Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262294/Gau-47461.inp" -scrdir="/scratch/webmo-1704971/262294/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 47463. 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-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY --------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ C2H2O2 glyoxal C2h ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 3 B5 4 A4 2 D3 0 Variables: B1 1.20212 B2 1.52519 B3 1.20212 B4 1.10698 B5 1.10698 A1 121.4741 A2 121.4741 A3 123.48793 A4 123.48793 D1 0. D2 180. D3 180. The following ModRedundant input section has been read: D 1 2 3 4 S 100 3.6000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2021 estimate D2E/DX2 ! ! R2 R(2,3) 1.5252 estimate D2E/DX2 ! ! R3 R(2,5) 1.107 estimate D2E/DX2 ! ! R4 R(3,4) 1.2021 estimate D2E/DX2 ! ! R5 R(3,6) 1.107 estimate D2E/DX2 ! ! A1 A(1,2,3) 121.4741 estimate D2E/DX2 ! ! A2 A(1,2,5) 123.4879 estimate D2E/DX2 ! ! A3 A(3,2,5) 115.038 estimate D2E/DX2 ! ! A4 A(2,3,4) 121.4741 estimate D2E/DX2 ! ! A5 A(2,3,6) 115.038 estimate D2E/DX2 ! ! A6 A(4,3,6) 123.4879 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 0.0 Scan ! ! D2 D(1,2,3,6) 180.0 estimate D2E/DX2 ! ! D3 D(5,2,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(5,2,3,6) 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 optimizations in scan= 101 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.202122 3 6 0 1.300800 0.000000 1.998444 4 8 0 2.371404 0.000000 1.451724 5 1 0 -0.923220 0.000000 1.812908 6 1 0 1.176712 0.000000 3.098443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202122 0.000000 3 C 2.384504 1.525192 0.000000 4 O 2.780479 2.384504 1.202122 0.000000 5 H 2.034446 1.106976 2.231745 3.314363 0.000000 6 H 3.314363 2.231745 1.106976 2.034446 2.462177 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C2V[SGV(C2H2O2)] Deg. of freedom 5 Full point group C2V NOp 4 Rotational constants (GHZ): 26.1518199 6.4101066 5.1482198 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.7480616231 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.60D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891558335 A.U. after 11 cycles NFock= 11 Conv=0.90D-09 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.17033 -19.17032 -10.29577 -10.29554 -1.10777 Alpha occ. eigenvalues -- -1.08232 -0.73309 -0.58510 -0.54939 -0.48909 Alpha occ. eigenvalues -- -0.47136 -0.46162 -0.40663 -0.33586 -0.28166 Alpha virt. eigenvalues -- -0.13397 -0.00235 0.00480 0.02682 0.02908 Alpha virt. eigenvalues -- 0.04775 0.06984 0.07564 0.09048 0.14215 Alpha virt. eigenvalues -- 0.14268 0.16827 0.18301 0.19832 0.22699 Alpha virt. eigenvalues -- 0.23339 0.25234 0.26404 0.26847 0.29616 Alpha virt. eigenvalues -- 0.30938 0.36685 0.43789 0.44437 0.47085 Alpha virt. eigenvalues -- 0.50829 0.52939 0.56268 0.57652 0.61076 Alpha virt. eigenvalues -- 0.63873 0.70809 0.72071 0.72691 0.81762 Alpha virt. eigenvalues -- 0.82305 0.86839 0.97069 1.00861 1.04505 Alpha virt. eigenvalues -- 1.05089 1.08032 1.08653 1.11042 1.19641 Alpha virt. eigenvalues -- 1.20857 1.22132 1.36063 1.41141 1.43871 Alpha virt. eigenvalues -- 1.45065 1.55835 1.56068 1.64156 1.69722 Alpha virt. eigenvalues -- 1.75946 1.85409 1.85618 1.87957 2.11826 Alpha virt. eigenvalues -- 2.16214 2.18575 2.36770 2.42435 2.46386 Alpha virt. eigenvalues -- 2.59688 2.63366 2.64295 2.65462 2.79627 Alpha virt. eigenvalues -- 2.92146 2.94470 3.16500 3.20899 3.28268 Alpha virt. eigenvalues -- 3.30611 3.32006 3.32743 3.37635 3.49680 Alpha virt. eigenvalues -- 3.54517 3.68169 3.88652 3.94076 4.30968 Alpha virt. eigenvalues -- 4.96285 4.99507 5.00169 5.24093 5.84240 Alpha virt. eigenvalues -- 6.03773 6.72604 6.75709 6.79404 6.80283 Alpha virt. eigenvalues -- 6.91422 7.00968 7.11489 7.14360 7.17544 Alpha virt. eigenvalues -- 7.24327 23.92542 23.98607 49.87144 49.94480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.977412 0.449104 -0.090074 0.009157 -0.056645 0.005153 2 C 0.449104 4.978747 0.152020 -0.090077 0.418532 -0.103641 3 C -0.090074 0.152020 4.978728 0.449117 -0.103631 0.418543 4 O 0.009157 -0.090077 0.449117 7.977401 0.005152 -0.056650 5 H -0.056645 0.418532 -0.103631 0.005152 0.622043 0.015750 6 H 0.005153 -0.103641 0.418543 -0.056650 0.015750 0.622045 Mulliken charges: 1 1 O -0.294107 2 C 0.195315 3 C 0.195296 4 O -0.294101 5 H 0.098799 6 H 0.098798 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.294107 2 C 0.294114 3 C 0.294094 4 O -0.294101 Electronic spatial extent (au): = 476.9378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9063 Y= 0.0000 Z= 3.1139 Tot= 3.6510 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8970 YY= -21.4669 ZZ= -15.9106 XY= 0.0000 XZ= -1.5546 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8055 YY= 0.6246 ZZ= 6.1809 XY= 0.0000 XZ= -1.5546 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -78.8734 YYY= 0.0000 ZZZ= -66.9597 XYY= -18.7005 XXY= 0.0000 XXZ= -34.9853 XZZ= -18.9373 YZZ= 0.0000 YYZ= -26.6129 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.8413 YYYY= -19.2250 ZZZZ= -270.0354 XXXY= 0.0000 XXXZ= -129.0979 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -90.2030 ZZZY= 0.0000 XXYY= -46.4027 XXZZ= -104.8764 YYZZ= -54.1696 XXYZ= 0.0000 YYXZ= -31.9316 ZZXY= 0.0000 N-N= 1.037480616231D+02 E-N=-7.428496724283D+02 KE= 2.271330066892D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.004606764 0.000000000 0.006139632 2 6 -0.000141590 -0.000000000 -0.009618455 3 6 0.008630072 0.000000000 -0.004248296 4 8 -0.003372091 -0.000000000 0.006894839 5 1 -0.002968181 -0.000000000 -0.001244986 6 1 0.002458554 0.000000000 0.002077266 ------------------------------------------------------------------- Cartesian Forces: Max 0.009618455 RMS 0.004240071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009047612 RMS 0.004268785 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 1.03764 R2 0.00000 0.29872 R3 0.00000 0.00000 0.32922 R4 0.00000 0.00000 0.00000 1.03764 R5 0.00000 0.00000 0.00000 0.00000 0.32922 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.00433 D2 0.00000 0.00000 0.00433 D3 0.00000 0.00000 0.00000 0.00433 D4 0.00000 0.00000 0.00000 0.00000 0.00433 ITU= 0 Eigenvalues --- 0.00433 0.00433 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.29872 0.32922 0.32922 1.03764 Eigenvalues --- 1.037641000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.14618414D-04 EMin= 4.32711919D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02575629 RMS(Int)= 0.00022443 Iteration 2 RMS(Cart)= 0.00021203 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27168 -0.00614 0.00000 -0.00591 -0.00591 2.26577 R2 2.88219 0.00905 0.00000 0.03020 0.03020 2.91239 R3 2.09188 0.00179 0.00000 0.00542 0.00542 2.09730 R4 2.27168 -0.00614 0.00000 -0.00591 -0.00591 2.26577 R5 2.09188 0.00179 0.00000 0.00542 0.00542 2.09730 A1 2.12012 0.00511 0.00000 0.02313 0.02313 2.14326 A2 2.15527 -0.00535 0.00000 -0.02896 -0.02896 2.12631 A3 2.00779 0.00024 0.00000 0.00583 0.00583 2.01362 A4 2.12012 0.00511 0.00000 0.02314 0.02314 2.14326 A5 2.00779 0.00024 0.00000 0.00583 0.00583 2.01362 A6 2.15527 -0.00535 0.00000 -0.02896 -0.02896 2.12631 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009048 0.000450 NO RMS Force 0.004419 0.000300 NO Maximum Displacement 0.059612 0.001800 NO RMS Displacement 0.025683 0.001200 NO Predicted change in Energy=-4.590727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.031545 -0.000000 -0.005631 2 6 0 -0.003809 0.000000 1.193042 3 6 0 1.310619 -0.000000 1.997707 4 8 0 2.390766 0.000000 1.477257 5 1 0 -0.932972 -0.000000 1.800007 6 1 0 1.192637 0.000000 3.101261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198993 0.000000 3 C 2.411382 1.541170 0.000000 4 O 2.840167 2.411383 1.198994 0.000000 5 H 2.018142 1.109843 2.252285 3.339372 0.000000 6 H 3.339371 2.252284 1.109843 2.018143 2.492284 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group CS[SG(C2H2O2)] Deg. of freedom 9 Full point group CS NOp 2 Rotational constants (GHZ): 26.9151194 6.1711984 5.0201580 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.2064861539 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.69D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003479 -0.000000 0.005684 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892000494 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000529293 0.000000000 0.002110161 2 6 -0.001387901 -0.000000000 -0.003428903 3 6 0.003685056 0.000000000 -0.000323579 4 8 -0.002119919 -0.000000000 0.000488144 5 1 0.000218668 0.000000000 0.000927172 6 1 -0.000925197 -0.000000000 0.000227004 ------------------------------------------------------------------- Cartesian Forces: Max 0.003685056 RMS 0.001465307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002121821 RMS 0.000942907 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 1 out of 101 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= -4.42D-04 DEPred=-4.59D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 6.21D-02 DXNew= 5.0454D-01 1.8630D-01 Trust test= 9.63D-01 RLast= 6.21D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.01359 R2 0.02510 0.28300 R3 0.00572 -0.00467 0.32802 R4 -0.02404 0.02510 0.00572 1.01360 R5 0.00572 -0.00467 -0.00120 0.00572 0.32802 A1 0.01657 -0.01105 -0.00317 0.01657 -0.00317 A2 -0.00396 -0.01038 -0.00086 -0.00396 -0.00086 A3 0.00141 0.00082 -0.00005 0.00141 -0.00005 A4 0.01657 -0.01106 -0.00317 0.01657 -0.00317 A5 0.00141 0.00082 -0.00005 0.00141 -0.00005 A6 -0.00396 -0.01038 -0.00086 -0.00396 -0.00086 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D4 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.24230 A2 -0.00591 0.17944 A3 0.00039 -0.00294 0.16042 A4 -0.00770 -0.00591 0.00039 0.24230 A5 0.00039 -0.00294 0.00042 0.00039 0.16042 A6 -0.00591 0.01944 -0.00294 -0.00591 -0.00294 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 D2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A6 D1 D2 D3 D4 A6 0.17944 D1 -0.00000 0.00433 D2 0.00000 -0.00000 0.00433 D3 0.00000 -0.00000 0.00000 0.00433 D4 0.00000 -0.00000 0.00000 0.00000 0.00433 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00433 0.00433 0.16000 0.17629 0.22000 Eigenvalues --- 0.22777 0.28225 0.32787 0.32922 0.99268 Eigenvalues --- 1.037641000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.14735017D-05 EMin= 4.32711919D-03 Quartic linear search produced a step of -0.02312. Iteration 1 RMS(Cart)= 0.00333201 RMS(Int)= 0.00001095 Iteration 2 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26577 -0.00212 0.00014 -0.00234 -0.00220 2.26357 R2 2.91239 0.00075 -0.00070 0.00418 0.00348 2.91587 R3 2.09730 0.00032 -0.00013 0.00127 0.00115 2.09845 R4 2.26577 -0.00212 0.00014 -0.00234 -0.00220 2.26357 R5 2.09730 0.00032 -0.00013 0.00127 0.00115 2.09845 A1 2.14326 -0.00010 -0.00053 0.00088 0.00034 2.14360 A2 2.12631 0.00099 0.00067 0.00431 0.00498 2.13128 A3 2.01362 -0.00089 -0.00013 -0.00519 -0.00532 2.00830 A4 2.14326 -0.00010 -0.00053 0.00088 0.00034 2.14360 A5 2.01362 -0.00089 -0.00013 -0.00519 -0.00532 2.00830 A6 2.12631 0.00099 0.00067 0.00431 0.00498 2.13129 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002122 0.000450 NO RMS Force 0.000976 0.000300 NO Maximum Displacement 0.008330 0.001800 NO RMS Displacement 0.003335 0.001200 NO Predicted change in Energy=-1.595586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.031975 -0.000000 -0.006151 2 6 0 -0.003852 -0.000000 1.191347 3 6 0 1.312148 0.000000 1.996974 4 8 0 2.391425 0.000000 1.477403 5 1 0 -0.930280 0.000000 1.803581 6 1 0 1.188229 -0.000000 3.100488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197829 0.000000 3 C 2.412297 1.543014 0.000000 4 O 2.841443 2.412298 1.197829 0.000000 5 H 2.020416 1.110449 2.250752 3.337681 0.000000 6 H 3.337680 2.250751 1.110450 2.020417 2.483958 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 26.9418233 6.1658360 5.0175357 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.2156421730 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.69D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= 0.000569 -0.000000 -0.000930 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892022399 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000130892 -0.000000001 0.000684812 2 6 -0.000563676 0.000000002 -0.001256886 3 6 0.001375800 -0.000000002 -0.000069685 4 8 -0.000669473 0.000000001 0.000194800 5 1 0.000061655 -0.000000001 0.000345000 6 1 -0.000335197 0.000000001 0.000101959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375800 RMS 0.000527731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687731 RMS 0.000330419 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.19D-05 DEPred=-1.60D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 5.0454D-01 3.4312D-02 Trust test= 1.37D+00 RLast= 1.14D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.97694 R2 0.05141 0.26855 R3 0.01373 -0.00957 0.32644 R4 -0.06070 0.05141 0.01373 0.97694 R5 0.01373 -0.00957 -0.00279 0.01373 0.32644 A1 0.02031 -0.01225 -0.00370 0.02031 -0.00370 A2 0.01440 -0.02210 -0.00458 0.01440 -0.00458 A3 -0.02020 0.01353 0.00413 -0.02020 0.00413 A4 0.02031 -0.01225 -0.00370 0.02031 -0.00370 A5 -0.02020 0.01353 0.00413 -0.02020 0.00413 A6 0.01440 -0.02210 -0.00458 0.01440 -0.00458 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.24244 A2 -0.00737 0.17099 A3 0.00171 0.00678 0.14958 A4 -0.00756 -0.00737 0.00171 0.24244 A5 0.00171 0.00677 -0.01042 0.00171 0.14958 A6 -0.00737 0.01099 0.00678 -0.00737 0.00677 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A6 D1 D2 D3 D4 A6 0.17099 D1 -0.00000 0.00433 D2 -0.00000 0.00000 0.00433 D3 -0.00000 -0.00000 -0.00000 0.00433 D4 0.00000 -0.00000 -0.00000 0.00000 0.00433 ITU= 1 1 0 Eigenvalues --- 0.00433 0.00433 0.12177 0.16000 0.22000 Eigenvalues --- 0.22774 0.27162 0.32685 0.32922 0.92966 Eigenvalues --- 1.037641000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.56211861D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63294 -0.63294 Iteration 1 RMS(Cart)= 0.00230681 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26357 -0.00069 -0.00139 0.00017 -0.00122 2.26234 R2 2.91587 0.00044 0.00221 0.00082 0.00302 2.91890 R3 2.09845 0.00014 0.00073 0.00008 0.00081 2.09925 R4 2.26357 -0.00069 -0.00139 0.00017 -0.00122 2.26235 R5 2.09845 0.00014 0.00073 0.00008 0.00081 2.09925 A1 2.14360 0.00005 0.00022 0.00064 0.00086 2.14446 A2 2.13128 0.00031 0.00315 -0.00047 0.00268 2.13397 A3 2.00830 -0.00036 -0.00337 -0.00018 -0.00355 2.00475 A4 2.14360 0.00005 0.00022 0.00064 0.00086 2.14447 A5 2.00830 -0.00036 -0.00337 -0.00018 -0.00355 2.00475 A6 2.13129 0.00031 0.00315 -0.00047 0.00268 2.13397 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D3 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000688 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.005159 0.001800 NO RMS Displacement 0.002308 0.001200 NO Predicted change in Energy=-3.781216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.033125 0.000000 -0.006794 2 6 0 -0.003986 0.000000 1.190033 3 6 0 1.313379 -0.000000 1.996495 4 8 0 2.392521 -0.000000 1.478135 5 1 0 -0.928592 -0.000000 1.805785 6 1 0 1.185499 0.000000 3.099988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197181 0.000000 3 C 2.413761 1.544614 0.000000 4 O 2.844077 2.413762 1.197182 0.000000 5 H 2.021708 1.110877 2.250068 3.337236 0.000000 6 H 3.337235 2.250067 1.110877 2.021709 2.478779 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 26.9730706 6.1555903 5.0118287 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1987456335 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.70D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892026216 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000015453 0.000000006 -0.000040413 2 6 -0.000005966 -0.000000022 0.000031663 3 6 -0.000025472 0.000000022 0.000019689 4 8 0.000043022 -0.000000006 -0.000004737 5 1 0.000008434 0.000000007 0.000000933 6 1 -0.000004565 -0.000000007 -0.000007135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043022 RMS 0.000018202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040810 RMS 0.000019540 Search for a local minimum. Step number 4 out of a maximum of 25 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.82D-06 DEPred=-3.78D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-03 DXNew= 5.0454D-01 2.2142D-02 Trust test= 1.01D+00 RLast= 7.38D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98653 R2 0.05003 0.26671 R3 0.01206 -0.00945 0.32672 R4 -0.05112 0.05003 0.01206 0.98652 R5 0.01205 -0.00945 -0.00250 0.01205 0.32672 A1 0.02325 -0.01438 -0.00431 0.02325 -0.00431 A2 0.01261 -0.02229 -0.00424 0.01261 -0.00424 A3 -0.01937 0.01472 0.00401 -0.01937 0.00401 A4 0.02325 -0.01438 -0.00431 0.02325 -0.00431 A5 -0.01936 0.01472 0.00401 -0.01937 0.00401 A6 0.01261 -0.02229 -0.00424 0.01261 -0.00424 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 D4 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.24191 A2 -0.00847 0.17106 A3 0.00319 0.00707 0.14866 A4 -0.00809 -0.00847 0.00319 0.24191 A5 0.00319 0.00707 -0.01134 0.00319 0.14866 A6 -0.00847 0.01106 0.00707 -0.00847 0.00707 D1 0.00000 0.00000 -0.00000 0.00000 -0.00000 D2 0.00000 0.00000 -0.00000 0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 0.00000 -0.00000 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.17106 D1 0.00000 0.00433 D2 0.00000 -0.00000 0.00433 D3 0.00000 -0.00000 -0.00000 0.00433 D4 -0.00000 -0.00000 0.00000 0.00000 0.00433 ITU= 1 1 1 0 Eigenvalues --- 0.00433 0.00433 0.11793 0.16000 0.22000 Eigenvalues --- 0.22788 0.27170 0.32729 0.32922 0.94796 Eigenvalues --- 1.037641000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.19291550D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13173 -0.20326 0.07153 Iteration 1 RMS(Cart)= 0.00014337 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26234 0.00004 -0.00000 0.00004 0.00003 2.26238 R2 2.91890 0.00002 0.00015 -0.00007 0.00008 2.91897 R3 2.09925 -0.00001 0.00002 -0.00004 -0.00002 2.09924 R4 2.26235 0.00004 -0.00000 0.00004 0.00003 2.26238 R5 2.09925 -0.00001 0.00002 -0.00004 -0.00002 2.09924 A1 2.14446 0.00003 0.00009 0.00004 0.00013 2.14460 A2 2.13397 -0.00001 -0.00000 -0.00000 -0.00000 2.13396 A3 2.00475 -0.00002 -0.00009 -0.00004 -0.00013 2.00462 A4 2.14447 0.00003 0.00009 0.00004 0.00013 2.14460 A5 2.00475 -0.00002 -0.00009 -0.00004 -0.00013 2.00462 A6 2.13397 -0.00001 -0.00000 -0.00000 -0.00000 2.13397 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D4 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-7.048229D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1972 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5446 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1109 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1972 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1109 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.8688 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.2674 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.8639 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.8689 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.8638 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2674 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(1,2,3,6) -180.0 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) -180.0 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00895499 RMS(Int)= 0.00811283 Iteration 2 RMS(Cart)= 0.00013610 RMS(Int)= 0.00811210 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811210 Iteration 1 RMS(Cart)= 0.00223997 RMS(Int)= 0.00202913 Iteration 2 RMS(Cart)= 0.00056053 RMS(Int)= 0.00221129 Iteration 3 RMS(Cart)= 0.00014026 RMS(Int)= 0.00230754 Iteration 4 RMS(Cart)= 0.00003510 RMS(Int)= 0.00233424 Iteration 5 RMS(Cart)= 0.00000878 RMS(Int)= 0.00234108 Iteration 6 RMS(Cart)= 0.00000220 RMS(Int)= 0.00234280 Iteration 7 RMS(Cart)= 0.00000055 RMS(Int)= 0.00234323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.033409 -0.011734 -0.006713 2 6 0 -0.003854 0.010782 1.189917 3 6 0 1.313422 -0.010782 1.996325 4 8 0 2.392578 0.011734 1.478425 5 1 0 -0.928272 0.006745 1.805923 6 1 0 1.185231 -0.006745 3.099765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197207 0.000000 3 C 2.413735 1.544660 0.000000 4 O 2.844573 2.413736 1.197207 0.000000 5 H 2.021576 1.110868 2.249834 3.336964 0.000000 6 H 3.336962 2.249833 1.110869 2.021577 2.478126 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 26.9805066 6.1539562 5.0116043 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1964863717 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.70D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000031 -0.009274 0.000082 Rot= 0.999998 0.000922 0.000000 -0.001505 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891901004 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000007676 0.001540385 -0.000070632 2 6 -0.000012370 -0.005508836 0.000042187 3 6 -0.000032004 0.005508876 0.000030266 4 8 0.000066431 -0.001540417 -0.000025447 5 1 -0.000018987 0.001664899 0.000004654 6 1 0.000004606 -0.001664908 0.000018972 ------------------------------------------------------------------- Cartesian Forces: Max 0.005508876 RMS 0.001986051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003111165 RMS 0.001115058 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98653 R2 0.05003 0.26671 R3 0.01206 -0.00945 0.32672 R4 -0.05112 0.05003 0.01206 0.98652 R5 0.01205 -0.00945 -0.00250 0.01205 0.32672 A1 0.02325 -0.01438 -0.00431 0.02325 -0.00431 A2 0.01261 -0.02229 -0.00424 0.01261 -0.00424 A3 -0.01937 0.01472 0.00401 -0.01937 0.00401 A4 0.02325 -0.01438 -0.00431 0.02325 -0.00431 A5 -0.01936 0.01472 0.00401 -0.01937 0.00401 A6 0.01261 -0.02229 -0.00424 0.01261 -0.00424 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 D4 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.24191 A2 -0.00847 0.17106 A3 0.00319 0.00707 0.14866 A4 -0.00809 -0.00847 0.00319 0.24191 A5 0.00319 0.00707 -0.01134 0.00319 0.14866 A6 -0.00847 0.01106 0.00707 -0.00847 0.00707 D1 0.00000 0.00000 -0.00000 0.00000 -0.00000 D2 0.00000 0.00000 -0.00000 0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 0.00000 -0.00000 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.17106 D1 0.00000 0.00433 D2 0.00000 -0.00000 0.00433 D3 0.00000 -0.00000 -0.00000 0.00433 D4 -0.00000 -0.00000 0.00000 0.00000 0.00433 ITU= 0 Eigenvalues --- 0.00436 0.00441 0.11793 0.16000 0.22003 Eigenvalues --- 0.22790 0.27170 0.32729 0.32922 0.94796 Eigenvalues --- 1.037641000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20685096D-03 EMin= 4.35522409D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07639841 RMS(Int)= 0.04086437 Iteration 2 RMS(Cart)= 0.03095986 RMS(Int)= 0.00362527 Iteration 3 RMS(Cart)= 0.00123905 RMS(Int)= 0.00343048 Iteration 4 RMS(Cart)= 0.00000130 RMS(Int)= 0.00343048 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00343048 Iteration 1 RMS(Cart)= 0.00010425 RMS(Int)= 0.00009376 Iteration 2 RMS(Cart)= 0.00002637 RMS(Int)= 0.00010223 Iteration 3 RMS(Cart)= 0.00000667 RMS(Int)= 0.00010676 Iteration 4 RMS(Cart)= 0.00000169 RMS(Int)= 0.00010803 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00010836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26239 0.00004 0.00000 -0.00002 -0.00002 2.26237 R2 2.91898 0.00001 0.00000 0.00033 0.00033 2.91931 R3 2.09924 0.00001 0.00000 0.00009 0.00009 2.09933 R4 2.26239 0.00004 0.00000 -0.00002 -0.00002 2.26237 R5 2.09924 0.00001 0.00000 0.00009 0.00009 2.09933 A1 2.14433 0.00009 0.00000 0.00219 -0.00321 2.14111 A2 2.13370 -0.00002 0.00000 0.00209 -0.00338 2.13032 A3 2.00436 0.00005 0.00000 0.00290 -0.00251 2.00185 A4 2.14433 0.00009 0.00000 0.00219 -0.00321 2.14112 A5 2.00436 0.00005 0.00000 0.00290 -0.00251 2.00185 A6 2.13370 -0.00002 0.00000 0.00209 -0.00338 2.13032 D1 0.06283 -0.00299 0.00000 0.00000 0.00000 0.06283 D2 -3.12065 0.00006 0.00000 0.19015 0.18991 -2.93074 D3 -3.12065 0.00006 0.00000 0.19014 0.18990 -2.93074 D4 -0.02094 0.00311 0.00000 0.38029 0.37981 0.35887 Item Value Threshold Converged? Maximum Force 0.002115 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.227562 0.001800 NO RMS Displacement 0.104825 0.001200 NO Predicted change in Energy=-7.304994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.030085 -0.092209 -0.000459 2 6 0 -0.006351 -0.032982 1.195035 3 6 0 1.310000 0.032984 2.000877 4 8 0 2.385497 0.092207 1.478308 5 1 0 -0.926938 0.127165 1.795874 6 1 0 1.193574 -0.127166 3.094007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197196 0.000000 3 C 2.411814 1.544834 0.000000 4 O 2.838274 2.411815 1.197196 0.000000 5 H 2.019724 1.110916 2.248286 3.327806 0.000000 6 H 3.327804 2.248285 1.110916 2.019724 2.499281 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 26.9053915 6.1712405 5.0283899 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.2493846294 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.74D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001188 -0.119849 0.007180 Rot= 0.999740 0.011913 0.000000 -0.019458 Ang= 2.61 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890103488 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000261683 -0.005803643 -0.000290726 2 6 0.000471281 0.021198103 -0.000765412 3 6 0.000467237 -0.021198719 -0.000768074 4 8 0.000377444 0.005804012 0.000101312 5 1 -0.000837393 -0.006538048 0.000671516 6 1 -0.000216886 0.006538296 0.001051383 ------------------------------------------------------------------- Cartesian Forces: Max 0.021198719 RMS 0.007658822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012207429 RMS 0.004352810 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 1.80D-03 DEPred=-7.30D-04 R=-2.46D+00 Trust test=-2.46D+00 RLast= 4.65D-01 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98656 R2 0.05010 0.26666 R3 0.01207 -0.00946 0.32672 R4 -0.05109 0.05009 0.01207 0.98655 R5 0.01207 -0.00946 -0.00251 0.01207 0.32672 A1 0.02320 -0.01416 -0.00425 0.02320 -0.00425 A2 0.01251 -0.02214 -0.00420 0.01251 -0.00420 A3 -0.01932 0.01489 0.00406 -0.01932 0.00406 A4 0.02320 -0.01416 -0.00425 0.02320 -0.00425 A5 -0.01932 0.01489 0.00406 -0.01932 0.00406 A6 0.01251 -0.02214 -0.00420 0.01251 -0.00420 D1 0.00130 0.00083 0.00025 0.00130 0.00025 D2 0.00008 -0.00025 -0.00006 0.00008 -0.00006 D3 0.00008 -0.00025 -0.00006 0.00008 -0.00006 D4 -0.00114 -0.00132 -0.00037 -0.00114 -0.00037 A1 A2 A3 A4 A5 A1 0.24141 A2 -0.00894 0.17067 A3 0.00298 0.00678 0.14869 A4 -0.00859 -0.00894 0.00298 0.24141 A5 0.00298 0.00678 -0.01131 0.00298 0.14869 A6 -0.00894 0.01067 0.00678 -0.00894 0.00678 D1 0.00129 -0.00043 0.00269 0.00129 0.00270 D2 0.00058 0.00054 0.00027 0.00058 0.00027 D3 0.00058 0.00054 0.00027 0.00058 0.00027 D4 -0.00013 0.00151 -0.00216 -0.00013 -0.00216 A6 D1 D2 D3 D4 A6 0.17068 D1 -0.00043 0.03894 D2 0.00054 -0.00109 0.00365 D3 0.00054 -0.00109 -0.00068 0.00365 D4 0.00151 -0.03680 -0.00026 -0.00027 0.04060 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00538 0.02789 0.11812 0.16000 0.22034 Eigenvalues --- 0.22810 0.27160 0.32729 0.32922 0.94802 Eigenvalues --- 1.037641000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08457695D-06 EMin= 5.38234501D-03 Quartic linear search produced a step of -0.79965. Iteration 1 RMS(Cart)= 0.06737940 RMS(Int)= 0.02350157 Iteration 2 RMS(Cart)= 0.01762922 RMS(Int)= 0.00068099 Iteration 3 RMS(Cart)= 0.00041913 RMS(Int)= 0.00055626 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00055626 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26237 0.00058 0.00002 0.00025 0.00026 2.26264 R2 2.91931 0.00036 -0.00026 -0.00011 -0.00038 2.91894 R3 2.09933 0.00011 -0.00007 0.00002 -0.00005 2.09927 R4 2.26237 0.00058 0.00002 0.00025 0.00026 2.26264 R5 2.09933 0.00011 -0.00007 0.00002 -0.00005 2.09928 A1 2.14111 0.00063 0.00257 0.00005 0.00350 2.14462 A2 2.13032 -0.00020 0.00270 -0.00126 0.00232 2.13265 A3 2.00185 0.00117 0.00201 0.00118 0.00407 2.00592 A4 2.14112 0.00063 0.00257 0.00005 0.00350 2.14462 A5 2.00185 0.00117 0.00201 0.00118 0.00407 2.00592 A6 2.13032 -0.00020 0.00270 -0.00126 0.00232 2.13265 D1 0.06283 0.01142 -0.00000 0.00000 -0.00000 0.06283 D2 -2.93074 -0.00039 -0.15186 0.00030 -0.15156 -3.08229 D3 -2.93074 -0.00039 -0.15185 0.00032 -0.15153 -3.08228 D4 0.35887 -0.01221 -0.30371 0.00063 -0.30309 0.05578 Item Value Threshold Converged? Maximum Force 0.008431 0.000450 NO RMS Force 0.002798 0.000300 NO Maximum Displacement 0.181230 0.001800 NO RMS Displacement 0.083679 0.001200 NO Predicted change in Energy=-1.192046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.033724 -0.027947 -0.006435 2 6 0 -0.004073 0.001972 1.190159 3 6 0 1.313306 -0.001977 1.996631 4 8 0 2.392473 0.027950 1.478832 5 1 0 -0.929138 0.031266 1.804545 6 1 0 1.186852 -0.031263 3.099910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197335 0.000000 3 C 2.414007 1.544635 0.000000 4 O 2.845271 2.414008 1.197336 0.000000 5 H 2.021118 1.110888 2.250901 3.337543 0.000000 6 H 3.337543 2.250900 1.110889 2.021119 2.481792 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 26.9866319 6.1509252 5.0102712 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1855990351 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.71D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000197 -0.024037 0.000532 Rot= 0.999990 0.002388 0.000000 -0.003902 Ang= 0.52 deg. B after Tr= 0.004721 0.095810 -0.004364 Rot= 0.999834 -0.009523 -0.000000 0.015553 Ang= -2.09 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892021373 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000123963 0.000065031 0.000139583 2 6 -0.000144571 -0.000104028 -0.000199330 3 6 0.000243234 0.000104903 0.000038170 4 8 -0.000180585 -0.000065482 -0.000047094 5 1 0.000123313 -0.000009838 0.000122767 6 1 -0.000165355 0.000009414 -0.000054095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243234 RMS 0.000125168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209282 RMS 0.000117641 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 DE= -1.20D-04 DEPred=-1.19D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.40D-02 DXNew= 2.5227D-01 2.8200D-01 Trust test= 1.01D+00 RLast= 9.40D-02 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98673 R2 0.05025 0.26675 R3 0.01212 -0.00942 0.32673 R4 -0.05091 0.05025 0.01212 0.98673 R5 0.01212 -0.00942 -0.00250 0.01212 0.32673 A1 0.02331 -0.01401 -0.00421 0.02331 -0.00421 A2 0.01228 -0.02229 -0.00426 0.01228 -0.00425 A3 -0.01911 0.01507 0.00412 -0.01911 0.00412 A4 0.02331 -0.01401 -0.00421 0.02331 -0.00421 A5 -0.01911 0.01507 0.00412 -0.01911 0.00412 A6 0.01227 -0.02229 -0.00426 0.01228 -0.00425 D1 -0.00005 -0.00104 -0.00026 -0.00005 -0.00026 D2 0.00012 -0.00018 -0.00004 0.00012 -0.00004 D3 0.00013 -0.00018 -0.00004 0.00013 -0.00004 D4 0.00030 0.00067 0.00017 0.00030 0.00017 A1 A2 A3 A4 A5 A1 0.24143 A2 -0.00915 0.17092 A3 0.00313 0.00651 0.14895 A4 -0.00857 -0.00915 0.00313 0.24143 A5 0.00313 0.00650 -0.01105 0.00313 0.14895 A6 -0.00915 0.01092 0.00651 -0.00915 0.00650 D1 0.00121 0.00217 0.00091 0.00121 0.00091 D2 0.00059 0.00045 0.00033 0.00059 0.00033 D3 0.00059 0.00045 0.00033 0.00059 0.00033 D4 -0.00004 -0.00127 -0.00025 -0.00004 -0.00026 A6 D1 D2 D3 D4 A6 0.17092 D1 0.00217 0.03883 D2 0.00045 -0.00111 0.00365 D3 0.00045 -0.00112 -0.00068 0.00365 D4 -0.00127 -0.03673 -0.00024 -0.00024 0.04057 ITU= 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00433 0.02771 0.11865 0.16000 0.22000 Eigenvalues --- 0.22838 0.27186 0.32730 0.32922 0.94837 Eigenvalues --- 1.037641000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.60426063D-07 EMin= 4.32771425D-03 Quartic linear search produced a step of -0.01046. Iteration 1 RMS(Cart)= 0.00092157 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26264 -0.00014 -0.00000 -0.00023 -0.00023 2.26240 R2 2.91894 -0.00012 0.00000 -0.00002 -0.00002 2.91892 R3 2.09927 -0.00004 -0.00000 -0.00003 -0.00003 2.09925 R4 2.26264 -0.00014 -0.00000 -0.00023 -0.00023 2.26240 R5 2.09928 -0.00004 -0.00000 -0.00003 -0.00003 2.09925 A1 2.14462 -0.00006 -0.00000 -0.00006 -0.00006 2.14456 A2 2.13265 0.00021 0.00001 0.00127 0.00128 2.13393 A3 2.00592 -0.00015 -0.00002 -0.00121 -0.00122 2.00469 A4 2.14462 -0.00006 -0.00000 -0.00006 -0.00006 2.14456 A5 2.00592 -0.00015 -0.00002 -0.00121 -0.00122 2.00469 A6 2.13265 0.00021 0.00001 0.00127 0.00128 2.13393 D1 0.06283 -0.00009 -0.00000 0.00000 0.00000 0.06283 D2 -3.08229 -0.00003 -0.00040 0.00028 -0.00012 -3.08241 D3 -3.08228 -0.00004 -0.00040 0.00009 -0.00031 -3.08259 D4 0.05578 0.00001 -0.00080 0.00037 -0.00043 0.05535 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.002355 0.001800 NO RMS Displacement 0.000922 0.001200 YES Predicted change in Energy=-4.935306D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.033534 -0.027888 -0.006489 2 6 0 -0.003959 0.002044 1.189984 3 6 0 1.313410 -0.001986 1.996450 4 8 0 2.392436 0.027859 1.478638 5 1 0 -0.928263 0.031110 1.805497 6 1 0 1.185606 -0.031139 3.099562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197212 0.000000 3 C 2.413854 1.544624 0.000000 4 O 2.845003 2.413855 1.197213 0.000000 5 H 2.021710 1.110874 2.250035 3.336749 0.000000 6 H 3.336744 2.250034 1.110874 2.021711 2.479298 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 26.9845239 6.1523216 5.0111207 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1932575732 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.71D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= 0.000137 0.000091 -0.000222 Rot= 1.000000 -0.000001 0.000000 0.000024 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892021886 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000001569 0.000074151 -0.000002175 2 6 0.000025655 -0.000135172 0.000013810 3 6 -0.000023382 0.000125479 -0.000017634 4 8 0.000002652 -0.000069323 0.000000621 5 1 0.000004310 0.000001099 0.000006291 6 1 -0.000007666 0.000003767 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135172 RMS 0.000050649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101492 RMS 0.000032115 Search for a local minimum. Step number 4 out of a maximum of 25 on scan point 2 out of 101 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 2 1 3 4 DE= -5.13D-07 DEPred=-4.94D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.59D-03 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98773 R2 0.04589 0.25988 R3 0.01234 -0.01052 0.32677 R4 -0.04991 0.04589 0.01234 0.98773 R5 0.01234 -0.01052 -0.00245 0.01234 0.32677 A1 0.02583 -0.01432 -0.00359 0.02583 -0.00359 A2 0.01202 -0.01495 -0.00425 0.01202 -0.00425 A3 -0.01945 0.00992 0.00401 -0.01945 0.00401 A4 0.02590 -0.01428 -0.00357 0.02589 -0.00357 A5 -0.01949 0.00990 0.00400 -0.01949 0.00400 A6 0.01201 -0.01495 -0.00426 0.01202 -0.00425 D1 0.00046 -0.00045 -0.00013 0.00046 -0.00013 D2 -0.00055 -0.00057 -0.00021 -0.00055 -0.00021 D3 0.00087 0.00026 0.00014 0.00087 0.00014 D4 -0.00013 0.00014 0.00006 -0.00013 0.00006 A1 A2 A3 A4 A5 A1 0.24335 A2 -0.01240 0.16940 A3 0.00502 0.00818 0.14741 A4 -0.00662 -0.01250 0.00508 0.24341 A5 0.00499 0.00825 -0.01264 0.00505 0.14732 A6 -0.01241 0.00940 0.00818 -0.01250 0.00824 D1 0.00136 0.00141 0.00148 0.00136 0.00148 D2 0.00025 0.00141 -0.00029 0.00025 -0.00029 D3 0.00095 -0.00061 0.00103 0.00096 0.00103 D4 -0.00015 -0.00062 -0.00074 -0.00015 -0.00075 A6 D1 D2 D3 D4 A6 0.16941 D1 0.00141 0.03875 D2 0.00141 -0.00109 0.00367 D3 -0.00061 -0.00114 -0.00070 0.00368 D4 -0.00062 -0.03665 -0.00027 -0.00021 0.04049 ITU= 0 1 -1 0 Eigenvalues --- 0.00433 0.02766 0.11567 0.16000 0.22000 Eigenvalues --- 0.23350 0.26122 0.32771 0.32922 0.94977 Eigenvalues --- 1.037641000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.80215546D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02777 -0.02777 Iteration 1 RMS(Cart)= 0.00032858 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26240 0.00000 -0.00001 0.00000 -0.00000 2.26240 R2 2.91892 -0.00003 -0.00000 -0.00011 -0.00011 2.91880 R3 2.09925 -0.00000 -0.00000 0.00000 -0.00000 2.09925 R4 2.26240 0.00000 -0.00001 0.00000 -0.00000 2.26240 R5 2.09925 -0.00000 -0.00000 0.00000 -0.00000 2.09925 A1 2.14456 0.00001 -0.00000 0.00005 0.00005 2.14460 A2 2.13393 0.00000 0.00004 0.00001 0.00005 2.13398 A3 2.00469 -0.00001 -0.00003 -0.00006 -0.00009 2.00460 A4 2.14456 0.00001 -0.00000 0.00005 0.00005 2.14461 A5 2.00469 -0.00001 -0.00003 -0.00006 -0.00010 2.00460 A6 2.13393 0.00000 0.00004 0.00001 0.00005 2.13397 D1 0.06283 -0.00010 0.00000 0.00000 0.00000 0.06283 D2 -3.08241 -0.00004 -0.00000 -0.00114 -0.00114 -3.08356 D3 -3.08259 -0.00003 -0.00001 0.00108 0.00107 -3.08151 D4 0.05535 0.00003 -0.00001 -0.00006 -0.00007 0.05528 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000715 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-9.001764D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1972 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5446 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1109 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1972 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1109 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.874 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.2651 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.8606 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.874 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.8605 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2651 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 3.6 -DE/DX = -0.0001 ! ! D2 D(1,2,3,6) -176.6094 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) -176.6193 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) 3.1713 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00896294 RMS(Int)= 0.00811313 Iteration 2 RMS(Cart)= 0.00013602 RMS(Int)= 0.00811240 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811240 Iteration 1 RMS(Cart)= 0.00224367 RMS(Int)= 0.00202949 Iteration 2 RMS(Cart)= 0.00056161 RMS(Int)= 0.00221171 Iteration 3 RMS(Cart)= 0.00014056 RMS(Int)= 0.00230800 Iteration 4 RMS(Cart)= 0.00003518 RMS(Int)= 0.00233473 Iteration 5 RMS(Cart)= 0.00000881 RMS(Int)= 0.00234157 Iteration 6 RMS(Cart)= 0.00000220 RMS(Int)= 0.00234329 Iteration 7 RMS(Cart)= 0.00000055 RMS(Int)= 0.00234372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.034325 -0.039419 -0.006130 2 6 0 -0.003547 0.012447 1.189568 3 6 0 1.313607 -0.013132 1.995885 4 8 0 2.392447 0.039762 1.479514 5 1 0 -0.927483 0.037997 1.805789 6 1 0 1.184997 -0.037654 3.099016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197218 0.000000 3 C 2.413644 1.544569 0.000000 4 O 2.846512 2.413628 1.197219 0.000000 5 H 2.021578 1.110874 2.249719 3.335925 0.000000 6 H 3.335968 2.249697 1.110874 2.021563 2.478050 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.0106053 6.1474887 5.0107895 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1904883195 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.72D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000141 -0.009030 0.000245 Rot= 0.999998 0.000803 -0.000001 -0.001571 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891887775 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000003716 0.001584766 -0.000136302 2 6 -0.000006699 -0.005588027 0.000146782 3 6 -0.000143950 0.005700699 0.000088550 4 8 0.000125493 -0.001640890 -0.000072660 5 1 0.000002124 0.001635643 -0.000018124 6 1 0.000019316 -0.001692191 -0.000008246 ------------------------------------------------------------------- Cartesian Forces: Max 0.005700699 RMS 0.002035210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003145852 RMS 0.001141384 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98773 R2 0.04589 0.25988 R3 0.01234 -0.01052 0.32677 R4 -0.04991 0.04589 0.01234 0.98773 R5 0.01234 -0.01052 -0.00245 0.01234 0.32677 A1 0.02583 -0.01432 -0.00359 0.02583 -0.00359 A2 0.01202 -0.01495 -0.00425 0.01202 -0.00425 A3 -0.01945 0.00992 0.00401 -0.01945 0.00401 A4 0.02590 -0.01428 -0.00357 0.02589 -0.00357 A5 -0.01949 0.00990 0.00400 -0.01949 0.00400 A6 0.01201 -0.01495 -0.00426 0.01202 -0.00425 D1 0.00046 -0.00045 -0.00013 0.00046 -0.00013 D2 -0.00055 -0.00057 -0.00021 -0.00055 -0.00021 D3 0.00087 0.00026 0.00014 0.00087 0.00014 D4 -0.00013 0.00014 0.00006 -0.00013 0.00006 A1 A2 A3 A4 A5 A1 0.24335 A2 -0.01240 0.16940 A3 0.00502 0.00818 0.14741 A4 -0.00662 -0.01250 0.00508 0.24341 A5 0.00499 0.00825 -0.01264 0.00505 0.14732 A6 -0.01241 0.00940 0.00818 -0.01250 0.00824 D1 0.00136 0.00141 0.00148 0.00136 0.00148 D2 0.00025 0.00141 -0.00029 0.00025 -0.00029 D3 0.00095 -0.00061 0.00103 0.00096 0.00103 D4 -0.00015 -0.00062 -0.00074 -0.00015 -0.00075 A6 D1 D2 D3 D4 A6 0.16941 D1 0.00141 0.03875 D2 0.00141 -0.00109 0.00367 D3 -0.00061 -0.00114 -0.00070 0.00368 D4 -0.00062 -0.03665 -0.00027 -0.00021 0.04049 ITU= 0 Eigenvalues --- 0.00443 0.02769 0.11567 0.16000 0.22003 Eigenvalues --- 0.23352 0.26122 0.32771 0.32922 0.94977 Eigenvalues --- 1.037641000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.41553026D-04 EMin= 4.43402261D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02119643 RMS(Int)= 0.00044881 Iteration 2 RMS(Cart)= 0.00041714 RMS(Int)= 0.00017425 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00017425 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26241 0.00007 0.00000 0.00010 0.00010 2.26251 R2 2.91881 -0.00003 0.00000 -0.00012 -0.00012 2.91869 R3 2.09925 0.00003 0.00000 0.00007 0.00007 2.09931 R4 2.26242 0.00007 0.00000 0.00010 0.00010 2.26252 R5 2.09925 0.00003 0.00000 0.00007 0.00007 2.09932 A1 2.14430 0.00013 0.00000 0.00046 0.00036 2.14466 A2 2.13368 -0.00003 0.00000 -0.00014 -0.00023 2.13345 A3 2.00431 0.00003 0.00000 0.00071 0.00061 2.00492 A4 2.14427 0.00013 0.00000 0.00070 0.00032 2.14459 A5 2.00428 0.00004 0.00000 0.00116 0.00079 2.00506 A6 2.13365 -0.00003 0.00000 0.00025 -0.00013 2.13352 D1 0.12566 -0.00310 0.00000 0.00000 0.00000 0.12566 D2 -3.06261 0.00008 0.00000 0.05006 0.05005 -3.01256 D3 -3.06057 -0.00003 0.00000 0.02565 0.02565 -3.03492 D4 0.03434 0.00315 0.00000 0.07570 0.07570 0.11005 Item Value Threshold Converged? Maximum Force 0.002114 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.049302 0.001800 NO RMS Displacement 0.021200 0.001200 NO Predicted change in Energy=-1.219075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.034479 -0.057610 -0.005249 2 6 0 -0.003786 0.007763 1.189840 3 6 0 1.313330 -0.000275 1.996463 4 8 0 2.392098 0.053855 1.479944 5 1 0 -0.927757 0.060010 1.804385 6 1 0 1.186291 -0.063744 3.098259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197270 0.000000 3 C 2.413862 1.544506 0.000000 4 O 2.847191 2.413823 1.197272 0.000000 5 H 2.021523 1.110908 2.250111 3.335676 0.000000 6 H 3.334978 2.250213 1.110910 2.021569 2.481657 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.0162351 6.1445779 5.0102600 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1839462013 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.73D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000229 -0.026306 0.000891 Rot= 0.999988 0.003655 0.000016 -0.003114 Ang= 0.55 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892002008 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000089580 0.000469254 0.000005206 2 6 -0.000078182 -0.000934616 0.000127726 3 6 0.000072316 -0.000303350 -0.000158204 4 8 -0.000038024 0.000149443 0.000013907 5 1 0.000038068 0.000322383 0.000016436 6 1 -0.000083757 0.000296887 -0.000005072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934616 RMS 0.000285897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660784 RMS 0.000233167 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 3 out of 101 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= -1.14D-04 DEPred=-1.22D-04 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 9.43D-02 DXNew= 4.2426D-01 2.8296D-01 Trust test= 9.37D-01 RLast= 9.43D-02 DXMaxT set to 2.83D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98776 R2 0.04593 0.25990 R3 0.01235 -0.01050 0.32677 R4 -0.04989 0.04593 0.01235 0.98775 R5 0.01235 -0.01050 -0.00245 0.01235 0.32677 A1 0.02588 -0.01424 -0.00358 0.02588 -0.00357 A2 0.01198 -0.01499 -0.00427 0.01198 -0.00427 A3 -0.01944 0.00994 0.00401 -0.01945 0.00401 A4 0.02590 -0.01424 -0.00358 0.02589 -0.00357 A5 -0.01945 0.00995 0.00401 -0.01945 0.00402 A6 0.01198 -0.01498 -0.00427 0.01198 -0.00426 D1 0.00002 -0.00173 -0.00018 0.00002 -0.00023 D2 -0.00029 -0.00030 -0.00013 -0.00028 -0.00011 D3 0.00065 0.00007 0.00006 0.00063 0.00005 D4 0.00033 0.00150 0.00011 0.00033 0.00017 A1 A2 A3 A4 A5 A1 0.24344 A2 -0.01248 0.16945 A3 0.00502 0.00817 0.14741 A4 -0.00662 -0.01252 0.00507 0.24338 A5 0.00507 0.00819 -0.01263 0.00507 0.14738 A6 -0.01247 0.00944 0.00817 -0.01253 0.00820 D1 0.00066 0.00238 0.00157 0.00184 0.00062 D2 0.00076 0.00109 -0.00024 0.00043 0.00007 D3 0.00050 -0.00036 0.00097 0.00075 0.00072 D4 0.00060 -0.00165 -0.00084 -0.00066 0.00017 A6 D1 D2 D3 D4 A6 0.16944 D1 0.00232 0.03689 D2 0.00115 -0.00768 0.00574 D3 -0.00042 0.00559 -0.00233 0.00486 D4 -0.00158 -0.03466 0.00676 -0.00739 0.03836 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00434 0.02939 0.11569 0.16001 0.22005 Eigenvalues --- 0.23367 0.26121 0.32770 0.32922 0.94983 Eigenvalues --- 1.037641000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.40510316D-04 EMin= 4.34077027D-03 Quartic linear search produced a step of -0.05057. Iteration 1 RMS(Cart)= 0.03568974 RMS(Int)= 0.00257779 Iteration 2 RMS(Cart)= 0.00226532 RMS(Int)= 0.00145815 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00145815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00145815 Iteration 1 RMS(Cart)= 0.00001499 RMS(Int)= 0.00001354 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00001476 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00001541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26251 -0.00003 -0.00000 -0.00027 -0.00028 2.26223 R2 2.91869 -0.00012 0.00001 -0.00041 -0.00040 2.91829 R3 2.09931 -0.00001 -0.00000 0.00000 -0.00000 2.09931 R4 2.26252 -0.00003 -0.00001 -0.00027 -0.00028 2.26224 R5 2.09932 -0.00001 -0.00000 -0.00001 -0.00001 2.09930 A1 2.14466 -0.00007 -0.00002 0.00038 -0.00259 2.14207 A2 2.13345 0.00008 0.00001 0.00255 -0.00041 2.13304 A3 2.00492 0.00000 -0.00003 -0.00051 -0.00349 2.00143 A4 2.14459 0.00004 -0.00002 0.00031 -0.00107 2.14353 A5 2.00506 -0.00010 -0.00004 -0.00176 -0.00316 2.00191 A6 2.13352 0.00006 0.00001 0.00173 0.00037 2.13389 D1 0.12566 -0.00023 -0.00000 0.00000 0.00000 0.12567 D2 -3.01256 -0.00066 -0.00253 -0.09351 -0.09585 -3.10841 D3 -3.03492 0.00052 -0.00130 0.14176 0.14021 -2.89471 D4 0.11005 0.00009 -0.00383 0.04826 0.04436 0.15441 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.084472 0.001800 NO RMS Displacement 0.035775 0.001200 NO Predicted change in Energy=-7.075011D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.033314 -0.047258 -0.005426 2 6 0 -0.004899 -0.036937 1.191314 3 6 0 1.313624 -0.034639 1.995263 4 8 0 2.387611 0.083145 1.479714 5 1 0 -0.922074 0.093749 1.804361 6 1 0 1.184746 -0.058061 3.098416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197122 0.000000 3 C 2.411878 1.544293 0.000000 4 O 2.843154 2.412820 1.197126 0.000000 5 H 2.021165 1.110908 2.247503 3.325586 0.000000 6 H 3.334310 2.247830 1.110903 2.021637 2.477158 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 26.9725713 6.1582472 5.0204303 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.2287245819 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.73D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002967 0.008255 0.000894 Rot= 0.999892 -0.010893 -0.000245 -0.009845 Ang= -1.68 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891361988 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000730729 -0.003649669 -0.000330309 2 6 0.001433578 0.008691943 -0.001056021 3 6 -0.000874405 0.003090134 0.001274193 4 8 0.000221698 -0.002254756 -0.000307402 5 1 -0.000448823 -0.003879703 0.000347905 6 1 0.000398681 -0.001997949 0.000071634 ------------------------------------------------------------------- Cartesian Forces: Max 0.008691943 RMS 0.002680987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005800931 RMS 0.002187506 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 3 out of 101 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= 6.40D-04 DEPred=-7.08D-05 R=-9.05D+00 Trust test=-9.05D+00 RLast= 1.76D-01 DXMaxT set to 1.41D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98777 R2 0.04601 0.26002 R3 0.01238 -0.01047 0.32678 R4 -0.04994 0.04594 0.01236 0.98767 R5 0.01237 -0.01048 -0.00245 0.01236 0.32678 A1 0.02570 -0.01405 -0.00344 0.02548 -0.00349 A2 0.01161 -0.01521 -0.00428 0.01169 -0.00428 A3 -0.01974 0.00983 0.00404 -0.01974 0.00402 A4 0.02563 -0.01438 -0.00358 0.02567 -0.00358 A5 -0.01952 0.01008 0.00409 -0.01965 0.00406 A6 0.01178 -0.01509 -0.00427 0.01181 -0.00427 D1 0.00045 -0.00126 -0.00005 0.00015 -0.00015 D2 0.00088 0.00129 0.00036 -0.00018 0.00022 D3 -0.00056 -0.00156 -0.00044 0.00052 -0.00029 D4 -0.00013 0.00099 -0.00002 0.00018 0.00008 A1 A2 A3 A4 A5 A1 0.24157 A2 -0.01426 0.16894 A3 0.00334 0.00739 0.14646 A4 -0.00796 -0.01298 0.00442 0.24298 A5 0.00419 0.00723 -0.01350 0.00435 0.14698 A6 -0.01349 0.00909 0.00768 -0.01283 0.00765 D1 0.00191 0.00180 0.00148 0.00152 0.00139 D2 0.00321 -0.00206 -0.00180 -0.00160 0.00179 D3 -0.00209 0.00281 0.00251 0.00278 -0.00108 D4 -0.00080 -0.00106 -0.00077 -0.00034 -0.00069 A6 D1 D2 D3 D4 A6 0.16921 D1 0.00208 0.03870 D2 -0.00036 -0.00114 0.02790 D3 0.00110 -0.00109 -0.02501 0.02806 D4 -0.00135 -0.03659 -0.00030 -0.00018 0.04044 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02779 0.05282 0.11573 0.16005 0.22111 Eigenvalues --- 0.23408 0.26129 0.32770 0.32922 0.94976 Eigenvalues --- 1.037671000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.80249838D-07 EMin= 2.77897708D-02 Quartic linear search produced a step of -0.90936. Iteration 1 RMS(Cart)= 0.03283631 RMS(Int)= 0.00177819 Iteration 2 RMS(Cart)= 0.00187129 RMS(Int)= 0.00011676 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00011675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011675 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26223 0.00038 0.00025 -0.00000 0.00025 2.26248 R2 2.91829 0.00032 0.00037 -0.00024 0.00012 2.91841 R3 2.09931 0.00011 0.00000 0.00001 0.00002 2.09933 R4 2.26224 0.00011 0.00025 -0.00003 0.00022 2.26247 R5 2.09930 0.00007 0.00001 -0.00001 0.00000 2.09931 A1 2.14207 0.00121 0.00235 0.00015 0.00269 2.14477 A2 2.13304 -0.00040 0.00037 0.00015 0.00071 2.13375 A3 2.00143 -0.00001 0.00317 -0.00016 0.00321 2.00464 A4 2.14353 -0.00021 0.00097 0.00001 0.00116 2.14468 A5 2.00191 0.00068 0.00287 -0.00035 0.00270 2.00460 A6 2.13389 -0.00012 -0.00033 0.00015 -0.00002 2.13387 D1 0.12567 0.00145 -0.00000 0.00000 -0.00000 0.12566 D2 -3.10841 0.00554 0.08716 -0.00223 0.08493 -3.02347 D3 -2.89471 -0.00580 -0.12750 -0.00124 -0.12874 -3.02345 D4 0.15441 -0.00171 -0.04034 -0.00347 -0.04381 0.11060 Item Value Threshold Converged? Maximum Force 0.006286 0.000450 NO RMS Force 0.002220 0.000300 NO Maximum Displacement 0.077248 0.001800 NO RMS Displacement 0.032748 0.001200 NO Predicted change in Energy=-8.824811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.034529 -0.055864 -0.005436 2 6 0 -0.003734 0.003941 1.189928 3 6 0 1.313389 -0.003950 1.996257 4 8 0 2.391937 0.055864 1.479969 5 1 0 -0.927257 0.062049 1.804633 6 1 0 1.185890 -0.062040 3.098290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197255 0.000000 3 C 2.413784 1.544358 0.000000 4 O 2.847218 2.413723 1.197245 0.000000 5 H 2.021686 1.110916 2.249794 3.335041 0.000000 6 H 3.335053 2.249757 1.110904 2.021736 2.480794 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.0181499 6.1448664 5.0105094 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1869630862 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.72D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000169 0.001932 -0.000024 Rot= 0.999999 -0.001146 -0.000024 -0.000745 Ang= -0.16 deg. B after Tr= 0.002648 -0.006385 -0.000756 Rot= 0.999911 0.009745 0.000217 0.009098 Ang= 1.53 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892008696 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000030074 0.000148035 0.000002487 2 6 -0.000006882 -0.000272305 0.000014576 3 6 -0.000034831 0.000273065 -0.000012847 4 8 0.000005335 -0.000148278 -0.000016573 5 1 0.000015289 -0.000000372 0.000013499 6 1 -0.000008984 -0.000000145 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273065 RMS 0.000104341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211823 RMS 0.000065462 Search for a local minimum. Step number 4 out of a maximum of 25 on scan point 3 out of 101 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= -6.69D-06 DEPred=-8.82D-06 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 2.3794D-01 4.7589D-02 Trust test= 7.58D-01 RLast= 1.59D-02 DXMaxT set to 1.41D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98777 R2 0.04590 0.25906 R3 0.01237 -0.01054 0.32678 R4 -0.04993 0.04590 0.01235 0.98773 R5 0.01236 -0.01054 -0.00245 0.01236 0.32677 A1 0.02573 -0.01413 -0.00345 0.02553 -0.00348 A2 0.01172 -0.01443 -0.00422 0.01175 -0.00422 A3 -0.01971 0.00997 0.00405 -0.01973 0.00404 A4 0.02569 -0.01398 -0.00354 0.02566 -0.00356 A5 -0.01953 0.00970 0.00405 -0.01956 0.00406 A6 0.01184 -0.01461 -0.00422 0.01181 -0.00424 D1 0.00032 -0.00189 -0.00011 0.00018 -0.00015 D2 0.00071 -0.00114 0.00007 0.00031 0.00016 D3 -0.00038 0.00094 -0.00014 0.00003 -0.00023 D4 0.00001 0.00169 0.00004 0.00016 0.00008 A1 A2 A3 A4 A5 A1 0.24168 A2 -0.01417 0.16829 A3 0.00339 0.00727 0.14645 A4 -0.00791 -0.01331 0.00439 0.24286 A5 0.00427 0.00758 -0.01344 0.00447 0.14702 A6 -0.01346 0.00869 0.00761 -0.01301 0.00781 D1 0.00142 0.00200 0.00117 0.00139 0.00116 D2 0.00353 0.00019 -0.00142 -0.00091 0.00192 D3 -0.00237 0.00053 0.00214 0.00208 -0.00118 D4 -0.00027 -0.00129 -0.00045 -0.00021 -0.00041 A6 D1 D2 D3 D4 A6 0.16898 D1 0.00211 0.03892 D2 0.00064 -0.00102 0.02792 D3 0.00007 -0.00120 -0.02492 0.02786 D4 -0.00139 -0.03681 -0.00031 -0.00018 0.04065 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02775 0.05260 0.11563 0.16015 0.22067 Eigenvalues --- 0.23350 0.26035 0.32769 0.32923 0.94977 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.81619415D-08 EMin= 2.77506148D-02 Quartic linear search produced a step of 0.00154. Iteration 1 RMS(Cart)= 0.00011135 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26248 -0.00001 -0.00000 -0.00000 -0.00000 2.26248 R2 2.91841 -0.00005 -0.00000 -0.00018 -0.00018 2.91823 R3 2.09933 -0.00001 0.00000 -0.00002 -0.00002 2.09931 R4 2.26247 0.00000 -0.00000 0.00001 0.00001 2.26248 R5 2.09931 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A1 2.14477 -0.00002 0.00000 -0.00010 -0.00010 2.14467 A2 2.13375 0.00003 0.00000 0.00016 0.00016 2.13391 A3 2.00464 -0.00001 -0.00000 -0.00006 -0.00007 2.00458 A4 2.14468 -0.00000 0.00000 -0.00001 -0.00001 2.14467 A5 2.00460 -0.00001 -0.00000 -0.00004 -0.00004 2.00456 A6 2.13387 0.00001 0.00000 0.00005 0.00005 2.13392 D1 0.12566 -0.00021 0.00000 0.00000 -0.00000 0.12566 D2 -3.02347 -0.00007 -0.00002 0.00002 0.00001 -3.02347 D3 -3.02345 -0.00007 0.00002 -0.00003 -0.00001 -3.02346 D4 0.11060 0.00007 0.00000 -0.00000 -0.00000 0.11060 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000228 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-9.135840D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1973 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5444 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1109 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1972 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1109 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.886 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.255 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.8576 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.8814 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.8552 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2619 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 7.2 -DE/DX = -0.0002 ! ! D2 D(1,2,3,6) -173.2322 -DE/DX = -0.0001 ! ! D3 D(5,2,3,4) -173.2309 -DE/DX = -0.0001 ! ! D4 D(5,2,3,6) 6.3369 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00898616 RMS(Int)= 0.00811345 Iteration 2 RMS(Cart)= 0.00013581 RMS(Int)= 0.00811272 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811272 Iteration 1 RMS(Cart)= 0.00225122 RMS(Int)= 0.00202992 Iteration 2 RMS(Cart)= 0.00056366 RMS(Int)= 0.00221220 Iteration 3 RMS(Cart)= 0.00014111 RMS(Int)= 0.00230854 Iteration 4 RMS(Cart)= 0.00003532 RMS(Int)= 0.00233528 Iteration 5 RMS(Cart)= 0.00000884 RMS(Int)= 0.00234213 Iteration 6 RMS(Cart)= 0.00000221 RMS(Int)= 0.00234385 Iteration 7 RMS(Cart)= 0.00000055 RMS(Int)= 0.00234428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.035814 -0.067598 -0.004794 2 6 0 -0.003100 0.014680 1.189189 3 6 0 1.313733 -0.014681 1.995321 4 8 0 2.391965 0.067593 1.481438 5 1 0 -0.926070 0.068729 1.805075 6 1 0 1.184981 -0.068722 3.097414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197261 0.000000 3 C 2.413408 1.544267 0.000000 4 O 2.849785 2.413410 1.197259 0.000000 5 H 2.021575 1.110906 2.249415 3.333782 0.000000 6 H 3.333772 2.249403 1.110903 2.021576 2.479026 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.0617430 6.1365965 5.0098408 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1815143078 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.75D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000217 -0.009244 0.000400 Rot= 0.999998 0.000919 0.000003 -0.001499 Ang= 0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891865345 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000027481 0.001688575 -0.000205426 2 6 -0.000027503 -0.005784926 0.000262299 3 6 -0.000226586 0.005784869 0.000145066 4 8 0.000173441 -0.001688298 -0.000119446 5 1 0.000025819 0.001660819 -0.000042373 6 1 0.000027348 -0.001661039 -0.000040120 ------------------------------------------------------------------- Cartesian Forces: Max 0.005784926 RMS 0.002086773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003211188 RMS 0.001169223 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98777 R2 0.04590 0.25906 R3 0.01237 -0.01054 0.32678 R4 -0.04993 0.04590 0.01235 0.98773 R5 0.01236 -0.01054 -0.00245 0.01236 0.32677 A1 0.02573 -0.01413 -0.00345 0.02553 -0.00348 A2 0.01172 -0.01443 -0.00422 0.01175 -0.00422 A3 -0.01971 0.00997 0.00405 -0.01973 0.00404 A4 0.02569 -0.01398 -0.00354 0.02566 -0.00356 A5 -0.01953 0.00970 0.00405 -0.01956 0.00406 A6 0.01184 -0.01461 -0.00422 0.01181 -0.00424 D1 0.00032 -0.00189 -0.00011 0.00018 -0.00015 D2 0.00071 -0.00114 0.00007 0.00031 0.00016 D3 -0.00038 0.00094 -0.00014 0.00003 -0.00023 D4 0.00001 0.00169 0.00004 0.00016 0.00008 A1 A2 A3 A4 A5 A1 0.24168 A2 -0.01417 0.16829 A3 0.00339 0.00727 0.14645 A4 -0.00791 -0.01331 0.00439 0.24286 A5 0.00427 0.00758 -0.01344 0.00447 0.14702 A6 -0.01346 0.00869 0.00761 -0.01301 0.00781 D1 0.00142 0.00200 0.00117 0.00139 0.00116 D2 0.00353 0.00019 -0.00142 -0.00091 0.00192 D3 -0.00237 0.00053 0.00214 0.00208 -0.00118 D4 -0.00027 -0.00129 -0.00045 -0.00021 -0.00041 A6 D1 D2 D3 D4 A6 0.16898 D1 0.00211 0.03892 D2 0.00064 -0.00102 0.02792 D3 0.00007 -0.00120 -0.02492 0.02786 D4 -0.00139 -0.03681 -0.00031 -0.00018 0.04065 ITU= 0 Eigenvalues --- 0.02777 0.05272 0.11562 0.16015 0.22065 Eigenvalues --- 0.23352 0.26035 0.32769 0.32923 0.94977 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.38863260D-04 EMin= 2.77704934D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02081624 RMS(Int)= 0.00040196 Iteration 2 RMS(Cart)= 0.00039106 RMS(Int)= 0.00013503 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013503 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26250 0.00009 0.00000 0.00007 0.00007 2.26257 R2 2.91824 -0.00008 0.00000 -0.00066 -0.00066 2.91758 R3 2.09931 0.00004 0.00000 0.00010 0.00010 2.09941 R4 2.26249 0.00009 0.00000 0.00007 0.00007 2.26256 R5 2.09930 0.00004 0.00000 0.00010 0.00010 2.09940 A1 2.14430 0.00016 0.00000 0.00075 0.00054 2.14484 A2 2.13356 -0.00003 0.00000 0.00051 0.00029 2.13385 A3 2.00422 0.00001 0.00000 0.00042 0.00021 2.00443 A4 2.14431 0.00016 0.00000 0.00072 0.00051 2.14482 A5 2.00421 0.00001 0.00000 0.00041 0.00020 2.00441 A6 2.13357 -0.00003 0.00000 0.00055 0.00033 2.13390 D1 0.18849 -0.00321 0.00000 0.00000 0.00000 0.18849 D2 -3.00252 -0.00002 0.00000 0.03771 0.03771 -2.96480 D3 -3.00251 -0.00002 0.00000 0.03765 0.03765 -2.96486 D4 0.08966 0.00318 0.00000 0.07536 0.07536 0.16502 Item Value Threshold Converged? Maximum Force 0.002112 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.045232 0.001800 NO RMS Displacement 0.020823 0.001200 NO Predicted change in Energy=-1.204801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.035942 -0.083633 -0.003665 2 6 0 -0.003417 0.005974 1.189834 3 6 0 1.313312 -0.005954 1.995909 4 8 0 2.391014 0.083618 1.482055 5 1 0 -0.925547 0.092654 1.803344 6 1 0 1.186276 -0.092658 3.096165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197300 0.000000 3 C 2.413466 1.543915 0.000000 4 O 2.850518 2.413446 1.197294 0.000000 5 H 2.021820 1.110959 2.249287 3.332099 0.000000 6 H 3.332094 2.249266 1.110954 2.021836 2.483047 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.0695830 6.1338441 5.0101847 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1798673049 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.75D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000621 -0.023812 0.001218 Rot= 0.999990 0.002369 -0.000001 -0.003862 Ang= 0.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891986102 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000024464 0.000247357 -0.000024801 2 6 0.000016874 -0.000486818 0.000053075 3 6 -0.000068833 0.000482789 0.000001937 4 8 0.000022170 -0.000244958 -0.000031813 5 1 0.000000371 0.000020530 -0.000001117 6 1 0.000004954 -0.000018900 0.000002720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486818 RMS 0.000182975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363292 RMS 0.000109684 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 4 out of 101 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= -1.21D-04 DEPred=-1.20D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.23D-02 DXNew= 2.3794D-01 2.7691D-01 Trust test= 1.00D+00 RLast= 9.23D-02 DXMaxT set to 2.38D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98777 R2 0.04591 0.25904 R3 0.01237 -0.01053 0.32677 R4 -0.04993 0.04592 0.01235 0.98772 R5 0.01236 -0.01054 -0.00245 0.01236 0.32677 A1 0.02573 -0.01410 -0.00345 0.02553 -0.00348 A2 0.01171 -0.01443 -0.00422 0.01174 -0.00422 A3 -0.01972 0.00997 0.00405 -0.01973 0.00403 A4 0.02569 -0.01396 -0.00354 0.02566 -0.00356 A5 -0.01954 0.00970 0.00405 -0.01957 0.00406 A6 0.01184 -0.01462 -0.00423 0.01181 -0.00424 D1 0.00029 -0.00241 -0.00008 0.00027 -0.00009 D2 0.00071 -0.00113 0.00007 0.00031 0.00016 D3 -0.00038 0.00096 -0.00014 0.00002 -0.00023 D4 0.00004 0.00225 0.00001 0.00006 0.00002 A1 A2 A3 A4 A5 A1 0.24171 A2 -0.01418 0.16829 A3 0.00338 0.00727 0.14645 A4 -0.00789 -0.01332 0.00438 0.24287 A5 0.00426 0.00758 -0.01344 0.00446 0.14702 A6 -0.01347 0.00869 0.00761 -0.01302 0.00781 D1 0.00120 0.00220 0.00139 0.00124 0.00141 D2 0.00353 0.00018 -0.00142 -0.00090 0.00191 D3 -0.00237 0.00052 0.00213 0.00209 -0.00119 D4 -0.00003 -0.00150 -0.00069 -0.00005 -0.00069 A6 D1 D2 D3 D4 A6 0.16898 D1 0.00223 0.03889 D2 0.00064 -0.00103 0.02792 D3 0.00007 -0.00116 -0.02492 0.02786 D4 -0.00151 -0.03676 -0.00029 -0.00022 0.04057 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02767 0.05261 0.11563 0.16015 0.22067 Eigenvalues --- 0.23357 0.26033 0.32769 0.32923 0.94977 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.74091629D-08 EMin= 2.76654884D-02 Quartic linear search produced a step of 0.01207. Iteration 1 RMS(Cart)= 0.00028363 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000165 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26257 0.00001 0.00000 0.00003 0.00003 2.26260 R2 2.91758 -0.00005 -0.00001 -0.00023 -0.00024 2.91734 R3 2.09941 0.00000 0.00000 -0.00001 -0.00001 2.09940 R4 2.26256 0.00002 0.00000 0.00004 0.00004 2.26259 R5 2.09940 0.00000 0.00000 -0.00001 -0.00000 2.09940 A1 2.14484 -0.00002 0.00001 -0.00010 -0.00010 2.14474 A2 2.13385 0.00001 0.00000 0.00000 0.00001 2.13386 A3 2.00443 0.00001 0.00000 0.00010 0.00010 2.00453 A4 2.14482 -0.00001 0.00001 -0.00008 -0.00007 2.14474 A5 2.00441 0.00001 0.00000 0.00012 0.00012 2.00453 A6 2.13390 0.00000 0.00000 -0.00004 -0.00004 2.13386 D1 0.18849 -0.00036 0.00000 0.00000 0.00000 0.18850 D2 -2.96480 -0.00011 0.00046 -0.00003 0.00042 -2.96438 D3 -2.96486 -0.00011 0.00045 0.00004 0.00049 -2.96437 D4 0.16502 0.00015 0.00091 0.00001 0.00092 0.16594 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-2.556138D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1973 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5439 -DE/DX = -0.0001 ! ! R3 R(2,5) 1.111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1973 -DE/DX = 0.0 ! ! R5 R(3,6) 1.111 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.8902 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.2607 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.8455 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.8889 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.8441 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2634 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 10.8 -DE/DX = -0.0004 ! ! D2 D(1,2,3,6) -169.8708 -DE/DX = -0.0001 ! ! D3 D(5,2,3,4) -169.8742 -DE/DX = -0.0001 ! ! D4 D(5,2,3,6) 9.4551 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00902512 RMS(Int)= 0.00811400 Iteration 2 RMS(Cart)= 0.00013551 RMS(Int)= 0.00811326 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811326 Iteration 1 RMS(Cart)= 0.00226257 RMS(Int)= 0.00203031 Iteration 2 RMS(Cart)= 0.00056667 RMS(Int)= 0.00221266 Iteration 3 RMS(Cart)= 0.00014189 RMS(Int)= 0.00230904 Iteration 4 RMS(Cart)= 0.00003553 RMS(Int)= 0.00233580 Iteration 5 RMS(Cart)= 0.00000890 RMS(Int)= 0.00234266 Iteration 6 RMS(Cart)= 0.00000223 RMS(Int)= 0.00234438 Iteration 7 RMS(Cart)= 0.00000056 RMS(Int)= 0.00234482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.037834 -0.095553 -0.002745 2 6 0 -0.002540 0.016545 1.188796 3 6 0 1.313825 -0.016548 1.994645 4 8 0 2.391057 0.095549 1.484169 5 1 0 -0.924017 0.099571 1.803778 6 1 0 1.185205 -0.099563 3.094999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197323 0.000000 3 C 2.413046 1.543795 0.000000 4 O 2.854286 2.413046 1.197321 0.000000 5 H 2.021613 1.110953 2.248967 3.330447 0.000000 6 H 3.330444 2.248962 1.110952 2.021614 2.481073 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.1329156 6.1216043 5.0088689 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1701155770 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.78D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000358 -0.009484 0.000618 Rot= 0.999998 0.000940 0.000001 -0.001543 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891832571 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000047785 0.001770086 -0.000280969 2 6 -0.000042452 -0.005937705 0.000379107 3 6 -0.000322151 0.005937639 0.000211711 4 8 0.000230848 -0.001769752 -0.000171311 5 1 0.000047624 0.001656650 -0.000066489 6 1 0.000038345 -0.001656918 -0.000072048 ------------------------------------------------------------------- Cartesian Forces: Max 0.005937705 RMS 0.002143962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003337785 RMS 0.001200955 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98777 R2 0.04591 0.25904 R3 0.01237 -0.01053 0.32677 R4 -0.04993 0.04592 0.01235 0.98772 R5 0.01236 -0.01054 -0.00245 0.01236 0.32677 A1 0.02573 -0.01410 -0.00345 0.02553 -0.00348 A2 0.01171 -0.01443 -0.00422 0.01174 -0.00422 A3 -0.01972 0.00997 0.00405 -0.01973 0.00403 A4 0.02569 -0.01396 -0.00354 0.02566 -0.00356 A5 -0.01954 0.00970 0.00405 -0.01957 0.00406 A6 0.01184 -0.01462 -0.00423 0.01181 -0.00424 D1 0.00029 -0.00241 -0.00008 0.00027 -0.00009 D2 0.00071 -0.00113 0.00007 0.00031 0.00016 D3 -0.00038 0.00096 -0.00014 0.00002 -0.00023 D4 0.00004 0.00225 0.00001 0.00006 0.00002 A1 A2 A3 A4 A5 A1 0.24171 A2 -0.01418 0.16829 A3 0.00338 0.00727 0.14645 A4 -0.00789 -0.01332 0.00438 0.24287 A5 0.00426 0.00758 -0.01344 0.00446 0.14702 A6 -0.01347 0.00869 0.00761 -0.01302 0.00781 D1 0.00120 0.00220 0.00139 0.00124 0.00141 D2 0.00353 0.00018 -0.00142 -0.00090 0.00191 D3 -0.00237 0.00052 0.00213 0.00209 -0.00119 D4 -0.00003 -0.00150 -0.00069 -0.00005 -0.00069 A6 D1 D2 D3 D4 A6 0.16898 D1 0.00223 0.03889 D2 0.00064 -0.00103 0.02792 D3 0.00007 -0.00116 -0.02492 0.02786 D4 -0.00151 -0.03676 -0.00029 -0.00022 0.04057 ITU= 0 Eigenvalues --- 0.02768 0.05274 0.11563 0.16015 0.22065 Eigenvalues --- 0.23359 0.26033 0.32769 0.32923 0.94977 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.38908479D-04 EMin= 2.76849621D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02085549 RMS(Int)= 0.00040341 Iteration 2 RMS(Cart)= 0.00039086 RMS(Int)= 0.00013540 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013540 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26261 0.00011 0.00000 0.00011 0.00011 2.26272 R2 2.91735 -0.00012 0.00000 -0.00099 -0.00099 2.91636 R3 2.09940 0.00005 0.00000 0.00013 0.00013 2.09953 R4 2.26261 0.00012 0.00000 0.00011 0.00011 2.26272 R5 2.09940 0.00005 0.00000 0.00013 0.00013 2.09953 A1 2.14433 0.00019 0.00000 0.00080 0.00059 2.14491 A2 2.13345 -0.00003 0.00000 0.00056 0.00035 2.13380 A3 2.00413 -0.00001 0.00000 0.00044 0.00023 2.00436 A4 2.14433 0.00019 0.00000 0.00080 0.00059 2.14492 A5 2.00413 -0.00001 0.00000 0.00045 0.00023 2.00436 A6 2.13346 -0.00003 0.00000 0.00056 0.00035 2.13381 D1 0.25133 -0.00334 0.00000 0.00000 -0.00000 0.25133 D2 -2.94343 -0.00006 0.00000 0.03771 0.03771 -2.90572 D3 -2.94342 -0.00006 0.00000 0.03774 0.03774 -2.90568 D4 0.14501 0.00322 0.00000 0.07546 0.07546 0.22046 Item Value Threshold Converged? Maximum Force 0.002108 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.045256 0.001800 NO RMS Displacement 0.020867 0.001200 NO Predicted change in Energy=-1.205054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.037876 -0.111530 -0.001139 2 6 0 -0.002988 0.007848 1.189765 3 6 0 1.313165 -0.007861 1.995484 4 8 0 2.389643 0.111530 1.484937 5 1 0 -0.923295 0.123519 1.801343 6 1 0 1.187046 -0.123507 3.093251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197380 0.000000 3 C 2.412999 1.543272 0.000000 4 O 2.855000 2.412998 1.197379 0.000000 5 H 2.021919 1.111023 2.248712 3.328035 0.000000 6 H 3.328036 2.248709 1.111023 2.021919 2.486682 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.1406386 6.1188626 5.0099226 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1703749329 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.79D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000899 -0.023717 0.001672 Rot= 0.999990 0.002356 0.000000 -0.003851 Ang= 0.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891953299 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000030712 0.000333551 -0.000043306 2 6 0.000010234 -0.000644570 0.000068795 3 6 -0.000069224 0.000646109 0.000023744 4 8 0.000026505 -0.000334025 -0.000047821 5 1 -0.000003683 0.000018664 -0.000003534 6 1 0.000005456 -0.000019729 0.000002123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646109 RMS 0.000244103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000490465 RMS 0.000147090 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 5 out of 101 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= -1.21D-04 DEPred=-1.21D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.24D-02 DXNew= 4.0016D-01 2.7729D-01 Trust test= 1.00D+00 RLast= 9.24D-02 DXMaxT set to 2.77D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98777 R2 0.04593 0.25901 R3 0.01237 -0.01052 0.32677 R4 -0.04993 0.04594 0.01235 0.98772 R5 0.01236 -0.01053 -0.00246 0.01236 0.32677 A1 0.02574 -0.01407 -0.00345 0.02554 -0.00348 A2 0.01171 -0.01443 -0.00422 0.01174 -0.00422 A3 -0.01973 0.00998 0.00405 -0.01974 0.00403 A4 0.02570 -0.01393 -0.00354 0.02567 -0.00356 A5 -0.01955 0.00971 0.00404 -0.01958 0.00405 A6 0.01183 -0.01462 -0.00423 0.01181 -0.00424 D1 0.00031 -0.00287 -0.00003 0.00031 -0.00003 D2 0.00071 -0.00111 0.00007 0.00031 0.00016 D3 -0.00038 0.00098 -0.00014 0.00002 -0.00023 D4 0.00002 0.00273 -0.00005 0.00002 -0.00005 A1 A2 A3 A4 A5 A1 0.24173 A2 -0.01419 0.16830 A3 0.00336 0.00728 0.14645 A4 -0.00786 -0.01333 0.00436 0.24290 A5 0.00424 0.00758 -0.01344 0.00444 0.14702 A6 -0.01348 0.00869 0.00761 -0.01303 0.00781 D1 0.00103 0.00233 0.00165 0.00107 0.00169 D2 0.00354 0.00018 -0.00143 -0.00090 0.00190 D3 -0.00236 0.00051 0.00212 0.00209 -0.00120 D4 0.00015 -0.00163 -0.00096 0.00013 -0.00098 A6 D1 D2 D3 D4 A6 0.16898 D1 0.00235 0.03890 D2 0.00064 -0.00101 0.02792 D3 0.00007 -0.00115 -0.02492 0.02786 D4 -0.00165 -0.03674 -0.00032 -0.00024 0.04051 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02759 0.05261 0.11565 0.16015 0.22066 Eigenvalues --- 0.23363 0.26031 0.32768 0.32923 0.94977 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.51607416D-08 EMin= 2.75871983D-02 Quartic linear search produced a step of 0.01182. Iteration 1 RMS(Cart)= 0.00028010 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000162 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26272 0.00001 0.00000 0.00003 0.00003 2.26275 R2 2.91636 -0.00005 -0.00001 -0.00021 -0.00022 2.91614 R3 2.09953 0.00000 0.00000 -0.00001 -0.00001 2.09952 R4 2.26272 0.00001 0.00000 0.00003 0.00003 2.26275 R5 2.09953 0.00000 0.00000 -0.00001 -0.00000 2.09952 A1 2.14491 -0.00001 0.00001 -0.00009 -0.00008 2.14483 A2 2.13380 0.00000 0.00000 -0.00003 -0.00003 2.13377 A3 2.00436 0.00001 0.00000 0.00012 0.00012 2.00448 A4 2.14492 -0.00001 0.00001 -0.00009 -0.00008 2.14483 A5 2.00436 0.00001 0.00000 0.00012 0.00012 2.00448 A6 2.13381 0.00000 0.00000 -0.00004 -0.00003 2.13377 D1 0.25133 -0.00049 -0.00000 0.00000 0.00000 0.25133 D2 -2.90572 -0.00015 0.00045 0.00002 0.00046 -2.90525 D3 -2.90568 -0.00015 0.00045 -0.00001 0.00044 -2.90524 D4 0.22046 0.00019 0.00089 0.00001 0.00090 0.22136 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000556 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-2.353429D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1974 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5433 -DE/DX = 0.0 ! ! R3 R(2,5) 1.111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1974 -DE/DX = 0.0 ! ! R5 R(3,6) 1.111 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.8946 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.2579 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.8414 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.8946 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.8412 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.258 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 14.3999 -DE/DX = -0.0005 ! ! D2 D(1,2,3,6) -166.4853 -DE/DX = -0.0002 ! ! D3 D(5,2,3,4) -166.4831 -DE/DX = -0.0002 ! ! D4 D(5,2,3,6) 12.6317 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00907829 RMS(Int)= 0.00811449 Iteration 2 RMS(Cart)= 0.00013513 RMS(Int)= 0.00811375 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811375 Iteration 1 RMS(Cart)= 0.00227760 RMS(Int)= 0.00203079 Iteration 2 RMS(Cart)= 0.00057060 RMS(Int)= 0.00221322 Iteration 3 RMS(Cart)= 0.00014291 RMS(Int)= 0.00230965 Iteration 4 RMS(Cart)= 0.00003579 RMS(Int)= 0.00233643 Iteration 5 RMS(Cart)= 0.00000896 RMS(Int)= 0.00234330 Iteration 6 RMS(Cart)= 0.00000224 RMS(Int)= 0.00234503 Iteration 7 RMS(Cart)= 0.00000056 RMS(Int)= 0.00234546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.040404 -0.123456 0.000031 2 6 0 -0.001868 0.018368 1.188382 3 6 0 1.313885 -0.018372 1.993859 4 8 0 2.389752 0.123452 1.487721 5 1 0 -0.921347 0.130336 1.801886 6 1 0 1.185678 -0.130328 3.091764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197405 0.000000 3 C 2.412569 1.543161 0.000000 4 O 2.860042 2.412569 1.197405 0.000000 5 H 2.021671 1.111021 2.248384 3.325977 0.000000 6 H 3.325979 2.248386 1.111021 2.021670 2.484208 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.2251360 6.1024474 5.0077663 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1559401275 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.83D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000472 -0.009435 0.000804 Rot= 0.999998 0.000939 0.000000 -0.001530 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891788539 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000069704 0.001858191 -0.000363238 2 6 -0.000064937 -0.006103552 0.000500187 3 6 -0.000416799 0.006103624 0.000285579 4 8 0.000292397 -0.001858026 -0.000227101 5 1 0.000070941 0.001650893 -0.000090892 6 1 0.000048693 -0.001651129 -0.000104535 ------------------------------------------------------------------- Cartesian Forces: Max 0.006103624 RMS 0.002206990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003477785 RMS 0.001236609 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98777 R2 0.04593 0.25901 R3 0.01237 -0.01052 0.32677 R4 -0.04993 0.04594 0.01235 0.98772 R5 0.01236 -0.01053 -0.00246 0.01236 0.32677 A1 0.02574 -0.01407 -0.00345 0.02554 -0.00348 A2 0.01171 -0.01443 -0.00422 0.01174 -0.00422 A3 -0.01973 0.00998 0.00405 -0.01974 0.00403 A4 0.02570 -0.01393 -0.00354 0.02567 -0.00356 A5 -0.01955 0.00971 0.00404 -0.01958 0.00405 A6 0.01183 -0.01462 -0.00423 0.01181 -0.00424 D1 0.00031 -0.00287 -0.00003 0.00031 -0.00003 D2 0.00071 -0.00111 0.00007 0.00031 0.00016 D3 -0.00038 0.00098 -0.00014 0.00002 -0.00023 D4 0.00002 0.00273 -0.00005 0.00002 -0.00005 A1 A2 A3 A4 A5 A1 0.24173 A2 -0.01419 0.16830 A3 0.00336 0.00728 0.14645 A4 -0.00786 -0.01333 0.00436 0.24290 A5 0.00424 0.00758 -0.01344 0.00444 0.14702 A6 -0.01348 0.00869 0.00761 -0.01303 0.00781 D1 0.00103 0.00233 0.00165 0.00107 0.00169 D2 0.00354 0.00018 -0.00143 -0.00090 0.00190 D3 -0.00236 0.00051 0.00212 0.00209 -0.00120 D4 0.00015 -0.00163 -0.00096 0.00013 -0.00098 A6 D1 D2 D3 D4 A6 0.16898 D1 0.00235 0.03890 D2 0.00064 -0.00101 0.02792 D3 0.00007 -0.00115 -0.02492 0.02786 D4 -0.00165 -0.03674 -0.00032 -0.00024 0.04051 ITU= 0 Eigenvalues --- 0.02761 0.05276 0.11564 0.16015 0.22066 Eigenvalues --- 0.23366 0.26031 0.32768 0.32923 0.94977 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.38656947D-04 EMin= 2.76059110D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02088121 RMS(Int)= 0.00040429 Iteration 2 RMS(Cart)= 0.00038961 RMS(Int)= 0.00013555 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013555 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26277 0.00014 0.00000 0.00015 0.00015 2.26291 R2 2.91615 -0.00015 0.00000 -0.00127 -0.00127 2.91488 R3 2.09952 0.00006 0.00000 0.00017 0.00017 2.09969 R4 2.26277 0.00014 0.00000 0.00015 0.00015 2.26291 R5 2.09953 0.00006 0.00000 0.00017 0.00017 2.09969 A1 2.14437 0.00023 0.00000 0.00090 0.00068 2.14505 A2 2.13332 -0.00003 0.00000 0.00058 0.00037 2.13369 A3 2.00403 -0.00003 0.00000 0.00046 0.00024 2.00428 A4 2.14437 0.00023 0.00000 0.00089 0.00068 2.14505 A5 2.00404 -0.00003 0.00000 0.00046 0.00025 2.00428 A6 2.13332 -0.00003 0.00000 0.00058 0.00037 2.13369 D1 0.31416 -0.00348 0.00000 0.00000 -0.00000 0.31416 D2 -2.88430 -0.00011 0.00000 0.03773 0.03773 -2.84657 D3 -2.88429 -0.00011 0.00000 0.03776 0.03776 -2.84653 D4 0.20043 0.00326 0.00000 0.07549 0.07549 0.27592 Item Value Threshold Converged? Maximum Force 0.002104 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.045229 0.001800 NO RMS Displacement 0.020897 0.001200 NO Predicted change in Energy=-1.203787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.040403 -0.139346 0.002102 2 6 0 -0.002444 0.009715 1.189664 3 6 0 1.313005 -0.009728 1.994954 4 8 0 2.387905 0.139346 1.488663 5 1 0 -0.920425 0.154271 1.798744 6 1 0 1.188058 -0.154258 3.089515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197482 0.000000 3 C 2.412462 1.542490 0.000000 4 O 2.860806 2.412461 1.197482 0.000000 5 H 2.022021 1.111109 2.248022 3.322863 0.000000 6 H 3.322869 2.248026 1.111110 2.022019 2.491382 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.2335867 6.0994634 5.0093671 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1573931040 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.83D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001182 -0.023571 0.002132 Rot= 0.999990 0.002341 0.000000 -0.003827 Ang= 0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891909231 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000046138 0.000430693 -0.000065991 2 6 -0.000010526 -0.000826174 0.000090197 3 6 -0.000075657 0.000827819 0.000050732 4 8 0.000037812 -0.000431371 -0.000070733 5 1 -0.000003292 0.000020090 -0.000004839 6 1 0.000005526 -0.000021057 0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827819 RMS 0.000313564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634212 RMS 0.000189725 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 6 out of 101 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= -1.21D-04 DEPred=-1.20D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.25D-02 DXNew= 4.6634D-01 2.7742D-01 Trust test= 1.00D+00 RLast= 9.25D-02 DXMaxT set to 2.77D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98777 R2 0.04595 0.25898 R3 0.01237 -0.01051 0.32677 R4 -0.04994 0.04596 0.01234 0.98772 R5 0.01236 -0.01052 -0.00246 0.01235 0.32677 A1 0.02574 -0.01405 -0.00345 0.02554 -0.00348 A2 0.01170 -0.01443 -0.00423 0.01173 -0.00423 A3 -0.01974 0.00998 0.00404 -0.01976 0.00402 A4 0.02570 -0.01390 -0.00354 0.02567 -0.00356 A5 -0.01956 0.00972 0.00404 -0.01959 0.00405 A6 0.01183 -0.01462 -0.00423 0.01180 -0.00424 D1 0.00033 -0.00328 0.00002 0.00034 0.00002 D2 0.00070 -0.00110 0.00007 0.00031 0.00015 D3 -0.00038 0.00099 -0.00015 0.00002 -0.00023 D4 -0.00001 0.00317 -0.00010 -0.00001 -0.00010 A1 A2 A3 A4 A5 A1 0.24176 A2 -0.01420 0.16830 A3 0.00334 0.00728 0.14645 A4 -0.00783 -0.01334 0.00434 0.24293 A5 0.00421 0.00759 -0.01344 0.00441 0.14702 A6 -0.01349 0.00869 0.00762 -0.01304 0.00781 D1 0.00085 0.00245 0.00191 0.00090 0.00196 D2 0.00354 0.00017 -0.00144 -0.00089 0.00190 D3 -0.00236 0.00051 0.00211 0.00209 -0.00120 D4 0.00033 -0.00176 -0.00124 0.00030 -0.00127 A6 D1 D2 D3 D4 A6 0.16898 D1 0.00248 0.03893 D2 0.00063 -0.00098 0.02792 D3 0.00006 -0.00113 -0.02492 0.02786 D4 -0.00179 -0.03672 -0.00035 -0.00026 0.04044 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02748 0.05262 0.11567 0.16015 0.22066 Eigenvalues --- 0.23371 0.26028 0.32767 0.32923 0.94978 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.39170869D-08 EMin= 2.74799115D-02 Quartic linear search produced a step of 0.01281. Iteration 1 RMS(Cart)= 0.00030138 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000176 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26291 0.00001 0.00000 0.00003 0.00003 2.26294 R2 2.91488 -0.00004 -0.00002 -0.00019 -0.00021 2.91468 R3 2.09969 0.00000 0.00000 -0.00001 -0.00001 2.09969 R4 2.26291 0.00001 0.00000 0.00003 0.00003 2.26294 R5 2.09969 0.00000 0.00000 -0.00001 -0.00001 2.09969 A1 2.14505 -0.00001 0.00001 -0.00009 -0.00008 2.14497 A2 2.13369 0.00000 0.00000 -0.00003 -0.00003 2.13366 A3 2.00428 0.00001 0.00000 0.00012 0.00012 2.00440 A4 2.14505 -0.00001 0.00001 -0.00009 -0.00008 2.14497 A5 2.00428 0.00001 0.00000 0.00012 0.00012 2.00440 A6 2.13369 0.00000 0.00000 -0.00003 -0.00003 2.13366 D1 0.31416 -0.00063 -0.00000 0.00000 0.00000 0.31416 D2 -2.84657 -0.00020 0.00048 0.00002 0.00050 -2.84607 D3 -2.84653 -0.00020 0.00048 -0.00001 0.00047 -2.84606 D4 0.27592 0.00024 0.00097 0.00001 0.00098 0.27690 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000606 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-2.545772D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1975 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5425 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1975 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1111 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.9025 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.2515 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.8365 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.9024 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.8369 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2513 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 17.9999 -DE/DX = -0.0006 ! ! D2 D(1,2,3,6) -163.0965 -DE/DX = -0.0002 ! ! D3 D(5,2,3,4) -163.0944 -DE/DX = -0.0002 ! ! D4 D(5,2,3,6) 15.8092 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00914493 RMS(Int)= 0.00811504 Iteration 2 RMS(Cart)= 0.00013467 RMS(Int)= 0.00811430 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811430 Iteration 1 RMS(Cart)= 0.00229593 RMS(Int)= 0.00203131 Iteration 2 RMS(Cart)= 0.00057536 RMS(Int)= 0.00221382 Iteration 3 RMS(Cart)= 0.00014414 RMS(Int)= 0.00231031 Iteration 4 RMS(Cart)= 0.00003611 RMS(Int)= 0.00233711 Iteration 5 RMS(Cart)= 0.00000904 RMS(Int)= 0.00234398 Iteration 6 RMS(Cart)= 0.00000227 RMS(Int)= 0.00234571 Iteration 7 RMS(Cart)= 0.00000057 RMS(Int)= 0.00234615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.043544 -0.151291 0.003527 2 6 0 -0.001090 0.020140 1.187939 3 6 0 1.313925 -0.020143 1.992964 4 8 0 2.388066 0.151287 1.492108 5 1 0 -0.918057 0.161004 1.799401 6 1 0 1.186396 -0.160996 3.087704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197507 0.000000 3 C 2.412008 1.542385 0.000000 4 O 2.867082 2.412008 1.197507 0.000000 5 H 2.021748 1.111107 2.247671 3.320388 0.000000 6 H 3.320391 2.247674 1.111107 2.021745 2.488400 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.3395366 6.0790627 5.0063995 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1385735754 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.88D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000583 -0.009395 0.000986 Rot= 0.999998 0.000935 0.000000 -0.001524 Ang= 0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891732089 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000094030 0.001953427 -0.000450199 2 6 -0.000096221 -0.006283690 0.000622422 3 6 -0.000510401 0.006283956 0.000368503 4 8 0.000357983 -0.001953464 -0.000287722 5 1 0.000095094 0.001643804 -0.000115777 6 1 0.000059515 -0.001644032 -0.000137226 ------------------------------------------------------------------- Cartesian Forces: Max 0.006283956 RMS 0.002276327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003632174 RMS 0.001276551 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98777 R2 0.04595 0.25898 R3 0.01237 -0.01051 0.32677 R4 -0.04994 0.04596 0.01234 0.98772 R5 0.01236 -0.01052 -0.00246 0.01235 0.32677 A1 0.02574 -0.01405 -0.00345 0.02554 -0.00348 A2 0.01170 -0.01443 -0.00423 0.01173 -0.00423 A3 -0.01974 0.00998 0.00404 -0.01976 0.00402 A4 0.02570 -0.01390 -0.00354 0.02567 -0.00356 A5 -0.01956 0.00972 0.00404 -0.01959 0.00405 A6 0.01183 -0.01462 -0.00423 0.01180 -0.00424 D1 0.00033 -0.00328 0.00002 0.00034 0.00002 D2 0.00070 -0.00110 0.00007 0.00031 0.00015 D3 -0.00038 0.00099 -0.00015 0.00002 -0.00023 D4 -0.00001 0.00317 -0.00010 -0.00001 -0.00010 A1 A2 A3 A4 A5 A1 0.24176 A2 -0.01420 0.16830 A3 0.00334 0.00728 0.14645 A4 -0.00783 -0.01334 0.00434 0.24293 A5 0.00421 0.00759 -0.01344 0.00441 0.14702 A6 -0.01349 0.00869 0.00762 -0.01304 0.00781 D1 0.00085 0.00245 0.00191 0.00090 0.00196 D2 0.00354 0.00017 -0.00144 -0.00089 0.00190 D3 -0.00236 0.00051 0.00211 0.00209 -0.00120 D4 0.00033 -0.00176 -0.00124 0.00030 -0.00127 A6 D1 D2 D3 D4 A6 0.16898 D1 0.00248 0.03893 D2 0.00063 -0.00098 0.02792 D3 0.00006 -0.00113 -0.02492 0.02786 D4 -0.00179 -0.03672 -0.00035 -0.00026 0.04044 ITU= 0 Eigenvalues --- 0.02750 0.05277 0.11566 0.16015 0.22066 Eigenvalues --- 0.23374 0.26028 0.32767 0.32923 0.94978 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.38499684D-04 EMin= 2.74977325D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02092330 RMS(Int)= 0.00040579 Iteration 2 RMS(Cart)= 0.00038845 RMS(Int)= 0.00013585 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013585 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26296 0.00016 0.00000 0.00018 0.00018 2.26314 R2 2.91469 -0.00018 0.00000 -0.00151 -0.00151 2.91318 R3 2.09969 0.00007 0.00000 0.00020 0.00020 2.09989 R4 2.26296 0.00016 0.00000 0.00018 0.00018 2.26314 R5 2.09969 0.00007 0.00000 0.00020 0.00020 2.09989 A1 2.14446 0.00028 0.00000 0.00100 0.00079 2.14525 A2 2.13316 -0.00004 0.00000 0.00060 0.00039 2.13355 A3 2.00391 -0.00005 0.00000 0.00046 0.00024 2.00415 A4 2.14446 0.00028 0.00000 0.00100 0.00079 2.14525 A5 2.00391 -0.00005 0.00000 0.00046 0.00025 2.00416 A6 2.13316 -0.00004 0.00000 0.00060 0.00038 2.13354 D1 0.37699 -0.00363 0.00000 0.00000 -0.00000 0.37699 D2 -2.82512 -0.00016 0.00000 0.03777 0.03777 -2.78735 D3 -2.82511 -0.00016 0.00000 0.03779 0.03780 -2.78731 D4 0.25597 0.00331 0.00000 0.07556 0.07557 0.33154 Item Value Threshold Converged? Maximum Force 0.002099 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.045211 0.001800 NO RMS Displacement 0.020942 0.001200 NO Predicted change in Energy=-1.203001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.043530 -0.167081 0.006053 2 6 0 -0.001800 0.011536 1.189524 3 6 0 1.312836 -0.011547 1.994318 4 8 0 2.385808 0.167080 1.493245 5 1 0 -0.916928 0.184928 1.795552 6 1 0 1.189311 -0.184917 3.084950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197601 0.000000 3 C 2.411870 1.541588 0.000000 4 O 2.867941 2.411869 1.197601 0.000000 5 H 2.022138 1.111213 2.247212 3.316591 0.000000 6 H 3.316598 2.247216 1.111213 2.022134 2.497114 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.3493215 6.0756587 5.0084228 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1406840234 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.89D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001467 -0.023402 0.002595 Rot= 0.999990 0.002324 0.000000 -0.003800 Ang= 0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891852791 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000066691 0.000535508 -0.000093543 2 6 -0.000038436 -0.001021716 0.000115091 3 6 -0.000084942 0.001023377 0.000086896 4 8 0.000052857 -0.000536259 -0.000101289 5 1 -0.000002346 0.000021421 -0.000006356 6 1 0.000006176 -0.000022332 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023377 RMS 0.000388896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791006 RMS 0.000236323 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 7 out of 101 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= -1.21D-04 DEPred=-1.20D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.26D-02 DXNew= 4.6656D-01 2.7772D-01 Trust test= 1.00D+00 RLast= 9.26D-02 DXMaxT set to 2.78D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98776 R2 0.04597 0.25894 R3 0.01237 -0.01050 0.32677 R4 -0.04994 0.04598 0.01234 0.98772 R5 0.01235 -0.01051 -0.00246 0.01235 0.32677 A1 0.02575 -0.01403 -0.00345 0.02555 -0.00348 A2 0.01170 -0.01443 -0.00423 0.01173 -0.00423 A3 -0.01975 0.00999 0.00403 -0.01977 0.00402 A4 0.02571 -0.01388 -0.00354 0.02568 -0.00356 A5 -0.01957 0.00973 0.00403 -0.01960 0.00404 A6 0.01182 -0.01461 -0.00423 0.01179 -0.00425 D1 0.00036 -0.00361 0.00006 0.00036 0.00006 D2 0.00070 -0.00108 0.00006 0.00030 0.00015 D3 -0.00038 0.00100 -0.00015 0.00002 -0.00023 D4 -0.00004 0.00354 -0.00015 -0.00004 -0.00014 A1 A2 A3 A4 A5 A1 0.24180 A2 -0.01422 0.16830 A3 0.00330 0.00729 0.14646 A4 -0.00780 -0.01336 0.00431 0.24296 A5 0.00418 0.00759 -0.01342 0.00438 0.14704 A6 -0.01351 0.00870 0.00762 -0.01306 0.00782 D1 0.00066 0.00257 0.00219 0.00070 0.00224 D2 0.00354 0.00017 -0.00145 -0.00089 0.00189 D3 -0.00236 0.00051 0.00211 0.00210 -0.00121 D4 0.00053 -0.00190 -0.00153 0.00050 -0.00156 A6 D1 D2 D3 D4 A6 0.16899 D1 0.00261 0.03898 D2 0.00063 -0.00094 0.02791 D3 0.00006 -0.00111 -0.02492 0.02786 D4 -0.00192 -0.03670 -0.00040 -0.00029 0.04034 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02734 0.05263 0.11570 0.16015 0.22066 Eigenvalues --- 0.23380 0.26026 0.32766 0.32923 0.94978 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29595837D-08 EMin= 2.73427788D-02 Quartic linear search produced a step of 0.01380. Iteration 1 RMS(Cart)= 0.00032538 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000190 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26314 0.00001 0.00000 0.00003 0.00003 2.26317 R2 2.91318 -0.00004 -0.00002 -0.00017 -0.00019 2.91299 R3 2.09989 0.00000 0.00000 -0.00001 -0.00001 2.09988 R4 2.26314 0.00001 0.00000 0.00003 0.00003 2.26317 R5 2.09989 0.00000 0.00000 -0.00001 -0.00001 2.09988 A1 2.14525 -0.00001 0.00001 -0.00010 -0.00009 2.14516 A2 2.13355 0.00000 0.00001 -0.00003 -0.00003 2.13352 A3 2.00415 0.00002 0.00000 0.00013 0.00013 2.00428 A4 2.14525 -0.00001 0.00001 -0.00010 -0.00009 2.14516 A5 2.00416 0.00002 0.00000 0.00013 0.00013 2.00429 A6 2.13354 0.00000 0.00001 -0.00003 -0.00003 2.13351 D1 0.37699 -0.00079 -0.00000 0.00000 0.00000 0.37699 D2 -2.78735 -0.00025 0.00052 0.00002 0.00054 -2.78680 D3 -2.78731 -0.00025 0.00052 -0.00001 0.00051 -2.78680 D4 0.33154 0.00029 0.00104 0.00001 0.00105 0.33259 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-2.764152D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1976 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5416 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1112 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1976 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1112 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.9138 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.2434 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.8295 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.9137 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.8299 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2431 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 21.5999 -DE/DX = -0.0008 ! ! D2 D(1,2,3,6) -159.7031 -DE/DX = -0.0002 ! ! D3 D(5,2,3,4) -159.7012 -DE/DX = -0.0003 ! ! D4 D(5,2,3,6) 18.9957 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00922381 RMS(Int)= 0.00811563 Iteration 2 RMS(Cart)= 0.00013415 RMS(Int)= 0.00811488 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811488 Iteration 1 RMS(Cart)= 0.00231724 RMS(Int)= 0.00203186 Iteration 2 RMS(Cart)= 0.00058089 RMS(Int)= 0.00221445 Iteration 3 RMS(Cart)= 0.00014556 RMS(Int)= 0.00231100 Iteration 4 RMS(Cart)= 0.00003647 RMS(Int)= 0.00233783 Iteration 5 RMS(Cart)= 0.00000914 RMS(Int)= 0.00234471 Iteration 6 RMS(Cart)= 0.00000229 RMS(Int)= 0.00234644 Iteration 7 RMS(Cart)= 0.00000057 RMS(Int)= 0.00234688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.047269 -0.179046 0.007739 2 6 0 -0.000217 0.021849 1.187458 3 6 0 1.313956 -0.021850 1.991968 4 8 0 2.386009 0.179040 1.497342 5 1 0 -0.914154 0.191557 1.796312 6 1 0 1.187372 -0.191550 3.082823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197626 0.000000 3 C 2.411392 1.541492 0.000000 4 O 2.875411 2.411392 1.197626 0.000000 5 H 2.021838 1.111209 2.246842 3.313701 0.000000 6 H 3.313704 2.246845 1.111209 2.021835 2.493650 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.4771906 6.0514621 5.0046533 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1176925901 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.93D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000694 -0.009342 0.001167 Rot= 0.999998 0.000930 0.000000 -0.001515 Ang= 0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891662158 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000121317 0.002054803 -0.000542127 2 6 -0.000137481 -0.006476619 0.000746158 3 6 -0.000601729 0.006476852 0.000461513 4 8 0.000427426 -0.002054890 -0.000353617 5 1 0.000119784 0.001635616 -0.000141205 6 1 0.000070683 -0.001635762 -0.000170721 ------------------------------------------------------------------- Cartesian Forces: Max 0.006476852 RMS 0.002351447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003799860 RMS 0.001320609 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98776 R2 0.04597 0.25894 R3 0.01237 -0.01050 0.32677 R4 -0.04994 0.04598 0.01234 0.98772 R5 0.01235 -0.01051 -0.00246 0.01235 0.32677 A1 0.02575 -0.01403 -0.00345 0.02555 -0.00348 A2 0.01170 -0.01443 -0.00423 0.01173 -0.00423 A3 -0.01975 0.00999 0.00403 -0.01977 0.00402 A4 0.02571 -0.01388 -0.00354 0.02568 -0.00356 A5 -0.01957 0.00973 0.00403 -0.01960 0.00404 A6 0.01182 -0.01461 -0.00423 0.01179 -0.00425 D1 0.00036 -0.00361 0.00006 0.00036 0.00006 D2 0.00070 -0.00108 0.00006 0.00030 0.00015 D3 -0.00038 0.00100 -0.00015 0.00002 -0.00023 D4 -0.00004 0.00354 -0.00015 -0.00004 -0.00014 A1 A2 A3 A4 A5 A1 0.24180 A2 -0.01422 0.16830 A3 0.00330 0.00729 0.14646 A4 -0.00780 -0.01336 0.00431 0.24296 A5 0.00418 0.00759 -0.01342 0.00438 0.14704 A6 -0.01351 0.00870 0.00762 -0.01306 0.00782 D1 0.00066 0.00257 0.00219 0.00070 0.00224 D2 0.00354 0.00017 -0.00145 -0.00089 0.00189 D3 -0.00236 0.00051 0.00211 0.00210 -0.00121 D4 0.00053 -0.00190 -0.00153 0.00050 -0.00156 A6 D1 D2 D3 D4 A6 0.16899 D1 0.00261 0.03898 D2 0.00063 -0.00094 0.02791 D3 0.00006 -0.00111 -0.02492 0.02786 D4 -0.00192 -0.03670 -0.00040 -0.00029 0.04034 ITU= 0 Eigenvalues --- 0.02736 0.05279 0.11570 0.16015 0.22066 Eigenvalues --- 0.23383 0.26026 0.32766 0.32923 0.94978 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.38508650D-04 EMin= 2.73596087D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02098498 RMS(Int)= 0.00040803 Iteration 2 RMS(Cart)= 0.00038753 RMS(Int)= 0.00013635 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013635 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26319 0.00018 0.00000 0.00021 0.00021 2.26339 R2 2.91300 -0.00020 0.00000 -0.00169 -0.00169 2.91131 R3 2.09988 0.00007 0.00000 0.00023 0.00023 2.10011 R4 2.26319 0.00018 0.00000 0.00021 0.00021 2.26339 R5 2.09988 0.00007 0.00000 0.00023 0.00023 2.10011 A1 2.14461 0.00033 0.00000 0.00112 0.00090 2.14551 A2 2.13298 -0.00004 0.00000 0.00062 0.00040 2.13338 A3 2.00375 -0.00008 0.00000 0.00045 0.00024 2.00398 A4 2.14461 0.00033 0.00000 0.00112 0.00090 2.14551 A5 2.00375 -0.00008 0.00000 0.00045 0.00024 2.00399 A6 2.13297 -0.00004 0.00000 0.00062 0.00040 2.13337 D1 0.43982 -0.00380 0.00000 0.00000 -0.00000 0.43982 D2 -2.76585 -0.00022 0.00000 0.03784 0.03784 -2.72801 D3 -2.76585 -0.00022 0.00000 0.03786 0.03786 -2.72798 D4 0.31167 0.00336 0.00000 0.07570 0.07570 0.38737 Item Value Threshold Converged? Maximum Force 0.002093 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.045208 0.001800 NO RMS Displacement 0.021007 0.001200 NO Predicted change in Energy=-1.203065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.047268 -0.194725 0.010712 2 6 0 -0.001073 0.013298 1.189339 3 6 0 1.312670 -0.013306 1.993585 4 8 0 2.383359 0.194723 1.498693 5 1 0 -0.912817 0.215480 1.791753 6 1 0 1.190825 -0.215470 3.079559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197735 0.000000 3 C 2.411250 1.540597 0.000000 4 O 2.876404 2.411250 1.197735 0.000000 5 H 2.022263 1.111331 2.246301 3.309243 0.000000 6 H 3.309248 2.246305 1.111331 2.022259 2.503891 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.4888291 6.0474837 5.0069811 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1199381933 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.94D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001755 -0.023210 0.003062 Rot= 0.999990 0.002305 -0.000000 -0.003769 Ang= 0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891782954 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000092585 0.000646215 -0.000127201 2 6 -0.000073188 -0.001228015 0.000145372 3 6 -0.000096368 0.001229525 0.000131794 4 8 0.000071222 -0.000646927 -0.000139564 5 1 -0.000001390 0.000022737 -0.000008058 6 1 0.000007139 -0.000023536 -0.000002343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229525 RMS 0.000469012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000958939 RMS 0.000286298 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 8 out of 101 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= -1.21D-04 DEPred=-1.20D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.27D-02 DXNew= 4.6706D-01 2.7822D-01 Trust test= 1.00D+00 RLast= 9.27D-02 DXMaxT set to 2.78D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98776 R2 0.04599 0.25891 R3 0.01236 -0.01049 0.32677 R4 -0.04994 0.04599 0.01234 0.98772 R5 0.01235 -0.01050 -0.00246 0.01235 0.32677 A1 0.02576 -0.01401 -0.00345 0.02556 -0.00348 A2 0.01169 -0.01443 -0.00423 0.01172 -0.00423 A3 -0.01977 0.01000 0.00403 -0.01979 0.00401 A4 0.02572 -0.01386 -0.00354 0.02569 -0.00356 A5 -0.01959 0.00974 0.00402 -0.01962 0.00403 A6 0.01181 -0.01461 -0.00423 0.01179 -0.00425 D1 0.00037 -0.00387 0.00009 0.00037 0.00009 D2 0.00070 -0.00107 0.00006 0.00030 0.00015 D3 -0.00039 0.00101 -0.00015 0.00001 -0.00024 D4 -0.00006 0.00381 -0.00018 -0.00005 -0.00018 A1 A2 A3 A4 A5 A1 0.24185 A2 -0.01423 0.16831 A3 0.00326 0.00729 0.14648 A4 -0.00775 -0.01338 0.00427 0.24301 A5 0.00414 0.00760 -0.01341 0.00434 0.14705 A6 -0.01352 0.00870 0.00763 -0.01307 0.00783 D1 0.00043 0.00270 0.00248 0.00048 0.00253 D2 0.00354 0.00017 -0.00145 -0.00089 0.00188 D3 -0.00235 0.00050 0.00210 0.00210 -0.00122 D4 0.00075 -0.00203 -0.00184 0.00073 -0.00187 A6 D1 D2 D3 D4 A6 0.16899 D1 0.00274 0.03906 D2 0.00063 -0.00089 0.02791 D3 0.00006 -0.00107 -0.02493 0.02785 D4 -0.00205 -0.03669 -0.00045 -0.00033 0.04023 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02717 0.05264 0.11575 0.16015 0.22066 Eigenvalues --- 0.23391 0.26025 0.32765 0.32923 0.94979 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27379974D-08 EMin= 2.71741926D-02 Quartic linear search produced a step of 0.01479. Iteration 1 RMS(Cart)= 0.00035295 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000205 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26339 0.00001 0.00000 0.00003 0.00003 2.26342 R2 2.91131 -0.00003 -0.00003 -0.00014 -0.00017 2.91114 R3 2.10011 0.00000 0.00000 -0.00001 -0.00001 2.10010 R4 2.26339 0.00001 0.00000 0.00003 0.00003 2.26342 R5 2.10011 0.00000 0.00000 -0.00001 -0.00001 2.10010 A1 2.14551 -0.00001 0.00001 -0.00011 -0.00010 2.14541 A2 2.13338 0.00001 0.00001 -0.00003 -0.00003 2.13335 A3 2.00398 0.00002 0.00000 0.00014 0.00014 2.00413 A4 2.14551 -0.00001 0.00001 -0.00011 -0.00010 2.14542 A5 2.00399 0.00002 0.00000 0.00014 0.00014 2.00413 A6 2.13337 0.00001 0.00001 -0.00003 -0.00003 2.13334 D1 0.43982 -0.00096 -0.00000 0.00000 0.00000 0.43982 D2 -2.72801 -0.00030 0.00056 0.00002 0.00058 -2.72743 D3 -2.72798 -0.00031 0.00056 -0.00000 0.00056 -2.72743 D4 0.38737 0.00035 0.00112 0.00002 0.00114 0.38851 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000713 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-3.037430D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1977 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5406 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1113 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1977 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1113 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.9289 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.2336 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.8198 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.9289 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.8201 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2332 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 25.1999 -DE/DX = -0.001 ! ! D2 D(1,2,3,6) -156.3035 -DE/DX = -0.0003 ! ! D3 D(5,2,3,4) -156.302 -DE/DX = -0.0003 ! ! D4 D(5,2,3,6) 22.1946 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00931364 RMS(Int)= 0.00811626 Iteration 2 RMS(Cart)= 0.00013357 RMS(Int)= 0.00811551 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811551 Iteration 1 RMS(Cart)= 0.00234117 RMS(Int)= 0.00203244 Iteration 2 RMS(Cart)= 0.00058707 RMS(Int)= 0.00221510 Iteration 3 RMS(Cart)= 0.00014715 RMS(Int)= 0.00231172 Iteration 4 RMS(Cart)= 0.00003688 RMS(Int)= 0.00233858 Iteration 5 RMS(Cart)= 0.00000924 RMS(Int)= 0.00234546 Iteration 6 RMS(Cart)= 0.00000232 RMS(Int)= 0.00234720 Iteration 7 RMS(Cart)= 0.00000058 RMS(Int)= 0.00234763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.051587 -0.206709 0.012667 2 6 0 0.000735 0.023481 1.186934 3 6 0 1.313990 -0.023480 1.990882 4 8 0 2.383585 0.206702 1.503428 5 1 0 -0.909652 0.221988 1.792605 6 1 0 1.188625 -0.221982 3.077126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197760 0.000000 3 C 2.410749 1.540512 0.000000 4 O 2.885020 2.410750 1.197759 0.000000 5 H 2.021939 1.111326 2.245919 3.305944 0.000000 6 H 3.305945 2.245921 1.111326 2.021935 2.499974 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.6391852 6.0197104 5.0024217 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.0930258092 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.99D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000806 -0.009276 0.001349 Rot= 0.999998 0.000923 0.000000 -0.001504 Ang= 0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891577929 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000151662 0.002159820 -0.000639377 2 6 -0.000188952 -0.006678012 0.000871969 3 6 -0.000690530 0.006678114 0.000564757 4 8 0.000500467 -0.002159876 -0.000424913 5 1 0.000145117 0.001626432 -0.000167310 6 1 0.000082235 -0.001626476 -0.000205125 ------------------------------------------------------------------- Cartesian Forces: Max 0.006678114 RMS 0.002430891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003977777 RMS 0.001368078 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98776 R2 0.04599 0.25891 R3 0.01236 -0.01049 0.32677 R4 -0.04994 0.04599 0.01234 0.98772 R5 0.01235 -0.01050 -0.00246 0.01235 0.32677 A1 0.02576 -0.01401 -0.00345 0.02556 -0.00348 A2 0.01169 -0.01443 -0.00423 0.01172 -0.00423 A3 -0.01977 0.01000 0.00403 -0.01979 0.00401 A4 0.02572 -0.01386 -0.00354 0.02569 -0.00356 A5 -0.01959 0.00974 0.00402 -0.01962 0.00403 A6 0.01181 -0.01461 -0.00423 0.01179 -0.00425 D1 0.00037 -0.00387 0.00009 0.00037 0.00009 D2 0.00070 -0.00107 0.00006 0.00030 0.00015 D3 -0.00039 0.00101 -0.00015 0.00001 -0.00024 D4 -0.00006 0.00381 -0.00018 -0.00005 -0.00018 A1 A2 A3 A4 A5 A1 0.24185 A2 -0.01423 0.16831 A3 0.00326 0.00729 0.14648 A4 -0.00775 -0.01338 0.00427 0.24301 A5 0.00414 0.00760 -0.01341 0.00434 0.14705 A6 -0.01352 0.00870 0.00763 -0.01307 0.00783 D1 0.00043 0.00270 0.00248 0.00048 0.00253 D2 0.00354 0.00017 -0.00145 -0.00089 0.00188 D3 -0.00235 0.00050 0.00210 0.00210 -0.00122 D4 0.00075 -0.00203 -0.00184 0.00073 -0.00187 A6 D1 D2 D3 D4 A6 0.16899 D1 0.00274 0.03906 D2 0.00063 -0.00089 0.02791 D3 0.00006 -0.00107 -0.02493 0.02785 D4 -0.00205 -0.03669 -0.00045 -0.00033 0.04023 ITU= 0 Eigenvalues --- 0.02719 0.05281 0.11574 0.16015 0.22066 Eigenvalues --- 0.23395 0.26025 0.32765 0.32923 0.94979 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.38749842D-04 EMin= 2.71899475D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02106976 RMS(Int)= 0.00041116 Iteration 2 RMS(Cart)= 0.00038700 RMS(Int)= 0.00013711 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013711 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26344 0.00020 0.00000 0.00023 0.00023 2.26367 R2 2.91115 -0.00021 0.00000 -0.00182 -0.00182 2.90932 R3 2.10010 0.00008 0.00000 0.00026 0.00026 2.10036 R4 2.26344 0.00020 0.00000 0.00023 0.00023 2.26366 R5 2.10010 0.00008 0.00000 0.00026 0.00026 2.10036 A1 2.14482 0.00038 0.00000 0.00124 0.00102 2.14584 A2 2.13276 -0.00005 0.00000 0.00063 0.00041 2.13318 A3 2.00355 -0.00010 0.00000 0.00044 0.00022 2.00377 A4 2.14482 0.00038 0.00000 0.00124 0.00102 2.14584 A5 2.00355 -0.00010 0.00000 0.00044 0.00022 2.00377 A6 2.13276 -0.00005 0.00000 0.00063 0.00041 2.13317 D1 0.50265 -0.00398 0.00000 0.00000 0.00000 0.50265 D2 -2.70647 -0.00028 0.00000 0.03794 0.03794 -2.66853 D3 -2.70647 -0.00028 0.00000 0.03796 0.03796 -2.66851 D4 0.36759 0.00341 0.00000 0.07590 0.07590 0.44349 Item Value Threshold Converged? Maximum Force 0.002088 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.045226 0.001800 NO RMS Displacement 0.021095 0.001200 NO Predicted change in Energy=-1.204297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.051620 -0.222268 0.016080 2 6 0 -0.000278 0.014986 1.189107 3 6 0 1.312516 -0.014991 1.992772 4 8 0 2.380558 0.222265 1.505010 5 1 0 -0.908107 0.245920 1.787324 6 1 0 1.192626 -0.245911 3.073350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197880 0.000000 3 C 2.410631 1.539547 0.000000 4 O 2.886177 2.410631 1.197880 0.000000 5 H 2.022394 1.111462 2.245317 3.300845 0.000000 6 H 3.300849 2.245320 1.111461 2.022390 2.511740 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.6530966 6.0150364 5.0049487 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.0949300427 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.00D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002047 -0.023001 0.003535 Rot= 0.999990 0.002285 -0.000000 -0.003734 Ang= 0.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891698941 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000123680 0.000759672 -0.000167341 2 6 -0.000114327 -0.001439479 0.000181857 3 6 -0.000110415 0.001440739 0.000185137 4 8 0.000092984 -0.000760325 -0.000185525 5 1 -0.000000357 0.000024095 -0.000010031 6 1 0.000008436 -0.000024701 -0.000004096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440739 RMS 0.000551935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001134257 RMS 0.000338525 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 9 out of 101 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= -1.21D-04 DEPred=-1.20D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.30D-02 DXNew= 4.6791D-01 2.7898D-01 Trust test= 1.00D+00 RLast= 9.30D-02 DXMaxT set to 2.79D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98776 R2 0.04600 0.25888 R3 0.01236 -0.01049 0.32677 R4 -0.04994 0.04600 0.01234 0.98772 R5 0.01235 -0.01049 -0.00246 0.01235 0.32676 A1 0.02578 -0.01401 -0.00344 0.02558 -0.00348 A2 0.01168 -0.01442 -0.00424 0.01171 -0.00423 A3 -0.01979 0.01002 0.00402 -0.01981 0.00400 A4 0.02574 -0.01386 -0.00353 0.02571 -0.00355 A5 -0.01961 0.00975 0.00402 -0.01964 0.00403 A6 0.01180 -0.01460 -0.00424 0.01178 -0.00425 D1 0.00036 -0.00403 0.00010 0.00036 0.00010 D2 0.00069 -0.00106 0.00006 0.00030 0.00015 D3 -0.00039 0.00102 -0.00015 0.00001 -0.00024 D4 -0.00005 0.00399 -0.00020 -0.00005 -0.00020 A1 A2 A3 A4 A5 A1 0.24192 A2 -0.01426 0.16831 A3 0.00321 0.00731 0.14651 A4 -0.00768 -0.01340 0.00421 0.24308 A5 0.00409 0.00761 -0.01338 0.00429 0.14708 A6 -0.01355 0.00871 0.00764 -0.01310 0.00784 D1 0.00016 0.00283 0.00280 0.00021 0.00285 D2 0.00354 0.00016 -0.00146 -0.00089 0.00187 D3 -0.00235 0.00050 0.00209 0.00210 -0.00123 D4 0.00102 -0.00216 -0.00217 0.00100 -0.00220 A6 D1 D2 D3 D4 A6 0.16900 D1 0.00287 0.03918 D2 0.00062 -0.00083 0.02791 D3 0.00005 -0.00101 -0.02493 0.02785 D4 -0.00219 -0.03669 -0.00052 -0.00040 0.04011 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02697 0.05265 0.11581 0.16015 0.22065 Eigenvalues --- 0.23405 0.26027 0.32764 0.32923 0.94980 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.38357646D-08 EMin= 2.69712982D-02 Quartic linear search produced a step of 0.01585. Iteration 1 RMS(Cart)= 0.00038579 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000221 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26367 0.00001 0.00000 0.00003 0.00003 2.26369 R2 2.90932 -0.00002 -0.00003 -0.00012 -0.00014 2.90918 R3 2.10036 0.00000 0.00000 -0.00002 -0.00001 2.10035 R4 2.26366 0.00001 0.00000 0.00003 0.00003 2.26369 R5 2.10036 0.00000 0.00000 -0.00002 -0.00001 2.10034 A1 2.14584 -0.00001 0.00002 -0.00013 -0.00011 2.14573 A2 2.13318 0.00001 0.00001 -0.00003 -0.00003 2.13315 A3 2.00377 0.00002 0.00000 0.00016 0.00016 2.00393 A4 2.14584 -0.00001 0.00002 -0.00012 -0.00011 2.14573 A5 2.00377 0.00002 0.00000 0.00016 0.00016 2.00393 A6 2.13317 0.00001 0.00001 -0.00003 -0.00003 2.13315 D1 0.50265 -0.00113 0.00000 0.00000 0.00000 0.50265 D2 -2.66853 -0.00036 0.00060 0.00003 0.00063 -2.66790 D3 -2.66851 -0.00036 0.00060 0.00000 0.00060 -2.66791 D4 0.44349 0.00041 0.00120 0.00003 0.00124 0.44473 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000775 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-3.556978D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1979 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5395 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1115 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1979 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1115 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.9478 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.2221 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.8075 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.9478 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.8077 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2218 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 28.8 -DE/DX = -0.0011 ! ! D2 D(1,2,3,6) -152.8954 -DE/DX = -0.0004 ! ! D3 D(5,2,3,4) -152.8945 -DE/DX = -0.0004 ! ! D4 D(5,2,3,6) 25.4101 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00941288 RMS(Int)= 0.00811675 Iteration 2 RMS(Cart)= 0.00013295 RMS(Int)= 0.00811599 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811599 Iteration 1 RMS(Cart)= 0.00236749 RMS(Int)= 0.00203310 Iteration 2 RMS(Cart)= 0.00059385 RMS(Int)= 0.00221586 Iteration 3 RMS(Cart)= 0.00014889 RMS(Int)= 0.00231255 Iteration 4 RMS(Cart)= 0.00003732 RMS(Int)= 0.00233943 Iteration 5 RMS(Cart)= 0.00000936 RMS(Int)= 0.00234632 Iteration 6 RMS(Cart)= 0.00000235 RMS(Int)= 0.00234806 Iteration 7 RMS(Cart)= 0.00000059 RMS(Int)= 0.00234850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.056499 -0.234270 0.018311 2 6 0 0.001748 0.025023 1.186365 3 6 0 1.314036 -0.025019 1.989721 4 8 0 2.380793 0.234262 1.510370 5 1 0 -0.904569 0.252292 1.788255 6 1 0 1.190187 -0.252287 3.070620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197904 0.000000 3 C 2.410106 1.539476 0.000000 4 O 2.895886 2.410107 1.197904 0.000000 5 H 2.022045 1.111456 2.244927 3.297142 0.000000 6 H 3.297142 2.244929 1.111455 2.022042 2.507401 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.8265991 5.9839342 4.9996162 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.0643872301 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.04D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000917 -0.009200 0.001531 Rot= 0.999998 0.000915 0.000000 -0.001492 Ang= 0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891479002 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000185057 0.002264756 -0.000741748 2 6 -0.000250403 -0.006881117 0.001000059 3 6 -0.000776884 0.006881010 0.000677892 4 8 0.000576742 -0.002264753 -0.000501385 5 1 0.000171241 0.001616302 -0.000194210 6 1 0.000094247 -0.001616197 -0.000240608 ------------------------------------------------------------------- Cartesian Forces: Max 0.006881117 RMS 0.002512292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004161042 RMS 0.001417711 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98776 R2 0.04600 0.25888 R3 0.01236 -0.01049 0.32677 R4 -0.04994 0.04600 0.01234 0.98772 R5 0.01235 -0.01049 -0.00246 0.01235 0.32676 A1 0.02578 -0.01401 -0.00344 0.02558 -0.00348 A2 0.01168 -0.01442 -0.00424 0.01171 -0.00423 A3 -0.01979 0.01002 0.00402 -0.01981 0.00400 A4 0.02574 -0.01386 -0.00353 0.02571 -0.00355 A5 -0.01961 0.00975 0.00402 -0.01964 0.00403 A6 0.01180 -0.01460 -0.00424 0.01178 -0.00425 D1 0.00036 -0.00403 0.00010 0.00036 0.00010 D2 0.00069 -0.00106 0.00006 0.00030 0.00015 D3 -0.00039 0.00102 -0.00015 0.00001 -0.00024 D4 -0.00005 0.00399 -0.00020 -0.00005 -0.00020 A1 A2 A3 A4 A5 A1 0.24192 A2 -0.01426 0.16831 A3 0.00321 0.00731 0.14651 A4 -0.00768 -0.01340 0.00421 0.24308 A5 0.00409 0.00761 -0.01338 0.00429 0.14708 A6 -0.01355 0.00871 0.00764 -0.01310 0.00784 D1 0.00016 0.00283 0.00280 0.00021 0.00285 D2 0.00354 0.00016 -0.00146 -0.00089 0.00187 D3 -0.00235 0.00050 0.00209 0.00210 -0.00123 D4 0.00102 -0.00216 -0.00217 0.00100 -0.00220 A6 D1 D2 D3 D4 A6 0.16900 D1 0.00287 0.03918 D2 0.00062 -0.00083 0.02791 D3 0.00005 -0.00101 -0.02493 0.02785 D4 -0.00219 -0.03669 -0.00052 -0.00040 0.04011 ITU= 0 Eigenvalues --- 0.02699 0.05283 0.11580 0.16015 0.22066 Eigenvalues --- 0.23408 0.26027 0.32764 0.32923 0.94980 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.39277870D-04 EMin= 2.69858881D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02118177 RMS(Int)= 0.00041534 Iteration 2 RMS(Cart)= 0.00038700 RMS(Int)= 0.00013817 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013817 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26371 0.00022 0.00000 0.00024 0.00024 2.26396 R2 2.90919 -0.00022 0.00000 -0.00190 -0.00190 2.90729 R3 2.10035 0.00009 0.00000 0.00028 0.00028 2.10062 R4 2.26371 0.00022 0.00000 0.00024 0.00024 2.26395 R5 2.10035 0.00009 0.00000 0.00028 0.00028 2.10062 A1 2.14510 0.00043 0.00000 0.00136 0.00114 2.14624 A2 2.13252 -0.00006 0.00000 0.00065 0.00043 2.13295 A3 2.00330 -0.00013 0.00000 0.00043 0.00021 2.00352 A4 2.14510 0.00043 0.00000 0.00136 0.00114 2.14624 A5 2.00331 -0.00013 0.00000 0.00043 0.00021 2.00352 A6 2.13252 -0.00006 0.00000 0.00065 0.00043 2.13295 D1 0.56549 -0.00416 0.00000 0.00000 0.00000 0.56549 D2 -2.64694 -0.00035 0.00000 0.03808 0.03808 -2.60886 D3 -2.64695 -0.00035 0.00000 0.03810 0.03811 -2.60885 D4 0.42381 0.00347 0.00000 0.07618 0.07619 0.50000 Item Value Threshold Converged? Maximum Force 0.002083 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.045270 0.001800 NO RMS Displacement 0.021210 0.001200 NO Predicted change in Energy=-1.207008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.056582 -0.249704 0.022162 2 6 0 0.000563 0.016585 1.188827 3 6 0 1.312383 -0.016588 1.991896 4 8 0 2.377400 0.249700 1.512195 5 1 0 -0.902821 0.276248 1.782235 6 1 0 1.194754 -0.276240 3.066327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198033 0.000000 3 C 2.410033 1.538470 0.000000 4 O 2.897218 2.410034 1.198033 0.000000 5 H 2.022524 1.111602 2.244290 3.291424 0.000000 6 H 3.291427 2.244292 1.111602 2.022521 2.520705 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.8430308 5.9784952 5.0022624 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.0655689363 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.06D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002343 -0.022775 0.004015 Rot= 0.999991 0.002262 -0.000000 -0.003698 Ang= 0.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891600384 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000159544 0.000871588 -0.000213435 2 6 -0.000161134 -0.001648059 0.000224315 3 6 -0.000126993 0.001649130 0.000246086 4 8 0.000117761 -0.000872237 -0.000238515 5 1 0.000000769 0.000025415 -0.000012358 6 1 0.000010053 -0.000025837 -0.000006093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649130 RMS 0.000634758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001311328 RMS 0.000391317 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 10 out of 101 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= -1.21D-04 DEPred=-1.21D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.33D-02 DXNew= 4.6919D-01 2.8005D-01 Trust test= 1.01D+00 RLast= 9.33D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98777 R2 0.04600 0.25887 R3 0.01236 -0.01049 0.32677 R4 -0.04993 0.04601 0.01234 0.98772 R5 0.01235 -0.01049 -0.00246 0.01235 0.32676 A1 0.02581 -0.01402 -0.00343 0.02561 -0.00347 A2 0.01167 -0.01441 -0.00424 0.01170 -0.00424 A3 -0.01982 0.01004 0.00401 -0.01984 0.00399 A4 0.02577 -0.01387 -0.00352 0.02574 -0.00354 A5 -0.01964 0.00978 0.00401 -0.01967 0.00402 A6 0.01179 -0.01460 -0.00424 0.01177 -0.00426 D1 0.00033 -0.00409 0.00010 0.00033 0.00010 D2 0.00069 -0.00106 0.00006 0.00029 0.00014 D3 -0.00039 0.00103 -0.00015 0.00001 -0.00024 D4 -0.00003 0.00406 -0.00020 -0.00003 -0.00020 A1 A2 A3 A4 A5 A1 0.24202 A2 -0.01428 0.16832 A3 0.00315 0.00732 0.14654 A4 -0.00758 -0.01343 0.00415 0.24318 A5 0.00402 0.00763 -0.01335 0.00422 0.14711 A6 -0.01357 0.00871 0.00766 -0.01312 0.00785 D1 -0.00017 0.00296 0.00314 -0.00012 0.00320 D2 0.00354 0.00016 -0.00147 -0.00090 0.00187 D3 -0.00236 0.00050 0.00209 0.00210 -0.00123 D4 0.00135 -0.00230 -0.00253 0.00132 -0.00256 A6 D1 D2 D3 D4 A6 0.16900 D1 0.00300 0.03934 D2 0.00062 -0.00075 0.02790 D3 0.00005 -0.00094 -0.02493 0.02785 D4 -0.00233 -0.03671 -0.00060 -0.00047 0.03996 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02673 0.05266 0.11588 0.16015 0.22065 Eigenvalues --- 0.23422 0.26032 0.32764 0.32923 0.94983 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.69207646D-08 EMin= 2.67298374D-02 Quartic linear search produced a step of 0.01699. Iteration 1 RMS(Cart)= 0.00042525 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000239 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26396 0.00001 0.00000 0.00002 0.00003 2.26398 R2 2.90729 -0.00001 -0.00003 -0.00009 -0.00012 2.90717 R3 2.10062 -0.00000 0.00000 -0.00002 -0.00002 2.10061 R4 2.26395 0.00001 0.00000 0.00002 0.00003 2.26398 R5 2.10062 -0.00000 0.00000 -0.00002 -0.00002 2.10061 A1 2.14624 -0.00001 0.00002 -0.00015 -0.00013 2.14610 A2 2.13295 0.00001 0.00001 -0.00003 -0.00003 2.13293 A3 2.00352 0.00003 0.00000 0.00018 0.00018 2.00369 A4 2.14624 -0.00001 0.00002 -0.00015 -0.00013 2.14611 A5 2.00352 0.00003 0.00000 0.00018 0.00018 2.00370 A6 2.13295 0.00001 0.00001 -0.00003 -0.00003 2.13292 D1 0.56549 -0.00131 0.00000 0.00000 0.00000 0.56549 D2 -2.60886 -0.00042 0.00065 0.00004 0.00069 -2.60817 D3 -2.60885 -0.00042 0.00065 0.00001 0.00066 -2.60819 D4 0.50000 0.00047 0.00129 0.00005 0.00134 0.50134 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000848 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-4.129200D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.198 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5385 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1116 -DE/DX = 0.0 ! ! R4 R(3,4) 1.198 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1116 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.9703 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.2091 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.793 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.9703 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.7932 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2088 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 32.4 -DE/DX = -0.0013 ! ! D2 D(1,2,3,6) -149.4765 -DE/DX = -0.0004 ! ! D3 D(5,2,3,4) -149.4759 -DE/DX = -0.0004 ! ! D4 D(5,2,3,6) 28.6477 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00952062 RMS(Int)= 0.00811740 Iteration 2 RMS(Cart)= 0.00013233 RMS(Int)= 0.00811662 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811662 Iteration 1 RMS(Cart)= 0.00239567 RMS(Int)= 0.00203369 Iteration 2 RMS(Cart)= 0.00060108 RMS(Int)= 0.00221653 Iteration 3 RMS(Cart)= 0.00015074 RMS(Int)= 0.00231328 Iteration 4 RMS(Cart)= 0.00003780 RMS(Int)= 0.00234019 Iteration 5 RMS(Cart)= 0.00000948 RMS(Int)= 0.00234709 Iteration 6 RMS(Cart)= 0.00000238 RMS(Int)= 0.00234883 Iteration 7 RMS(Cart)= 0.00000060 RMS(Int)= 0.00234927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.062000 -0.261722 0.024679 2 6 0 0.002803 0.026461 1.185753 3 6 0 1.314101 -0.026456 1.988503 4 8 0 2.377624 0.261714 1.518164 5 1 0 -0.898929 0.282471 1.783231 6 1 0 1.192097 -0.282467 3.063312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198057 0.000000 3 C 2.409483 1.538412 0.000000 4 O 2.907963 2.409485 1.198057 0.000000 5 H 2.022153 1.111594 2.243898 3.287323 0.000000 6 H 3.287321 2.243900 1.111594 2.022149 2.515980 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 28.0404221 5.9443356 4.9961785 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.0317213935 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.10D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001029 -0.009116 0.001713 Rot= 0.999998 0.000907 0.000000 -0.001478 Ang= 0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891365504 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000221287 0.002365080 -0.000848428 2 6 -0.000321049 -0.007077420 0.001130200 3 6 -0.000860668 0.007077032 0.000799855 4 8 0.000655391 -0.002364980 -0.000582263 5 1 0.000198277 0.001605278 -0.000222048 6 1 0.000106760 -0.001604991 -0.000277316 ------------------------------------------------------------------- Cartesian Forces: Max 0.007077420 RMS 0.002592608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004343403 RMS 0.001467830 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98777 R2 0.04600 0.25887 R3 0.01236 -0.01049 0.32677 R4 -0.04993 0.04601 0.01234 0.98772 R5 0.01235 -0.01049 -0.00246 0.01235 0.32676 A1 0.02581 -0.01402 -0.00343 0.02561 -0.00347 A2 0.01167 -0.01441 -0.00424 0.01170 -0.00424 A3 -0.01982 0.01004 0.00401 -0.01984 0.00399 A4 0.02577 -0.01387 -0.00352 0.02574 -0.00354 A5 -0.01964 0.00978 0.00401 -0.01967 0.00402 A6 0.01179 -0.01460 -0.00424 0.01177 -0.00426 D1 0.00033 -0.00409 0.00010 0.00033 0.00010 D2 0.00069 -0.00106 0.00006 0.00029 0.00014 D3 -0.00039 0.00103 -0.00015 0.00001 -0.00024 D4 -0.00003 0.00406 -0.00020 -0.00003 -0.00020 A1 A2 A3 A4 A5 A1 0.24202 A2 -0.01428 0.16832 A3 0.00315 0.00732 0.14654 A4 -0.00758 -0.01343 0.00415 0.24318 A5 0.00402 0.00763 -0.01335 0.00422 0.14711 A6 -0.01357 0.00871 0.00766 -0.01312 0.00785 D1 -0.00017 0.00296 0.00314 -0.00012 0.00320 D2 0.00354 0.00016 -0.00147 -0.00090 0.00187 D3 -0.00236 0.00050 0.00209 0.00210 -0.00123 D4 0.00135 -0.00230 -0.00253 0.00132 -0.00256 A6 D1 D2 D3 D4 A6 0.16900 D1 0.00300 0.03934 D2 0.00062 -0.00075 0.02790 D3 0.00005 -0.00094 -0.02493 0.02785 D4 -0.00233 -0.03671 -0.00060 -0.00047 0.03996 ITU= 0 Eigenvalues --- 0.02674 0.05285 0.11588 0.16015 0.22067 Eigenvalues --- 0.23426 0.26033 0.32764 0.32923 0.94983 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.40157420D-04 EMin= 2.67431580D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02132692 RMS(Int)= 0.00042082 Iteration 2 RMS(Cart)= 0.00038775 RMS(Int)= 0.00013959 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013959 Iteration 1 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26400 0.00024 0.00000 0.00026 0.00026 2.26426 R2 2.90718 -0.00022 0.00000 -0.00192 -0.00192 2.90526 R3 2.10061 0.00009 0.00000 0.00029 0.00029 2.10090 R4 2.26400 0.00024 0.00000 0.00026 0.00026 2.26426 R5 2.10061 0.00009 0.00000 0.00029 0.00029 2.10090 A1 2.14543 0.00048 0.00000 0.00147 0.00124 2.14667 A2 2.13226 -0.00007 0.00000 0.00066 0.00044 2.13270 A3 2.00303 -0.00015 0.00000 0.00043 0.00021 2.00324 A4 2.14543 0.00048 0.00000 0.00146 0.00124 2.14668 A5 2.00304 -0.00015 0.00000 0.00043 0.00021 2.00324 A6 2.13225 -0.00007 0.00000 0.00066 0.00044 2.13269 D1 0.62832 -0.00434 0.00000 0.00000 0.00000 0.62832 D2 -2.58721 -0.00041 0.00000 0.03827 0.03828 -2.54894 D3 -2.58723 -0.00041 0.00000 0.03830 0.03830 -2.54893 D4 0.48042 0.00352 0.00000 0.07657 0.07658 0.55700 Item Value Threshold Converged? Maximum Force 0.002078 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.045353 0.001800 NO RMS Displacement 0.021358 0.001200 NO Predicted change in Energy=-1.211518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.062139 -0.277027 0.028969 2 6 0 0.001428 0.018082 1.188509 3 6 0 1.312272 -0.018085 1.990981 4 8 0 2.373865 0.277022 1.520240 5 1 0 -0.896986 0.306471 1.776446 6 1 0 1.197256 -0.306463 3.058498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198192 0.000000 3 C 2.409471 1.537395 0.000000 4 O 2.909464 2.409472 1.198192 0.000000 5 H 2.022650 1.111748 2.243253 3.281003 0.000000 6 H 3.281005 2.243255 1.111748 2.022648 2.530849 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 28.0593792 5.9381281 4.9989009 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.0319414136 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.11D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002646 -0.022539 0.004506 Rot= 0.999991 0.002239 -0.000000 -0.003660 Ang= 0.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891487449 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000199392 0.000977024 -0.000264308 2 6 -0.000212442 -0.001844450 0.000271698 3 6 -0.000145758 0.001845450 0.000313284 4 8 0.000144883 -0.000977659 -0.000297234 5 1 0.000001938 0.000026724 -0.000015038 6 1 0.000011988 -0.000027089 -0.000008402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845450 RMS 0.000714036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001483302 RMS 0.000442629 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 11 out of 101 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= -1.22D-04 DEPred=-1.21D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.38D-02 DXNew= 4.7098D-01 2.8148D-01 Trust test= 1.01D+00 RLast= 9.38D-02 DXMaxT set to 2.81D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98778 R2 0.04599 0.25888 R3 0.01237 -0.01049 0.32677 R4 -0.04993 0.04600 0.01234 0.98773 R5 0.01236 -0.01049 -0.00246 0.01235 0.32677 A1 0.02585 -0.01406 -0.00342 0.02565 -0.00345 A2 0.01166 -0.01440 -0.00424 0.01169 -0.00424 A3 -0.01985 0.01007 0.00400 -0.01987 0.00398 A4 0.02581 -0.01391 -0.00351 0.02578 -0.00353 A5 -0.01968 0.00981 0.00399 -0.01971 0.00400 A6 0.01178 -0.01458 -0.00425 0.01175 -0.00426 D1 0.00026 -0.00404 0.00008 0.00027 0.00009 D2 0.00068 -0.00105 0.00005 0.00028 0.00014 D3 -0.00040 0.00104 -0.00016 0.00000 -0.00024 D4 0.00002 0.00403 -0.00019 0.00002 -0.00019 A1 A2 A3 A4 A5 A1 0.24215 A2 -0.01432 0.16832 A3 0.00306 0.00734 0.14658 A4 -0.00745 -0.01346 0.00406 0.24331 A5 0.00393 0.00765 -0.01331 0.00413 0.14715 A6 -0.01361 0.00872 0.00768 -0.01316 0.00787 D1 -0.00058 0.00310 0.00353 -0.00053 0.00358 D2 0.00353 0.00016 -0.00147 -0.00090 0.00187 D3 -0.00236 0.00050 0.00208 0.00209 -0.00124 D4 0.00175 -0.00244 -0.00292 0.00172 -0.00296 A6 D1 D2 D3 D4 A6 0.16901 D1 0.00314 0.03953 D2 0.00062 -0.00066 0.02790 D3 0.00005 -0.00086 -0.02494 0.02784 D4 -0.00247 -0.03673 -0.00070 -0.00057 0.03979 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02644 0.05267 0.11599 0.16015 0.22065 Eigenvalues --- 0.23443 0.26043 0.32764 0.32923 0.94986 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.28657192D-08 EMin= 2.64441518D-02 Quartic linear search produced a step of 0.01828. Iteration 1 RMS(Cart)= 0.00047371 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000260 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26426 0.00000 0.00000 0.00002 0.00003 2.26428 R2 2.90526 -0.00001 -0.00004 -0.00006 -0.00009 2.90516 R3 2.10090 -0.00000 0.00001 -0.00003 -0.00002 2.10088 R4 2.26426 0.00000 0.00000 0.00002 0.00003 2.26428 R5 2.10090 -0.00000 0.00001 -0.00003 -0.00002 2.10088 A1 2.14667 -0.00002 0.00002 -0.00018 -0.00016 2.14652 A2 2.13270 0.00002 0.00001 -0.00003 -0.00002 2.13267 A3 2.00324 0.00003 0.00000 0.00021 0.00021 2.00345 A4 2.14668 -0.00002 0.00002 -0.00018 -0.00016 2.14652 A5 2.00324 0.00003 0.00000 0.00021 0.00021 2.00345 A6 2.13269 0.00001 0.00001 -0.00003 -0.00002 2.13267 D1 0.62832 -0.00148 0.00000 0.00000 0.00000 0.62832 D2 -2.54894 -0.00048 0.00070 0.00005 0.00075 -2.54819 D3 -2.54893 -0.00048 0.00070 0.00002 0.00072 -2.54821 D4 0.55700 0.00053 0.00140 0.00007 0.00147 0.55847 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000935 0.001800 YES RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-4.937412D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1982 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5374 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1117 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1982 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1117 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.9954 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.1946 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.7772 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.9954 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.7774 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.1944 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 36.0 -DE/DX = -0.0015 ! ! D2 D(1,2,3,6) -146.0434 -DE/DX = -0.0005 ! ! D3 D(5,2,3,4) -146.0429 -DE/DX = -0.0005 ! ! D4 D(5,2,3,6) 31.9138 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00963547 RMS(Int)= 0.00811802 Iteration 2 RMS(Cart)= 0.00013171 RMS(Int)= 0.00811723 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811723 Iteration 1 RMS(Cart)= 0.00242548 RMS(Int)= 0.00203426 Iteration 2 RMS(Cart)= 0.00060871 RMS(Int)= 0.00221717 Iteration 3 RMS(Cart)= 0.00015269 RMS(Int)= 0.00231399 Iteration 4 RMS(Cart)= 0.00003830 RMS(Int)= 0.00234092 Iteration 5 RMS(Cart)= 0.00000960 RMS(Int)= 0.00234783 Iteration 6 RMS(Cart)= 0.00000241 RMS(Int)= 0.00234957 Iteration 7 RMS(Cart)= 0.00000060 RMS(Int)= 0.00235001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.068070 -0.289061 0.031783 2 6 0 0.003876 0.027783 1.185107 3 6 0 1.314188 -0.027777 1.987254 4 8 0 2.374058 0.289052 1.526801 5 1 0 -0.892763 0.312538 1.777488 6 1 0 1.194406 -0.312535 3.055208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198216 0.000000 3 C 2.408895 1.537350 0.000000 4 O 2.921179 2.408896 1.198216 0.000000 5 H 2.022257 1.111738 2.242866 3.276510 0.000000 6 H 3.276507 2.242868 1.111738 2.022255 2.525779 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 28.2814546 5.9012032 4.9920941 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.9951431609 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.16D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001142 -0.009026 0.001897 Rot= 0.999999 0.000898 0.000000 -0.001464 Ang= 0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891238217 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000259805 0.002455539 -0.000957856 2 6 -0.000399476 -0.007256643 0.001261504 3 6 -0.000941643 0.007255990 0.000928953 4 8 0.000735182 -0.002455285 -0.000666214 5 1 0.000226333 0.001593260 -0.000250959 6 1 0.000119799 -0.001592862 -0.000315426 ------------------------------------------------------------------- Cartesian Forces: Max 0.007256643 RMS 0.002668125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004517306 RMS 0.001516316 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98778 R2 0.04599 0.25888 R3 0.01237 -0.01049 0.32677 R4 -0.04993 0.04600 0.01234 0.98773 R5 0.01236 -0.01049 -0.00246 0.01235 0.32677 A1 0.02585 -0.01406 -0.00342 0.02565 -0.00345 A2 0.01166 -0.01440 -0.00424 0.01169 -0.00424 A3 -0.01985 0.01007 0.00400 -0.01987 0.00398 A4 0.02581 -0.01391 -0.00351 0.02578 -0.00353 A5 -0.01968 0.00981 0.00399 -0.01971 0.00400 A6 0.01178 -0.01458 -0.00425 0.01175 -0.00426 D1 0.00026 -0.00404 0.00008 0.00027 0.00009 D2 0.00068 -0.00105 0.00005 0.00028 0.00014 D3 -0.00040 0.00104 -0.00016 0.00000 -0.00024 D4 0.00002 0.00403 -0.00019 0.00002 -0.00019 A1 A2 A3 A4 A5 A1 0.24215 A2 -0.01432 0.16832 A3 0.00306 0.00734 0.14658 A4 -0.00745 -0.01346 0.00406 0.24331 A5 0.00393 0.00765 -0.01331 0.00413 0.14715 A6 -0.01361 0.00872 0.00768 -0.01316 0.00787 D1 -0.00058 0.00310 0.00353 -0.00053 0.00358 D2 0.00353 0.00016 -0.00147 -0.00090 0.00187 D3 -0.00236 0.00050 0.00208 0.00209 -0.00124 D4 0.00175 -0.00244 -0.00292 0.00172 -0.00296 A6 D1 D2 D3 D4 A6 0.16901 D1 0.00314 0.03953 D2 0.00062 -0.00066 0.02790 D3 0.00005 -0.00086 -0.02494 0.02784 D4 -0.00247 -0.03673 -0.00070 -0.00057 0.03979 ITU= 0 Eigenvalues --- 0.02646 0.05287 0.11598 0.16015 0.22067 Eigenvalues --- 0.23447 0.26043 0.32764 0.32923 0.94986 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.41429426D-04 EMin= 2.64560770D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02151172 RMS(Int)= 0.00042783 Iteration 2 RMS(Cart)= 0.00038947 RMS(Int)= 0.00014145 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00014145 Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26430 0.00026 0.00000 0.00026 0.00026 2.26456 R2 2.90517 -0.00022 0.00000 -0.00190 -0.00190 2.90328 R3 2.10088 0.00009 0.00000 0.00030 0.00030 2.10118 R4 2.26430 0.00026 0.00000 0.00026 0.00026 2.26456 R5 2.10088 0.00009 0.00000 0.00030 0.00030 2.10118 A1 2.14581 0.00054 0.00000 0.00155 0.00132 2.14713 A2 2.13197 -0.00008 0.00000 0.00068 0.00045 2.13242 A3 2.00275 -0.00018 0.00000 0.00045 0.00022 2.00297 A4 2.14581 0.00054 0.00000 0.00155 0.00132 2.14713 A5 2.00275 -0.00018 0.00000 0.00045 0.00022 2.00298 A6 2.13197 -0.00008 0.00000 0.00068 0.00045 2.13242 D1 0.69115 -0.00452 0.00000 0.00000 0.00000 0.69115 D2 -2.52723 -0.00047 0.00000 0.03853 0.03853 -2.48870 D3 -2.52725 -0.00047 0.00000 0.03855 0.03856 -2.48869 D4 0.53756 0.00358 0.00000 0.07708 0.07708 0.61465 Item Value Threshold Converged? Maximum Force 0.002074 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.045482 0.001800 NO RMS Displacement 0.021545 0.001200 NO Predicted change in Energy=-1.218041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.068263 -0.304232 0.036519 2 6 0 0.002291 0.019466 1.188168 3 6 0 1.312184 -0.019469 1.990057 4 8 0 2.369926 0.304228 1.529127 5 1 0 -0.890637 0.336606 1.769903 6 1 0 1.200195 -0.336600 3.049868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198355 0.000000 3 C 2.408949 1.536347 0.000000 4 O 2.922819 2.408950 1.198355 0.000000 5 H 2.022768 1.111896 2.242248 3.269601 0.000000 6 H 3.269604 2.242250 1.111896 2.022767 2.542262 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 28.3026042 5.8943023 4.9948978 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.9943421691 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.17D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002958 -0.022295 0.005010 Rot= 0.999991 0.002214 -0.000000 -0.003620 Ang= 0.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891360943 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000241969 0.001070481 -0.000318057 2 6 -0.000266706 -0.002018192 0.000322254 3 6 -0.000165888 0.002019051 0.000384469 4 8 0.000173252 -0.001070979 -0.000359577 5 1 0.000003137 0.000028098 -0.000018092 6 1 0.000014235 -0.000028459 -0.000010998 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019051 RMS 0.000785783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001642142 RMS 0.000490069 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 12 out of 101 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= -1.23D-04 DEPred=-1.22D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.44D-02 DXNew= 4.7339D-01 2.8335D-01 Trust test= 1.01D+00 RLast= 9.44D-02 DXMaxT set to 2.83D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98779 R2 0.04597 0.25890 R3 0.01237 -0.01050 0.32677 R4 -0.04991 0.04598 0.01235 0.98774 R5 0.01236 -0.01050 -0.00246 0.01236 0.32677 A1 0.02591 -0.01412 -0.00339 0.02571 -0.00343 A2 0.01164 -0.01439 -0.00425 0.01167 -0.00425 A3 -0.01990 0.01011 0.00398 -0.01991 0.00396 A4 0.02587 -0.01397 -0.00349 0.02584 -0.00351 A5 -0.01972 0.00985 0.00398 -0.01975 0.00399 A6 0.01176 -0.01457 -0.00425 0.01174 -0.00427 D1 0.00017 -0.00389 0.00005 0.00017 0.00005 D2 0.00067 -0.00104 0.00005 0.00028 0.00014 D3 -0.00041 0.00104 -0.00016 -0.00001 -0.00025 D4 0.00010 0.00388 -0.00015 0.00010 -0.00016 A1 A2 A3 A4 A5 A1 0.24233 A2 -0.01436 0.16833 A3 0.00295 0.00736 0.14664 A4 -0.00726 -0.01350 0.00395 0.24350 A5 0.00382 0.00767 -0.01325 0.00402 0.14721 A6 -0.01365 0.00873 0.00770 -0.01320 0.00790 D1 -0.00109 0.00325 0.00396 -0.00105 0.00402 D2 0.00352 0.00016 -0.00147 -0.00091 0.00186 D3 -0.00237 0.00050 0.00208 0.00208 -0.00124 D4 0.00225 -0.00259 -0.00335 0.00222 -0.00339 A6 D1 D2 D3 D4 A6 0.16902 D1 0.00329 0.03978 D2 0.00062 -0.00056 0.02789 D3 0.00005 -0.00075 -0.02494 0.02784 D4 -0.00262 -0.03677 -0.00082 -0.00068 0.03959 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02611 0.05268 0.11612 0.16015 0.22065 Eigenvalues --- 0.23470 0.26059 0.32764 0.32923 0.94991 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.28288274D-08 EMin= 2.61076000D-02 Quartic linear search produced a step of 0.01975. Iteration 1 RMS(Cart)= 0.00053323 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000285 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26456 0.00000 0.00001 0.00002 0.00003 2.26459 R2 2.90328 0.00000 -0.00004 -0.00003 -0.00007 2.90321 R3 2.10118 -0.00000 0.00001 -0.00003 -0.00003 2.10115 R4 2.26456 0.00000 0.00001 0.00002 0.00003 2.26459 R5 2.10118 -0.00000 0.00001 -0.00003 -0.00003 2.10115 A1 2.14713 -0.00002 0.00003 -0.00021 -0.00019 2.14694 A2 2.13242 0.00002 0.00001 -0.00003 -0.00002 2.13240 A3 2.00297 0.00004 0.00000 0.00024 0.00024 2.00321 A4 2.14713 -0.00002 0.00003 -0.00021 -0.00019 2.14694 A5 2.00298 0.00004 0.00000 0.00024 0.00024 2.00322 A6 2.13242 0.00002 0.00001 -0.00003 -0.00002 2.13240 D1 0.69115 -0.00164 0.00000 0.00000 0.00000 0.69115 D2 -2.48870 -0.00053 0.00076 0.00007 0.00083 -2.48787 D3 -2.48869 -0.00053 0.00076 0.00004 0.00080 -2.48789 D4 0.61465 0.00059 0.00152 0.00010 0.00163 0.61627 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001039 0.001800 YES RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-6.070600D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1984 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5363 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1119 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1984 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1119 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.0216 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.1788 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.7619 -DE/DX = 0.0 ! ! A4 A(2,3,4) 123.0216 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.762 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.1786 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 39.6 -DE/DX = -0.0016 ! ! D2 D(1,2,3,6) -142.5919 -DE/DX = -0.0005 ! ! D3 D(5,2,3,4) -142.5915 -DE/DX = -0.0005 ! ! D4 D(5,2,3,6) 35.2166 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00975641 RMS(Int)= 0.00811861 Iteration 2 RMS(Cart)= 0.00013113 RMS(Int)= 0.00811781 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811781 Iteration 1 RMS(Cart)= 0.00245665 RMS(Int)= 0.00203478 Iteration 2 RMS(Cart)= 0.00061667 RMS(Int)= 0.00221777 Iteration 3 RMS(Cart)= 0.00015472 RMS(Int)= 0.00231464 Iteration 4 RMS(Cart)= 0.00003881 RMS(Int)= 0.00234159 Iteration 5 RMS(Cart)= 0.00000974 RMS(Int)= 0.00234851 Iteration 6 RMS(Cart)= 0.00000244 RMS(Int)= 0.00235025 Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00235069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.074681 -0.316282 0.039643 2 6 0 0.004941 0.028978 1.184443 3 6 0 1.314295 -0.028972 1.986004 4 8 0 2.370065 0.316273 1.536263 5 1 0 -0.886104 0.342515 1.770973 6 1 0 1.197180 -0.342513 3.046315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198378 0.000000 3 C 2.408344 1.536316 0.000000 4 O 2.935435 2.408345 1.198379 0.000000 5 H 2.022356 1.111884 2.241874 3.264723 0.000000 6 H 3.264720 2.241876 1.111883 2.022354 2.536894 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 28.5501999 5.8549166 4.9874024 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.9549629568 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.21D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001255 -0.008932 0.002082 Rot= 0.999999 0.000889 0.000000 -0.001448 Ang= 0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891098647 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000299601 0.002530367 -0.001067692 2 6 -0.000483597 -0.007407489 0.001392360 3 6 -0.001019504 0.007406740 0.001062845 4 8 0.000814601 -0.002530007 -0.000751356 5 1 0.000255517 0.001580145 -0.000281056 6 1 0.000133382 -0.001579757 -0.000355101 ------------------------------------------------------------------- Cartesian Forces: Max 0.007407489 RMS 0.002734699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004674310 RMS 0.001560751 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98779 R2 0.04597 0.25890 R3 0.01237 -0.01050 0.32677 R4 -0.04991 0.04598 0.01235 0.98774 R5 0.01236 -0.01050 -0.00246 0.01236 0.32677 A1 0.02591 -0.01412 -0.00339 0.02571 -0.00343 A2 0.01164 -0.01439 -0.00425 0.01167 -0.00425 A3 -0.01990 0.01011 0.00398 -0.01991 0.00396 A4 0.02587 -0.01397 -0.00349 0.02584 -0.00351 A5 -0.01972 0.00985 0.00398 -0.01975 0.00399 A6 0.01176 -0.01457 -0.00425 0.01174 -0.00427 D1 0.00017 -0.00389 0.00005 0.00017 0.00005 D2 0.00067 -0.00104 0.00005 0.00028 0.00014 D3 -0.00041 0.00104 -0.00016 -0.00001 -0.00025 D4 0.00010 0.00388 -0.00015 0.00010 -0.00016 A1 A2 A3 A4 A5 A1 0.24233 A2 -0.01436 0.16833 A3 0.00295 0.00736 0.14664 A4 -0.00726 -0.01350 0.00395 0.24350 A5 0.00382 0.00767 -0.01325 0.00402 0.14721 A6 -0.01365 0.00873 0.00770 -0.01320 0.00790 D1 -0.00109 0.00325 0.00396 -0.00105 0.00402 D2 0.00352 0.00016 -0.00147 -0.00091 0.00186 D3 -0.00237 0.00050 0.00208 0.00208 -0.00124 D4 0.00225 -0.00259 -0.00335 0.00222 -0.00339 A6 D1 D2 D3 D4 A6 0.16902 D1 0.00329 0.03978 D2 0.00062 -0.00056 0.02789 D3 0.00005 -0.00075 -0.02494 0.02784 D4 -0.00262 -0.03677 -0.00082 -0.00068 0.03959 ITU= 0 Eigenvalues --- 0.02612 0.05288 0.11612 0.16015 0.22067 Eigenvalues --- 0.23474 0.26060 0.32764 0.32923 0.94991 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.43135151D-04 EMin= 2.61179788D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02174423 RMS(Int)= 0.00043672 Iteration 2 RMS(Cart)= 0.00039243 RMS(Int)= 0.00014384 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00014384 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26461 0.00027 0.00000 0.00027 0.00027 2.26487 R2 2.90322 -0.00021 0.00000 -0.00183 -0.00183 2.90139 R3 2.10116 0.00009 0.00000 0.00030 0.00030 2.10145 R4 2.26461 0.00027 0.00000 0.00027 0.00027 2.26487 R5 2.10116 0.00009 0.00000 0.00030 0.00030 2.10145 A1 2.14620 0.00059 0.00000 0.00159 0.00136 2.14757 A2 2.13167 -0.00009 0.00000 0.00069 0.00047 2.13213 A3 2.00249 -0.00020 0.00000 0.00049 0.00027 2.00275 A4 2.14620 0.00059 0.00000 0.00159 0.00136 2.14757 A5 2.00249 -0.00020 0.00000 0.00049 0.00027 2.00276 A6 2.13166 -0.00009 0.00000 0.00069 0.00046 2.13213 D1 0.75398 -0.00467 0.00000 0.00000 0.00000 0.75398 D2 -2.46691 -0.00052 0.00000 0.03885 0.03885 -2.42806 D3 -2.46693 -0.00052 0.00000 0.03888 0.03888 -2.42805 D4 0.59536 0.00363 0.00000 0.07773 0.07773 0.67309 Item Value Threshold Converged? Maximum Force 0.002071 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.045671 0.001800 NO RMS Displacement 0.021780 0.001200 NO Predicted change in Energy=-1.226793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.074912 -0.331317 0.044839 2 6 0 0.003123 0.020730 1.187827 3 6 0 1.312109 -0.020732 1.989161 4 8 0 2.365541 0.331312 1.538832 5 1 0 -0.883811 0.366683 1.762542 6 1 0 1.203646 -0.366677 3.040442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198519 0.000000 3 C 2.408460 1.535350 0.000000 4 O 2.937159 2.408461 1.198520 0.000000 5 H 2.022876 1.112040 2.241319 3.257236 0.000000 6 H 3.257238 2.241321 1.112040 2.022875 2.555057 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 28.5727797 5.8474807 4.9903490 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.9532836094 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.22D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003280 -0.022050 0.005532 Rot= 0.999991 0.002190 -0.000000 -0.003580 Ang= 0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891222398 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000285446 0.001146033 -0.000371989 2 6 -0.000321920 -0.002158078 0.000373475 3 6 -0.000186217 0.002158681 0.000456652 4 8 0.000201423 -0.001146334 -0.000422729 5 1 0.000004479 0.000029578 -0.000021587 6 1 0.000016790 -0.000029880 -0.000013822 ------------------------------------------------------------------- Cartesian Forces: Max 0.002158681 RMS 0.000845671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001778953 RMS 0.000530989 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 13 out of 101 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= -1.24D-04 DEPred=-1.23D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.52D-02 DXNew= 4.7654D-01 2.8574D-01 Trust test= 1.01D+00 RLast= 9.52D-02 DXMaxT set to 2.86D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98781 R2 0.04594 0.25894 R3 0.01238 -0.01051 0.32677 R4 -0.04989 0.04595 0.01236 0.98777 R5 0.01237 -0.01051 -0.00245 0.01237 0.32677 A1 0.02599 -0.01422 -0.00336 0.02579 -0.00340 A2 0.01162 -0.01436 -0.00426 0.01165 -0.00426 A3 -0.01995 0.01017 0.00396 -0.01997 0.00394 A4 0.02595 -0.01407 -0.00345 0.02592 -0.00347 A5 -0.01977 0.00991 0.00396 -0.01980 0.00397 A6 0.01174 -0.01455 -0.00426 0.01172 -0.00427 D1 0.00003 -0.00362 -0.00001 0.00003 -0.00001 D2 0.00066 -0.00104 0.00005 0.00027 0.00014 D3 -0.00042 0.00105 -0.00016 -0.00002 -0.00025 D4 0.00022 0.00362 -0.00010 0.00022 -0.00010 A1 A2 A3 A4 A5 A1 0.24258 A2 -0.01441 0.16835 A3 0.00280 0.00739 0.14672 A4 -0.00702 -0.01356 0.00380 0.24374 A5 0.00367 0.00770 -0.01317 0.00387 0.14729 A6 -0.01371 0.00874 0.00773 -0.01325 0.00793 D1 -0.00173 0.00341 0.00446 -0.00168 0.00451 D2 0.00351 0.00016 -0.00147 -0.00093 0.00187 D3 -0.00239 0.00050 0.00208 0.00207 -0.00124 D4 0.00286 -0.00275 -0.00384 0.00282 -0.00388 A6 D1 D2 D3 D4 A6 0.16903 D1 0.00346 0.04008 D2 0.00062 -0.00043 0.02789 D3 0.00005 -0.00063 -0.02495 0.02783 D4 -0.00278 -0.03681 -0.00095 -0.00082 0.03937 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02571 0.05269 0.11629 0.16015 0.22065 Eigenvalues --- 0.23504 0.26083 0.32765 0.32923 0.94998 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.83027317D-08 EMin= 2.57129172D-02 Quartic linear search produced a step of 0.02142. Iteration 1 RMS(Cart)= 0.00060581 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000315 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26487 -0.00000 0.00001 0.00002 0.00003 2.26490 R2 2.90139 0.00001 -0.00004 -0.00000 -0.00004 2.90135 R3 2.10145 -0.00001 0.00001 -0.00004 -0.00003 2.10142 R4 2.26487 -0.00000 0.00001 0.00002 0.00003 2.26490 R5 2.10145 -0.00001 0.00001 -0.00004 -0.00003 2.10142 A1 2.14757 -0.00003 0.00003 -0.00026 -0.00023 2.14733 A2 2.13213 0.00002 0.00001 -0.00003 -0.00002 2.13211 A3 2.00275 0.00005 0.00001 0.00029 0.00029 2.00304 A4 2.14757 -0.00003 0.00003 -0.00026 -0.00023 2.14733 A5 2.00276 0.00005 0.00001 0.00028 0.00029 2.00304 A6 2.13213 0.00002 0.00001 -0.00003 -0.00002 2.13211 D1 0.75398 -0.00178 0.00000 0.00000 0.00000 0.75398 D2 -2.42806 -0.00057 0.00083 0.00009 0.00092 -2.42714 D3 -2.42805 -0.00057 0.00083 0.00006 0.00089 -2.42716 D4 0.67309 0.00064 0.00167 0.00015 0.00181 0.67491 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001164 0.001800 YES RMS Displacement 0.000606 0.001200 YES Predicted change in Energy=-7.641148D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1985 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5353 -DE/DX = 0.0 ! ! R3 R(2,5) 1.112 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1985 -DE/DX = 0.0 ! ! R5 R(3,6) 1.112 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.0464 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.1621 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.7493 -DE/DX = 0.0 ! ! A4 A(2,3,4) 123.0465 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.7495 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.1619 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 43.2 -DE/DX = -0.0018 ! ! D2 D(1,2,3,6) -139.1174 -DE/DX = -0.0006 ! ! D3 D(5,2,3,4) -139.1172 -DE/DX = -0.0006 ! ! D4 D(5,2,3,6) 38.5655 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988260 RMS(Int)= 0.00811912 Iteration 2 RMS(Cart)= 0.00013062 RMS(Int)= 0.00811830 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811830 Iteration 1 RMS(Cart)= 0.00248894 RMS(Int)= 0.00203523 Iteration 2 RMS(Cart)= 0.00062489 RMS(Int)= 0.00221828 Iteration 3 RMS(Cart)= 0.00015681 RMS(Int)= 0.00231520 Iteration 4 RMS(Cart)= 0.00003934 RMS(Int)= 0.00234217 Iteration 5 RMS(Cart)= 0.00000987 RMS(Int)= 0.00234909 Iteration 6 RMS(Cart)= 0.00000248 RMS(Int)= 0.00235084 Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00235128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.081789 -0.343382 0.048286 2 6 0 0.005969 0.030041 1.183786 3 6 0 1.314413 -0.030034 1.984790 4 8 0 2.365602 0.343373 1.546524 5 1 0 -0.878994 0.372433 1.763619 6 1 0 1.200496 -0.372431 3.036638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198543 0.000000 3 C 2.407823 1.535331 0.000000 4 O 2.950605 2.407825 1.198544 0.000000 5 H 2.022447 1.112025 2.240967 3.251981 0.000000 6 H 3.251976 2.240968 1.112024 2.022446 2.549447 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 28.8467614 5.8059423 4.9822037 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.9116948587 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.26D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001370 -0.008837 0.002270 Rot= 0.999999 0.000879 0.000000 -0.001433 Ang= 0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890949091 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000339162 0.002583562 -0.001174857 2 6 -0.000570755 -0.007518181 0.001520535 3 6 -0.001093687 0.007517480 0.001198394 4 8 0.000891793 -0.002583248 -0.000835133 5 1 0.000285965 0.001565829 -0.000312442 6 1 0.000147521 -0.001565442 -0.000396498 ------------------------------------------------------------------- Cartesian Forces: Max 0.007518181 RMS 0.002787895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004805307 RMS 0.001598495 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98781 R2 0.04594 0.25894 R3 0.01238 -0.01051 0.32677 R4 -0.04989 0.04595 0.01236 0.98777 R5 0.01237 -0.01051 -0.00245 0.01237 0.32677 A1 0.02599 -0.01422 -0.00336 0.02579 -0.00340 A2 0.01162 -0.01436 -0.00426 0.01165 -0.00426 A3 -0.01995 0.01017 0.00396 -0.01997 0.00394 A4 0.02595 -0.01407 -0.00345 0.02592 -0.00347 A5 -0.01977 0.00991 0.00396 -0.01980 0.00397 A6 0.01174 -0.01455 -0.00426 0.01172 -0.00427 D1 0.00003 -0.00362 -0.00001 0.00003 -0.00001 D2 0.00066 -0.00104 0.00005 0.00027 0.00014 D3 -0.00042 0.00105 -0.00016 -0.00002 -0.00025 D4 0.00022 0.00362 -0.00010 0.00022 -0.00010 A1 A2 A3 A4 A5 A1 0.24258 A2 -0.01441 0.16835 A3 0.00280 0.00739 0.14672 A4 -0.00702 -0.01356 0.00380 0.24374 A5 0.00367 0.00770 -0.01317 0.00387 0.14729 A6 -0.01371 0.00874 0.00773 -0.01325 0.00793 D1 -0.00173 0.00341 0.00446 -0.00168 0.00451 D2 0.00351 0.00016 -0.00147 -0.00093 0.00187 D3 -0.00239 0.00050 0.00208 0.00207 -0.00124 D4 0.00286 -0.00275 -0.00384 0.00282 -0.00388 A6 D1 D2 D3 D4 A6 0.16903 D1 0.00346 0.04008 D2 0.00062 -0.00043 0.02789 D3 0.00005 -0.00063 -0.02495 0.02783 D4 -0.00278 -0.03681 -0.00095 -0.00082 0.03937 ITU= 0 Eigenvalues --- 0.02572 0.05290 0.11629 0.16015 0.22068 Eigenvalues --- 0.23508 0.26084 0.32765 0.32923 0.94998 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.45307215D-04 EMin= 2.57215705D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02203366 RMS(Int)= 0.00044787 Iteration 2 RMS(Cart)= 0.00039695 RMS(Int)= 0.00014686 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00014686 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26492 0.00028 0.00000 0.00027 0.00027 2.26519 R2 2.90136 -0.00020 0.00000 -0.00172 -0.00172 2.89964 R3 2.10142 0.00009 0.00000 0.00028 0.00028 2.10171 R4 2.26492 0.00028 0.00000 0.00027 0.00027 2.26519 R5 2.10142 0.00009 0.00000 0.00028 0.00028 2.10171 A1 2.14657 0.00064 0.00000 0.00158 0.00135 2.14792 A2 2.13135 -0.00010 0.00000 0.00071 0.00048 2.13183 A3 2.00229 -0.00023 0.00000 0.00058 0.00035 2.00264 A4 2.14657 0.00064 0.00000 0.00158 0.00135 2.14792 A5 2.00229 -0.00023 0.00000 0.00058 0.00035 2.00264 A6 2.13135 -0.00010 0.00000 0.00071 0.00048 2.13183 D1 0.81681 -0.00481 0.00000 0.00000 0.00000 0.81681 D2 -2.40618 -0.00057 0.00000 0.03926 0.03926 -2.36691 D3 -2.40620 -0.00057 0.00000 0.03928 0.03929 -2.36691 D4 0.65400 0.00367 0.00000 0.07854 0.07855 0.73255 Item Value Threshold Converged? Maximum Force 0.002068 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.045933 0.001800 NO RMS Displacement 0.022071 0.001200 NO Predicted change in Energy=-1.237953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.082030 -0.358279 0.053963 2 6 0 0.003893 0.021870 1.187519 3 6 0 1.312033 -0.021869 1.988336 4 8 0 2.360653 0.358274 1.549320 5 1 0 -0.876551 0.396740 1.754285 6 1 0 1.207698 -0.396735 3.030220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198685 0.000000 3 C 2.407983 1.534422 0.000000 4 O 2.952329 2.407984 1.198686 0.000000 5 H 2.022971 1.112175 2.240517 3.243915 0.000000 6 H 3.243915 2.240518 1.112174 2.022970 2.569379 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 28.8695024 5.7982105 4.9854157 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.9094891533 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.28D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003615 -0.021808 0.006076 Rot= 0.999991 0.002166 -0.000000 -0.003541 Ang= 0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891074134 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000327421 0.001197662 -0.000422675 2 6 -0.000375418 -0.002252838 0.000422088 3 6 -0.000205084 0.002253184 0.000526056 4 8 0.000227488 -0.001197840 -0.000483119 5 1 0.000005962 0.000031220 -0.000025532 6 1 0.000019632 -0.000031387 -0.000016818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253184 RMS 0.000889243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001884305 RMS 0.000562591 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 14 out of 101 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= -1.25D-04 DEPred=-1.24D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.62D-02 DXNew= 4.8055D-01 2.8873D-01 Trust test= 1.01D+00 RLast= 9.62D-02 DXMaxT set to 2.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98785 R2 0.04589 0.25899 R3 0.01239 -0.01052 0.32678 R4 -0.04985 0.04590 0.01237 0.98780 R5 0.01238 -0.01053 -0.00245 0.01238 0.32678 A1 0.02610 -0.01435 -0.00332 0.02590 -0.00336 A2 0.01160 -0.01434 -0.00427 0.01163 -0.00427 A3 -0.02002 0.01024 0.00394 -0.02004 0.00392 A4 0.02606 -0.01420 -0.00341 0.02603 -0.00343 A5 -0.01984 0.00998 0.00393 -0.01987 0.00394 A6 0.01172 -0.01452 -0.00427 0.01169 -0.00428 D1 -0.00016 -0.00323 -0.00009 -0.00016 -0.00009 D2 0.00065 -0.00104 0.00004 0.00026 0.00013 D3 -0.00043 0.00105 -0.00017 -0.00003 -0.00025 D4 0.00038 0.00325 -0.00003 0.00039 -0.00003 A1 A2 A3 A4 A5 A1 0.24291 A2 -0.01448 0.16836 A3 0.00261 0.00743 0.14682 A4 -0.00669 -0.01362 0.00361 0.24407 A5 0.00349 0.00774 -0.01307 0.00369 0.14739 A6 -0.01377 0.00876 0.00777 -0.01332 0.00796 D1 -0.00252 0.00360 0.00502 -0.00247 0.00508 D2 0.00349 0.00017 -0.00146 -0.00095 0.00187 D3 -0.00241 0.00050 0.00209 0.00204 -0.00123 D4 0.00360 -0.00293 -0.00440 0.00357 -0.00444 A6 D1 D2 D3 D4 A6 0.16905 D1 0.00364 0.04044 D2 0.00063 -0.00029 0.02789 D3 0.00006 -0.00048 -0.02495 0.02783 D4 -0.00296 -0.03688 -0.00111 -0.00097 0.03912 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02525 0.05269 0.11650 0.16015 0.22065 Eigenvalues --- 0.23547 0.26117 0.32766 0.32923 0.95007 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.11520131D-08 EMin= 2.52514394D-02 Quartic linear search produced a step of 0.02339. Iteration 1 RMS(Cart)= 0.00069450 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000353 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26519 -0.00000 0.00001 0.00002 0.00003 2.26521 R2 2.89964 0.00002 -0.00004 0.00002 -0.00002 2.89962 R3 2.10171 -0.00001 0.00001 -0.00005 -0.00004 2.10167 R4 2.26519 -0.00000 0.00001 0.00002 0.00003 2.26521 R5 2.10171 -0.00001 0.00001 -0.00005 -0.00004 2.10167 A1 2.14792 -0.00003 0.00003 -0.00031 -0.00028 2.14763 A2 2.13183 0.00003 0.00001 -0.00002 -0.00002 2.13181 A3 2.00264 0.00005 0.00001 0.00034 0.00034 2.00298 A4 2.14792 -0.00003 0.00003 -0.00031 -0.00028 2.14764 A5 2.00264 0.00005 0.00001 0.00034 0.00034 2.00298 A6 2.13183 0.00003 0.00001 -0.00002 -0.00002 2.13181 D1 0.81681 -0.00188 0.00000 0.00000 0.00000 0.81681 D2 -2.36691 -0.00060 0.00092 0.00011 0.00103 -2.36588 D3 -2.36691 -0.00060 0.00092 0.00009 0.00100 -2.36591 D4 0.73255 0.00068 0.00184 0.00020 0.00203 0.73458 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001316 0.001800 YES RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-9.817112D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1987 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5344 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1122 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1987 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1122 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.0667 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.1449 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.7428 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 123.0667 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.7429 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 122.1447 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 46.8 -DE/DX = -0.0019 ! ! D2 D(1,2,3,6) -135.6141 -DE/DX = -0.0006 ! ! D3 D(5,2,3,4) -135.6142 -DE/DX = -0.0006 ! ! D4 D(5,2,3,6) 41.9718 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01001342 RMS(Int)= 0.00811953 Iteration 2 RMS(Cart)= 0.00013021 RMS(Int)= 0.00811869 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811869 Iteration 1 RMS(Cart)= 0.00252217 RMS(Int)= 0.00203557 Iteration 2 RMS(Cart)= 0.00063331 RMS(Int)= 0.00221867 Iteration 3 RMS(Cart)= 0.00015894 RMS(Int)= 0.00231563 Iteration 4 RMS(Cart)= 0.00003988 RMS(Int)= 0.00234262 Iteration 5 RMS(Cart)= 0.00001001 RMS(Int)= 0.00234954 Iteration 6 RMS(Cart)= 0.00000251 RMS(Int)= 0.00235129 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00235173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.089338 -0.370361 0.057747 2 6 0 0.006926 0.030967 1.183169 3 6 0 1.314527 -0.030958 1.983657 4 8 0 2.360610 0.370351 1.557550 5 1 0 -0.871477 0.402338 1.755341 6 1 0 1.204448 -0.402337 3.026177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198710 0.000000 3 C 2.407313 1.534416 0.000000 4 O 2.966531 2.407315 1.198710 0.000000 5 H 2.022530 1.112155 2.240198 3.238291 0.000000 6 H 3.238284 2.240199 1.112155 2.022529 2.563590 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 29.1707505 5.7548208 4.9766622 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8660485367 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.31D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001488 -0.008745 0.002461 Rot= 0.999999 0.000870 0.000000 -0.001418 Ang= 0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890792679 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000376531 0.002609323 -0.001275523 2 6 -0.000657863 -0.007576969 0.001643144 3 6 -0.001163144 0.007576224 0.001331561 4 8 0.000964427 -0.002609097 -0.000914203 5 1 0.000317830 0.001550100 -0.000345221 6 1 0.000162218 -0.001549581 -0.000439758 ------------------------------------------------------------------- Cartesian Forces: Max 0.007576969 RMS 0.002823146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004900806 RMS 0.001626778 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98785 R2 0.04589 0.25899 R3 0.01239 -0.01052 0.32678 R4 -0.04985 0.04590 0.01237 0.98780 R5 0.01238 -0.01053 -0.00245 0.01238 0.32678 A1 0.02610 -0.01435 -0.00332 0.02590 -0.00336 A2 0.01160 -0.01434 -0.00427 0.01163 -0.00427 A3 -0.02002 0.01024 0.00394 -0.02004 0.00392 A4 0.02606 -0.01420 -0.00341 0.02603 -0.00343 A5 -0.01984 0.00998 0.00393 -0.01987 0.00394 A6 0.01172 -0.01452 -0.00427 0.01169 -0.00428 D1 -0.00016 -0.00323 -0.00009 -0.00016 -0.00009 D2 0.00065 -0.00104 0.00004 0.00026 0.00013 D3 -0.00043 0.00105 -0.00017 -0.00003 -0.00025 D4 0.00038 0.00325 -0.00003 0.00039 -0.00003 A1 A2 A3 A4 A5 A1 0.24291 A2 -0.01448 0.16836 A3 0.00261 0.00743 0.14682 A4 -0.00669 -0.01362 0.00361 0.24407 A5 0.00349 0.00774 -0.01307 0.00369 0.14739 A6 -0.01377 0.00876 0.00777 -0.01332 0.00796 D1 -0.00252 0.00360 0.00502 -0.00247 0.00508 D2 0.00349 0.00017 -0.00146 -0.00095 0.00187 D3 -0.00241 0.00050 0.00209 0.00204 -0.00123 D4 0.00360 -0.00293 -0.00440 0.00357 -0.00444 A6 D1 D2 D3 D4 A6 0.16905 D1 0.00364 0.04044 D2 0.00063 -0.00029 0.02789 D3 0.00006 -0.00048 -0.02495 0.02783 D4 -0.00296 -0.03688 -0.00111 -0.00097 0.03912 ITU= 0 Eigenvalues --- 0.02526 0.05291 0.11650 0.16015 0.22068 Eigenvalues --- 0.23552 0.26118 0.32766 0.32923 0.95007 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.47973526D-04 EMin= 2.52581519D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02239101 RMS(Int)= 0.00046178 Iteration 2 RMS(Cart)= 0.00040345 RMS(Int)= 0.00015063 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00015063 Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26523 0.00029 0.00000 0.00027 0.00027 2.26550 R2 2.89963 -0.00018 0.00000 -0.00158 -0.00158 2.89805 R3 2.10167 0.00009 0.00000 0.00026 0.00026 2.10193 R4 2.26523 0.00029 0.00000 0.00027 0.00027 2.26550 R5 2.10167 0.00009 0.00000 0.00026 0.00026 2.10193 A1 2.14685 0.00068 0.00000 0.00151 0.00127 2.14812 A2 2.13103 -0.00010 0.00000 0.00074 0.00050 2.13153 A3 2.00221 -0.00026 0.00000 0.00073 0.00049 2.00270 A4 2.14685 0.00068 0.00000 0.00151 0.00127 2.14812 A5 2.00221 -0.00026 0.00000 0.00073 0.00049 2.00270 A6 2.13103 -0.00010 0.00000 0.00074 0.00050 2.13153 D1 0.87964 -0.00490 0.00000 0.00000 0.00000 0.87965 D2 -2.34492 -0.00060 0.00000 0.03977 0.03977 -2.30515 D3 -2.34495 -0.00060 0.00000 0.03979 0.03979 -2.30516 D4 0.71367 0.00369 0.00000 0.07956 0.07956 0.79324 Item Value Threshold Converged? Maximum Force 0.002065 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.046282 0.001800 NO RMS Displacement 0.022430 0.001200 NO Predicted change in Energy=-1.251675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.089550 -0.385118 0.063934 2 6 0 0.004563 0.022886 1.187288 3 6 0 1.311935 -0.022883 1.987634 4 8 0 2.355194 0.385111 1.560553 5 1 0 -0.868903 0.426830 1.745034 6 1 0 1.212457 -0.426826 3.019199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198853 0.000000 3 C 2.407487 1.533581 0.000000 4 O 2.968147 2.407489 1.198853 0.000000 5 H 2.023054 1.112292 2.239899 3.229640 0.000000 6 H 3.229637 2.239900 1.112292 2.023052 2.585398 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 29.1918084 5.7471055 4.9803257 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8638776248 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.33D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003967 -0.021576 0.006648 Rot= 0.999992 0.002143 -0.000000 -0.003503 Ang= 0.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890919310 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000365017 0.001219629 -0.000465997 2 6 -0.000424036 -0.002291633 0.000464103 3 6 -0.000220371 0.002291673 0.000588263 4 8 0.000249061 -0.001219750 -0.000536367 5 1 0.000007526 0.000033104 -0.000029901 6 1 0.000022803 -0.000033023 -0.000020102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002291673 RMS 0.000912038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001948444 RMS 0.000581988 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 15 out of 101 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= -1.27D-04 DEPred=-1.25D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.75D-02 DXNew= 4.8558D-01 2.9244D-01 Trust test= 1.01D+00 RLast= 9.75D-02 DXMaxT set to 2.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98789 R2 0.04583 0.25905 R3 0.01241 -0.01055 0.32678 R4 -0.04981 0.04584 0.01239 0.98784 R5 0.01240 -0.01055 -0.00244 0.01240 0.32678 A1 0.02624 -0.01452 -0.00327 0.02604 -0.00331 A2 0.01157 -0.01430 -0.00428 0.01160 -0.00428 A3 -0.02010 0.01033 0.00391 -0.02012 0.00389 A4 0.02620 -0.01438 -0.00336 0.02617 -0.00338 A5 -0.01993 0.01007 0.00390 -0.01995 0.00391 A6 0.01169 -0.01449 -0.00428 0.01167 -0.00429 D1 -0.00040 -0.00273 -0.00019 -0.00040 -0.00019 D2 0.00064 -0.00103 0.00004 0.00024 0.00013 D3 -0.00044 0.00106 -0.00017 -0.00004 -0.00026 D4 0.00059 0.00276 0.00006 0.00059 0.00006 A1 A2 A3 A4 A5 A1 0.24334 A2 -0.01457 0.16838 A3 0.00237 0.00748 0.14694 A4 -0.00626 -0.01371 0.00338 0.24450 A5 0.00325 0.00778 -0.01295 0.00345 0.14751 A6 -0.01386 0.00877 0.00781 -0.01341 0.00801 D1 -0.00349 0.00381 0.00567 -0.00344 0.00572 D2 0.00346 0.00017 -0.00145 -0.00098 0.00188 D3 -0.00244 0.00051 0.00210 0.00201 -0.00122 D4 0.00451 -0.00313 -0.00502 0.00447 -0.00506 A6 D1 D2 D3 D4 A6 0.16906 D1 0.00385 0.04086 D2 0.00063 -0.00012 0.02788 D3 0.00006 -0.00030 -0.02496 0.02782 D4 -0.00316 -0.03696 -0.00128 -0.00116 0.03885 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02471 0.05270 0.11677 0.16015 0.22065 Eigenvalues --- 0.23601 0.26162 0.32768 0.32923 0.95020 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03727091D-07 EMin= 2.47129304D-02 Quartic linear search produced a step of 0.02576. Iteration 1 RMS(Cart)= 0.00080327 RMS(Int)= 0.00000403 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000400 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26550 -0.00001 0.00001 0.00002 0.00003 2.26553 R2 2.89805 0.00003 -0.00004 0.00004 0.00000 2.89805 R3 2.10193 -0.00001 0.00001 -0.00005 -0.00005 2.10188 R4 2.26550 -0.00001 0.00001 0.00002 0.00003 2.26553 R5 2.10193 -0.00001 0.00001 -0.00005 -0.00005 2.10188 A1 2.14812 -0.00004 0.00003 -0.00037 -0.00035 2.14777 A2 2.13153 0.00003 0.00001 -0.00002 -0.00001 2.13152 A3 2.00270 0.00006 0.00001 0.00040 0.00041 2.00310 A4 2.14812 -0.00004 0.00003 -0.00037 -0.00035 2.14777 A5 2.00270 0.00006 0.00001 0.00040 0.00040 2.00310 A6 2.13153 0.00003 0.00001 -0.00002 -0.00001 2.13151 D1 0.87965 -0.00195 0.00000 0.00000 0.00000 0.87965 D2 -2.30515 -0.00062 0.00102 0.00014 0.00117 -2.30398 D3 -2.30516 -0.00062 0.00103 0.00012 0.00114 -2.30401 D4 0.79324 0.00070 0.00205 0.00026 0.00231 0.79555 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.000803 0.001200 YES Predicted change in Energy=-1.283615D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1989 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5336 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1989 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1123 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.078 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.1277 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.7462 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 123.0782 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.7462 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 122.1275 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 50.4 -DE/DX = -0.0019 ! ! D2 D(1,2,3,6) -132.0752 -DE/DX = -0.0006 ! ! D3 D(5,2,3,4) -132.0758 -DE/DX = -0.0006 ! ! D4 D(5,2,3,6) 45.449 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01014847 RMS(Int)= 0.00811978 Iteration 2 RMS(Cart)= 0.00012994 RMS(Int)= 0.00811892 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811892 Iteration 1 RMS(Cart)= 0.00255622 RMS(Int)= 0.00203578 Iteration 2 RMS(Cart)= 0.00064189 RMS(Int)= 0.00221890 Iteration 3 RMS(Cart)= 0.00016111 RMS(Int)= 0.00231589 Iteration 4 RMS(Cart)= 0.00004043 RMS(Int)= 0.00234288 Iteration 5 RMS(Cart)= 0.00001015 RMS(Int)= 0.00234981 Iteration 6 RMS(Cart)= 0.00000255 RMS(Int)= 0.00235156 Iteration 7 RMS(Cart)= 0.00000064 RMS(Int)= 0.00235200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.097262 -0.397219 0.068073 2 6 0 0.007776 0.031758 1.182638 3 6 0 1.314614 -0.031747 1.982658 4 8 0 2.355019 0.397208 1.569303 5 1 0 -0.863597 0.432290 1.746042 6 1 0 1.209146 -0.432290 3.014929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198878 0.000000 3 C 2.406781 1.533587 0.000000 4 O 2.983033 2.406784 1.198878 0.000000 5 H 2.022606 1.112269 2.239624 3.223655 0.000000 6 H 3.223645 2.239625 1.112269 2.022604 2.579502 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 29.5211979 5.7021520 4.9710080 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8189188166 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.36D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001609 -0.008660 0.002658 Rot= 0.999999 0.000862 0.000000 -0.001404 Ang= 0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890633408 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000409342 0.002602240 -0.001365237 2 6 -0.000741454 -0.007572438 0.001756584 3 6 -0.001226196 0.007571372 0.001457518 4 8 0.001029579 -0.002601954 -0.000984401 5 1 0.000351265 0.001532600 -0.000379436 6 1 0.000177464 -0.001531820 -0.000485028 ------------------------------------------------------------------- Cartesian Forces: Max 0.007572438 RMS 0.002835906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004951129 RMS 0.001642784 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98789 R2 0.04583 0.25905 R3 0.01241 -0.01055 0.32678 R4 -0.04981 0.04584 0.01239 0.98784 R5 0.01240 -0.01055 -0.00244 0.01240 0.32678 A1 0.02624 -0.01452 -0.00327 0.02604 -0.00331 A2 0.01157 -0.01430 -0.00428 0.01160 -0.00428 A3 -0.02010 0.01033 0.00391 -0.02012 0.00389 A4 0.02620 -0.01438 -0.00336 0.02617 -0.00338 A5 -0.01993 0.01007 0.00390 -0.01995 0.00391 A6 0.01169 -0.01449 -0.00428 0.01167 -0.00429 D1 -0.00040 -0.00273 -0.00019 -0.00040 -0.00019 D2 0.00064 -0.00103 0.00004 0.00024 0.00013 D3 -0.00044 0.00106 -0.00017 -0.00004 -0.00026 D4 0.00059 0.00276 0.00006 0.00059 0.00006 A1 A2 A3 A4 A5 A1 0.24334 A2 -0.01457 0.16838 A3 0.00237 0.00748 0.14694 A4 -0.00626 -0.01371 0.00338 0.24450 A5 0.00325 0.00778 -0.01295 0.00345 0.14751 A6 -0.01386 0.00877 0.00781 -0.01341 0.00801 D1 -0.00349 0.00381 0.00567 -0.00344 0.00572 D2 0.00346 0.00017 -0.00145 -0.00098 0.00188 D3 -0.00244 0.00051 0.00210 0.00201 -0.00122 D4 0.00451 -0.00313 -0.00502 0.00447 -0.00506 A6 D1 D2 D3 D4 A6 0.16906 D1 0.00385 0.04086 D2 0.00063 -0.00012 0.02788 D3 0.00006 -0.00030 -0.02496 0.02782 D4 -0.00316 -0.03696 -0.00128 -0.00116 0.03885 ITU= 0 Eigenvalues --- 0.02472 0.05291 0.11677 0.16015 0.22068 Eigenvalues --- 0.23606 0.26163 0.32768 0.32923 0.95020 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.51169789D-04 EMin= 2.47174432D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02282998 RMS(Int)= 0.00047909 Iteration 2 RMS(Cart)= 0.00041251 RMS(Int)= 0.00015532 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00015532 Iteration 1 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26555 0.00030 0.00000 0.00027 0.00027 2.26582 R2 2.89806 -0.00016 0.00000 -0.00142 -0.00142 2.89664 R3 2.10188 0.00008 0.00000 0.00022 0.00022 2.10210 R4 2.26555 0.00030 0.00000 0.00027 0.00027 2.26582 R5 2.10188 0.00008 0.00000 0.00022 0.00022 2.10210 A1 2.14697 0.00072 0.00000 0.00135 0.00110 2.14807 A2 2.13072 -0.00011 0.00000 0.00077 0.00052 2.13125 A3 2.00232 -0.00028 0.00000 0.00094 0.00069 2.00301 A4 2.14698 0.00072 0.00000 0.00134 0.00110 2.14808 A5 2.00232 -0.00028 0.00000 0.00094 0.00069 2.00301 A6 2.13072 -0.00011 0.00000 0.00077 0.00052 2.13124 D1 0.94248 -0.00495 0.00000 0.00000 0.00000 0.94248 D2 -2.28302 -0.00062 0.00000 0.04039 0.04039 -2.24262 D3 -2.28305 -0.00062 0.00000 0.04041 0.04041 -2.24264 D4 0.77464 0.00371 0.00000 0.08080 0.08081 0.85545 Item Value Threshold Converged? Maximum Force 0.002063 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.046737 0.001800 NO RMS Displacement 0.022870 0.001200 NO Predicted change in Energy=-1.268160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.097394 -0.411835 0.074808 2 6 0 0.005093 0.023783 1.187187 3 6 0 1.311783 -0.023777 1.987116 4 8 0 2.349079 0.411827 1.572484 5 1 0 -0.860908 0.457022 1.734679 6 1 0 1.218043 -0.457020 3.007369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199022 0.000000 3 C 2.406926 1.532837 0.000000 4 O 2.984407 2.406928 1.199022 0.000000 5 H 2.023126 1.112386 2.239527 3.214400 0.000000 6 H 3.214394 2.239527 1.112386 2.023124 2.603315 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 29.5380878 5.6948293 4.9753740 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8175489929 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.37D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.004341 -0.021359 0.007255 Rot= 0.999992 0.002122 -0.000000 -0.003468 Ang= 0.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890761956 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000394920 0.001206595 -0.000497146 2 6 -0.000464371 -0.002264078 0.000494916 3 6 -0.000229432 0.002263750 0.000638103 4 8 0.000263256 -0.001206630 -0.000577275 5 1 0.000009281 0.000035158 -0.000034755 6 1 0.000026347 -0.000034795 -0.000023842 ------------------------------------------------------------------- Cartesian Forces: Max 0.002264078 RMS 0.000909625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001961300 RMS 0.000586215 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 16 out of 101 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= -1.29D-04 DEPred=-1.27D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.90D-02 DXNew= 4.9182D-01 2.9700D-01 Trust test= 1.01D+00 RLast= 9.90D-02 DXMaxT set to 2.97D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98795 R2 0.04575 0.25913 R3 0.01243 -0.01057 0.32679 R4 -0.04976 0.04576 0.01241 0.98790 R5 0.01242 -0.01058 -0.00244 0.01242 0.32679 A1 0.02642 -0.01474 -0.00321 0.02622 -0.00324 A2 0.01153 -0.01426 -0.00429 0.01156 -0.00429 A3 -0.02020 0.01044 0.00387 -0.02022 0.00385 A4 0.02638 -0.01459 -0.00330 0.02635 -0.00332 A5 -0.02003 0.01017 0.00387 -0.02006 0.00388 A6 0.01166 -0.01444 -0.00429 0.01163 -0.00430 D1 -0.00070 -0.00211 -0.00032 -0.00070 -0.00031 D2 0.00062 -0.00102 0.00003 0.00022 0.00012 D3 -0.00046 0.00107 -0.00018 -0.00006 -0.00026 D4 0.00085 0.00216 0.00017 0.00085 0.00017 A1 A2 A3 A4 A5 A1 0.24389 A2 -0.01468 0.16840 A3 0.00208 0.00753 0.14710 A4 -0.00571 -0.01382 0.00308 0.24505 A5 0.00295 0.00784 -0.01279 0.00315 0.14767 A6 -0.01397 0.00879 0.00787 -0.01352 0.00807 D1 -0.00467 0.00405 0.00641 -0.00462 0.00646 D2 0.00341 0.00018 -0.00143 -0.00102 0.00190 D3 -0.00249 0.00052 0.00212 0.00197 -0.00120 D4 0.00560 -0.00335 -0.00572 0.00556 -0.00576 A6 D1 D2 D3 D4 A6 0.16908 D1 0.00409 0.04136 D2 0.00064 0.00007 0.02788 D3 0.00007 -0.00009 -0.02496 0.02782 D4 -0.00338 -0.03706 -0.00148 -0.00137 0.03854 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02409 0.05270 0.11711 0.16015 0.22065 Eigenvalues --- 0.23667 0.26222 0.32770 0.32923 0.95036 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.48772152D-07 EMin= 2.40869701D-02 Quartic linear search produced a step of 0.02865. Iteration 1 RMS(Cart)= 0.00093601 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000461 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26582 -0.00001 0.00001 0.00002 0.00003 2.26585 R2 2.89664 0.00004 -0.00004 0.00007 0.00003 2.89667 R3 2.10210 -0.00001 0.00001 -0.00006 -0.00005 2.10205 R4 2.26582 -0.00001 0.00001 0.00002 0.00003 2.26585 R5 2.10210 -0.00001 0.00001 -0.00006 -0.00005 2.10205 A1 2.14807 -0.00006 0.00003 -0.00045 -0.00042 2.14765 A2 2.13125 0.00004 0.00001 -0.00002 -0.00001 2.13124 A3 2.00301 0.00007 0.00002 0.00047 0.00048 2.00350 A4 2.14808 -0.00005 0.00003 -0.00045 -0.00042 2.14765 A5 2.00301 0.00007 0.00002 0.00047 0.00048 2.00350 A6 2.13124 0.00004 0.00001 -0.00002 -0.00001 2.13124 D1 0.94248 -0.00196 0.00000 0.00000 0.00000 0.94248 D2 -2.24262 -0.00063 0.00116 0.00018 0.00134 -2.24128 D3 -2.24264 -0.00062 0.00116 0.00016 0.00132 -2.24132 D4 0.85545 0.00071 0.00232 0.00034 0.00266 0.85810 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001730 0.001800 YES RMS Displacement 0.000936 0.001200 YES Predicted change in Energy=-1.698946D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.199 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5328 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1124 -DE/DX = 0.0 ! ! R4 R(3,4) 1.199 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1124 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.0755 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 122.1115 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.7643 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 123.0757 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 114.7643 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 122.1113 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 54.0 -DE/DX = -0.002 ! ! D2 D(1,2,3,6) -128.4928 -DE/DX = -0.0006 ! ! D3 D(5,2,3,4) -128.4937 -DE/DX = -0.0006 ! ! D4 D(5,2,3,6) 49.0135 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01028760 RMS(Int)= 0.00811984 Iteration 2 RMS(Cart)= 0.00012984 RMS(Int)= 0.00811896 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811896 Iteration 1 RMS(Cart)= 0.00259100 RMS(Int)= 0.00203580 Iteration 2 RMS(Cart)= 0.00065061 RMS(Int)= 0.00221894 Iteration 3 RMS(Cart)= 0.00016330 RMS(Int)= 0.00231592 Iteration 4 RMS(Cart)= 0.00004098 RMS(Int)= 0.00234292 Iteration 5 RMS(Cart)= 0.00001028 RMS(Int)= 0.00234985 Iteration 6 RMS(Cart)= 0.00000258 RMS(Int)= 0.00235160 Iteration 7 RMS(Cart)= 0.00000065 RMS(Int)= 0.00235204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.105483 -0.423962 0.079320 2 6 0 0.008478 0.032419 1.182246 3 6 0 1.314643 -0.032406 1.981855 4 8 0 2.348743 0.423950 1.581739 5 1 0 -0.855398 0.462364 1.735603 6 1 0 1.214713 -0.462366 3.002879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199048 0.000000 3 C 2.406182 1.532855 0.000000 4 O 2.999907 2.406186 1.199048 0.000000 5 H 2.022677 1.112358 2.239312 3.208064 0.000000 6 H 3.208051 2.239312 1.112358 2.022675 2.597398 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 29.8964704 5.6485772 4.9655360 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7713715673 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.40D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001735 -0.008587 0.002864 Rot= 0.999999 0.000854 0.000000 -0.001392 Ang= 0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890476168 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000434814 0.002557279 -0.001438855 2 6 -0.000817699 -0.007493712 0.001856443 3 6 -0.001280455 0.007492137 0.001570656 4 8 0.001083720 -0.002556752 -0.001040724 5 1 0.000386412 0.001512871 -0.000415071 6 1 0.000193208 -0.001511823 -0.000532449 ------------------------------------------------------------------- Cartesian Forces: Max 0.007493712 RMS 0.002821739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004946410 RMS 0.001643688 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98795 R2 0.04575 0.25913 R3 0.01243 -0.01057 0.32679 R4 -0.04976 0.04576 0.01241 0.98790 R5 0.01242 -0.01058 -0.00244 0.01242 0.32679 A1 0.02642 -0.01474 -0.00321 0.02622 -0.00324 A2 0.01153 -0.01426 -0.00429 0.01156 -0.00429 A3 -0.02020 0.01044 0.00387 -0.02022 0.00385 A4 0.02638 -0.01459 -0.00330 0.02635 -0.00332 A5 -0.02003 0.01017 0.00387 -0.02006 0.00388 A6 0.01166 -0.01444 -0.00429 0.01163 -0.00430 D1 -0.00070 -0.00211 -0.00032 -0.00070 -0.00031 D2 0.00062 -0.00102 0.00003 0.00022 0.00012 D3 -0.00046 0.00107 -0.00018 -0.00006 -0.00026 D4 0.00085 0.00216 0.00017 0.00085 0.00017 A1 A2 A3 A4 A5 A1 0.24389 A2 -0.01468 0.16840 A3 0.00208 0.00753 0.14710 A4 -0.00571 -0.01382 0.00308 0.24505 A5 0.00295 0.00784 -0.01279 0.00315 0.14767 A6 -0.01397 0.00879 0.00787 -0.01352 0.00807 D1 -0.00467 0.00405 0.00641 -0.00462 0.00646 D2 0.00341 0.00018 -0.00143 -0.00102 0.00190 D3 -0.00249 0.00052 0.00212 0.00197 -0.00120 D4 0.00560 -0.00335 -0.00572 0.00556 -0.00576 A6 D1 D2 D3 D4 A6 0.16908 D1 0.00409 0.04136 D2 0.00064 0.00007 0.02788 D3 0.00007 -0.00009 -0.02496 0.02782 D4 -0.00338 -0.03706 -0.00148 -0.00137 0.03854 ITU= 0 Eigenvalues --- 0.02409 0.05291 0.11711 0.16015 0.22068 Eigenvalues --- 0.23671 0.26224 0.32770 0.32923 0.95036 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.54951084D-04 EMin= 2.40889750D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02336714 RMS(Int)= 0.00050066 Iteration 2 RMS(Cart)= 0.00042486 RMS(Int)= 0.00016115 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00016115 Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26587 0.00031 0.00000 0.00028 0.00028 2.26615 R2 2.89668 -0.00015 0.00000 -0.00124 -0.00124 2.89544 R3 2.10205 0.00008 0.00000 0.00017 0.00017 2.10222 R4 2.26587 0.00031 0.00000 0.00028 0.00028 2.26615 R5 2.10205 0.00008 0.00000 0.00017 0.00017 2.10222 A1 2.14685 0.00075 0.00000 0.00108 0.00083 2.14768 A2 2.13044 -0.00012 0.00000 0.00081 0.00055 2.13099 A3 2.00271 -0.00030 0.00000 0.00123 0.00097 2.00368 A4 2.14686 0.00075 0.00000 0.00108 0.00083 2.14768 A5 2.00271 -0.00031 0.00000 0.00123 0.00097 2.00368 A6 2.13044 -0.00012 0.00000 0.00080 0.00055 2.13099 D1 1.00531 -0.00495 0.00000 0.00000 0.00000 1.00531 D2 -2.22032 -0.00062 0.00000 0.04115 0.04116 -2.17916 D3 -2.22036 -0.00062 0.00000 0.04117 0.04118 -2.17918 D4 0.83720 0.00370 0.00000 0.08233 0.08233 0.91953 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.047315 0.001800 NO RMS Displacement 0.023407 0.001200 NO Predicted change in Energy=-1.287712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.105476 -0.438435 0.086651 2 6 0 0.005437 0.024571 1.187282 3 6 0 1.311542 -0.024564 1.986853 4 8 0 2.342208 0.438426 1.585068 5 1 0 -0.852608 0.487403 1.723085 6 1 0 1.224593 -0.487401 2.994703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199194 0.000000 3 C 2.406242 1.532200 0.000000 4 O 3.000883 2.406244 1.199194 0.000000 5 H 2.023190 1.112447 2.239470 3.198171 0.000000 6 H 3.198163 2.239470 1.112447 2.023188 2.623359 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 29.9060191 5.6420754 4.9709211 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7717705849 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.42D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.004741 -0.021167 0.007906 Rot= 0.999992 0.002102 -0.000000 -0.003437 Ang= 0.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890607002 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000413354 0.001153545 -0.000510567 2 6 -0.000492588 -0.002160421 0.000509118 3 6 -0.000229140 0.002159720 0.000669485 4 8 0.000266815 -0.001153410 -0.000599858 5 1 0.000011367 0.000037215 -0.000040100 6 1 0.000030193 -0.000036649 -0.000028078 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160421 RMS 0.000877627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001912351 RMS 0.000572192 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 17 out of 101 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= -1.31D-04 DEPred=-1.29D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 4.9949D-01 3.0259D-01 Trust test= 1.02D+00 RLast= 1.01D-01 DXMaxT set to 3.03D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98801 R2 0.04566 0.25921 R3 0.01245 -0.01060 0.32680 R4 -0.04969 0.04567 0.01243 0.98797 R5 0.01244 -0.01060 -0.00243 0.01244 0.32680 A1 0.02665 -0.01500 -0.00314 0.02645 -0.00317 A2 0.01149 -0.01421 -0.00430 0.01152 -0.00430 A3 -0.02033 0.01057 0.00383 -0.02034 0.00382 A4 0.02661 -0.01485 -0.00323 0.02658 -0.00325 A5 -0.02015 0.01030 0.00383 -0.02018 0.00384 A6 0.01161 -0.01440 -0.00431 0.01159 -0.00432 D1 -0.00106 -0.00136 -0.00046 -0.00106 -0.00046 D2 0.00060 -0.00101 0.00003 0.00020 0.00012 D3 -0.00049 0.00108 -0.00018 -0.00009 -0.00027 D4 0.00117 0.00144 0.00031 0.00117 0.00031 A1 A2 A3 A4 A5 A1 0.24457 A2 -0.01481 0.16842 A3 0.00172 0.00760 0.14729 A4 -0.00503 -0.01395 0.00272 0.24573 A5 0.00259 0.00791 -0.01260 0.00279 0.14786 A6 -0.01410 0.00882 0.00794 -0.01365 0.00814 D1 -0.00609 0.00433 0.00725 -0.00604 0.00731 D2 0.00335 0.00019 -0.00141 -0.00108 0.00193 D3 -0.00255 0.00053 0.00215 0.00190 -0.00117 D4 0.00689 -0.00361 -0.00651 0.00686 -0.00655 A6 D1 D2 D3 D4 A6 0.16911 D1 0.00437 0.04197 D2 0.00065 0.00030 0.02788 D3 0.00008 0.00015 -0.02496 0.02782 D4 -0.00364 -0.03719 -0.00170 -0.00161 0.03821 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02337 0.05270 0.11752 0.16015 0.22065 Eigenvalues --- 0.23745 0.26300 0.32773 0.32923 0.95056 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.08745675D-07 EMin= 2.33652552D-02 Quartic linear search produced a step of 0.03214. Iteration 1 RMS(Cart)= 0.00109564 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000539 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26615 -0.00002 0.00001 0.00002 0.00003 2.26618 R2 2.89544 0.00005 -0.00004 0.00009 0.00005 2.89549 R3 2.10222 -0.00001 0.00001 -0.00007 -0.00007 2.10216 R4 2.26615 -0.00002 0.00001 0.00002 0.00003 2.26618 R5 2.10222 -0.00001 0.00001 -0.00007 -0.00007 2.10216 A1 2.14768 -0.00007 0.00003 -0.00053 -0.00051 2.14717 A2 2.13099 0.00004 0.00002 -0.00001 -0.00000 2.13099 A3 2.00368 0.00008 0.00003 0.00055 0.00057 2.00426 A4 2.14768 -0.00007 0.00003 -0.00053 -0.00051 2.14717 A5 2.00368 0.00008 0.00003 0.00055 0.00057 2.00426 A6 2.13099 0.00004 0.00002 -0.00001 -0.00000 2.13099 D1 1.00531 -0.00191 0.00000 0.00000 0.00000 1.00531 D2 -2.17916 -0.00061 0.00132 0.00023 0.00155 -2.17761 D3 -2.17918 -0.00061 0.00132 0.00020 0.00153 -2.17766 D4 0.91953 0.00070 0.00265 0.00043 0.00308 0.92261 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002004 0.001800 NO RMS Displacement 0.001096 0.001200 YES Predicted change in Energy=-2.258512D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.105054 -0.438878 0.087046 2 6 0 0.005203 0.024438 1.187632 3 6 0 1.311336 -0.024424 1.987222 4 8 0 2.341668 0.438865 1.584871 5 1 0 -0.852860 0.488460 1.722303 6 1 0 1.225404 -0.488462 2.994568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199211 0.000000 3 C 2.405952 1.532226 0.000000 4 O 3.000060 2.405955 1.199211 0.000000 5 H 2.023174 1.112413 2.239861 3.197868 0.000000 6 H 3.197853 2.239861 1.112413 2.023173 2.625303 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 29.8897288 5.6442110 4.9727261 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7764082740 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.42D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000190 -0.000759 0.000313 Rot= 1.000000 0.000076 0.000000 -0.000122 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890607280 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000383774 0.001115244 -0.000482440 2 6 -0.000447828 -0.002035203 0.000455190 3 6 -0.000200532 0.002033318 0.000603379 4 8 0.000255139 -0.001114532 -0.000560210 5 1 0.000002150 -0.000002741 -0.000010041 6 1 0.000007297 0.000003915 -0.000005879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035203 RMS 0.000827768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001813848 RMS 0.000541588 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.78D-07 DEPred=-2.26D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.93D-03 DXMaxT set to 3.03D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98779 R2 0.04725 0.25443 R3 0.01196 -0.00943 0.32655 R4 -0.04991 0.04725 0.01194 0.98775 R5 0.01195 -0.00943 -0.00268 0.01195 0.32654 A1 0.02301 -0.00586 -0.00518 0.02283 -0.00523 A2 0.01203 -0.01551 -0.00402 0.01206 -0.00402 A3 -0.01791 0.00554 0.00482 -0.01794 0.00481 A4 0.02296 -0.00573 -0.00527 0.02295 -0.00529 A5 -0.01773 0.00530 0.00481 -0.01777 0.00482 A6 0.01215 -0.01567 -0.00403 0.01212 -0.00404 D1 -0.00681 0.00779 -0.00182 -0.00679 -0.00181 D2 0.00054 -0.00091 0.00001 0.00015 0.00010 D3 -0.00055 0.00108 -0.00016 -0.00015 -0.00025 D4 0.00680 -0.00763 0.00167 0.00679 0.00166 A1 A2 A3 A4 A5 A1 0.22819 A2 -0.01254 0.16811 A3 0.00995 0.00650 0.14373 A4 -0.02134 -0.01169 0.01090 0.22948 A5 0.01075 0.00682 -0.01610 0.01089 0.14442 A6 -0.01187 0.00851 0.00687 -0.01143 0.00708 D1 -0.01851 0.00585 0.01050 -0.01831 0.01039 D2 0.00322 0.00021 -0.00136 -0.00122 0.00198 D3 -0.00242 0.00051 0.00199 0.00203 -0.00133 D4 0.01930 -0.00514 -0.00987 0.01912 -0.00974 A6 D1 D2 D3 D4 A6 0.16881 D1 0.00582 0.04790 D2 0.00067 0.00030 0.02788 D3 0.00006 0.00071 -0.02495 0.02784 D4 -0.00510 -0.04256 -0.00170 -0.00215 0.04304 ITU= 0 1 0 Eigenvalues --- 0.02243 0.05269 0.11034 0.16015 0.21688 Eigenvalues --- 0.22066 0.25166 0.32704 0.32923 0.94926 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.41497656D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22248 -0.22248 Iteration 1 RMS(Cart)= 0.00038269 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26618 -0.00002 0.00001 -0.00001 -0.00001 2.26617 R2 2.89549 0.00004 0.00001 0.00015 0.00016 2.89565 R3 2.10216 -0.00001 -0.00001 -0.00003 -0.00004 2.10211 R4 2.26618 -0.00002 0.00001 -0.00001 -0.00001 2.26617 R5 2.10216 -0.00001 -0.00001 -0.00003 -0.00004 2.10211 A1 2.14717 -0.00004 -0.00011 -0.00024 -0.00036 2.14681 A2 2.13099 0.00003 -0.00000 0.00004 0.00004 2.13103 A3 2.00426 0.00005 0.00013 0.00020 0.00032 2.00458 A4 2.14717 -0.00004 -0.00011 -0.00024 -0.00035 2.14682 A5 2.00426 0.00005 0.00013 0.00019 0.00032 2.00458 A6 2.13099 0.00003 -0.00000 0.00004 0.00004 2.13103 D1 1.00531 -0.00181 0.00000 0.00000 0.00000 1.00531 D2 -2.17761 -0.00061 0.00035 -0.00007 0.00028 -2.17733 D3 -2.17766 -0.00060 0.00034 -0.00004 0.00030 -2.17736 D4 0.92261 0.00061 0.00068 -0.00010 0.00058 0.92319 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000649 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-3.465925D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1992 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5322 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1124 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1992 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1124 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.0236 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.0969 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.8355 -DE/DX = 0.0 ! ! A4 A(2,3,4) 123.0239 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.8354 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.0967 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 57.6 -DE/DX = -0.0018 ! ! D2 D(1,2,3,6) -124.768 -DE/DX = -0.0006 ! ! D3 D(5,2,3,4) -124.7706 -DE/DX = -0.0006 ! ! D4 D(5,2,3,6) 52.8614 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01043581 RMS(Int)= 0.00811954 Iteration 2 RMS(Cart)= 0.00013000 RMS(Int)= 0.00811862 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811862 Iteration 1 RMS(Cart)= 0.00262772 RMS(Int)= 0.00203558 Iteration 2 RMS(Cart)= 0.00065974 RMS(Int)= 0.00221868 Iteration 3 RMS(Cart)= 0.00016557 RMS(Int)= 0.00231564 Iteration 4 RMS(Cart)= 0.00004155 RMS(Int)= 0.00234262 Iteration 5 RMS(Cart)= 0.00001043 RMS(Int)= 0.00234955 Iteration 6 RMS(Cart)= 0.00000262 RMS(Int)= 0.00235130 Iteration 7 RMS(Cart)= 0.00000066 RMS(Int)= 0.00235174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.113658 -0.450645 0.091674 2 6 0 0.008866 0.032999 1.182178 3 6 0 1.314529 -0.032991 1.981476 4 8 0 2.341458 0.450636 1.594639 5 1 0 -0.847137 0.492920 1.723608 6 1 0 1.221639 -0.492919 2.990067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199217 0.000000 3 C 2.405308 1.532315 0.000000 4 O 3.016423 2.405313 1.199217 0.000000 5 H 2.022750 1.112392 2.239616 3.191483 0.000000 6 H 3.191471 2.239614 1.112392 2.022748 2.618326 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 30.2833030 5.5960547 4.9615571 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7269924150 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.45D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001718 -0.007904 0.002827 Rot= 0.999999 0.000785 -0.000000 -0.001284 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890327738 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000425957 0.002464417 -0.001501251 2 6 -0.000834847 -0.007336041 0.001952521 3 6 -0.001359286 0.007335342 0.001631660 4 8 0.001143129 -0.002464222 -0.001061973 5 1 0.000423014 0.001487656 -0.000443107 6 1 0.000202033 -0.001487151 -0.000577851 ------------------------------------------------------------------- Cartesian Forces: Max 0.007336041 RMS 0.002777231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004865902 RMS 0.001626775 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98779 R2 0.04725 0.25443 R3 0.01196 -0.00943 0.32655 R4 -0.04991 0.04725 0.01194 0.98775 R5 0.01195 -0.00943 -0.00268 0.01195 0.32654 A1 0.02301 -0.00586 -0.00518 0.02283 -0.00523 A2 0.01203 -0.01551 -0.00402 0.01206 -0.00402 A3 -0.01791 0.00554 0.00482 -0.01794 0.00481 A4 0.02296 -0.00573 -0.00527 0.02295 -0.00529 A5 -0.01773 0.00530 0.00481 -0.01777 0.00482 A6 0.01215 -0.01567 -0.00403 0.01212 -0.00404 D1 -0.00681 0.00779 -0.00182 -0.00679 -0.00181 D2 0.00054 -0.00091 0.00001 0.00015 0.00010 D3 -0.00055 0.00108 -0.00016 -0.00015 -0.00025 D4 0.00680 -0.00763 0.00167 0.00679 0.00166 A1 A2 A3 A4 A5 A1 0.22819 A2 -0.01254 0.16811 A3 0.00995 0.00650 0.14373 A4 -0.02134 -0.01169 0.01090 0.22948 A5 0.01075 0.00682 -0.01610 0.01089 0.14442 A6 -0.01187 0.00851 0.00687 -0.01143 0.00708 D1 -0.01851 0.00585 0.01050 -0.01831 0.01039 D2 0.00322 0.00021 -0.00136 -0.00122 0.00198 D3 -0.00242 0.00051 0.00199 0.00203 -0.00133 D4 0.01930 -0.00514 -0.00987 0.01912 -0.00974 A6 D1 D2 D3 D4 A6 0.16881 D1 0.00582 0.04790 D2 0.00067 0.00030 0.02788 D3 0.00006 0.00071 -0.02495 0.02784 D4 -0.00510 -0.04256 -0.00170 -0.00215 0.04304 ITU= 0 Eigenvalues --- 0.02250 0.05291 0.11035 0.16015 0.21697 Eigenvalues --- 0.22068 0.25166 0.32704 0.32923 0.94927 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.37967154D-04 EMin= 2.25042321D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02398915 RMS(Int)= 0.00050325 Iteration 2 RMS(Cart)= 0.00042122 RMS(Int)= 0.00015351 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00015351 Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26619 0.00033 0.00000 -0.00001 -0.00001 2.26618 R2 2.89565 -0.00016 0.00000 0.00157 0.00157 2.89723 R3 2.10212 0.00007 0.00000 -0.00033 -0.00033 2.10179 R4 2.26619 0.00033 0.00000 -0.00001 -0.00001 2.26618 R5 2.10212 0.00007 0.00000 -0.00032 -0.00032 2.10179 A1 2.14603 0.00081 0.00000 -0.00328 -0.00353 2.14250 A2 2.13025 -0.00013 0.00000 0.00160 0.00135 2.13160 A3 2.00381 -0.00036 0.00000 0.00471 0.00446 2.00827 A4 2.14604 0.00081 0.00000 -0.00325 -0.00349 2.14255 A5 2.00381 -0.00036 0.00000 0.00465 0.00441 2.00822 A6 2.13025 -0.00013 0.00000 0.00158 0.00134 2.13159 D1 1.06814 -0.00487 0.00000 0.00000 0.00000 1.06814 D2 -2.15637 -0.00060 0.00000 0.04002 0.04002 -2.11635 D3 -2.15639 -0.00060 0.00000 0.04055 0.04055 -2.11584 D4 0.90228 0.00367 0.00000 0.08057 0.08057 0.98285 Item Value Threshold Converged? Maximum Force 0.002050 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.047839 0.001800 NO RMS Displacement 0.024025 0.001200 NO Predicted change in Energy=-1.203361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.110688 -0.463770 0.099924 2 6 0 0.004383 0.026604 1.188228 3 6 0 1.311211 -0.026745 1.988162 4 8 0 2.332714 0.463836 1.595765 5 1 0 -0.846847 0.518236 1.708552 6 1 0 1.234922 -0.518161 2.983011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199213 0.000000 3 C 2.403795 1.533147 0.000000 4 O 3.011346 2.403826 1.199213 0.000000 5 H 2.023351 1.112220 2.243302 3.182026 0.000000 6 H 3.182108 2.243266 1.112221 2.023343 2.651816 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 30.1627293 5.6047733 4.9773650 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7527990585 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.48D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.004959 -0.019966 0.008200 Rot= 0.999993 0.001964 -0.000005 -0.003266 Ang= 0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890456808 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000097020 0.001124498 -0.000836227 2 6 0.000183219 -0.002642551 0.001027148 3 6 -0.001023155 0.002670644 0.000356231 4 8 0.000696408 -0.001137799 -0.000482715 5 1 0.000042179 0.000174149 -0.000015158 6 1 0.000004329 -0.000188942 -0.000049278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002670644 RMS 0.001065468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002027770 RMS 0.000658324 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 18 out of 101 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= -1.29D-04 DEPred=-1.20D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.90D-02 DXNew= 5.0890D-01 2.9711D-01 Trust test= 1.07D+00 RLast= 9.90D-02 DXMaxT set to 3.03D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98736 R2 0.04751 0.25462 R3 0.01186 -0.00934 0.32653 R4 -0.05033 0.04751 0.01184 0.98732 R5 0.01185 -0.00934 -0.00270 0.01185 0.32652 A1 0.02184 -0.00487 -0.00542 0.02166 -0.00547 A2 0.01207 -0.01549 -0.00401 0.01210 -0.00401 A3 -0.01760 0.00526 0.00489 -0.01762 0.00487 A4 0.02179 -0.00472 -0.00550 0.02178 -0.00553 A5 -0.01742 0.00500 0.00487 -0.01746 0.00488 A6 0.01219 -0.01565 -0.00402 0.01216 -0.00403 D1 -0.00305 0.00243 -0.00128 -0.00308 -0.00125 D2 0.00059 -0.00100 0.00001 0.00019 0.00010 D3 -0.00051 0.00103 -0.00015 -0.00011 -0.00024 D4 0.00312 -0.00240 0.00114 0.00316 0.00111 A1 A2 A3 A4 A5 A1 0.22520 A2 -0.01239 0.16811 A3 0.01075 0.00646 0.14352 A4 -0.02430 -0.01154 0.01169 0.22655 A5 0.01151 0.00678 -0.01630 0.01165 0.14424 A6 -0.01174 0.00852 0.00683 -0.01130 0.00704 D1 -0.01080 0.00511 0.00855 -0.01085 0.00870 D2 0.00327 0.00020 -0.00137 -0.00117 0.00197 D3 -0.00232 0.00050 0.00197 0.00213 -0.00135 D4 0.01175 -0.00442 -0.00796 0.01181 -0.00808 A6 D1 D2 D3 D4 A6 0.16881 D1 0.00516 0.04325 D2 0.00066 0.00053 0.02789 D3 0.00005 0.00052 -0.02495 0.02783 D4 -0.00445 -0.03787 -0.00192 -0.00196 0.03832 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02164 0.05270 0.10814 0.16015 0.21160 Eigenvalues --- 0.22066 0.25173 0.32703 0.32923 0.94815 Eigenvalues --- 1.037681000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.90047477D-06 EMin= 2.16375941D-02 Quartic linear search produced a step of 0.10137. Iteration 1 RMS(Cart)= 0.00236036 RMS(Int)= 0.00001780 Iteration 2 RMS(Cart)= 0.00000561 RMS(Int)= 0.00001696 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001696 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26618 0.00029 -0.00000 0.00022 0.00022 2.26640 R2 2.89723 -0.00041 0.00016 -0.00169 -0.00153 2.89570 R3 2.10179 0.00004 -0.00003 0.00017 0.00013 2.10192 R4 2.26618 0.00029 -0.00000 0.00022 0.00022 2.26640 R5 2.10179 0.00004 -0.00003 0.00017 0.00014 2.10193 A1 2.14250 0.00047 -0.00036 0.00241 0.00203 2.14453 A2 2.13160 -0.00016 0.00014 -0.00050 -0.00039 2.13121 A3 2.00827 -0.00025 0.00045 -0.00193 -0.00151 2.00677 A4 2.14255 0.00045 -0.00035 0.00232 0.00194 2.14449 A5 2.00822 -0.00023 0.00045 -0.00183 -0.00141 2.00681 A6 2.13159 -0.00016 0.00014 -0.00049 -0.00038 2.13121 D1 1.06814 -0.00203 0.00000 0.00000 0.00000 1.06814 D2 -2.11635 -0.00054 0.00406 -0.00003 0.00403 -2.11233 D3 -2.11584 -0.00058 0.00411 -0.00054 0.00357 -2.11227 D4 0.98285 0.00091 0.00817 -0.00057 0.00760 0.99045 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.003379 0.001800 NO RMS Displacement 0.002362 0.001200 NO Predicted change in Energy=-3.028999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.112031 -0.465371 0.100369 2 6 0 0.004694 0.025454 1.188420 3 6 0 1.310860 -0.025477 1.988041 4 8 0 2.332938 0.465380 1.597142 5 1 0 -0.845282 0.519964 1.708220 6 1 0 1.234517 -0.519950 2.981452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199329 0.000000 3 C 2.404461 1.532337 0.000000 4 O 3.014051 2.404435 1.199327 0.000000 5 H 2.023296 1.112290 2.241596 3.180629 0.000000 6 H 3.180694 2.241627 1.112294 2.023294 2.651057 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 30.2211306 5.5977331 4.9735356 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7426938387 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.47D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000484 -0.001992 0.000811 Rot= 1.000000 0.000214 0.000005 -0.000304 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890460462 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000251114 0.001007212 -0.000572267 2 6 -0.000130672 -0.001974280 0.000623826 3 6 -0.000497782 0.001973430 0.000398813 4 8 0.000401527 -0.001006590 -0.000483935 5 1 -0.000022568 0.000022785 0.000011279 6 1 -0.000001619 -0.000022558 0.000022284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974280 RMS 0.000796559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001691044 RMS 0.000510347 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.65D-06 DEPred=-3.03D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 5.0890D-01 3.0234D-02 Trust test= 1.21D+00 RLast= 1.01D-02 DXMaxT set to 3.03D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98275 R2 0.05524 0.24222 R3 0.01039 -0.00725 0.32632 R4 -0.05514 0.05545 0.01039 0.98234 R5 0.01047 -0.00736 -0.00292 0.01048 0.32631 A1 0.01275 0.00987 -0.00799 0.01229 -0.00789 A2 0.01385 -0.01865 -0.00331 0.01399 -0.00337 A3 -0.01538 0.00092 0.00603 -0.01519 0.00590 A4 0.01270 0.00988 -0.00796 0.01244 -0.00786 A5 -0.01503 0.00056 0.00593 -0.01488 0.00585 A6 0.01404 -0.01890 -0.00333 0.01412 -0.00340 D1 0.00002 -0.00429 0.00079 0.00044 0.00060 D2 0.00048 -0.00079 -0.00005 0.00007 0.00005 D3 -0.00038 0.00073 -0.00006 0.00004 -0.00015 D4 0.00008 0.00424 -0.00090 -0.00033 -0.00071 A1 A2 A3 A4 A5 A1 0.20773 A2 -0.00873 0.16749 A3 0.01564 0.00583 0.14320 A4 -0.04165 -0.00782 0.01678 0.20936 A5 0.01659 0.00601 -0.01693 0.01686 0.14336 A6 -0.00797 0.00785 0.00610 -0.00749 0.00619 D1 -0.00340 0.00448 0.00893 -0.00297 0.00840 D2 0.00304 0.00022 -0.00137 -0.00142 0.00199 D3 -0.00200 0.00048 0.00200 0.00248 -0.00135 D4 0.00444 -0.00378 -0.00830 0.00404 -0.00777 A6 D1 D2 D3 D4 A6 0.16810 D1 0.00433 0.04584 D2 0.00069 0.00048 0.02789 D3 0.00002 0.00068 -0.02496 0.02784 D4 -0.00362 -0.04036 -0.00187 -0.00212 0.04070 ITU= 1 1 0 Eigenvalues --- 0.02410 0.05270 0.09975 0.16016 0.17452 Eigenvalues --- 0.22071 0.24733 0.32669 0.32923 0.93926 Eigenvalues --- 1.037691000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.46831816D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08028 -0.08028 Iteration 1 RMS(Cart)= 0.00077670 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26640 0.00008 0.00002 0.00007 0.00009 2.26649 R2 2.89570 -0.00015 -0.00012 -0.00064 -0.00077 2.89493 R3 2.10192 0.00003 0.00001 0.00014 0.00015 2.10207 R4 2.26640 0.00009 0.00002 0.00008 0.00010 2.26650 R5 2.10193 0.00003 0.00001 0.00013 0.00014 2.10207 A1 2.14453 0.00015 0.00016 0.00082 0.00099 2.14552 A2 2.13121 -0.00005 -0.00003 -0.00026 -0.00029 2.13092 A3 2.00677 -0.00005 -0.00012 -0.00057 -0.00069 2.00608 A4 2.14449 0.00015 0.00016 0.00086 0.00101 2.14550 A5 2.00681 -0.00006 -0.00011 -0.00060 -0.00072 2.00609 A6 2.13121 -0.00005 -0.00003 -0.00026 -0.00029 2.13091 D1 1.06814 -0.00169 0.00000 0.00000 0.00000 1.06814 D2 -2.11233 -0.00056 0.00032 -0.00030 0.00002 -2.11230 D3 -2.11227 -0.00056 0.00029 -0.00025 0.00003 -2.11224 D4 0.99045 0.00058 0.00061 -0.00055 0.00006 0.99050 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.001291 0.001800 YES RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-2.711166D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1993 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.5323 -DE/DX = -0.0001 ! ! R3 R(2,5) 1.1123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1993 -DE/DX = 0.0001 ! ! R5 R(3,6) 1.1123 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.8725 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 122.1094 -DE/DX = -0.0001 ! ! A3 A(3,2,5) 114.9793 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 122.8704 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 114.9817 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 122.1091 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 61.2 -DE/DX = -0.0017 ! ! D2 D(1,2,3,6) -121.0274 -DE/DX = -0.0006 ! ! D3 D(5,2,3,4) -121.0242 -DE/DX = -0.0006 ! ! D4 D(5,2,3,6) 56.7484 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01058791 RMS(Int)= 0.00811905 Iteration 2 RMS(Cart)= 0.00013041 RMS(Int)= 0.00811809 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811809 Iteration 1 RMS(Cart)= 0.00266500 RMS(Int)= 0.00203508 Iteration 2 RMS(Cart)= 0.00066895 RMS(Int)= 0.00221811 Iteration 3 RMS(Cart)= 0.00016784 RMS(Int)= 0.00231501 Iteration 4 RMS(Cart)= 0.00004211 RMS(Int)= 0.00234198 Iteration 5 RMS(Cart)= 0.00001056 RMS(Int)= 0.00234890 Iteration 6 RMS(Cart)= 0.00000265 RMS(Int)= 0.00235064 Iteration 7 RMS(Cart)= 0.00000066 RMS(Int)= 0.00235108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.121992 -0.477241 0.105077 2 6 0 0.008996 0.033457 1.182370 3 6 0 1.314298 -0.033479 1.981449 4 8 0 2.333291 0.477248 1.608157 5 1 0 -0.838598 0.523706 1.710204 6 1 0 1.229701 -0.523691 2.976385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199388 0.000000 3 C 2.404293 1.531934 0.000000 4 O 3.032938 2.404287 1.199389 0.000000 5 H 2.022832 1.112370 2.240310 3.173870 0.000000 6 H 3.173900 2.240318 1.112368 2.022829 2.641613 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 30.6895578 5.5436474 4.9583487 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6838495476 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.49D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001791 -0.007661 0.002959 Rot= 0.999999 0.000762 -0.000000 -0.001243 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890193469 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000401518 0.002325716 -0.001537851 2 6 -0.000812736 -0.007097905 0.002035759 3 6 -0.001443685 0.007102047 0.001651042 4 8 0.001186377 -0.002328083 -0.001057072 5 1 0.000453225 0.001465423 -0.000473081 6 1 0.000215302 -0.001467198 -0.000618798 ------------------------------------------------------------------- Cartesian Forces: Max 0.007102047 RMS 0.002702601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004715094 RMS 0.001591983 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98275 R2 0.05524 0.24222 R3 0.01039 -0.00725 0.32632 R4 -0.05514 0.05545 0.01039 0.98234 R5 0.01047 -0.00736 -0.00292 0.01048 0.32631 A1 0.01275 0.00987 -0.00799 0.01229 -0.00789 A2 0.01385 -0.01865 -0.00331 0.01399 -0.00337 A3 -0.01538 0.00092 0.00603 -0.01519 0.00590 A4 0.01270 0.00988 -0.00796 0.01244 -0.00786 A5 -0.01503 0.00056 0.00593 -0.01488 0.00585 A6 0.01404 -0.01890 -0.00333 0.01412 -0.00340 D1 0.00002 -0.00429 0.00079 0.00044 0.00060 D2 0.00048 -0.00079 -0.00005 0.00007 0.00005 D3 -0.00038 0.00073 -0.00006 0.00004 -0.00015 D4 0.00008 0.00424 -0.00090 -0.00033 -0.00071 A1 A2 A3 A4 A5 A1 0.20773 A2 -0.00873 0.16749 A3 0.01564 0.00583 0.14320 A4 -0.04165 -0.00782 0.01678 0.20936 A5 0.01659 0.00601 -0.01693 0.01686 0.14336 A6 -0.00797 0.00785 0.00610 -0.00749 0.00619 D1 -0.00340 0.00448 0.00893 -0.00297 0.00840 D2 0.00304 0.00022 -0.00137 -0.00142 0.00199 D3 -0.00200 0.00048 0.00200 0.00248 -0.00135 D4 0.00444 -0.00378 -0.00830 0.00404 -0.00777 A6 D1 D2 D3 D4 A6 0.16810 D1 0.00433 0.04584 D2 0.00069 0.00048 0.02789 D3 0.00002 0.00068 -0.02496 0.02784 D4 -0.00362 -0.04036 -0.00187 -0.00212 0.04070 ITU= 0 Eigenvalues --- 0.02406 0.05291 0.09976 0.16016 0.17455 Eigenvalues --- 0.22073 0.24732 0.32670 0.32923 0.93926 Eigenvalues --- 1.037691000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.48031105D-04 EMin= 2.40585519D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02242777 RMS(Int)= 0.00046780 Iteration 2 RMS(Cart)= 0.00038780 RMS(Int)= 0.00015075 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00015075 Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26651 0.00035 0.00000 0.00046 0.00046 2.26697 R2 2.89494 -0.00019 0.00000 -0.00256 -0.00256 2.89238 R3 2.10207 0.00008 0.00000 0.00048 0.00048 2.10255 R4 2.26652 0.00035 0.00000 0.00049 0.00049 2.26701 R5 2.10207 0.00008 0.00000 0.00044 0.00044 2.10251 A1 2.14476 0.00086 0.00000 0.00231 0.00207 2.14683 A2 2.13017 -0.00015 0.00000 0.00003 -0.00021 2.12995 A3 2.00533 -0.00040 0.00000 0.00057 0.00033 2.00566 A4 2.14475 0.00086 0.00000 0.00247 0.00223 2.14698 A5 2.00535 -0.00040 0.00000 0.00038 0.00015 2.00550 A6 2.13016 -0.00015 0.00000 0.00002 -0.00022 2.12994 D1 1.13097 -0.00472 0.00000 0.00000 0.00000 1.13097 D2 -2.09134 -0.00055 0.00000 0.03952 0.03952 -2.05182 D3 -2.09128 -0.00055 0.00000 0.03999 0.04000 -2.05128 D4 0.96959 0.00361 0.00000 0.07951 0.07951 1.04911 Item Value Threshold Converged? Maximum Force 0.002045 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 0.044054 0.001800 NO RMS Displacement 0.022465 0.001200 NO Predicted change in Energy=-1.250427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.123016 -0.490538 0.112780 2 6 0 0.006113 0.025914 1.187821 3 6 0 1.310814 -0.026046 1.986399 4 8 0 2.326941 0.490595 1.612604 5 1 0 -0.834734 0.547019 1.697095 6 1 0 1.239578 -0.546943 2.966943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199629 0.000000 3 C 2.404594 1.530579 0.000000 4 O 3.035521 2.404707 1.199648 0.000000 5 H 2.023146 1.112624 2.239526 3.163307 0.000000 6 H 3.163241 2.239393 1.112599 2.023136 2.666840 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 30.7425333 5.5334558 4.9613883 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6796190407 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.49D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.005224 -0.019177 0.008688 Rot= 0.999993 0.001892 -0.000006 -0.003129 Ang= 0.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890326493 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000533321 0.000993004 -0.000396305 2 6 -0.000902314 -0.001848983 0.000288695 3 6 0.000140114 0.001901676 0.000993228 4 8 0.000073309 -0.001021791 -0.000669546 5 1 0.000124217 0.000073750 -0.000078403 6 1 0.000031353 -0.000097656 -0.000137669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901676 RMS 0.000813788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001753294 RMS 0.000547337 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 19 out of 101 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= -1.33D-04 DEPred=-1.25D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.75D-02 DXNew= 5.0890D-01 2.9241D-01 Trust test= 1.06D+00 RLast= 9.75D-02 DXMaxT set to 3.03D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98327 R2 0.05452 0.24305 R3 0.01064 -0.00754 0.32642 R4 -0.05454 0.05465 0.01067 0.98302 R5 0.01069 -0.00762 -0.00283 0.01072 0.32638 A1 0.01401 0.00819 -0.00741 0.01373 -0.00739 A2 0.01359 -0.01822 -0.00346 0.01368 -0.00349 A3 -0.01571 0.00156 0.00582 -0.01560 0.00573 A4 0.01401 0.00812 -0.00736 0.01395 -0.00734 A5 -0.01545 0.00129 0.00569 -0.01539 0.00565 A6 0.01375 -0.01845 -0.00349 0.01378 -0.00353 D1 -0.00175 -0.00060 -0.00041 -0.00185 -0.00038 D2 0.00038 -0.00067 -0.00009 -0.00004 0.00001 D3 -0.00040 0.00078 -0.00007 0.00002 -0.00016 D4 0.00174 0.00072 0.00025 0.00182 0.00022 A1 A2 A3 A4 A5 A1 0.21074 A2 -0.00938 0.16759 A3 0.01479 0.00591 0.14318 A4 -0.03851 -0.00851 0.01587 0.21266 A5 0.01552 0.00616 -0.01683 0.01574 0.14358 A6 -0.00869 0.00797 0.00623 -0.00824 0.00639 D1 -0.00814 0.00488 0.00866 -0.00802 0.00881 D2 0.00280 0.00028 -0.00129 -0.00166 0.00208 D3 -0.00205 0.00048 0.00200 0.00243 -0.00135 D4 0.00889 -0.00412 -0.00796 0.00879 -0.00808 A6 D1 D2 D3 D4 A6 0.16825 D1 0.00499 0.04347 D2 0.00075 0.00092 0.02791 D3 0.00003 0.00062 -0.02495 0.02784 D4 -0.00422 -0.03760 -0.00229 -0.00206 0.03758 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02111 0.05272 0.10250 0.16016 0.18020 Eigenvalues --- 0.22071 0.24723 0.32674 0.32923 0.94042 Eigenvalues --- 1.037691000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.55517210D-06 EMin= 2.11067263D-02 Quartic linear search produced a step of 0.08456. Iteration 1 RMS(Cart)= 0.00384500 RMS(Int)= 0.00001824 Iteration 2 RMS(Cart)= 0.00000924 RMS(Int)= 0.00001509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001509 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26697 -0.00013 0.00004 -0.00016 -0.00012 2.26685 R2 2.89238 0.00028 -0.00022 0.00163 0.00142 2.89379 R3 2.10255 -0.00010 0.00004 -0.00046 -0.00042 2.10213 R4 2.26701 -0.00017 0.00004 -0.00020 -0.00016 2.26685 R5 2.10251 -0.00008 0.00004 -0.00040 -0.00036 2.10214 A1 2.14683 -0.00023 0.00018 -0.00255 -0.00240 2.14444 A2 2.12995 0.00016 -0.00002 0.00079 0.00075 2.13070 A3 2.00566 0.00011 0.00003 0.00180 0.00180 2.00746 A4 2.14698 -0.00027 0.00019 -0.00272 -0.00255 2.14443 A5 2.00550 0.00015 0.00001 0.00200 0.00199 2.00748 A6 2.12994 0.00017 -0.00002 0.00080 0.00076 2.13070 D1 1.13097 -0.00175 0.00000 0.00000 0.00000 1.13097 D2 -2.05182 -0.00048 0.00334 0.00213 0.00547 -2.04636 D3 -2.05128 -0.00052 0.00338 0.00124 0.00462 -2.04666 D4 1.04911 0.00076 0.00672 0.00336 0.01009 1.05920 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000168 0.000300 YES Maximum Displacement 0.006885 0.001800 NO RMS Displacement 0.003845 0.001200 NO Predicted change in Energy=-2.557845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.121254 -0.491895 0.114220 2 6 0 0.004990 0.025822 1.188924 3 6 0 1.310266 -0.025736 1.988026 4 8 0 2.324860 0.491846 1.611649 5 1 0 -0.835638 0.550549 1.694339 6 1 0 1.242472 -0.550587 2.966485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199566 0.000000 3 C 2.403685 1.531329 0.000000 4 O 3.032081 2.403679 1.199563 0.000000 5 H 2.023317 1.112402 2.241264 3.162125 0.000000 6 H 3.162057 2.241279 1.112406 2.023316 2.673836 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 30.6639466 5.5416057 4.9684282 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6962000138 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.50D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000621 -0.002482 0.001044 Rot= 1.000000 0.000275 0.000009 -0.000368 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890329355 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000344316 0.000859526 -0.000442139 2 6 -0.000436567 -0.001559208 0.000426158 3 6 -0.000169774 0.001540651 0.000558546 4 8 0.000241411 -0.000850184 -0.000500989 5 1 0.000015943 -0.000003831 -0.000020203 6 1 0.000004672 0.000013045 -0.000021372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001559208 RMS 0.000649956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001458734 RMS 0.000435950 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.86D-06 DEPred=-2.56D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 5.0890D-01 3.9796D-02 Trust test= 1.12D+00 RLast= 1.33D-02 DXMaxT set to 3.03D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98305 R2 0.05576 0.23882 R3 0.01017 -0.00602 0.32587 R4 -0.05461 0.05590 0.01017 0.98323 R5 0.01016 -0.00610 -0.00336 0.01012 0.32589 A1 0.01250 0.01266 -0.00900 0.01204 -0.00889 A2 0.01361 -0.01915 -0.00308 0.01346 -0.00302 A3 -0.01533 0.00036 0.00625 -0.01521 0.00616 A4 0.01258 0.01277 -0.00902 0.01245 -0.00896 A5 -0.01542 0.00053 0.00599 -0.01555 0.00603 A6 0.01361 -0.01907 -0.00321 0.01334 -0.00313 D1 -0.00156 0.00143 -0.00126 -0.00092 -0.00153 D2 0.00029 -0.00057 -0.00012 -0.00020 0.00001 D3 -0.00006 0.00033 0.00006 0.00055 -0.00011 D4 0.00180 -0.00167 0.00121 0.00128 0.00142 A1 A2 A3 A4 A5 A1 0.20626 A2 -0.00808 0.16781 A3 0.01605 0.00562 0.14284 A4 -0.04332 -0.00738 0.01719 0.20761 A5 0.01657 0.00632 -0.01707 0.01665 0.14369 A6 -0.00763 0.00837 0.00602 -0.00742 0.00668 D1 -0.01129 0.00401 0.00934 -0.01061 0.00818 D2 0.00278 0.00041 -0.00127 -0.00174 0.00218 D3 -0.00184 0.00004 0.00189 0.00283 -0.00170 D4 0.01224 -0.00356 -0.00873 0.01170 -0.00769 A6 D1 D2 D3 D4 A6 0.16883 D1 0.00363 0.04670 D2 0.00090 0.00053 0.02794 D3 -0.00048 0.00192 -0.02503 0.02808 D4 -0.00321 -0.03992 -0.00195 -0.00320 0.03910 ITU= 1 1 0 Eigenvalues --- 0.02041 0.05292 0.10008 0.16020 0.17094 Eigenvalues --- 0.22088 0.24665 0.32578 0.32924 0.94047 Eigenvalues --- 1.037761000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.15656260D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09515 -0.09515 Iteration 1 RMS(Cart)= 0.00050694 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26685 -0.00001 -0.00001 0.00001 -0.00001 2.26685 R2 2.89379 0.00006 0.00013 0.00018 0.00032 2.89411 R3 2.10213 -0.00002 -0.00004 -0.00007 -0.00011 2.10203 R4 2.26685 -0.00001 -0.00002 0.00002 0.00000 2.26685 R5 2.10214 -0.00003 -0.00003 -0.00008 -0.00012 2.10203 A1 2.14444 -0.00004 -0.00023 -0.00028 -0.00050 2.14393 A2 2.13070 0.00003 0.00007 0.00001 0.00008 2.13078 A3 2.00746 0.00005 0.00017 0.00027 0.00044 2.00791 A4 2.14443 -0.00004 -0.00024 -0.00023 -0.00047 2.14396 A5 2.00748 0.00004 0.00019 0.00021 0.00039 2.00788 A6 2.13070 0.00003 0.00007 0.00001 0.00008 2.13078 D1 1.13097 -0.00146 0.00000 0.00000 0.00000 1.13097 D2 -2.04636 -0.00049 0.00052 -0.00030 0.00022 -2.04614 D3 -2.04666 -0.00047 0.00044 0.00015 0.00059 -2.04607 D4 1.05920 0.00049 0.00096 -0.00015 0.00081 1.06001 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000869 0.001800 YES RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-5.610772D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1996 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5313 -DE/DX = 0.0001 ! ! R3 R(2,5) 1.1124 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1996 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1124 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.8671 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.0802 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.0192 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.8668 -DE/DX = 0.0 ! ! A5 A(2,3,6) 115.0202 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.0801 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 64.8 -DE/DX = -0.0015 ! ! D2 D(1,2,3,6) -117.2475 -DE/DX = -0.0005 ! ! D3 D(5,2,3,4) -117.265 -DE/DX = -0.0005 ! ! D4 D(5,2,3,6) 60.6875 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01073962 RMS(Int)= 0.00811831 Iteration 2 RMS(Cart)= 0.00013107 RMS(Int)= 0.00811732 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811732 Iteration 1 RMS(Cart)= 0.00270188 RMS(Int)= 0.00203437 Iteration 2 RMS(Cart)= 0.00067799 RMS(Int)= 0.00221731 Iteration 3 RMS(Cart)= 0.00017006 RMS(Int)= 0.00231414 Iteration 4 RMS(Cart)= 0.00004265 RMS(Int)= 0.00234107 Iteration 5 RMS(Cart)= 0.00001070 RMS(Int)= 0.00234798 Iteration 6 RMS(Cart)= 0.00000268 RMS(Int)= 0.00234972 Iteration 7 RMS(Cart)= 0.00000067 RMS(Int)= 0.00235016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.130599 -0.503635 0.119547 2 6 0 0.008978 0.033847 1.182849 3 6 0 1.313891 -0.033861 1.981666 4 8 0 2.324339 0.503638 1.622408 5 1 0 -0.829631 0.554664 1.695485 6 1 0 1.238718 -0.554652 2.961686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199574 0.000000 3 C 2.403066 1.531500 0.000000 4 O 3.049576 2.403084 1.199574 0.000000 5 H 2.022924 1.112345 2.241193 3.155229 0.000000 6 H 3.155215 2.241172 1.112345 2.022923 2.666817 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 31.1223373 5.4913170 4.9558253 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6433021531 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.52D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001962 -0.007619 0.003195 Rot= 0.999999 0.000743 -0.000004 -0.001254 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890080603 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000381928 0.002142232 -0.001530109 2 6 -0.000858638 -0.006752570 0.002057215 3 6 -0.001447312 0.006757755 0.001712119 4 8 0.001186711 -0.002144897 -0.001039321 5 1 0.000503629 0.001437820 -0.000516472 6 1 0.000233682 -0.001440340 -0.000683433 ------------------------------------------------------------------- Cartesian Forces: Max 0.006757755 RMS 0.002588534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004490388 RMS 0.001534642 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98305 R2 0.05576 0.23882 R3 0.01017 -0.00602 0.32587 R4 -0.05461 0.05590 0.01017 0.98323 R5 0.01016 -0.00610 -0.00336 0.01012 0.32589 A1 0.01250 0.01266 -0.00900 0.01204 -0.00889 A2 0.01361 -0.01915 -0.00308 0.01346 -0.00302 A3 -0.01533 0.00036 0.00625 -0.01521 0.00616 A4 0.01258 0.01277 -0.00902 0.01245 -0.00896 A5 -0.01542 0.00053 0.00599 -0.01555 0.00603 A6 0.01361 -0.01907 -0.00321 0.01334 -0.00313 D1 -0.00156 0.00143 -0.00126 -0.00092 -0.00153 D2 0.00029 -0.00057 -0.00012 -0.00020 0.00001 D3 -0.00006 0.00033 0.00006 0.00055 -0.00011 D4 0.00180 -0.00167 0.00121 0.00128 0.00142 A1 A2 A3 A4 A5 A1 0.20626 A2 -0.00808 0.16781 A3 0.01605 0.00562 0.14284 A4 -0.04332 -0.00738 0.01719 0.20761 A5 0.01657 0.00632 -0.01707 0.01665 0.14369 A6 -0.00763 0.00837 0.00602 -0.00742 0.00668 D1 -0.01129 0.00401 0.00934 -0.01061 0.00818 D2 0.00278 0.00041 -0.00127 -0.00174 0.00218 D3 -0.00184 0.00004 0.00189 0.00283 -0.00170 D4 0.01224 -0.00356 -0.00873 0.01170 -0.00769 A6 D1 D2 D3 D4 A6 0.16883 D1 0.00363 0.04670 D2 0.00090 0.00053 0.02794 D3 -0.00048 0.00192 -0.02503 0.02808 D4 -0.00321 -0.03992 -0.00195 -0.00320 0.03910 ITU= 0 Eigenvalues --- 0.02047 0.05312 0.10009 0.16020 0.17096 Eigenvalues --- 0.22089 0.24664 0.32578 0.32924 0.94047 Eigenvalues --- 1.037761000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.64492408D-04 EMin= 2.04741500D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02568693 RMS(Int)= 0.00059450 Iteration 2 RMS(Cart)= 0.00048532 RMS(Int)= 0.00018433 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00018433 Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26687 0.00035 0.00000 0.00033 0.00033 2.26720 R2 2.89411 -0.00017 0.00000 0.00006 0.00006 2.89418 R3 2.10203 0.00006 0.00000 -0.00037 -0.00037 2.10166 R4 2.26687 0.00035 0.00000 0.00037 0.00037 2.26723 R5 2.10203 0.00006 0.00000 -0.00041 -0.00041 2.10162 A1 2.14322 0.00086 0.00000 -0.00153 -0.00184 2.14138 A2 2.13007 -0.00015 0.00000 0.00099 0.00069 2.13076 A3 2.00720 -0.00043 0.00000 0.00367 0.00336 2.01057 A4 2.14325 0.00086 0.00000 -0.00133 -0.00161 2.14164 A5 2.00717 -0.00042 0.00000 0.00336 0.00308 2.01026 A6 2.13007 -0.00015 0.00000 0.00097 0.00069 2.13076 D1 1.19380 -0.00449 0.00000 0.00000 0.00000 1.19380 D2 -2.02518 -0.00047 0.00000 0.04309 0.04309 -1.98209 D3 -2.02511 -0.00048 0.00000 0.04500 0.04500 -1.98011 D4 1.03909 0.00354 0.00000 0.08809 0.08810 1.12719 Item Value Threshold Converged? Maximum Force 0.002047 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.049915 0.001800 NO RMS Displacement 0.025721 0.001200 NO Predicted change in Energy=-1.339564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.129186 -0.517208 0.129029 2 6 0 0.004235 0.026719 1.190038 3 6 0 1.309797 -0.027225 1.988909 4 8 0 2.315143 0.517461 1.625535 5 1 0 -0.827095 0.581078 1.678360 6 1 0 1.252801 -0.580826 2.951771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199749 0.000000 3 C 2.402063 1.531534 0.000000 4 O 3.047099 2.402245 1.199768 0.000000 5 H 2.023298 1.112152 2.243386 3.143325 0.000000 6 H 3.143534 2.243152 1.112127 2.023291 2.701401 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 31.0531294 5.4929030 4.9685900 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6588247697 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.54D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.006245 -0.020269 0.010212 Rot= 0.999992 0.001947 -0.000021 -0.003374 Ang= 0.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890220563 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000225091 0.000725101 -0.000420049 2 6 -0.000119853 -0.001540820 0.000385315 3 6 -0.000377683 0.001672289 0.000485444 4 8 0.000225989 -0.000792505 -0.000448625 5 1 0.000014308 0.000085173 0.000013748 6 1 0.000032149 -0.000149237 -0.000015833 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672289 RMS 0.000640152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001341017 RMS 0.000406093 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 20 out of 101 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= -1.40D-04 DEPred=-1.34D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 5.0890D-01 3.2410D-01 Trust test= 1.04D+00 RLast= 1.08D-01 DXMaxT set to 3.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98305 R2 0.05591 0.23872 R3 0.01012 -0.00598 0.32586 R4 -0.05455 0.05604 0.01012 0.98337 R5 0.01008 -0.00607 -0.00337 0.01003 0.32587 A1 0.01230 0.01308 -0.00915 0.01200 -0.00911 A2 0.01354 -0.01918 -0.00307 0.01336 -0.00299 A3 -0.01531 0.00019 0.00631 -0.01526 0.00625 A4 0.01246 0.01319 -0.00917 0.01251 -0.00919 A5 -0.01556 0.00040 0.00604 -0.01577 0.00611 A6 0.01349 -0.01908 -0.00321 0.01318 -0.00311 D1 -0.00144 -0.00001 -0.00073 -0.00146 -0.00073 D2 0.00020 -0.00059 -0.00011 -0.00032 0.00003 D3 0.00003 0.00027 0.00008 0.00063 -0.00009 D4 0.00167 -0.00032 0.00071 0.00177 0.00068 A1 A2 A3 A4 A5 A1 0.20533 A2 -0.00819 0.16786 A3 0.01630 0.00569 0.14279 A4 -0.04409 -0.00753 0.01736 0.20703 A5 0.01645 0.00645 -0.01695 0.01642 0.14400 A6 -0.00788 0.00844 0.00615 -0.00772 0.00688 D1 -0.00924 0.00467 0.00904 -0.00930 0.00936 D2 0.00262 0.00047 -0.00118 -0.00194 0.00234 D3 -0.00159 0.00002 0.00179 0.00308 -0.00177 D4 0.01028 -0.00417 -0.00843 0.01043 -0.00879 A6 D1 D2 D3 D4 A6 0.16892 D1 0.00483 0.04486 D2 0.00098 0.00138 0.02801 D3 -0.00048 0.00107 -0.02505 0.02805 D4 -0.00433 -0.03808 -0.00275 -0.00240 0.03726 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01958 0.05292 0.09924 0.16019 0.17032 Eigenvalues --- 0.22091 0.24679 0.32584 0.32924 0.94064 Eigenvalues --- 1.037761000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.10798478D-07 EMin= 1.95750552D-02 Quartic linear search produced a step of 0.07053. Iteration 1 RMS(Cart)= 0.00179240 RMS(Int)= 0.00001434 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00001403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001403 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26720 0.00002 0.00002 0.00000 0.00003 2.26723 R2 2.89418 -0.00012 0.00000 -0.00046 -0.00046 2.89372 R3 2.10166 0.00004 -0.00003 0.00012 0.00010 2.10176 R4 2.26723 -0.00003 0.00003 -0.00005 -0.00002 2.26721 R5 2.10162 0.00006 -0.00003 0.00019 0.00016 2.10178 A1 2.14138 0.00011 -0.00013 0.00034 0.00019 2.14157 A2 2.13076 -0.00001 0.00005 0.00002 0.00005 2.13081 A3 2.01057 -0.00008 0.00024 -0.00040 -0.00018 2.01038 A4 2.14164 0.00002 -0.00011 -0.00004 -0.00017 2.14147 A5 2.01026 0.00000 0.00022 0.00005 0.00024 2.01050 A6 2.13076 0.00001 0.00005 0.00003 0.00006 2.13082 D1 1.19380 -0.00134 0.00000 0.00000 0.00000 1.19380 D2 -1.98209 -0.00031 0.00304 0.00131 0.00435 -1.97774 D3 -1.98011 -0.00045 0.00317 -0.00136 0.00181 -1.97830 D4 1.12719 0.00058 0.00621 -0.00006 0.00616 1.13335 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.003709 0.001800 NO RMS Displacement 0.001793 0.001200 NO Predicted change in Energy=-7.454106D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.129090 -0.518354 0.129809 2 6 0 0.004151 0.026511 1.190376 3 6 0 1.309321 -0.026374 1.989492 4 8 0 2.314517 0.518285 1.625700 5 1 0 -0.826796 0.582721 1.677361 6 1 0 1.253593 -0.582789 2.950904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199764 0.000000 3 C 2.401976 1.531291 0.000000 4 O 3.046888 2.401903 1.199756 0.000000 5 H 2.023383 1.112204 2.243083 3.142398 0.000000 6 H 3.142378 2.243170 1.112213 2.023386 2.703395 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 31.0524698 5.4934609 4.9698871 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6637877393 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.54D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000274 -0.001743 0.000614 Rot= 1.000000 0.000260 0.000029 -0.000174 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890221289 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000260833 0.000657515 -0.000352189 2 6 -0.000267136 -0.001214187 0.000375482 3 6 -0.000189399 0.001173952 0.000346105 4 8 0.000213688 -0.000636583 -0.000375070 5 1 -0.000012432 0.000013368 -0.000004995 6 1 -0.000005553 0.000005933 0.000010667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214187 RMS 0.000496484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115126 RMS 0.000332734 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.26D-07 DEPred=-7.45D-07 R= 9.74D-01 Trust test= 9.74D-01 RLast= 7.78D-03 DXMaxT set to 3.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98360 R2 0.05505 0.23696 R3 0.01017 -0.00478 0.32533 R4 -0.05494 0.05596 0.01037 0.98350 R5 0.01050 -0.00513 -0.00399 0.01009 0.32538 A1 0.01370 0.01327 -0.00999 0.01154 -0.00925 A2 0.01334 -0.01890 -0.00308 0.01349 -0.00313 A3 -0.01664 0.00091 0.00673 -0.01462 0.00593 A4 0.01242 0.01380 -0.00941 0.01266 -0.00950 A5 -0.01534 -0.00055 0.00631 -0.01606 0.00659 A6 0.01363 -0.01969 -0.00303 0.01299 -0.00280 D1 -0.00381 -0.00215 0.00144 -0.00109 0.00045 D2 0.00120 -0.00123 -0.00039 -0.00082 0.00032 D3 -0.00115 0.00089 0.00046 0.00119 -0.00037 D4 0.00385 0.00181 -0.00136 0.00146 -0.00050 A1 A2 A3 A4 A5 A1 0.20705 A2 -0.00867 0.16793 A3 0.01398 0.00615 0.14540 A4 -0.04461 -0.00751 0.01770 0.20694 A5 0.01747 0.00637 -0.01774 0.01651 0.14397 A6 -0.00723 0.00839 0.00564 -0.00766 0.00686 D1 -0.01078 0.00546 0.01218 -0.00811 0.00729 D2 0.00444 0.00013 -0.00318 -0.00218 0.00292 D3 -0.00363 0.00043 0.00410 0.00338 -0.00248 D4 0.01159 -0.00490 -0.01127 0.00931 -0.00685 A6 D1 D2 D3 D4 A6 0.16890 D1 0.00349 0.04407 D2 0.00136 -0.00115 0.02954 D3 -0.00094 0.00382 -0.02682 0.03008 D4 -0.00307 -0.03707 -0.00045 -0.00489 0.03606 ITU= 0 1 0 Eigenvalues --- 0.01852 0.05617 0.09995 0.16080 0.16936 Eigenvalues --- 0.22421 0.24629 0.32460 0.32936 0.94052 Eigenvalues --- 1.038501000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.53179099D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99243 0.00757 Iteration 1 RMS(Cart)= 0.00009036 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26723 -0.00002 -0.00000 -0.00001 -0.00001 2.26721 R2 2.89372 -0.00001 0.00000 -0.00006 -0.00005 2.89367 R3 2.10176 0.00001 -0.00000 0.00004 0.00004 2.10180 R4 2.26721 0.00000 0.00000 0.00001 0.00001 2.26722 R5 2.10178 0.00001 -0.00000 0.00002 0.00002 2.10180 A1 2.14157 -0.00001 -0.00000 -0.00007 -0.00008 2.14150 A2 2.13081 0.00001 -0.00000 -0.00001 -0.00001 2.13080 A3 2.01038 0.00003 0.00000 0.00010 0.00010 2.01048 A4 2.14147 0.00002 0.00000 0.00004 0.00004 2.14151 A5 2.01050 -0.00000 -0.00000 -0.00002 -0.00003 2.01047 A6 2.13082 0.00000 -0.00000 -0.00002 -0.00002 2.13079 D1 1.19380 -0.00112 -0.00000 0.00000 0.00000 1.19381 D2 -1.97774 -0.00039 -0.00003 -0.00028 -0.00032 -1.97805 D3 -1.97830 -0.00035 -0.00001 0.00037 0.00036 -1.97793 D4 1.13335 0.00037 -0.00005 0.00009 0.00005 1.13339 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-9.273246D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1998 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5313 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1122 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1998 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1122 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.703 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.0866 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.1865 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.697 -DE/DX = 0.0 ! ! A5 A(2,3,6) 115.1932 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.0867 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 68.4 -DE/DX = -0.0011 ! ! D2 D(1,2,3,6) -113.316 -DE/DX = -0.0004 ! ! D3 D(5,2,3,4) -113.348 -DE/DX = -0.0004 ! ! D4 D(5,2,3,6) 64.936 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01089834 RMS(Int)= 0.00811724 Iteration 2 RMS(Cart)= 0.00013207 RMS(Int)= 0.00811620 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811620 Iteration 1 RMS(Cart)= 0.00274005 RMS(Int)= 0.00203334 Iteration 2 RMS(Cart)= 0.00068725 RMS(Int)= 0.00221612 Iteration 3 RMS(Cart)= 0.00017231 RMS(Int)= 0.00231284 Iteration 4 RMS(Cart)= 0.00004320 RMS(Int)= 0.00233973 Iteration 5 RMS(Cart)= 0.00001083 RMS(Int)= 0.00234662 Iteration 6 RMS(Cart)= 0.00000272 RMS(Int)= 0.00234836 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00234880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.139112 -0.530021 0.135345 2 6 0 0.008521 0.034157 1.183847 3 6 0 1.313208 -0.034189 1.982529 4 8 0 2.314124 0.530035 1.637174 5 1 0 -0.820447 0.586307 1.678809 6 1 0 1.249402 -0.586289 2.945938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199770 0.000000 3 C 2.401493 1.531265 0.000000 4 O 3.065547 2.401501 1.199772 0.000000 5 H 2.023039 1.112226 2.242709 3.135353 0.000000 6 H 3.135374 2.242700 1.112224 2.023036 2.695343 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 31.5622994 5.4408397 4.9553962 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6076587809 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.56D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002019 -0.007294 0.003281 Rot= 0.999999 0.000702 -0.000008 -0.001212 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890000443 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000330671 0.001901845 -0.001473415 2 6 -0.000832862 -0.006298209 0.002047005 3 6 -0.001448438 0.006306698 0.001683154 4 8 0.001158875 -0.001906393 -0.000967294 5 1 0.000542844 0.001407809 -0.000553941 6 1 0.000248910 -0.001411750 -0.000735508 ------------------------------------------------------------------- Cartesian Forces: Max 0.006306698 RMS 0.002429523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004153449 RMS 0.001449099 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98360 R2 0.05505 0.23696 R3 0.01017 -0.00478 0.32533 R4 -0.05494 0.05596 0.01037 0.98350 R5 0.01050 -0.00513 -0.00399 0.01009 0.32538 A1 0.01370 0.01327 -0.00999 0.01154 -0.00925 A2 0.01334 -0.01890 -0.00308 0.01349 -0.00313 A3 -0.01664 0.00091 0.00673 -0.01462 0.00593 A4 0.01242 0.01380 -0.00941 0.01266 -0.00950 A5 -0.01534 -0.00055 0.00631 -0.01606 0.00659 A6 0.01363 -0.01969 -0.00303 0.01299 -0.00280 D1 -0.00381 -0.00215 0.00144 -0.00109 0.00045 D2 0.00120 -0.00123 -0.00039 -0.00082 0.00032 D3 -0.00115 0.00089 0.00046 0.00119 -0.00037 D4 0.00385 0.00181 -0.00136 0.00146 -0.00050 A1 A2 A3 A4 A5 A1 0.20705 A2 -0.00867 0.16793 A3 0.01398 0.00615 0.14540 A4 -0.04461 -0.00751 0.01770 0.20694 A5 0.01747 0.00637 -0.01774 0.01651 0.14397 A6 -0.00723 0.00839 0.00564 -0.00766 0.00686 D1 -0.01078 0.00546 0.01218 -0.00811 0.00729 D2 0.00444 0.00013 -0.00318 -0.00218 0.00292 D3 -0.00363 0.00043 0.00410 0.00338 -0.00248 D4 0.01159 -0.00490 -0.01127 0.00931 -0.00685 A6 D1 D2 D3 D4 A6 0.16890 D1 0.00349 0.04407 D2 0.00136 -0.00115 0.02954 D3 -0.00094 0.00382 -0.02682 0.03008 D4 -0.00307 -0.03707 -0.00045 -0.00489 0.03606 ITU= 0 Eigenvalues --- 0.01854 0.05643 0.09996 0.16081 0.16937 Eigenvalues --- 0.22418 0.24628 0.32460 0.32936 0.94053 Eigenvalues --- 1.038501000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.91777044D-04 EMin= 1.85398092D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02837165 RMS(Int)= 0.00072993 Iteration 2 RMS(Cart)= 0.00059052 RMS(Int)= 0.00022796 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00022796 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26724 0.00035 0.00000 0.00021 0.00021 2.26745 R2 2.89367 -0.00018 0.00000 -0.00129 -0.00129 2.89238 R3 2.10180 0.00005 0.00000 0.00027 0.00027 2.10207 R4 2.26724 0.00035 0.00000 0.00039 0.00039 2.26763 R5 2.10180 0.00005 0.00000 0.00007 0.00007 2.10186 A1 2.14085 0.00087 0.00000 -0.00202 -0.00243 2.13842 A2 2.13015 -0.00016 0.00000 0.00097 0.00056 2.13072 A3 2.00985 -0.00046 0.00000 0.00442 0.00401 2.01386 A4 2.14086 0.00086 0.00000 -0.00094 -0.00125 2.13961 A5 2.00984 -0.00046 0.00000 0.00308 0.00277 2.01261 A6 2.13015 -0.00016 0.00000 0.00080 0.00049 2.13064 D1 1.25664 -0.00415 0.00000 0.00000 0.00000 1.25664 D2 -1.95710 -0.00036 0.00000 0.04530 0.04530 -1.91180 D3 -1.95698 -0.00037 0.00000 0.05203 0.05203 -1.90495 D4 1.11248 0.00342 0.00000 0.09732 0.09733 1.20980 Item Value Threshold Converged? Maximum Force 0.002042 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.054719 0.001800 NO RMS Displacement 0.028411 0.001200 NO Predicted change in Energy=-1.479864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.137382 -0.544194 0.146338 2 6 0 0.003150 0.026024 1.192674 3 6 0 1.308379 -0.027673 1.990280 4 8 0 2.303348 0.545009 1.640958 5 1 0 -0.816921 0.615263 1.659201 6 1 0 1.265122 -0.614429 2.934190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199882 0.000000 3 C 2.399405 1.530582 0.000000 4 O 3.062257 2.400253 1.199980 0.000000 5 H 2.023578 1.112370 2.244968 3.121113 0.000000 6 H 3.121549 2.244021 1.112259 2.023526 2.733614 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 31.4890902 5.4448875 4.9718938 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6397218137 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.57D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.007486 -0.021303 0.012025 Rot= 0.999991 0.001895 -0.000076 -0.003735 Ang= 0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890144246 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000060645 0.000208342 -0.000325617 2 6 -0.000201746 -0.000293545 -0.000077553 3 6 -0.000112141 0.000789333 0.000896600 4 8 0.000038779 -0.000470381 -0.000411122 5 1 0.000122592 -0.000183211 0.000040622 6 1 0.000091872 -0.000050539 -0.000122930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896600 RMS 0.000349098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679542 RMS 0.000255871 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 21 out of 101 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= -1.44D-04 DEPred=-1.48D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.4507D-01 3.5832D-01 Trust test= 9.72D-01 RLast= 1.19D-01 DXMaxT set to 3.58D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98329 R2 0.05504 0.23733 R3 0.01024 -0.00502 0.32548 R4 -0.05510 0.05563 0.01062 0.98369 R5 0.01051 -0.00526 -0.00391 0.01021 0.32543 A1 0.01322 0.01277 -0.00956 0.01172 -0.00906 A2 0.01353 -0.01883 -0.00317 0.01353 -0.00316 A3 -0.01619 0.00101 0.00658 -0.01446 0.00588 A4 0.01198 0.01293 -0.00874 0.01317 -0.00918 A5 -0.01525 0.00005 0.00590 -0.01653 0.00637 A6 0.01360 -0.01945 -0.00319 0.01277 -0.00289 D1 -0.00185 0.00024 -0.00053 -0.00209 -0.00047 D2 0.00110 -0.00082 -0.00065 -0.00123 0.00018 D3 -0.00095 0.00069 0.00056 0.00147 -0.00030 D4 0.00200 -0.00036 0.00045 0.00233 0.00034 A1 A2 A3 A4 A5 A1 0.20696 A2 -0.00847 0.16783 A3 0.01456 0.00589 0.14475 A4 -0.04418 -0.00740 0.01815 0.20824 A5 0.01683 0.00643 -0.01773 0.01529 0.14488 A6 -0.00759 0.00845 0.00573 -0.00826 0.00725 D1 -0.01081 0.00471 0.00985 -0.01058 0.01041 D2 0.00375 0.00026 -0.00295 -0.00327 0.00361 D3 -0.00306 0.00027 0.00376 0.00414 -0.00286 D4 0.01151 -0.00418 -0.00904 0.01145 -0.00966 A6 D1 D2 D3 D4 A6 0.16906 D1 0.00517 0.04611 D2 0.00162 0.00202 0.02998 D3 -0.00106 0.00130 -0.02699 0.03007 D4 -0.00460 -0.03847 -0.00335 -0.00255 0.03690 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01848 0.05647 0.10081 0.16084 0.17083 Eigenvalues --- 0.22451 0.24619 0.32459 0.32937 0.94025 Eigenvalues --- 1.038601000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.98609341D-06 EMin= 1.84838210D-02 Quartic linear search produced a step of -0.00707. Iteration 1 RMS(Cart)= 0.00123554 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26745 0.00018 -0.00000 0.00016 0.00016 2.26760 R2 2.89238 0.00020 0.00001 0.00092 0.00093 2.89331 R3 2.10207 -0.00017 -0.00000 -0.00056 -0.00056 2.10151 R4 2.26763 -0.00007 -0.00000 -0.00006 -0.00006 2.26757 R5 2.10186 -0.00008 -0.00000 -0.00032 -0.00032 2.10155 A1 2.13842 0.00010 0.00002 -0.00016 -0.00014 2.13828 A2 2.13072 0.00002 -0.00000 0.00017 0.00017 2.13089 A3 2.01386 -0.00012 -0.00003 -0.00007 -0.00010 2.01377 A4 2.13961 -0.00026 0.00001 -0.00145 -0.00145 2.13816 A5 2.01261 0.00020 -0.00002 0.00131 0.00129 2.01390 A6 2.13064 0.00008 -0.00000 0.00026 0.00026 2.13090 D1 1.25664 -0.00068 -0.00000 0.00000 0.00000 1.25664 D2 -1.91180 0.00002 -0.00032 0.00495 0.00463 -1.90716 D3 -1.90495 -0.00047 -0.00037 -0.00326 -0.00363 -1.90858 D4 1.20980 0.00022 -0.00069 0.00169 0.00100 1.21081 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.002232 0.001800 NO RMS Displacement 0.001235 0.001200 NO Predicted change in Energy=-1.500202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.137090 -0.544720 0.146738 2 6 0 0.003142 0.027205 1.192277 3 6 0 1.308042 -0.026837 1.991344 4 8 0 2.303187 0.544537 1.640503 5 1 0 -0.817454 0.615176 1.658773 6 1 0 1.265869 -0.615360 2.934006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199964 0.000000 3 C 2.399829 1.531076 0.000000 4 O 3.061497 2.399739 1.199947 0.000000 5 H 2.023487 1.112073 2.245110 3.121493 0.000000 6 H 3.121241 2.245215 1.112092 2.023497 2.735082 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 31.4628195 5.4463021 4.9730002 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6383387905 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.58D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= 0.000402 -0.000935 -0.000119 Rot= 1.000000 0.000368 0.000095 0.000195 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890145531 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000181535 0.000392263 -0.000234867 2 6 -0.000247306 -0.000720004 0.000283841 3 6 -0.000088914 0.000626878 0.000215271 4 8 0.000158603 -0.000343486 -0.000230952 5 1 0.000015994 0.000011184 -0.000020471 6 1 -0.000019911 0.000033166 -0.000012822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720004 RMS 0.000293284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668593 RMS 0.000200997 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.29D-06 DEPred=-1.50D-06 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 6.39D-03 DXNew= 6.0262D-01 1.9171D-02 Trust test= 8.57D-01 RLast= 6.39D-03 DXMaxT set to 3.58D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98230 R2 0.05290 0.23403 R3 0.01212 -0.00212 0.32293 R4 -0.05656 0.05468 0.01145 0.98528 R5 0.01252 -0.00282 -0.00605 0.00997 0.32409 A1 0.01331 0.01204 -0.00892 0.01031 -0.00791 A2 0.01186 -0.02062 -0.00160 0.01413 -0.00240 A3 -0.01739 0.00059 0.00695 -0.01256 0.00517 A4 0.01332 0.01597 -0.01142 0.01539 -0.01211 A5 -0.01402 0.00008 0.00587 -0.01913 0.00766 A6 0.01394 -0.01950 -0.00314 0.01193 -0.00244 D1 -0.00206 0.00032 -0.00060 -0.00150 -0.00082 D2 0.00196 -0.00159 0.00004 -0.00440 0.00223 D3 -0.00200 0.00133 -0.00000 0.00482 -0.00237 D4 0.00203 -0.00058 0.00064 0.00192 0.00068 A1 A2 A3 A4 A5 A1 0.20758 A2 -0.00959 0.16752 A3 0.01315 0.00687 0.14691 A4 -0.04439 -0.00494 0.02002 0.20642 A5 0.01853 0.00488 -0.02058 0.01335 0.14856 A6 -0.00707 0.00793 0.00483 -0.00880 0.00840 D1 -0.01117 0.00510 0.01049 -0.01024 0.00961 D2 0.00550 -0.00192 -0.00626 -0.00470 0.00776 D3 -0.00498 0.00251 0.00730 0.00586 -0.00732 D4 0.01169 -0.00451 -0.00945 0.01140 -0.00917 A6 D1 D2 D3 D4 A6 0.16942 D1 0.00492 0.04630 D2 0.00291 0.00113 0.03447 D3 -0.00244 0.00226 -0.03186 0.03534 D4 -0.00445 -0.03859 -0.00285 -0.00310 0.03696 ITU= 1 1 0 Eigenvalues --- 0.01842 0.06484 0.10053 0.16171 0.16758 Eigenvalues --- 0.23105 0.24582 0.32033 0.32967 0.93881 Eigenvalues --- 1.040471000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.88635849D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86039 0.13961 Iteration 1 RMS(Cart)= 0.00017134 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26760 -0.00000 -0.00002 0.00002 -0.00000 2.26760 R2 2.89331 0.00002 -0.00013 0.00019 0.00006 2.89338 R3 2.10151 -0.00001 0.00008 -0.00013 -0.00005 2.10147 R4 2.26757 0.00004 0.00001 0.00002 0.00003 2.26760 R5 2.10155 -0.00003 0.00004 -0.00012 -0.00008 2.10147 A1 2.13828 -0.00003 0.00002 -0.00013 -0.00011 2.13817 A2 2.13089 0.00002 -0.00002 0.00008 0.00005 2.13094 A3 2.01377 0.00002 0.00001 0.00005 0.00007 2.01384 A4 2.13816 0.00003 0.00020 -0.00016 0.00005 2.13821 A5 2.01390 -0.00002 -0.00018 0.00008 -0.00010 2.01380 A6 2.13090 0.00001 -0.00004 0.00007 0.00004 2.13094 D1 1.25664 -0.00067 -0.00000 0.00000 0.00000 1.25664 D2 -1.90716 -0.00027 -0.00065 -0.00005 -0.00070 -1.90786 D3 -1.90858 -0.00018 0.00051 0.00015 0.00065 -1.90793 D4 1.21081 0.00022 -0.00014 0.00010 -0.00004 1.21076 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000341 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-3.909146D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5311 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1121 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1999 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1121 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.5144 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.0907 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.3805 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.5077 -DE/DX = 0.0 ! ! A5 A(2,3,6) 115.388 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.0916 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 72.0 -DE/DX = -0.0007 ! ! D2 D(1,2,3,6) -109.2725 -DE/DX = -0.0003 ! ! D3 D(5,2,3,4) -109.3535 -DE/DX = -0.0002 ! ! D4 D(5,2,3,6) 69.374 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01106193 RMS(Int)= 0.00811594 Iteration 2 RMS(Cart)= 0.00013344 RMS(Int)= 0.00811484 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811484 Iteration 1 RMS(Cart)= 0.00277907 RMS(Int)= 0.00203206 Iteration 2 RMS(Cart)= 0.00069665 RMS(Int)= 0.00221467 Iteration 3 RMS(Cart)= 0.00017457 RMS(Int)= 0.00231124 Iteration 4 RMS(Cart)= 0.00004374 RMS(Int)= 0.00233807 Iteration 5 RMS(Cart)= 0.00001096 RMS(Int)= 0.00234495 Iteration 6 RMS(Cart)= 0.00000275 RMS(Int)= 0.00234669 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00234712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.147524 -0.556332 0.152570 2 6 0 0.007660 0.034487 1.185425 3 6 0 1.312190 -0.034460 1.984021 4 8 0 2.302646 0.556322 1.652502 5 1 0 -0.810968 0.618554 1.660153 6 1 0 1.261692 -0.618570 2.928970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199975 0.000000 3 C 2.399444 1.531113 0.000000 4 O 3.080768 2.399465 1.199972 0.000000 5 H 2.023196 1.112049 2.244798 3.114246 0.000000 6 H 3.114188 2.244778 1.112053 2.023197 2.726957 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 32.0099375 5.3925503 4.9573891 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5791545966 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.59D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002173 -0.007055 0.003451 Rot= 0.999999 0.000654 -0.000015 -0.001204 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.889962088 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000249546 0.001605861 -0.001371435 2 6 -0.000792552 -0.005735884 0.001997421 3 6 -0.001421033 0.005731480 0.001617668 4 8 0.001108542 -0.001603268 -0.000847059 5 1 0.000592977 0.001373070 -0.000596943 6 1 0.000262520 -0.001371258 -0.000799651 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735884 RMS 0.002226419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003705141 RMS 0.001337905 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98230 R2 0.05290 0.23403 R3 0.01212 -0.00212 0.32293 R4 -0.05656 0.05468 0.01145 0.98528 R5 0.01252 -0.00282 -0.00605 0.00997 0.32409 A1 0.01331 0.01204 -0.00892 0.01031 -0.00791 A2 0.01186 -0.02062 -0.00160 0.01413 -0.00240 A3 -0.01739 0.00059 0.00695 -0.01256 0.00517 A4 0.01332 0.01597 -0.01142 0.01539 -0.01211 A5 -0.01402 0.00008 0.00587 -0.01913 0.00766 A6 0.01394 -0.01950 -0.00314 0.01193 -0.00244 D1 -0.00206 0.00032 -0.00060 -0.00150 -0.00082 D2 0.00196 -0.00159 0.00004 -0.00440 0.00223 D3 -0.00200 0.00133 -0.00000 0.00482 -0.00237 D4 0.00203 -0.00058 0.00064 0.00192 0.00068 A1 A2 A3 A4 A5 A1 0.20758 A2 -0.00959 0.16752 A3 0.01315 0.00687 0.14691 A4 -0.04439 -0.00494 0.02002 0.20642 A5 0.01853 0.00488 -0.02058 0.01335 0.14856 A6 -0.00707 0.00793 0.00483 -0.00880 0.00840 D1 -0.01117 0.00510 0.01049 -0.01024 0.00961 D2 0.00550 -0.00192 -0.00626 -0.00470 0.00776 D3 -0.00498 0.00251 0.00730 0.00586 -0.00732 D4 0.01169 -0.00451 -0.00945 0.01140 -0.00917 A6 D1 D2 D3 D4 A6 0.16942 D1 0.00492 0.04630 D2 0.00291 0.00113 0.03447 D3 -0.00244 0.00226 -0.03186 0.03534 D4 -0.00445 -0.03859 -0.00285 -0.00310 0.03696 ITU= 0 Eigenvalues --- 0.01844 0.06532 0.10054 0.16174 0.16759 Eigenvalues --- 0.23094 0.24581 0.32033 0.32967 0.93881 Eigenvalues --- 1.040471000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.86336288D-04 EMin= 1.84415915D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02817300 RMS(Int)= 0.00071746 Iteration 2 RMS(Cart)= 0.00057702 RMS(Int)= 0.00022031 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00022031 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26762 0.00036 0.00000 0.00036 0.00036 2.26799 R2 2.89338 -0.00018 0.00000 -0.00021 -0.00021 2.89317 R3 2.10147 0.00003 0.00000 -0.00041 -0.00041 2.10106 R4 2.26762 0.00036 0.00000 0.00035 0.00035 2.26797 R5 2.10148 0.00003 0.00000 -0.00040 -0.00040 2.10108 A1 2.13762 0.00087 0.00000 -0.00217 -0.00252 2.13510 A2 2.13038 -0.00016 0.00000 0.00114 0.00079 2.13117 A3 2.01329 -0.00050 0.00000 0.00384 0.00349 2.01679 A4 2.13765 0.00086 0.00000 -0.00220 -0.00255 2.13511 A5 2.01326 -0.00050 0.00000 0.00387 0.00352 2.01678 A6 2.13038 -0.00016 0.00000 0.00114 0.00079 2.13118 D1 1.31947 -0.00371 0.00000 0.00000 0.00000 1.31947 D2 -1.88691 -0.00022 0.00000 0.04827 0.04827 -1.83864 D3 -1.88697 -0.00022 0.00000 0.04812 0.04812 -1.83885 D4 1.18984 0.00327 0.00000 0.09638 0.09639 1.28623 Item Value Threshold Converged? Maximum Force 0.002036 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.052380 0.001800 NO RMS Displacement 0.028202 0.001200 NO Predicted change in Energy=-1.452183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.145854 -0.570138 0.164061 2 6 0 0.002087 0.027776 1.194115 3 6 0 1.306974 -0.027713 1.992963 4 8 0 2.291654 0.570110 1.656231 5 1 0 -0.807204 0.646253 1.639879 6 1 0 1.278039 -0.646288 2.916393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200166 0.000000 3 C 2.397877 1.531002 0.000000 4 O 3.077040 2.397873 1.200157 0.000000 5 H 2.023618 1.111832 2.246919 3.099836 0.000000 6 H 3.099774 2.246922 1.111842 2.023622 2.765571 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 31.9150015 5.3970839 4.9744354 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6081628713 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.61D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.007430 -0.020873 0.012302 Rot= 0.999992 0.002079 0.000002 -0.003382 Ang= 0.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890111831 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000096938 0.000139991 -0.000081988 2 6 -0.000126224 -0.000323640 0.000132432 3 6 -0.000062059 0.000303369 0.000160854 4 8 0.000040019 -0.000128137 -0.000121225 5 1 0.000017773 0.000065553 -0.000050508 6 1 0.000033553 -0.000057136 -0.000039564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323640 RMS 0.000137744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299035 RMS 0.000098511 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 22 out of 101 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= -1.50D-04 DEPred=-1.45D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 6.0262D-01 3.5465D-01 Trust test= 1.03D+00 RLast= 1.18D-01 DXMaxT set to 3.58D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98237 R2 0.05287 0.23404 R3 0.01211 -0.00212 0.32293 R4 -0.05652 0.05466 0.01144 0.98531 R5 0.01252 -0.00282 -0.00606 0.00997 0.32409 A1 0.01351 0.01194 -0.00893 0.01046 -0.00791 A2 0.01183 -0.02060 -0.00159 0.01411 -0.00240 A3 -0.01750 0.00065 0.00695 -0.01264 0.00516 A4 0.01350 0.01588 -0.01143 0.01552 -0.01211 A5 -0.01414 0.00014 0.00588 -0.01922 0.00766 A6 0.01390 -0.01948 -0.00314 0.01190 -0.00244 D1 -0.00245 0.00052 -0.00052 -0.00170 -0.00080 D2 0.00191 -0.00156 0.00004 -0.00444 0.00223 D3 -0.00206 0.00136 -0.00000 0.00476 -0.00237 D4 0.00230 -0.00072 0.00056 0.00203 0.00066 A1 A2 A3 A4 A5 A1 0.20817 A2 -0.00968 0.16754 A3 0.01284 0.00692 0.14708 A4 -0.04386 -0.00501 0.01974 0.20690 A5 0.01820 0.00493 -0.02040 0.01305 0.14875 A6 -0.00719 0.00795 0.00489 -0.00891 0.00847 D1 -0.01244 0.00524 0.01113 -0.01131 0.01033 D2 0.00537 -0.00190 -0.00619 -0.00482 0.00783 D3 -0.00516 0.00254 0.00740 0.00568 -0.00722 D4 0.01265 -0.00460 -0.00992 0.01217 -0.00971 A6 D1 D2 D3 D4 A6 0.16945 D1 0.00518 0.04752 D2 0.00293 0.00147 0.03449 D3 -0.00241 0.00279 -0.03182 0.03539 D4 -0.00465 -0.03894 -0.00312 -0.00355 0.03660 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01746 0.06478 0.10159 0.16171 0.16815 Eigenvalues --- 0.23108 0.24586 0.32035 0.32967 0.93893 Eigenvalues --- 1.040471000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.37953971D-07 EMin= 1.74575421D-02 Quartic linear search produced a step of 0.05729. Iteration 1 RMS(Cart)= 0.00225260 RMS(Int)= 0.00001415 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00001361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001361 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26799 -0.00001 0.00002 0.00001 0.00003 2.26802 R2 2.89317 0.00001 -0.00001 0.00018 0.00017 2.89334 R3 2.10106 0.00000 -0.00002 -0.00009 -0.00012 2.10094 R4 2.26797 0.00000 0.00002 0.00003 0.00005 2.26801 R5 2.10108 -0.00000 -0.00002 -0.00011 -0.00013 2.10095 A1 2.13510 -0.00006 -0.00014 -0.00095 -0.00111 2.13399 A2 2.13117 0.00002 0.00005 0.00005 0.00007 2.13124 A3 2.01679 0.00005 0.00020 0.00091 0.00109 2.01787 A4 2.13511 -0.00005 -0.00015 -0.00094 -0.00111 2.13400 A5 2.01678 0.00004 0.00020 0.00090 0.00108 2.01786 A6 2.13118 0.00002 0.00005 0.00004 0.00007 2.13125 D1 1.31947 -0.00030 0.00000 0.00000 0.00000 1.31947 D2 -1.83864 -0.00006 0.00277 0.00037 0.00313 -1.83550 D3 -1.83885 -0.00004 0.00276 0.00059 0.00334 -1.83551 D4 1.28623 0.00020 0.00552 0.00095 0.00648 1.29270 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003948 0.001800 NO RMS Displacement 0.002253 0.001200 NO Predicted change in Energy=-5.900376D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.145092 -0.570856 0.165010 2 6 0 0.001517 0.027618 1.194950 3 6 0 1.306500 -0.027611 1.993828 4 8 0 2.290439 0.570856 1.655990 5 1 0 -0.807417 0.648342 1.638076 6 1 0 1.279749 -0.648349 2.915788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200184 0.000000 3 C 2.397250 1.531090 0.000000 4 O 3.075441 2.397255 1.200181 0.000000 5 H 2.023621 1.111770 2.247691 3.098877 0.000000 6 H 3.098863 2.247685 1.111774 2.023622 2.769515 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 31.8772552 5.4008952 4.9783506 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6178532753 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.61D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000539 -0.001317 0.000855 Rot= 1.000000 0.000123 -0.000002 -0.000224 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890112442 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000027073 0.000055147 -0.000032399 2 6 -0.000018245 -0.000101744 0.000032047 3 6 -0.000024902 0.000098047 0.000034739 4 8 0.000019852 -0.000052595 -0.000040373 5 1 -0.000004268 0.000003711 0.000002373 6 1 0.000000490 -0.000002566 0.000003613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101744 RMS 0.000042703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099697 RMS 0.000029937 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.11D-07 DEPred=-5.90D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.24D-03 DXMaxT set to 3.58D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98233 R2 0.05284 0.23413 R3 0.01216 -0.00216 0.32292 R4 -0.05650 0.05467 0.01142 0.98531 R5 0.01254 -0.00287 -0.00604 0.00996 0.32412 A1 0.01331 0.01171 -0.00865 0.01053 -0.00773 A2 0.01185 -0.02052 -0.00166 0.01411 -0.00245 A3 -0.01742 0.00087 0.00675 -0.01266 0.00500 A4 0.01333 0.01568 -0.01119 0.01558 -0.01195 A5 -0.01404 0.00032 0.00570 -0.01925 0.00753 A6 0.01394 -0.01942 -0.00321 0.01189 -0.00249 D1 -0.00289 -0.00062 0.00052 -0.00159 0.00002 D2 0.00189 -0.00171 0.00014 -0.00444 0.00233 D3 -0.00205 0.00129 0.00003 0.00475 -0.00232 D4 0.00274 0.00021 -0.00034 0.00191 -0.00002 A1 A2 A3 A4 A5 A1 0.20745 A2 -0.00970 0.16759 A3 0.01296 0.00703 0.14728 A4 -0.04447 -0.00503 0.01983 0.20638 A5 0.01848 0.00498 -0.02034 0.01328 0.14869 A6 -0.00709 0.00797 0.00492 -0.00883 0.00845 D1 -0.01315 0.00470 0.01016 -0.01189 0.01007 D2 0.00547 -0.00200 -0.00641 -0.00473 0.00769 D3 -0.00497 0.00247 0.00721 0.00585 -0.00737 D4 0.01365 -0.00423 -0.00937 0.01301 -0.00975 A6 D1 D2 D3 D4 A6 0.16944 D1 0.00507 0.05246 D2 0.00288 0.00261 0.03468 D3 -0.00246 0.00379 -0.03170 0.03545 D4 -0.00465 -0.04174 -0.00396 -0.00435 0.03775 ITU= 0 1 0 Eigenvalues --- 0.01694 0.06475 0.10132 0.16171 0.16805 Eigenvalues --- 0.23109 0.24571 0.32024 0.32967 0.93891 Eigenvalues --- 1.040431000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.58827276D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01376 -0.01376 Iteration 1 RMS(Cart)= 0.00004648 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26802 -0.00000 0.00000 -0.00000 0.00000 2.26802 R2 2.89334 -0.00001 0.00000 -0.00002 -0.00002 2.89332 R3 2.10094 0.00001 -0.00000 0.00002 0.00002 2.10096 R4 2.26801 0.00000 0.00000 0.00000 0.00000 2.26802 R5 2.10095 0.00000 -0.00000 0.00001 0.00001 2.10096 A1 2.13399 -0.00000 -0.00002 -0.00002 -0.00004 2.13395 A2 2.13124 0.00000 0.00000 0.00001 0.00001 2.13125 A3 2.01787 0.00000 0.00001 0.00002 0.00003 2.01791 A4 2.13400 -0.00001 -0.00002 -0.00003 -0.00004 2.13395 A5 2.01786 0.00000 0.00001 0.00003 0.00004 2.01790 A6 2.13125 0.00000 0.00000 0.00000 0.00001 2.13125 D1 1.31947 -0.00010 0.00000 0.00000 0.00000 1.31947 D2 -1.83550 -0.00003 0.00004 -0.00001 0.00004 -1.83547 D3 -1.83551 -0.00003 0.00005 -0.00000 0.00004 -1.83547 D4 1.29270 0.00003 0.00009 -0.00001 0.00008 1.29278 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-4.869641D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2002 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5311 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1118 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2002 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1118 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.2684 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.1113 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.6156 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.2691 -DE/DX = 0.0 ! ! A5 A(2,3,6) 115.6149 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.1114 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 75.6 -DE/DX = -0.0001 ! ! D2 D(1,2,3,6) -105.1665 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) -105.1671 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) 74.0664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01122999 RMS(Int)= 0.00811458 Iteration 2 RMS(Cart)= 0.00013519 RMS(Int)= 0.00811342 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811342 Iteration 1 RMS(Cart)= 0.00281888 RMS(Int)= 0.00203062 Iteration 2 RMS(Cart)= 0.00070618 RMS(Int)= 0.00221302 Iteration 3 RMS(Cart)= 0.00017685 RMS(Int)= 0.00230943 Iteration 4 RMS(Cart)= 0.00004429 RMS(Int)= 0.00233620 Iteration 5 RMS(Cart)= 0.00001109 RMS(Int)= 0.00234306 Iteration 6 RMS(Cart)= 0.00000278 RMS(Int)= 0.00234479 Iteration 7 RMS(Cart)= 0.00000070 RMS(Int)= 0.00234522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.155893 -0.582550 0.171282 2 6 0 0.006311 0.034771 1.187686 3 6 0 1.310788 -0.034769 1.986255 4 8 0 2.289762 0.582553 1.668463 5 1 0 -0.800988 0.651491 1.639324 6 1 0 1.275716 -0.651496 2.910633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200196 0.000000 3 C 2.396944 1.531080 0.000000 4 O 3.095197 2.396948 1.200195 0.000000 5 H 2.023401 1.111779 2.247423 3.091656 0.000000 6 H 3.091649 2.247420 1.111781 2.023401 2.761648 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 32.4628226 5.3464546 4.9619198 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5575519964 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.62D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002193 -0.007061 0.003597 Rot= 0.999999 0.000701 0.000000 -0.001147 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.889977070 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000134333 0.001253742 -0.001198256 2 6 -0.000694384 -0.005061065 0.001879839 3 6 -0.001360179 0.005059939 0.001475145 4 8 0.001006922 -0.001252849 -0.000665078 5 1 0.000637204 0.001333617 -0.000635002 6 1 0.000276104 -0.001333384 -0.000856647 ------------------------------------------------------------------- Cartesian Forces: Max 0.005061065 RMS 0.001978872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003129768 RMS 0.001199685 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98233 R2 0.05284 0.23413 R3 0.01216 -0.00216 0.32292 R4 -0.05650 0.05467 0.01142 0.98531 R5 0.01254 -0.00287 -0.00604 0.00996 0.32412 A1 0.01331 0.01171 -0.00865 0.01053 -0.00773 A2 0.01185 -0.02052 -0.00166 0.01411 -0.00245 A3 -0.01742 0.00087 0.00675 -0.01266 0.00500 A4 0.01333 0.01568 -0.01119 0.01558 -0.01195 A5 -0.01404 0.00032 0.00570 -0.01925 0.00753 A6 0.01394 -0.01942 -0.00321 0.01189 -0.00249 D1 -0.00289 -0.00062 0.00052 -0.00159 0.00002 D2 0.00189 -0.00171 0.00014 -0.00444 0.00233 D3 -0.00205 0.00129 0.00003 0.00475 -0.00232 D4 0.00274 0.00021 -0.00034 0.00191 -0.00002 A1 A2 A3 A4 A5 A1 0.20745 A2 -0.00970 0.16759 A3 0.01296 0.00703 0.14728 A4 -0.04447 -0.00503 0.01983 0.20638 A5 0.01848 0.00498 -0.02034 0.01328 0.14869 A6 -0.00709 0.00797 0.00492 -0.00883 0.00845 D1 -0.01315 0.00470 0.01016 -0.01189 0.01007 D2 0.00547 -0.00200 -0.00641 -0.00473 0.00769 D3 -0.00497 0.00247 0.00721 0.00585 -0.00737 D4 0.01365 -0.00423 -0.00937 0.01301 -0.00975 A6 D1 D2 D3 D4 A6 0.16944 D1 0.00507 0.05246 D2 0.00288 0.00261 0.03468 D3 -0.00246 0.00379 -0.03170 0.03545 D4 -0.00465 -0.04174 -0.00396 -0.00435 0.03775 ITU= 0 Eigenvalues --- 0.01697 0.06520 0.10132 0.16173 0.16807 Eigenvalues --- 0.23097 0.24570 0.32024 0.32967 0.93891 Eigenvalues --- 1.040431000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.99586050D-04 EMin= 1.69718175D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03024075 RMS(Int)= 0.00082200 Iteration 2 RMS(Cart)= 0.00065943 RMS(Int)= 0.00024914 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00024914 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26804 0.00035 0.00000 0.00036 0.00036 2.26840 R2 2.89332 -0.00020 0.00000 -0.00042 -0.00042 2.89290 R3 2.10096 0.00002 0.00000 -0.00030 -0.00030 2.10066 R4 2.26804 0.00035 0.00000 0.00042 0.00042 2.26846 R5 2.10096 0.00002 0.00000 -0.00037 -0.00037 2.10059 A1 2.13351 0.00085 0.00000 -0.00367 -0.00407 2.12944 A2 2.13082 -0.00016 0.00000 0.00130 0.00091 2.13172 A3 2.01748 -0.00054 0.00000 0.00492 0.00453 2.02201 A4 2.13352 0.00085 0.00000 -0.00376 -0.00416 2.12936 A5 2.01748 -0.00053 0.00000 0.00503 0.00464 2.02211 A6 2.13082 -0.00016 0.00000 0.00128 0.00088 2.13170 D1 1.38230 -0.00313 0.00000 0.00000 0.00000 1.38230 D2 -1.81452 -0.00003 0.00000 0.05119 0.05119 -1.76332 D3 -1.81452 -0.00003 0.00000 0.05130 0.05130 -1.76322 D4 1.27185 0.00307 0.00000 0.10249 0.10249 1.37434 Item Value Threshold Converged? Maximum Force 0.002026 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.054905 0.001800 NO RMS Displacement 0.030264 0.001200 NO Predicted change in Energy=-1.523206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.153292 -0.596360 0.184225 2 6 0 -0.000001 0.028383 1.197699 3 6 0 1.304718 -0.028444 1.996452 4 8 0 2.276998 0.596394 1.672030 5 1 0 -0.796805 0.680545 1.616613 6 1 0 1.294079 -0.680518 2.896623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200388 0.000000 3 C 2.394261 1.530858 0.000000 4 O 3.089100 2.394233 1.200418 0.000000 5 H 2.023939 1.111621 2.250187 3.075455 0.000000 6 H 3.075560 2.250228 1.111585 2.023923 2.804053 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 32.3144018 5.3570344 4.9851820 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6053394971 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.64D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.008308 -0.021337 0.013691 Rot= 0.999992 0.002113 -0.000000 -0.003473 Ang= 0.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890132415 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000116496 -0.000263722 0.000148628 2 6 -0.000020807 0.000436633 -0.000113510 3 6 0.000147604 -0.000402328 -0.000061611 4 8 -0.000110401 0.000241161 0.000183227 5 1 0.000078557 0.000005593 -0.000067779 6 1 0.000021542 -0.000017337 -0.000088955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436633 RMS 0.000185595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433085 RMS 0.000136078 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 23 out of 101 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= -1.55D-04 DEPred=-1.52D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 6.0262D-01 3.7750D-01 Trust test= 1.02D+00 RLast= 1.26D-01 DXMaxT set to 3.78D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98230 R2 0.05276 0.23426 R3 0.01224 -0.00224 0.32296 R4 -0.05649 0.05455 0.01152 0.98537 R5 0.01261 -0.00293 -0.00601 0.01004 0.32414 A1 0.01324 0.01149 -0.00843 0.01057 -0.00755 A2 0.01179 -0.02044 -0.00170 0.01403 -0.00249 A3 -0.01746 0.00107 0.00661 -0.01278 0.00489 A4 0.01329 0.01544 -0.01097 0.01566 -0.01178 A5 -0.01404 0.00048 0.00556 -0.01932 0.00742 A6 0.01393 -0.01936 -0.00325 0.01186 -0.00252 D1 -0.00257 0.00030 -0.00039 -0.00176 -0.00068 D2 0.00194 -0.00167 0.00009 -0.00442 0.00228 D3 -0.00200 0.00133 -0.00002 0.00477 -0.00237 D4 0.00251 -0.00063 0.00046 0.00211 0.00060 A1 A2 A3 A4 A5 A1 0.20727 A2 -0.00984 0.16763 A3 0.01282 0.00715 0.14750 A4 -0.04456 -0.00519 0.01965 0.20638 A5 0.01847 0.00509 -0.02020 0.01322 0.14877 A6 -0.00712 0.00800 0.00498 -0.00888 0.00849 D1 -0.01236 0.00529 0.01072 -0.01150 0.01008 D2 0.00558 -0.00197 -0.00642 -0.00464 0.00766 D3 -0.00484 0.00250 0.00720 0.00595 -0.00741 D4 0.01311 -0.00476 -0.00993 0.01281 -0.00984 A6 D1 D2 D3 D4 A6 0.16946 D1 0.00520 0.04913 D2 0.00288 0.00212 0.03463 D3 -0.00247 0.00326 -0.03175 0.03540 D4 -0.00479 -0.03942 -0.00357 -0.00393 0.03624 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01641 0.06466 0.10155 0.16171 0.16846 Eigenvalues --- 0.23113 0.24565 0.32017 0.32967 0.93893 Eigenvalues --- 1.040431000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.40456739D-07 EMin= 1.64051560D-02 Quartic linear search produced a step of 0.04790. Iteration 1 RMS(Cart)= 0.00172522 RMS(Int)= 0.00001286 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00001263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001263 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26840 0.00003 0.00002 0.00002 0.00003 2.26844 R2 2.89290 0.00007 -0.00002 0.00042 0.00040 2.89331 R3 2.10066 -0.00008 -0.00001 -0.00030 -0.00032 2.10034 R4 2.26846 -0.00001 0.00002 -0.00002 -0.00000 2.26846 R5 2.10059 -0.00006 -0.00002 -0.00025 -0.00027 2.10033 A1 2.12944 -0.00001 -0.00019 -0.00046 -0.00067 2.12877 A2 2.13172 -0.00000 0.00004 0.00003 0.00006 2.13178 A3 2.02201 0.00001 0.00022 0.00042 0.00062 2.02263 A4 2.12936 -0.00000 -0.00020 -0.00044 -0.00065 2.12871 A5 2.02211 -0.00000 0.00022 0.00039 0.00059 2.02271 A6 2.13170 0.00000 0.00004 0.00005 0.00007 2.13177 D1 1.38230 0.00043 0.00000 0.00000 0.00000 1.38230 D2 -1.76332 0.00019 0.00245 0.00027 0.00273 -1.76060 D3 -1.76322 0.00019 0.00246 0.00020 0.00266 -1.76056 D4 1.37434 -0.00006 0.00491 0.00048 0.00539 1.37973 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002957 0.001800 NO RMS Displacement 0.001725 0.001200 NO Predicted change in Energy=-3.816310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.152948 -0.596977 0.184982 2 6 0 -0.000510 0.028233 1.198318 3 6 0 1.304404 -0.028263 1.997186 4 8 0 2.276176 0.596998 1.672064 5 1 0 -0.796778 0.682092 1.615159 6 1 0 1.295353 -0.682083 2.895933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200406 0.000000 3 C 2.394033 1.531072 0.000000 4 O 3.088306 2.393998 1.200415 0.000000 5 H 2.023843 1.111454 2.250669 3.074658 0.000000 6 H 3.074748 2.250713 1.111444 2.023837 2.806842 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 32.2928472 5.3585915 4.9872138 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6091020225 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.64D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000468 -0.001035 0.000774 Rot= 1.000000 0.000106 0.000000 -0.000164 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890132808 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000152058 -0.000329333 0.000210688 2 6 0.000145862 0.000600577 -0.000202384 3 6 0.000127940 -0.000592318 -0.000236363 4 8 -0.000125155 0.000323653 0.000236557 5 1 0.000004432 -0.000004568 -0.000004738 6 1 -0.000001021 0.000001989 -0.000003761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600577 RMS 0.000258030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605475 RMS 0.000180596 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.93D-07 DEPred=-3.82D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.74D-03 DXMaxT set to 3.78D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98168 R2 0.05152 0.23282 R3 0.01351 -0.00093 0.32181 R4 -0.05635 0.05445 0.01168 0.98548 R5 0.01358 -0.00205 -0.00675 0.01021 0.32369 A1 0.01340 0.01183 -0.00878 0.01053 -0.00783 A2 0.01194 -0.02001 -0.00217 0.01395 -0.00286 A3 -0.01749 0.00109 0.00658 -0.01280 0.00486 A4 0.01316 0.01493 -0.01041 0.01578 -0.01132 A5 -0.01394 0.00084 0.00517 -0.01940 0.00710 A6 0.01396 -0.01921 -0.00342 0.01182 -0.00266 D1 -0.00004 0.00167 -0.00119 -0.00099 -0.00089 D2 0.00207 -0.00172 0.00020 -0.00434 0.00240 D3 -0.00185 0.00121 0.00017 0.00489 -0.00218 D4 0.00025 -0.00218 0.00156 0.00154 0.00111 A1 A2 A3 A4 A5 A1 0.20723 A2 -0.00988 0.16762 A3 0.01282 0.00716 0.14750 A4 -0.04452 -0.00519 0.01963 0.20641 A5 0.01844 0.00509 -0.02018 0.01321 0.14877 A6 -0.00713 0.00801 0.00499 -0.00889 0.00850 D1 -0.01309 0.00420 0.01059 -0.01011 0.00913 D2 0.00555 -0.00204 -0.00643 -0.00454 0.00759 D3 -0.00488 0.00241 0.00718 0.00607 -0.00750 D4 0.01375 -0.00383 -0.00984 0.01165 -0.00904 A6 D1 D2 D3 D4 A6 0.16946 D1 0.00477 0.05200 D2 0.00285 0.00272 0.03469 D3 -0.00251 0.00412 -0.03165 0.03553 D4 -0.00443 -0.04084 -0.00401 -0.00457 0.03659 ITU= 0 1 0 Eigenvalues --- 0.01611 0.06463 0.10153 0.16171 0.16847 Eigenvalues --- 0.23119 0.24463 0.31812 0.32967 0.93868 Eigenvalues --- 1.040071000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.44574662D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00259 -0.00259 Iteration 1 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26844 0.00001 0.00000 0.00001 0.00001 2.26845 R2 2.89331 0.00001 0.00000 0.00003 0.00003 2.89334 R3 2.10034 -0.00001 -0.00000 -0.00002 -0.00002 2.10032 R4 2.26846 0.00000 -0.00000 0.00000 0.00000 2.26846 R5 2.10033 -0.00000 -0.00000 -0.00001 -0.00001 2.10031 A1 2.12877 -0.00000 -0.00000 -0.00000 -0.00000 2.12877 A2 2.13178 -0.00000 0.00000 -0.00001 -0.00001 2.13177 A3 2.02263 0.00000 0.00000 0.00001 0.00001 2.02264 A4 2.12871 0.00001 -0.00000 0.00003 0.00003 2.12873 A5 2.02271 -0.00000 0.00000 -0.00002 -0.00002 2.02268 A6 2.13177 -0.00000 0.00000 -0.00000 -0.00000 2.13177 D1 1.38230 0.00061 0.00000 0.00000 0.00000 1.38230 D2 -1.76060 0.00020 0.00001 -0.00000 0.00001 -1.76059 D3 -1.76056 0.00020 0.00001 0.00000 0.00001 -1.76055 D4 1.37973 -0.00020 0.00001 0.00000 0.00001 1.37974 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-6.499874D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2004 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5311 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1115 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2004 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1114 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.9697 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.142 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.8883 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.966 -DE/DX = 0.0 ! ! A5 A(2,3,6) 115.8926 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.1414 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 79.2 -DE/DX = 0.0006 ! ! D2 D(1,2,3,6) -100.8749 -DE/DX = 0.0002 ! ! D3 D(5,2,3,4) -100.8726 -DE/DX = 0.0002 ! ! D4 D(5,2,3,6) 79.0526 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01140112 RMS(Int)= 0.00811344 Iteration 2 RMS(Cart)= 0.00013734 RMS(Int)= 0.00811221 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811221 Iteration 1 RMS(Cart)= 0.00285934 RMS(Int)= 0.00202924 Iteration 2 RMS(Cart)= 0.00071585 RMS(Int)= 0.00221144 Iteration 3 RMS(Cart)= 0.00017916 RMS(Int)= 0.00230769 Iteration 4 RMS(Cart)= 0.00004484 RMS(Int)= 0.00233440 Iteration 5 RMS(Cart)= 0.00001122 RMS(Int)= 0.00234123 Iteration 6 RMS(Cart)= 0.00000281 RMS(Int)= 0.00234295 Iteration 7 RMS(Cart)= 0.00000070 RMS(Int)= 0.00234339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.164201 -0.608651 0.191603 2 6 0 0.004480 0.035080 1.190691 3 6 0 1.308936 -0.035101 1.989263 4 8 0 2.275412 0.608668 1.685101 5 1 0 -0.790368 0.685008 1.616268 6 1 0 1.291438 -0.685003 2.890716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200425 0.000000 3 C 2.393882 1.531093 0.000000 4 O 3.108715 2.393861 1.200429 0.000000 5 H 2.023687 1.111443 2.250502 3.067502 0.000000 6 H 3.067560 2.250526 1.111439 2.023684 2.799119 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 32.9201389 5.3029237 4.9693801 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5451830921 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.64D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002294 -0.006863 0.003776 Rot= 0.999999 0.000683 -0.000000 -0.001113 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890056418 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000022139 0.000847345 -0.000965824 2 6 -0.000562904 -0.004281506 0.001706738 3 6 -0.001259002 0.004285506 0.001272428 4 8 0.000868102 -0.000849902 -0.000417545 5 1 0.000688137 0.001284727 -0.000675961 6 1 0.000287806 -0.001286171 -0.000919836 ------------------------------------------------------------------- Cartesian Forces: Max 0.004285506 RMS 0.001693067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002822358 RMS 0.001043967 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98168 R2 0.05152 0.23282 R3 0.01351 -0.00093 0.32181 R4 -0.05635 0.05445 0.01168 0.98548 R5 0.01358 -0.00205 -0.00675 0.01021 0.32369 A1 0.01340 0.01183 -0.00878 0.01053 -0.00783 A2 0.01194 -0.02001 -0.00217 0.01395 -0.00286 A3 -0.01749 0.00109 0.00658 -0.01280 0.00486 A4 0.01316 0.01493 -0.01041 0.01578 -0.01132 A5 -0.01394 0.00084 0.00517 -0.01940 0.00710 A6 0.01396 -0.01921 -0.00342 0.01182 -0.00266 D1 -0.00004 0.00167 -0.00119 -0.00099 -0.00089 D2 0.00207 -0.00172 0.00020 -0.00434 0.00240 D3 -0.00185 0.00121 0.00017 0.00489 -0.00218 D4 0.00025 -0.00218 0.00156 0.00154 0.00111 A1 A2 A3 A4 A5 A1 0.20723 A2 -0.00988 0.16762 A3 0.01282 0.00716 0.14750 A4 -0.04452 -0.00519 0.01963 0.20641 A5 0.01844 0.00509 -0.02018 0.01321 0.14877 A6 -0.00713 0.00801 0.00499 -0.00889 0.00850 D1 -0.01309 0.00420 0.01059 -0.01011 0.00913 D2 0.00555 -0.00204 -0.00643 -0.00454 0.00759 D3 -0.00488 0.00241 0.00718 0.00607 -0.00750 D4 0.01375 -0.00383 -0.00984 0.01165 -0.00904 A6 D1 D2 D3 D4 A6 0.16946 D1 0.00477 0.05200 D2 0.00285 0.00272 0.03469 D3 -0.00251 0.00412 -0.03165 0.03553 D4 -0.00443 -0.04084 -0.00401 -0.00457 0.03659 ITU= 0 Eigenvalues --- 0.01612 0.06506 0.10153 0.16173 0.16848 Eigenvalues --- 0.23105 0.24462 0.31812 0.32967 0.93868 Eigenvalues --- 1.040071000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.10340042D-04 EMin= 1.61243665D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03147017 RMS(Int)= 0.00089768 Iteration 2 RMS(Cart)= 0.00071746 RMS(Int)= 0.00027191 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00027191 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26847 0.00035 0.00000 0.00058 0.00058 2.26906 R2 2.89335 -0.00022 0.00000 0.00056 0.00056 2.89391 R3 2.10032 0.00000 0.00000 -0.00104 -0.00104 2.09928 R4 2.26848 0.00035 0.00000 0.00042 0.00042 2.26890 R5 2.10032 0.00000 0.00000 -0.00086 -0.00086 2.09946 A1 2.12849 0.00084 0.00000 -0.00437 -0.00480 2.12369 A2 2.13149 -0.00016 0.00000 0.00114 0.00070 2.13219 A3 2.02237 -0.00057 0.00000 0.00531 0.00488 2.02725 A4 2.12845 0.00084 0.00000 -0.00390 -0.00433 2.12413 A5 2.02241 -0.00058 0.00000 0.00473 0.00431 2.02672 A6 2.13148 -0.00016 0.00000 0.00124 0.00081 2.13230 D1 1.44513 -0.00243 0.00000 0.00000 0.00000 1.44513 D2 -1.73964 0.00020 0.00000 0.05347 0.05347 -1.68617 D3 -1.73960 0.00020 0.00000 0.05353 0.05353 -1.68608 D4 1.35881 0.00282 0.00000 0.10700 0.10700 1.46581 Item Value Threshold Converged? Maximum Force 0.002014 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.055318 0.001800 NO RMS Displacement 0.031481 0.001200 NO Predicted change in Energy=-1.579788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.161845 -0.622361 0.205629 2 6 0 -0.002702 0.029027 1.201685 3 6 0 1.302561 -0.028899 2.000491 4 8 0 2.262111 0.622302 1.689423 5 1 0 -0.785383 0.714207 1.591581 6 1 0 1.310954 -0.714276 2.874833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200733 0.000000 3 C 2.391278 1.531391 0.000000 4 O 3.102643 2.391494 1.200651 0.000000 5 H 2.023876 1.110891 2.253647 3.050450 0.000000 6 H 3.049956 2.253356 1.110984 2.023941 2.842873 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 32.7588808 5.3124977 4.9928901 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5879407893 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.66D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.009051 -0.021203 0.015153 Rot= 0.999992 0.002125 -0.000006 -0.003419 Ang= 0.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890216886 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000263662 -0.000605307 0.000630337 2 6 0.000442523 0.001076534 -0.000597068 3 6 0.000194846 -0.001146563 -0.000526068 4 8 -0.000372228 0.000655917 0.000472006 5 1 -0.000027093 0.000099555 0.000019488 6 1 0.000025614 -0.000080137 0.000001305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146563 RMS 0.000526175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001261186 RMS 0.000384161 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 24 out of 101 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= -1.60D-04 DEPred=-1.58D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 6.3488D-01 3.9415D-01 Trust test= 1.02D+00 RLast= 1.31D-01 DXMaxT set to 3.94D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.98218 R2 0.05162 0.23269 R3 0.01335 -0.00090 0.32184 R4 -0.05602 0.05457 0.01155 0.98567 R5 0.01349 -0.00203 -0.00673 0.01013 0.32370 A1 0.01397 0.01219 -0.00906 0.01080 -0.00799 A2 0.01170 -0.02004 -0.00210 0.01379 -0.00282 A3 -0.01787 0.00087 0.00676 -0.01300 0.00497 A4 0.01386 0.01525 -0.01070 0.01617 -0.01150 A5 -0.01438 0.00061 0.00536 -0.01963 0.00722 A6 0.01377 -0.01927 -0.00335 0.01171 -0.00262 D1 -0.00211 0.00003 -0.00004 -0.00187 -0.00019 D2 0.00191 -0.00184 0.00028 -0.00441 0.00245 D3 -0.00197 0.00108 0.00025 0.00485 -0.00213 D4 0.00205 -0.00078 0.00057 0.00232 0.00051 A1 A2 A3 A4 A5 A1 0.20744 A2 -0.01017 0.16773 A3 0.01263 0.00736 0.14767 A4 -0.04403 -0.00554 0.01925 0.20718 A5 0.01818 0.00531 -0.01998 0.01276 0.14903 A6 -0.00731 0.00810 0.00511 -0.00913 0.00865 D1 -0.01336 0.00530 0.01101 -0.01153 0.00978 D2 0.00551 -0.00196 -0.00639 -0.00466 0.00765 D3 -0.00484 0.00248 0.00717 0.00604 -0.00750 D4 0.01404 -0.00478 -0.01023 0.01291 -0.00963 A6 D1 D2 D3 D4 A6 0.16953 D1 0.00536 0.05038 D2 0.00289 0.00266 0.03469 D3 -0.00248 0.00373 -0.03168 0.03548 D4 -0.00495 -0.03967 -0.00397 -0.00425 0.03578 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01554 0.06453 0.10223 0.16172 0.16891 Eigenvalues --- 0.23123 0.24490 0.31835 0.32967 0.93947 Eigenvalues --- 1.040081000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.51785877D-07 EMin= 1.55386159D-02 Quartic linear search produced a step of 0.04472. Iteration 1 RMS(Cart)= 0.00202374 RMS(Int)= 0.00001328 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00001295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001295 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26906 -0.00016 0.00003 -0.00013 -0.00011 2.26895 R2 2.89391 -0.00014 0.00003 -0.00038 -0.00035 2.89356 R3 2.09928 0.00009 -0.00005 0.00021 0.00016 2.09944 R4 2.26890 -0.00006 0.00002 -0.00003 -0.00001 2.26889 R5 2.09946 0.00005 -0.00004 0.00009 0.00005 2.09951 A1 2.12369 -0.00006 -0.00021 -0.00081 -0.00105 2.12264 A2 2.13219 0.00006 0.00003 0.00025 0.00026 2.13245 A3 2.02725 0.00001 0.00022 0.00056 0.00075 2.02801 A4 2.12413 -0.00011 -0.00019 -0.00103 -0.00124 2.12288 A5 2.02672 0.00006 0.00019 0.00084 0.00101 2.02772 A6 2.13230 0.00006 0.00004 0.00019 0.00020 2.13250 D1 1.44513 0.00126 0.00000 0.00000 -0.00000 1.44513 D2 -1.68617 0.00047 0.00239 0.00061 0.00300 -1.68317 D3 -1.68608 0.00045 0.00239 0.00033 0.00273 -1.68335 D4 1.46581 -0.00034 0.00478 0.00094 0.00572 1.47153 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.003451 0.001800 NO RMS Displacement 0.002024 0.001200 NO Predicted change in Energy=-5.040334D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.160963 -0.622953 0.206611 2 6 0 -0.003071 0.028975 1.202446 3 6 0 1.301968 -0.028854 2.001265 4 8 0 2.260773 0.622890 1.689064 5 1 0 -0.785342 0.716033 1.590098 6 1 0 1.312331 -0.716091 2.874159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200678 0.000000 3 C 2.390378 1.531204 0.000000 4 O 3.100741 2.390507 1.200645 0.000000 5 H 2.024048 1.110977 2.254059 3.049146 0.000000 6 H 3.048784 2.253893 1.111010 2.024071 2.846054 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 32.7201905 5.3174536 4.9979459 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6053577065 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.67D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000475 -0.001252 0.000739 Rot= 1.000000 0.000126 0.000006 -0.000199 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890217421 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000359809 -0.000723795 0.000569177 2 6 0.000419858 0.001321261 -0.000566793 3 6 0.000265840 -0.001355802 -0.000587180 4 8 -0.000320297 0.000748198 0.000562025 5 1 -0.000008649 0.000014887 0.000014361 6 1 0.000003056 -0.000004749 0.000008411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355802 RMS 0.000598753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001432436 RMS 0.000427332 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.35D-07 DEPred=-5.04D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.33D-03 DXMaxT set to 3.94D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.97468 R2 0.04500 0.22686 R3 0.01783 0.00304 0.31919 R4 -0.05698 0.05364 0.01227 0.98638 R5 0.01583 0.00005 -0.00814 0.01041 0.32297 A1 0.01301 0.01126 -0.00836 0.01145 -0.00771 A2 0.01363 -0.01832 -0.00328 0.01381 -0.00341 A3 -0.01952 -0.00051 0.00763 -0.01389 0.00550 A4 0.00805 0.01013 -0.00725 0.01531 -0.00968 A5 -0.01221 0.00254 0.00405 -0.01946 0.00655 A6 0.01497 -0.01817 -0.00413 0.01147 -0.00298 D1 -0.00462 -0.00243 0.00185 0.00010 0.00053 D2 0.00235 -0.00148 0.00006 -0.00412 0.00231 D3 -0.00197 0.00103 0.00034 0.00540 -0.00215 D4 0.00501 0.00198 -0.00145 0.00117 -0.00037 A1 A2 A3 A4 A5 A1 0.20803 A2 -0.01013 0.16729 A3 0.01179 0.00796 0.14786 A4 -0.04488 -0.00401 0.01807 0.20268 A5 0.01836 0.00478 -0.01941 0.01446 0.14841 A6 -0.00751 0.00790 0.00569 -0.00815 0.00835 D1 -0.01157 0.00533 0.00859 -0.01380 0.01021 D2 0.00578 -0.00213 -0.00648 -0.00435 0.00749 D3 -0.00433 0.00233 0.00672 0.00597 -0.00757 D4 0.01302 -0.00513 -0.00834 0.01541 -0.01029 A6 D1 D2 D3 D4 A6 0.16952 D1 0.00469 0.05594 D2 0.00272 0.00343 0.03473 D3 -0.00273 0.00524 -0.03153 0.03584 D4 -0.00470 -0.04295 -0.00456 -0.00526 0.03746 ITU= 0 1 0 Eigenvalues --- 0.01554 0.06461 0.10226 0.16120 0.16915 Eigenvalues --- 0.22905 0.23891 0.31378 0.32962 0.93394 Eigenvalues --- 1.038111000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.19331541D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01462 -0.01462 Iteration 1 RMS(Cart)= 0.00008205 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26895 -0.00003 -0.00000 -0.00003 -0.00003 2.26892 R2 2.89356 -0.00003 -0.00001 -0.00012 -0.00012 2.89344 R3 2.09944 0.00002 0.00000 0.00006 0.00007 2.09951 R4 2.26889 0.00000 -0.00000 0.00001 0.00001 2.26890 R5 2.09951 0.00001 0.00000 0.00003 0.00003 2.09954 A1 2.12264 0.00001 -0.00002 0.00003 0.00002 2.12266 A2 2.13245 0.00001 0.00000 0.00004 0.00004 2.13250 A3 2.02801 -0.00001 0.00001 -0.00007 -0.00006 2.02795 A4 2.12288 -0.00002 -0.00002 -0.00008 -0.00010 2.12278 A5 2.02772 0.00002 0.00001 0.00007 0.00008 2.02781 A6 2.13250 0.00001 0.00000 0.00001 0.00002 2.13251 D1 1.44513 0.00143 -0.00000 0.00000 -0.00000 1.44513 D2 -1.68317 0.00048 0.00004 -0.00004 -0.00000 -1.68317 D3 -1.68335 0.00048 0.00004 0.00003 0.00007 -1.68328 D4 1.47153 -0.00048 0.00008 -0.00002 0.00007 1.47160 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000188 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-5.061666D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2007 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5312 -DE/DX = 0.0 ! ! R3 R(2,5) 1.111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2006 -DE/DX = 0.0 ! ! R5 R(3,6) 1.111 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.6186 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.1806 -DE/DX = 0.0 ! ! A3 A(3,2,5) 116.1963 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.6323 -DE/DX = 0.0 ! ! A5 A(2,3,6) 116.18 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.1831 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 82.8 -DE/DX = 0.0014 ! ! D2 D(1,2,3,6) -96.4387 -DE/DX = 0.0005 ! ! D3 D(5,2,3,4) -96.4489 -DE/DX = 0.0005 ! ! D4 D(5,2,3,6) 84.3124 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01157227 RMS(Int)= 0.00811284 Iteration 2 RMS(Cart)= 0.00013984 RMS(Int)= 0.00811153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00811153 Iteration 1 RMS(Cart)= 0.00290005 RMS(Int)= 0.00202824 Iteration 2 RMS(Cart)= 0.00072564 RMS(Int)= 0.00221027 Iteration 3 RMS(Cart)= 0.00018151 RMS(Int)= 0.00230639 Iteration 4 RMS(Cart)= 0.00004540 RMS(Int)= 0.00233305 Iteration 5 RMS(Cart)= 0.00001135 RMS(Int)= 0.00233987 Iteration 6 RMS(Cart)= 0.00000284 RMS(Int)= 0.00234158 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00234201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.172559 -0.634580 0.213601 2 6 0 0.002162 0.035486 1.194471 3 6 0 1.306656 -0.035421 1.993009 4 8 0 2.259743 0.634547 1.702560 5 1 0 -0.778944 0.718829 1.591040 6 1 0 1.308638 -0.718861 2.868960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200676 0.000000 3 C 2.390264 1.531142 0.000000 4 O 3.121502 2.390335 1.200663 0.000000 5 H 2.024045 1.111014 2.253930 3.041901 0.000000 6 H 3.041707 2.253848 1.111028 2.024055 2.838667 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 33.3863399 5.2614956 4.9793872 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5412177898 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.67D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002432 -0.006689 0.003924 Rot= 0.999999 0.000658 0.000001 -0.001095 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890210226 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000219543 0.000412931 -0.000654809 2 6 -0.000373202 -0.003442352 0.001445780 3 6 -0.001135528 0.003427428 0.001008560 4 8 0.000689621 -0.000402682 -0.000109381 5 1 0.000737633 0.001234912 -0.000709025 6 1 0.000301018 -0.001230237 -0.000981126 ------------------------------------------------------------------- Cartesian Forces: Max 0.003442352 RMS 0.001385820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002531517 RMS 0.000889174 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.97468 R2 0.04500 0.22686 R3 0.01783 0.00304 0.31919 R4 -0.05698 0.05364 0.01227 0.98638 R5 0.01583 0.00005 -0.00814 0.01041 0.32297 A1 0.01301 0.01126 -0.00836 0.01145 -0.00771 A2 0.01363 -0.01832 -0.00328 0.01381 -0.00341 A3 -0.01952 -0.00051 0.00763 -0.01389 0.00550 A4 0.00805 0.01013 -0.00725 0.01531 -0.00968 A5 -0.01221 0.00254 0.00405 -0.01946 0.00655 A6 0.01497 -0.01817 -0.00413 0.01147 -0.00298 D1 -0.00462 -0.00243 0.00185 0.00010 0.00053 D2 0.00235 -0.00148 0.00006 -0.00412 0.00231 D3 -0.00197 0.00103 0.00034 0.00540 -0.00215 D4 0.00501 0.00198 -0.00145 0.00117 -0.00037 A1 A2 A3 A4 A5 A1 0.20803 A2 -0.01013 0.16729 A3 0.01179 0.00796 0.14786 A4 -0.04488 -0.00401 0.01807 0.20268 A5 0.01836 0.00478 -0.01941 0.01446 0.14841 A6 -0.00751 0.00790 0.00569 -0.00815 0.00835 D1 -0.01157 0.00533 0.00859 -0.01380 0.01021 D2 0.00578 -0.00213 -0.00648 -0.00435 0.00749 D3 -0.00433 0.00233 0.00672 0.00597 -0.00757 D4 0.01302 -0.00513 -0.00834 0.01541 -0.01029 A6 D1 D2 D3 D4 A6 0.16952 D1 0.00469 0.05594 D2 0.00272 0.00343 0.03473 D3 -0.00273 0.00524 -0.03153 0.03584 D4 -0.00470 -0.04295 -0.00456 -0.00526 0.03746 ITU= 0 Eigenvalues --- 0.01556 0.06500 0.10226 0.16121 0.16916 Eigenvalues --- 0.22891 0.23890 0.31379 0.32962 0.93394 Eigenvalues --- 1.038111000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.11600629D-04 EMin= 1.55600668D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03213318 RMS(Int)= 0.00093349 Iteration 2 RMS(Cart)= 0.00074802 RMS(Int)= 0.00028234 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00028234 Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26895 0.00034 0.00000 0.00009 0.00009 2.26904 R2 2.89344 -0.00025 0.00000 -0.00138 -0.00138 2.89205 R3 2.09951 -0.00001 0.00000 -0.00003 -0.00003 2.09949 R4 2.26892 0.00035 0.00000 0.00051 0.00051 2.26944 R5 2.09954 -0.00002 0.00000 -0.00041 -0.00041 2.09913 A1 2.12256 0.00083 0.00000 -0.00460 -0.00506 2.11750 A2 2.13240 -0.00016 0.00000 0.00179 0.00134 2.13374 A3 2.02786 -0.00062 0.00000 0.00423 0.00378 2.03163 A4 2.12268 0.00082 0.00000 -0.00594 -0.00638 2.11631 A5 2.02772 -0.00061 0.00000 0.00586 0.00542 2.03314 A6 2.13241 -0.00016 0.00000 0.00147 0.00103 2.13345 D1 1.50796 -0.00160 0.00000 0.00000 0.00000 1.50797 D2 -1.66223 0.00046 0.00000 0.05400 0.05400 -1.60823 D3 -1.66234 0.00047 0.00000 0.05493 0.05492 -1.60741 D4 1.45065 0.00253 0.00000 0.10893 0.10892 1.55957 Item Value Threshold Converged? Maximum Force 0.001998 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.055309 0.001800 NO RMS Displacement 0.032143 0.001200 NO Predicted change in Energy=-1.587421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.169492 -0.647608 0.228283 2 6 0 -0.004890 0.029525 1.206103 3 6 0 1.299146 -0.030145 2.004903 4 8 0 2.244307 0.647944 1.706393 5 1 0 -0.772125 0.748097 1.565722 6 1 0 1.328751 -0.747812 2.852238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200723 0.000000 3 C 2.386323 1.530410 0.000000 4 O 3.112827 2.385712 1.200934 0.000000 5 H 2.024822 1.111000 2.255816 3.021371 0.000000 6 H 3.023229 2.256682 1.110809 2.024682 2.882108 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 33.1886656 5.2791255 5.0106983 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6213020865 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.67D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.009963 -0.020820 0.015612 Rot= 0.999992 0.001978 0.000001 -0.003503 Ang= 0.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890374333 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000607394 -0.001210690 0.000634171 2 6 0.000226748 0.002115874 -0.000550763 3 6 0.000687689 -0.001893418 -0.000688290 4 8 -0.000463002 0.001052417 0.000923870 5 1 0.000137413 -0.000074573 -0.000161874 6 1 0.000018545 0.000010391 -0.000157115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002115874 RMS 0.000877228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002100062 RMS 0.000638657 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 25 out of 101 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= -1.64D-04 DEPred=-1.59D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 6.6287D-01 4.0149D-01 Trust test= 1.03D+00 RLast= 1.34D-01 DXMaxT set to 4.01D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.97436 R2 0.04511 0.22762 R3 0.01789 0.00270 0.31931 R4 -0.05724 0.05327 0.01249 0.98641 R5 0.01588 -0.00016 -0.00807 0.01055 0.32301 A1 0.01235 0.01041 -0.00781 0.01151 -0.00737 A2 0.01375 -0.01822 -0.00336 0.01383 -0.00346 A3 -0.01908 0.00027 0.00717 -0.01405 0.00522 A4 0.00736 0.00950 -0.00678 0.01523 -0.00938 A5 -0.01174 0.00308 0.00369 -0.01947 0.00632 A6 0.01508 -0.01804 -0.00422 0.01147 -0.00304 D1 -0.00147 0.00112 -0.00056 0.00010 -0.00100 D2 0.00262 -0.00121 -0.00013 -0.00410 0.00219 D3 -0.00169 0.00129 0.00015 0.00542 -0.00227 D4 0.00240 -0.00104 0.00057 0.00123 0.00091 A1 A2 A3 A4 A5 A1 0.20813 A2 -0.01007 0.16727 A3 0.01144 0.00796 0.14834 A4 -0.04513 -0.00391 0.01801 0.20214 A5 0.01838 0.00473 -0.01924 0.01470 0.14835 A6 -0.00752 0.00788 0.00574 -0.00810 0.00834 D1 -0.01131 0.00497 0.00961 -0.01200 0.00965 D2 0.00586 -0.00217 -0.00644 -0.00414 0.00740 D3 -0.00425 0.00229 0.00676 0.00617 -0.00765 D4 0.01292 -0.00485 -0.00929 0.01403 -0.00991 A6 D1 D2 D3 D4 A6 0.16952 D1 0.00459 0.05151 D2 0.00270 0.00277 0.03465 D3 -0.00275 0.00460 -0.03161 0.03576 D4 -0.00464 -0.03981 -0.00405 -0.00477 0.03532 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01482 0.06451 0.10260 0.16117 0.16982 Eigenvalues --- 0.22920 0.23883 0.31368 0.32962 0.93343 Eigenvalues --- 1.038241000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.83683186D-07 EMin= 1.48182898D-02 Quartic linear search produced a step of 0.06467. Iteration 1 RMS(Cart)= 0.00249817 RMS(Int)= 0.00002051 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00001979 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001979 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26904 0.00025 0.00001 0.00024 0.00025 2.26928 R2 2.89205 0.00028 -0.00009 0.00137 0.00128 2.89333 R3 2.09949 -0.00020 -0.00000 -0.00074 -0.00074 2.09875 R4 2.26944 0.00000 0.00003 -0.00003 -0.00000 2.26944 R5 2.09913 -0.00013 -0.00003 -0.00049 -0.00052 2.09861 A1 2.11750 -0.00001 -0.00033 -0.00074 -0.00110 2.11640 A2 2.13374 -0.00004 0.00009 -0.00027 -0.00021 2.13353 A3 2.03163 0.00008 0.00024 0.00100 0.00121 2.03285 A4 2.11631 0.00010 -0.00041 -0.00020 -0.00064 2.11567 A5 2.03314 -0.00005 0.00035 0.00024 0.00056 2.03370 A6 2.13345 -0.00002 0.00007 -0.00005 -0.00002 2.13343 D1 1.50797 0.00210 0.00000 0.00000 -0.00000 1.50796 D2 -1.60823 0.00076 0.00349 0.00057 0.00406 -1.60417 D3 -1.60741 0.00076 0.00355 0.00030 0.00385 -1.60356 D4 1.55957 -0.00058 0.00704 0.00088 0.00792 1.56749 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.004543 0.001800 NO RMS Displacement 0.002498 0.001200 NO Predicted change in Energy=-1.022417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.169270 -0.648423 0.229443 2 6 0 -0.005852 0.029480 1.207088 3 6 0 1.298876 -0.029861 2.006081 4 8 0 2.243479 0.648647 1.706756 5 1 0 -0.772217 0.750062 1.563318 6 1 0 1.330680 -0.749905 2.850956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200853 0.000000 3 C 2.386318 1.531087 0.000000 4 O 3.112266 2.385901 1.200934 0.000000 5 H 2.024482 1.110609 2.256932 3.020807 0.000000 6 H 3.021999 2.257446 1.110535 2.024436 2.886189 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 33.1589823 5.2793251 5.0120005 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6163500693 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.68D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000673 -0.001259 0.001364 Rot= 1.000000 0.000153 -0.000004 -0.000168 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890375422 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000615669 -0.001215017 0.000873344 2 6 0.000601406 0.002183823 -0.000818500 3 6 0.000567407 -0.002095107 -0.001014661 4 8 -0.000544560 0.001153019 0.000987633 5 1 0.000008458 -0.000020537 -0.000018791 6 1 -0.000017042 -0.000006179 -0.000009025 ------------------------------------------------------------------- Cartesian Forces: Max 0.002183823 RMS 0.000965010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002348680 RMS 0.000700811 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.09D-06 DEPred=-1.02D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-02 DXNew= 6.7522D-01 3.0006D-02 Trust test= 1.07D+00 RLast= 1.00D-02 DXMaxT set to 4.01D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.96397 R2 0.03730 0.22397 R3 0.02413 0.00630 0.31609 R4 -0.05515 0.05613 0.01061 0.98674 R5 0.01872 0.00057 -0.00909 0.00917 0.32311 A1 0.01637 0.01500 -0.01100 0.01161 -0.00946 A2 0.01630 -0.01637 -0.00486 0.01328 -0.00412 A3 -0.02172 -0.00197 0.00888 -0.01367 0.00610 A4 0.00057 0.00278 -0.00191 0.01566 -0.00650 A5 -0.00716 0.00781 0.00031 -0.01966 0.00425 A6 0.01540 -0.01838 -0.00412 0.01106 -0.00276 D1 0.00412 0.00195 -0.00226 -0.00300 -0.00039 D2 0.00255 -0.00190 0.00022 -0.00445 0.00261 D3 -0.00110 0.00150 -0.00009 0.00517 -0.00228 D4 -0.00267 -0.00235 0.00239 0.00371 0.00071 A1 A2 A3 A4 A5 A1 0.20768 A2 -0.01111 0.16665 A3 0.01228 0.00862 0.14770 A4 -0.04364 -0.00219 0.01647 0.19888 A5 0.01751 0.00356 -0.01822 0.01677 0.14707 A6 -0.00805 0.00782 0.00589 -0.00747 0.00786 D1 -0.01589 0.00370 0.01144 -0.00589 0.00524 D2 0.00544 -0.00214 -0.00639 -0.00373 0.00706 D3 -0.00465 0.00215 0.00694 0.00673 -0.00805 D4 0.01668 -0.00368 -0.01089 0.00889 -0.00622 A6 D1 D2 D3 D4 A6 0.16966 D1 0.00531 0.05374 D2 0.00287 0.00379 0.03483 D3 -0.00271 0.00465 -0.03154 0.03575 D4 -0.00515 -0.04098 -0.00482 -0.00476 0.03574 ITU= 1 1 0 Eigenvalues --- 0.01499 0.06432 0.10241 0.15913 0.16987 Eigenvalues --- 0.21851 0.24164 0.31079 0.32966 0.92912 Eigenvalues --- 1.032651000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.20718559D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01735 -0.01735 Iteration 1 RMS(Cart)= 0.00017895 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26928 0.00006 0.00000 0.00006 0.00006 2.26934 R2 2.89333 0.00002 0.00002 0.00010 0.00012 2.89346 R3 2.09875 -0.00003 -0.00001 -0.00008 -0.00009 2.09865 R4 2.26944 -0.00002 -0.00000 -0.00003 -0.00003 2.26941 R5 2.09861 -0.00000 -0.00001 -0.00001 -0.00002 2.09859 A1 2.11640 -0.00001 -0.00002 -0.00009 -0.00011 2.11629 A2 2.13353 0.00001 -0.00000 -0.00003 -0.00003 2.13349 A3 2.03285 0.00004 0.00002 0.00013 0.00015 2.03300 A4 2.11567 0.00006 -0.00001 0.00026 0.00024 2.11591 A5 2.03370 -0.00003 0.00001 -0.00029 -0.00028 2.03342 A6 2.13343 0.00001 -0.00000 0.00003 0.00003 2.13346 D1 1.50796 0.00235 -0.00000 0.00000 -0.00000 1.50796 D2 -1.60417 0.00079 0.00007 0.00012 0.00019 -1.60398 D3 -1.60356 0.00078 0.00007 -0.00013 -0.00006 -1.60362 D4 1.56749 -0.00078 0.00014 -0.00001 0.00012 1.56761 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000347 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-2.030432D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2009 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.5311 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1106 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2009 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1105 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.2609 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.242 -DE/DX = 0.0 ! ! A3 A(3,2,5) 116.4737 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.2187 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 116.5223 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2365 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 86.4 -DE/DX = 0.0023 ! ! D2 D(1,2,3,6) -91.9121 -DE/DX = 0.0008 ! ! D3 D(5,2,3,4) -91.8772 -DE/DX = 0.0008 ! ! D4 D(5,2,3,6) 89.8106 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01173920 RMS(Int)= 0.00811334 Iteration 2 RMS(Cart)= 0.00014263 RMS(Int)= 0.00811195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00811195 Iteration 1 RMS(Cart)= 0.00294023 RMS(Int)= 0.00202791 Iteration 2 RMS(Cart)= 0.00073544 RMS(Int)= 0.00220987 Iteration 3 RMS(Cart)= 0.00018389 RMS(Int)= 0.00230592 Iteration 4 RMS(Cart)= 0.00004598 RMS(Int)= 0.00233255 Iteration 5 RMS(Cart)= 0.00001150 RMS(Int)= 0.00233936 Iteration 6 RMS(Cart)= 0.00000287 RMS(Int)= 0.00234107 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00234150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.181323 -0.660064 0.236897 2 6 0 -0.000494 0.035762 1.198814 3 6 0 1.303899 -0.035965 1.997464 4 8 0 2.242584 0.660188 1.720918 5 1 0 -0.766108 0.752588 1.563973 6 1 0 1.327138 -0.752510 2.845577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200899 0.000000 3 C 2.386416 1.531153 0.000000 4 O 3.133802 2.386190 1.200931 0.000000 5 H 2.024523 1.110561 2.257135 3.014199 0.000000 6 H 3.014833 2.257390 1.110528 2.024504 2.879150 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 33.8702832 5.2216942 4.9913667 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5453470899 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.68D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002434 -0.006516 0.004216 Rot= 0.999999 0.000670 -0.000000 -0.001026 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890445122 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000444090 -0.000061562 -0.000307172 2 6 -0.000167838 -0.002534606 0.001182302 3 6 -0.000936197 0.002573345 0.000640914 4 8 0.000463966 0.000036076 0.000273259 5 1 0.000784235 0.001165369 -0.000751132 6 1 0.000299924 -0.001178622 -0.001038172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002573345 RMS 0.001091390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002205531 RMS 0.000774507 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.96397 R2 0.03730 0.22397 R3 0.02413 0.00630 0.31609 R4 -0.05515 0.05613 0.01061 0.98674 R5 0.01872 0.00057 -0.00909 0.00917 0.32311 A1 0.01637 0.01500 -0.01100 0.01161 -0.00946 A2 0.01630 -0.01637 -0.00486 0.01328 -0.00412 A3 -0.02172 -0.00197 0.00888 -0.01367 0.00610 A4 0.00057 0.00278 -0.00191 0.01566 -0.00650 A5 -0.00716 0.00781 0.00031 -0.01966 0.00425 A6 0.01540 -0.01838 -0.00412 0.01106 -0.00276 D1 0.00412 0.00195 -0.00226 -0.00300 -0.00039 D2 0.00255 -0.00190 0.00022 -0.00445 0.00261 D3 -0.00110 0.00150 -0.00009 0.00517 -0.00228 D4 -0.00267 -0.00235 0.00239 0.00371 0.00071 A1 A2 A3 A4 A5 A1 0.20768 A2 -0.01111 0.16665 A3 0.01228 0.00862 0.14770 A4 -0.04364 -0.00219 0.01647 0.19888 A5 0.01751 0.00356 -0.01822 0.01677 0.14707 A6 -0.00805 0.00782 0.00589 -0.00747 0.00786 D1 -0.01589 0.00370 0.01144 -0.00589 0.00524 D2 0.00544 -0.00214 -0.00639 -0.00373 0.00706 D3 -0.00465 0.00215 0.00694 0.00673 -0.00805 D4 0.01668 -0.00368 -0.01089 0.00889 -0.00622 A6 D1 D2 D3 D4 A6 0.16966 D1 0.00531 0.05374 D2 0.00287 0.00379 0.03483 D3 -0.00271 0.00465 -0.03154 0.03575 D4 -0.00515 -0.04098 -0.00482 -0.00476 0.03574 ITU= 0 Eigenvalues --- 0.01499 0.06466 0.10241 0.15915 0.16987 Eigenvalues --- 0.21838 0.24160 0.31079 0.32966 0.92912 Eigenvalues --- 1.032651000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.20197504D-04 EMin= 1.49922079D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03285535 RMS(Int)= 0.00099368 Iteration 2 RMS(Cart)= 0.00079512 RMS(Int)= 0.00030295 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00030295 Iteration 1 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26937 0.00035 0.00000 0.00084 0.00084 2.27021 R2 2.89346 -0.00028 0.00000 0.00058 0.00058 2.89404 R3 2.09866 -0.00004 0.00000 -0.00147 -0.00147 2.09719 R4 2.26943 0.00032 0.00000 0.00014 0.00014 2.26957 R5 2.09859 -0.00003 0.00000 -0.00087 -0.00087 2.09772 A1 2.11640 0.00079 0.00000 -0.00647 -0.00693 2.10947 A2 2.13360 -0.00015 0.00000 0.00115 0.00069 2.13429 A3 2.03312 -0.00063 0.00000 0.00591 0.00545 2.03857 A4 2.11602 0.00083 0.00000 -0.00362 -0.00411 2.11190 A5 2.03353 -0.00066 0.00000 0.00256 0.00206 2.03560 A6 2.13357 -0.00015 0.00000 0.00169 0.00120 2.13476 D1 1.57080 -0.00069 0.00000 0.00000 0.00000 1.57080 D2 -1.58304 0.00076 0.00000 0.05731 0.05730 -1.52574 D3 -1.58268 0.00076 0.00000 0.05532 0.05531 -1.52737 D4 1.54667 0.00221 0.00000 0.11262 0.11261 1.65928 Item Value Threshold Converged? Maximum Force 0.001977 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.054317 0.001800 NO RMS Displacement 0.032850 0.001200 NO Predicted change in Energy=-1.632174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.178506 -0.673424 0.253467 2 6 0 -0.008687 0.030997 1.211685 3 6 0 1.296847 -0.029777 2.009972 4 8 0 2.228712 0.672748 1.726248 5 1 0 -0.759585 0.780709 1.536809 6 1 0 1.346915 -0.781253 2.825461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201344 0.000000 3 C 2.382490 1.531462 0.000000 4 O 3.126653 2.383815 1.201005 0.000000 5 H 2.024629 1.109784 2.260461 2.996241 0.000000 6 H 2.992272 2.258690 1.110066 2.024835 2.921933 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 33.6828639 5.2339797 5.0188585 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6027190301 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.69D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.009567 -0.021159 0.017672 Rot= 0.999992 0.002296 0.000008 -0.003160 Ang= 0.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890611485 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000786911 -0.001336555 0.001523075 2 6 0.001079402 0.002452674 -0.001533970 3 6 0.000400616 -0.002819209 -0.001270479 4 8 -0.000754295 0.001602607 0.001234450 5 1 -0.000033546 0.000154050 0.000038698 6 1 0.000094734 -0.000053568 0.000008227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002819209 RMS 0.001262298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003110060 RMS 0.000936773 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 26 out of 101 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= -1.66D-04 DEPred=-1.63D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 6.7522D-01 4.1492D-01 Trust test= 1.02D+00 RLast= 1.38D-01 DXMaxT set to 4.15D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.96507 R2 0.03739 0.22376 R3 0.02378 0.00633 0.31619 R4 -0.05492 0.05632 0.01049 0.98665 R5 0.01858 0.00058 -0.00905 0.00912 0.32313 A1 0.01714 0.01547 -0.01135 0.01145 -0.00959 A2 0.01597 -0.01642 -0.00475 0.01323 -0.00408 A3 -0.02234 -0.00233 0.00916 -0.01356 0.00620 A4 0.00197 0.00314 -0.00242 0.01576 -0.00670 A5 -0.00830 0.00745 0.00074 -0.01968 0.00442 A6 0.01517 -0.01850 -0.00402 0.01109 -0.00272 D1 0.00005 -0.00030 -0.00047 -0.00234 0.00027 D2 0.00223 -0.00209 0.00037 -0.00439 0.00266 D3 -0.00145 0.00130 0.00006 0.00523 -0.00223 D4 0.00073 -0.00049 0.00090 0.00318 0.00017 A1 A2 A3 A4 A5 A1 0.20745 A2 -0.01131 0.16675 A3 0.01242 0.00878 0.14763 A4 -0.04311 -0.00260 0.01601 0.20040 A5 0.01721 0.00389 -0.01794 0.01560 0.14793 A6 -0.00803 0.00788 0.00588 -0.00765 0.00798 D1 -0.01514 0.00475 0.01106 -0.00896 0.00713 D2 0.00553 -0.00205 -0.00644 -0.00396 0.00720 D3 -0.00457 0.00224 0.00690 0.00647 -0.00790 D4 0.01609 -0.00456 -0.01060 0.01148 -0.00782 A6 D1 D2 D3 D4 A6 0.16967 D1 0.00529 0.05201 D2 0.00286 0.00353 0.03480 D3 -0.00271 0.00445 -0.03156 0.03573 D4 -0.00514 -0.03971 -0.00461 -0.00461 0.03481 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01435 0.06423 0.10372 0.15920 0.17013 Eigenvalues --- 0.21893 0.24169 0.31104 0.32966 0.93008 Eigenvalues --- 1.032761000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24496682D-06 EMin= 1.43500434D-02 Quartic linear search produced a step of 0.04810. Iteration 1 RMS(Cart)= 0.00253886 RMS(Int)= 0.00001644 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00001577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001577 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27021 -0.00032 0.00004 -0.00031 -0.00027 2.26995 R2 2.89404 -0.00018 0.00003 -0.00078 -0.00075 2.89329 R3 2.09719 0.00014 -0.00007 0.00045 0.00038 2.09757 R4 2.26957 0.00006 0.00001 0.00014 0.00014 2.26971 R5 2.09772 0.00005 -0.00004 0.00010 0.00006 2.09778 A1 2.10947 0.00004 -0.00033 -0.00060 -0.00095 2.10852 A2 2.13429 0.00007 0.00003 0.00027 0.00028 2.13457 A3 2.03857 -0.00004 0.00026 0.00028 0.00052 2.03909 A4 2.11190 -0.00019 -0.00020 -0.00182 -0.00204 2.10986 A5 2.03560 0.00021 0.00010 0.00187 0.00195 2.03755 A6 2.13476 0.00006 0.00006 -0.00008 -0.00004 2.13472 D1 1.57080 0.00311 0.00000 0.00000 -0.00000 1.57080 D2 -1.52574 0.00108 0.00276 0.00046 0.00321 -1.52252 D3 -1.52737 0.00108 0.00266 0.00107 0.00373 -1.52364 D4 1.65928 -0.00095 0.00542 0.00153 0.00694 1.66623 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.004205 0.001800 NO RMS Displacement 0.002539 0.001200 NO Predicted change in Energy=-9.495706D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.177596 -0.673854 0.254477 2 6 0 -0.009082 0.030797 1.212580 3 6 0 1.295895 -0.030106 2.011005 4 8 0 2.226616 0.673455 1.725779 5 1 0 -0.759031 0.782934 1.534966 6 1 0 1.348895 -0.783226 2.824835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201203 0.000000 3 C 2.381381 1.531064 0.000000 4 O 3.124133 2.382169 1.201081 0.000000 5 H 2.024833 1.109985 2.260613 2.993741 0.000000 6 H 2.991467 2.259668 1.110098 2.024904 2.925743 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 33.6320007 5.2406049 5.0258866 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6279017870 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.69D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000938 -0.001146 0.000841 Rot= 1.000000 0.000047 0.000002 -0.000278 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890612529 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000910902 -0.001551791 0.001368268 2 6 0.000967327 0.002805624 -0.001413706 3 6 0.000655115 -0.002950410 -0.001340028 4 8 -0.000748302 0.001652393 0.001367257 5 1 0.000017219 0.000022519 0.000025780 6 1 0.000019542 0.000021666 -0.000007571 ------------------------------------------------------------------- Cartesian Forces: Max 0.002950410 RMS 0.001333493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003308175 RMS 0.000987349 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.04D-06 DEPred=-9.50D-07 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.08D-03 DXNew= 6.9780D-01 2.7245D-02 Trust test= 1.10D+00 RLast= 9.08D-03 DXMaxT set to 4.15D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95326 R2 0.03473 0.22519 R3 0.02721 0.00629 0.31552 R4 -0.04518 0.06208 0.00624 0.98488 R5 0.01650 -0.00171 -0.00772 0.00763 0.32441 A1 0.02939 0.02366 -0.01707 0.01088 -0.01231 A2 0.01798 -0.01591 -0.00535 0.01165 -0.00377 A3 -0.03254 -0.00839 0.01363 -0.01176 0.00779 A4 -0.01162 -0.00225 0.00245 0.02290 -0.00700 A5 -0.00118 0.00960 -0.00155 -0.02459 0.00518 A6 0.01344 -0.01986 -0.00313 0.01080 -0.00215 D1 -0.00232 0.00188 -0.00086 0.00438 -0.00259 D2 0.00108 -0.00243 0.00073 -0.00358 0.00253 D3 0.00003 0.00274 -0.00081 0.00593 -0.00295 D4 0.00344 -0.00157 0.00078 -0.00203 0.00217 A1 A2 A3 A4 A5 A1 0.20927 A2 -0.01326 0.16641 A3 0.01292 0.01043 0.14580 A4 -0.03522 -0.00033 0.00858 0.18740 A5 0.01129 0.00269 -0.01281 0.02317 0.14378 A6 -0.00885 0.00815 0.00620 -0.00852 0.00876 D1 -0.00543 0.00522 0.00399 -0.01480 0.00929 D2 0.00650 -0.00186 -0.00728 -0.00519 0.00787 D3 -0.00318 0.00201 0.00615 0.00693 -0.00849 D4 0.00875 -0.00507 -0.00512 0.01654 -0.00992 A6 D1 D2 D3 D4 A6 0.16989 D1 0.00364 0.05518 D2 0.00273 0.00320 0.03469 D3 -0.00302 0.00622 -0.03146 0.03614 D4 -0.00394 -0.04144 -0.00429 -0.00586 0.03561 ITU= 1 1 0 Eigenvalues --- 0.01476 0.06329 0.10582 0.14920 0.17020 Eigenvalues --- 0.20094 0.24721 0.31483 0.32956 0.93216 Eigenvalues --- 1.019681000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.35751965D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04964 -0.04964 Iteration 1 RMS(Cart)= 0.00035962 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26995 -0.00005 -0.00001 -0.00007 -0.00009 2.26986 R2 2.89329 -0.00000 -0.00004 -0.00005 -0.00009 2.89320 R3 2.09757 0.00001 0.00002 0.00007 0.00009 2.09766 R4 2.26971 0.00006 0.00001 0.00006 0.00007 2.26978 R5 2.09778 -0.00002 0.00000 -0.00004 -0.00004 2.09774 A1 2.10852 0.00011 -0.00005 0.00042 0.00037 2.10889 A2 2.13457 0.00003 0.00001 0.00009 0.00010 2.13467 A3 2.03909 -0.00004 0.00003 -0.00052 -0.00049 2.03860 A4 2.10986 -0.00002 -0.00010 -0.00025 -0.00035 2.10951 A5 2.03755 0.00008 0.00010 0.00027 0.00037 2.03792 A6 2.13472 0.00004 -0.00000 -0.00001 -0.00001 2.13471 D1 1.57080 0.00331 -0.00000 0.00000 -0.00000 1.57080 D2 -1.52252 0.00110 0.00016 -0.00030 -0.00014 -1.52266 D3 -1.52364 0.00111 0.00019 0.00024 0.00042 -1.52322 D4 1.66623 -0.00110 0.00034 -0.00006 0.00028 1.66651 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000734 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-5.950457D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2012 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.5311 -DE/DX = 0.0 ! ! R3 R(2,5) 1.11 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2011 -DE/DX = 0.0001 ! ! R5 R(3,6) 1.1101 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.8093 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 122.3018 -DE/DX = 0.0 ! ! A3 A(3,2,5) 116.8312 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.8863 -DE/DX = 0.0 ! ! A5 A(2,3,6) 116.7429 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 122.3103 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 90.0 -DE/DX = 0.0033 ! ! D2 D(1,2,3,6) -87.2342 -DE/DX = 0.0011 ! ! D3 D(5,2,3,4) -87.2981 -DE/DX = 0.0011 ! ! D4 D(5,2,3,6) 95.4677 -DE/DX = -0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01189707 RMS(Int)= 0.00811526 Iteration 2 RMS(Cart)= 0.00014564 RMS(Int)= 0.00811378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00811378 Iteration 1 RMS(Cart)= 0.00297910 RMS(Int)= 0.00202860 Iteration 2 RMS(Cart)= 0.00074514 RMS(Int)= 0.00221060 Iteration 3 RMS(Cart)= 0.00018631 RMS(Int)= 0.00230669 Iteration 4 RMS(Cart)= 0.00004658 RMS(Int)= 0.00233333 Iteration 5 RMS(Cart)= 0.00001165 RMS(Int)= 0.00234014 Iteration 6 RMS(Cart)= 0.00000291 RMS(Int)= 0.00234186 Iteration 7 RMS(Cart)= 0.00000073 RMS(Int)= 0.00234229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.190188 -0.685257 0.262021 2 6 0 -0.003444 0.036483 1.203844 3 6 0 1.300941 -0.036164 2.002165 4 8 0 2.225054 0.685070 1.740337 5 1 0 -0.752587 0.785483 1.535446 6 1 0 1.345920 -0.785615 2.819829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201172 0.000000 3 C 2.381782 1.531017 0.000000 4 O 3.145887 2.382161 1.201132 0.000000 5 H 2.025089 1.110035 2.260511 2.986371 0.000000 6 H 2.985310 2.260096 1.110079 2.025116 2.919199 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 34.3836122 5.1830571 5.0045678 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5572645136 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.69D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002880 -0.006075 0.004220 Rot= 0.999999 0.000556 -0.000002 -0.001055 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890762796 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000724431 -0.000480351 0.000097052 2 6 0.000089025 -0.001713610 0.000773701 3 6 -0.000776923 0.001660888 0.000337187 4 8 0.000247155 0.000514026 0.000664582 5 1 0.000844368 0.001105126 -0.000770169 6 1 0.000320805 -0.001086079 -0.001102353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713610 RMS 0.000868456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001859538 RMS 0.000750388 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95326 R2 0.03473 0.22519 R3 0.02721 0.00629 0.31552 R4 -0.04518 0.06208 0.00624 0.98488 R5 0.01650 -0.00171 -0.00772 0.00763 0.32441 A1 0.02939 0.02366 -0.01707 0.01088 -0.01231 A2 0.01798 -0.01591 -0.00535 0.01165 -0.00377 A3 -0.03254 -0.00839 0.01363 -0.01176 0.00779 A4 -0.01162 -0.00225 0.00245 0.02290 -0.00700 A5 -0.00118 0.00960 -0.00155 -0.02459 0.00518 A6 0.01344 -0.01986 -0.00313 0.01080 -0.00215 D1 -0.00232 0.00188 -0.00086 0.00438 -0.00259 D2 0.00108 -0.00243 0.00073 -0.00358 0.00253 D3 0.00003 0.00274 -0.00081 0.00593 -0.00295 D4 0.00344 -0.00157 0.00078 -0.00203 0.00217 A1 A2 A3 A4 A5 A1 0.20927 A2 -0.01326 0.16641 A3 0.01292 0.01043 0.14580 A4 -0.03522 -0.00033 0.00858 0.18740 A5 0.01129 0.00269 -0.01281 0.02317 0.14378 A6 -0.00885 0.00815 0.00620 -0.00852 0.00876 D1 -0.00543 0.00522 0.00399 -0.01480 0.00929 D2 0.00650 -0.00186 -0.00728 -0.00519 0.00787 D3 -0.00318 0.00201 0.00615 0.00693 -0.00849 D4 0.00875 -0.00507 -0.00512 0.01654 -0.00992 A6 D1 D2 D3 D4 A6 0.16989 D1 0.00364 0.05518 D2 0.00273 0.00320 0.03469 D3 -0.00302 0.00622 -0.03146 0.03614 D4 -0.00394 -0.04144 -0.00429 -0.00586 0.03561 ITU= 0 Eigenvalues --- 0.01475 0.06358 0.10581 0.14920 0.17021 Eigenvalues --- 0.20079 0.24719 0.31483 0.32956 0.93216 Eigenvalues --- 1.019681000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.19325824D-04 EMin= 1.47483718D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03292414 RMS(Int)= 0.00100611 Iteration 2 RMS(Cart)= 0.00080714 RMS(Int)= 0.00030938 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00030938 Iteration 1 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26989 0.00033 0.00000 -0.00007 -0.00007 2.26982 R2 2.89320 -0.00028 0.00000 -0.00052 -0.00052 2.89269 R3 2.09766 -0.00005 0.00000 -0.00051 -0.00051 2.09715 R4 2.26981 0.00035 0.00000 0.00080 0.00080 2.27061 R5 2.09775 -0.00007 0.00000 -0.00123 -0.00123 2.09651 A1 2.10923 0.00085 0.00000 -0.00292 -0.00344 2.10579 A2 2.13500 -0.00014 0.00000 0.00199 0.00147 2.13647 A3 2.03894 -0.00071 0.00000 0.00063 0.00011 2.03905 A4 2.10985 0.00079 0.00000 -0.00741 -0.00787 2.10198 A5 2.03827 -0.00066 0.00000 0.00578 0.00532 2.04359 A6 2.13505 -0.00014 0.00000 0.00133 0.00087 2.13591 D1 1.63363 0.00027 0.00000 0.00000 0.00000 1.63363 D2 -1.50172 0.00106 0.00000 0.05492 0.05491 -1.44680 D3 -1.50227 0.00107 0.00000 0.05853 0.05852 -1.44375 D4 1.64557 0.00186 0.00000 0.11345 0.11343 1.75900 Item Value Threshold Converged? Maximum Force 0.001950 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 0.052631 0.001800 NO RMS Displacement 0.032919 0.001200 NO Predicted change in Energy=-1.627668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.189036 -0.697070 0.276897 2 6 0 -0.011328 0.030136 1.216216 3 6 0 1.292564 -0.032121 2.015694 4 8 0 2.207634 0.698215 1.745526 5 1 0 -0.741195 0.813334 1.508568 6 1 0 1.367056 -0.812493 2.800741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201136 0.000000 3 C 2.379224 1.530744 0.000000 4 O 3.138108 2.377035 1.201555 0.000000 5 H 2.025639 1.109763 2.260121 2.960573 0.000000 6 H 2.967243 2.262894 1.109427 2.025411 2.959349 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 34.1979681 5.1978304 5.0347376 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6323526938 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.69D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.012396 -0.018792 0.017138 Rot= 0.999993 0.001547 -0.000034 -0.003520 Ang= 0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890928214 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001081521 -0.002086241 0.001544676 2 6 0.001052664 0.003699093 -0.001263630 3 6 0.001195487 -0.003204883 -0.001963552 4 8 -0.001133683 0.001731072 0.001858866 5 1 -0.000027887 -0.000045338 -0.000145904 6 1 -0.000005060 -0.000093703 -0.000030455 ------------------------------------------------------------------- Cartesian Forces: Max 0.003699093 RMS 0.001626574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004054336 RMS 0.001216501 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 27 out of 101 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= -1.65D-04 DEPred=-1.63D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 6.9780D-01 4.1799D-01 Trust test= 1.02D+00 RLast= 1.39D-01 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95298 R2 0.03489 0.22529 R3 0.02726 0.00625 0.31551 R4 -0.04532 0.06177 0.00629 0.98561 R5 0.01652 -0.00165 -0.00772 0.00749 0.32443 A1 0.02898 0.02325 -0.01696 0.01200 -0.01254 A2 0.01814 -0.01593 -0.00539 0.01156 -0.00375 A3 -0.03212 -0.00800 0.01351 -0.01285 0.00801 A4 -0.01219 -0.00221 0.00257 0.02322 -0.00708 A5 -0.00073 0.00965 -0.00165 -0.02501 0.00527 A6 0.01353 -0.01981 -0.00316 0.01064 -0.00211 D1 0.00033 0.00239 -0.00145 0.00153 -0.00198 D2 0.00133 -0.00238 0.00068 -0.00386 0.00259 D3 0.00029 0.00274 -0.00086 0.00576 -0.00291 D4 0.00129 -0.00203 0.00126 0.00037 0.00166 A1 A2 A3 A4 A5 A1 0.21085 A2 -0.01330 0.16635 A3 0.01140 0.01046 0.14726 A4 -0.03506 -0.00013 0.00846 0.18669 A5 0.01090 0.00256 -0.01246 0.02362 0.14355 A6 -0.00907 0.00815 0.00641 -0.00850 0.00878 D1 -0.00842 0.00457 0.00672 -0.01255 0.00831 D2 0.00621 -0.00192 -0.00701 -0.00499 0.00778 D3 -0.00330 0.00193 0.00625 0.00722 -0.00867 D4 0.01133 -0.00456 -0.00748 0.01478 -0.00920 A6 D1 D2 D3 D4 A6 0.16991 D1 0.00390 0.05182 D2 0.00276 0.00293 0.03468 D3 -0.00302 0.00537 -0.03153 0.03602 D4 -0.00417 -0.03918 -0.00412 -0.00521 0.03417 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01422 0.06317 0.10702 0.14950 0.17058 Eigenvalues --- 0.20116 0.24736 0.31494 0.32960 0.93211 Eigenvalues --- 1.020211000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.48142904D-06 EMin= 1.42166107D-02 Quartic linear search produced a step of 0.04283. Iteration 1 RMS(Cart)= 0.00232855 RMS(Int)= 0.00001498 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00001430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001430 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26982 0.00022 -0.00000 0.00035 0.00034 2.27016 R2 2.89269 0.00004 -0.00002 0.00053 0.00051 2.89320 R3 2.09715 -0.00005 -0.00002 -0.00042 -0.00044 2.09671 R4 2.27061 -0.00023 0.00003 -0.00021 -0.00018 2.27043 R5 2.09651 0.00004 -0.00005 -0.00002 -0.00007 2.09644 A1 2.10579 -0.00018 -0.00015 -0.00185 -0.00202 2.10377 A2 2.13647 0.00003 0.00006 -0.00048 -0.00044 2.13603 A3 2.03905 0.00031 0.00000 0.00233 0.00231 2.04136 A4 2.10198 0.00017 -0.00034 0.00011 -0.00024 2.10174 A5 2.04359 -0.00005 0.00023 -0.00014 0.00006 2.04365 A6 2.13591 0.00003 0.00004 -0.00006 -0.00004 2.13587 D1 1.63363 0.00405 0.00000 0.00000 0.00000 1.63363 D2 -1.44680 0.00142 0.00235 0.00154 0.00389 -1.44291 D3 -1.44375 0.00137 0.00251 0.00001 0.00251 -1.44124 D4 1.75900 -0.00127 0.00486 0.00155 0.00640 1.76540 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.004215 0.001800 NO RMS Displacement 0.002328 0.001200 NO Predicted change in Energy=-1.001054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.188162 -0.697748 0.278502 2 6 0 -0.012084 0.030705 1.217393 3 6 0 1.292312 -0.031735 2.016554 4 8 0 2.207245 0.698363 1.745705 5 1 0 -0.742020 0.814771 1.506337 6 1 0 1.368405 -0.814356 2.799151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201317 0.000000 3 C 2.378277 1.531015 0.000000 4 O 3.136843 2.377037 1.201460 0.000000 5 H 2.025352 1.109529 2.261725 2.961252 0.000000 6 H 2.964822 2.263148 1.109389 2.025270 2.962991 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 34.1585059 5.2003741 5.0380758 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6378437404 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.70D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000045 -0.001323 0.001392 Rot= 1.000000 0.000258 0.000012 -0.000031 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890929438 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001122513 -0.002021137 0.001748459 2 6 0.001228629 0.003594629 -0.001599294 3 6 0.001046826 -0.003411692 -0.002029959 4 8 -0.001081997 0.001898123 0.001878075 5 1 -0.000031452 -0.000001467 -0.000014364 6 1 -0.000039493 -0.000058458 0.000017083 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594629 RMS 0.001675878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004233249 RMS 0.001264057 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.22D-06 DEPred=-1.00D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-03 DXNew= 7.0298D-01 2.5581D-02 Trust test= 1.22D+00 RLast= 8.53D-03 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95318 R2 0.04351 0.23193 R3 0.02469 0.00269 0.31703 R4 -0.03743 0.05745 0.00609 0.97183 R5 0.01121 -0.00304 -0.00633 0.01271 0.32360 A1 0.04127 0.02012 -0.01833 -0.00607 -0.00665 A2 0.01764 -0.01845 -0.00455 0.00979 -0.00233 A3 -0.03621 -0.00150 0.01237 -0.00168 0.00265 A4 -0.02249 -0.00300 0.00472 0.03512 -0.00987 A5 0.00710 0.01056 -0.00337 -0.03376 0.00720 A6 0.01012 -0.02201 -0.00187 0.01275 -0.00183 D1 -0.00117 -0.00674 0.00152 -0.00526 0.00324 D2 -0.00034 -0.00333 0.00127 -0.00270 0.00265 D3 0.00149 0.00155 -0.00073 0.00316 -0.00179 D4 0.00232 0.00496 -0.00098 0.00572 -0.00237 A1 A2 A3 A4 A5 A1 0.18797 A2 -0.01625 0.16660 A3 0.02700 0.01116 0.13933 A4 -0.02088 0.00251 -0.00288 0.17897 A5 0.00058 0.00053 -0.00400 0.02911 0.13967 A6 -0.00720 0.00912 0.00362 -0.00871 0.00882 D1 -0.01954 0.00542 0.00960 -0.00273 0.00080 D2 0.00730 -0.00145 -0.00844 -0.00524 0.00791 D3 -0.00682 0.00169 0.00821 0.00967 -0.01049 D4 0.02002 -0.00518 -0.00983 0.00716 -0.00338 A6 D1 D2 D3 D4 A6 0.17061 D1 0.00745 0.05464 D2 0.00305 0.00466 0.03480 D3 -0.00249 0.00443 -0.03126 0.03555 D4 -0.00689 -0.04123 -0.00544 -0.00446 0.03565 ITU= 1 1 0 Eigenvalues --- 0.01491 0.05887 0.11018 0.12671 0.17111 Eigenvalues --- 0.18947 0.24717 0.31528 0.32876 0.93507 Eigenvalues --- 1.006201000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.85504225D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17856 -0.17856 Iteration 1 RMS(Cart)= 0.00077619 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27016 0.00002 0.00006 0.00005 0.00011 2.27027 R2 2.89320 -0.00007 0.00009 -0.00025 -0.00015 2.89305 R3 2.09671 0.00002 -0.00008 0.00002 -0.00005 2.09665 R4 2.27043 -0.00009 -0.00003 -0.00011 -0.00014 2.27029 R5 2.09644 0.00005 -0.00001 0.00018 0.00017 2.09661 A1 2.10377 -0.00005 -0.00036 -0.00047 -0.00083 2.10294 A2 2.13603 0.00008 -0.00008 0.00004 -0.00004 2.13599 A3 2.04136 0.00014 0.00041 0.00047 0.00088 2.04224 A4 2.10174 0.00014 -0.00004 0.00068 0.00064 2.10237 A5 2.04365 -0.00004 0.00001 -0.00084 -0.00083 2.04282 A6 2.13587 0.00007 -0.00001 0.00014 0.00013 2.13601 D1 1.63363 0.00423 0.00000 0.00000 -0.00000 1.63363 D2 -1.44291 0.00143 0.00069 0.00035 0.00104 -1.44187 D3 -1.44124 0.00140 0.00045 -0.00059 -0.00014 -1.44138 D4 1.76540 -0.00140 0.00114 -0.00025 0.00090 1.76630 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.001352 0.001800 YES RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-1.803374D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2013 -DE/DX = 0.0 ! ! R2 R(2,3) 1.531 -DE/DX = -0.0001 ! ! R3 R(2,5) 1.1095 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2015 -DE/DX = -0.0001 ! ! R5 R(3,6) 1.1094 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 120.5374 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 122.3855 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 116.9611 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 120.4206 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 117.0926 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.3766 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 93.6 -DE/DX = 0.0042 ! ! D2 D(1,2,3,6) -82.6729 -DE/DX = 0.0014 ! ! D3 D(5,2,3,4) -82.577 -DE/DX = 0.0014 ! ! D4 D(5,2,3,6) 101.15 -DE/DX = -0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01203855 RMS(Int)= 0.00811880 Iteration 2 RMS(Cart)= 0.00014871 RMS(Int)= 0.00811723 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00811723 Iteration 1 RMS(Cart)= 0.00301499 RMS(Int)= 0.00203042 Iteration 2 RMS(Cart)= 0.00075439 RMS(Int)= 0.00221262 Iteration 3 RMS(Cart)= 0.00018868 RMS(Int)= 0.00230886 Iteration 4 RMS(Cart)= 0.00004719 RMS(Int)= 0.00233555 Iteration 5 RMS(Cart)= 0.00001180 RMS(Int)= 0.00234237 Iteration 6 RMS(Cart)= 0.00000295 RMS(Int)= 0.00234409 Iteration 7 RMS(Cart)= 0.00000074 RMS(Int)= 0.00234452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.200515 -0.709365 0.287255 2 6 0 -0.006383 0.036640 1.208738 3 6 0 1.297734 -0.036916 2.007255 4 8 0 2.206280 0.709545 1.760889 5 1 0 -0.736736 0.817085 1.506206 6 1 0 1.365317 -0.816988 2.793299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201392 0.000000 3 C 2.378095 1.530935 0.000000 4 O 3.158728 2.377719 1.201398 0.000000 5 H 2.025691 1.109502 2.262617 2.955972 0.000000 6 H 2.956969 2.262979 1.109479 2.025683 2.957267 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 34.9491078 5.1430402 5.0160643 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5665067329 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.69D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002312 -0.006447 0.004873 Rot= 0.999999 0.000741 0.000010 -0.000898 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891158745 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000952729 -0.000884739 0.000534836 2 6 0.000355936 -0.000927219 0.000441754 3 6 -0.000554622 0.000944225 -0.000159831 4 8 -0.000011117 0.000879382 0.001106419 5 1 0.000860665 0.001034641 -0.000791899 6 1 0.000301866 -0.001046289 -0.001131280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131280 RMS 0.000791776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001509840 RMS 0.000822798 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95318 R2 0.04351 0.23193 R3 0.02469 0.00269 0.31703 R4 -0.03743 0.05745 0.00609 0.97183 R5 0.01121 -0.00304 -0.00633 0.01271 0.32360 A1 0.04127 0.02012 -0.01833 -0.00607 -0.00665 A2 0.01764 -0.01845 -0.00455 0.00979 -0.00233 A3 -0.03621 -0.00150 0.01237 -0.00168 0.00265 A4 -0.02249 -0.00300 0.00472 0.03512 -0.00987 A5 0.00710 0.01056 -0.00337 -0.03376 0.00720 A6 0.01012 -0.02201 -0.00187 0.01275 -0.00183 D1 -0.00117 -0.00674 0.00152 -0.00526 0.00324 D2 -0.00034 -0.00333 0.00127 -0.00270 0.00265 D3 0.00149 0.00155 -0.00073 0.00316 -0.00179 D4 0.00232 0.00496 -0.00098 0.00572 -0.00237 A1 A2 A3 A4 A5 A1 0.18797 A2 -0.01625 0.16660 A3 0.02700 0.01116 0.13933 A4 -0.02088 0.00251 -0.00288 0.17897 A5 0.00058 0.00053 -0.00400 0.02911 0.13967 A6 -0.00720 0.00912 0.00362 -0.00871 0.00882 D1 -0.01954 0.00542 0.00960 -0.00273 0.00080 D2 0.00730 -0.00145 -0.00844 -0.00524 0.00791 D3 -0.00682 0.00169 0.00821 0.00967 -0.01049 D4 0.02002 -0.00518 -0.00983 0.00716 -0.00338 A6 D1 D2 D3 D4 A6 0.17061 D1 0.00745 0.05464 D2 0.00305 0.00466 0.03480 D3 -0.00249 0.00443 -0.03126 0.03555 D4 -0.00689 -0.04123 -0.00544 -0.00446 0.03565 ITU= 0 Eigenvalues --- 0.01489 0.05906 0.11018 0.12669 0.17111 Eigenvalues --- 0.18933 0.24716 0.31529 0.32876 0.93507 Eigenvalues --- 1.006201000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.09618267D-04 EMin= 1.48918817D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03215121 RMS(Int)= 0.00096522 Iteration 2 RMS(Cart)= 0.00077637 RMS(Int)= 0.00030005 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00030005 Iteration 1 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27030 0.00029 0.00000 0.00056 0.00056 2.27086 R2 2.89305 -0.00036 0.00000 -0.00230 -0.00230 2.89075 R3 2.09666 -0.00005 0.00000 -0.00058 -0.00058 2.09607 R4 2.27031 0.00031 0.00000 -0.00029 -0.00029 2.27003 R5 2.09661 -0.00005 0.00000 0.00025 0.00025 2.09686 A1 2.10352 0.00079 0.00000 -0.00819 -0.00861 2.09490 A2 2.13656 -0.00011 0.00000 0.00168 0.00125 2.13782 A3 2.04283 -0.00069 0.00000 0.00531 0.00489 2.04772 A4 2.10294 0.00085 0.00000 -0.00159 -0.00211 2.10084 A5 2.04340 -0.00073 0.00000 -0.00197 -0.00248 2.04092 A6 2.13657 -0.00012 0.00000 0.00227 0.00176 2.13833 D1 1.69646 0.00121 0.00000 0.00000 0.00000 1.69646 D2 -1.42092 0.00137 0.00000 0.05825 0.05824 -1.36269 D3 -1.42043 0.00136 0.00000 0.05293 0.05293 -1.36751 D4 1.74537 0.00151 0.00000 0.11119 0.11116 1.85653 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.050693 0.001800 NO RMS Displacement 0.032154 0.001200 NO Predicted change in Energy=-1.575806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.196575 -0.722155 0.306171 2 6 0 -0.014257 0.033339 1.222710 3 6 0 1.290055 -0.030317 2.019430 4 8 0 2.193206 0.720381 1.766913 5 1 0 -0.728738 0.842010 1.479381 6 1 0 1.382006 -0.843258 2.769037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201688 0.000000 3 C 2.371490 1.529720 0.000000 4 O 3.150512 2.375095 1.201247 0.000000 5 H 2.026384 1.109195 2.264538 2.938575 0.000000 6 H 2.927847 2.260332 1.109612 2.026639 2.993090 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 34.7815489 5.1603584 5.0484382 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6631392637 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.68D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.008511 -0.021192 0.019069 Rot= 0.999993 0.002574 0.000071 -0.002732 Ang= 0.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891318474 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001517067 -0.002095793 0.002072151 2 6 0.001266239 0.003906557 -0.002301327 3 6 0.000941666 -0.004490478 -0.001623217 4 8 -0.001019876 0.002492581 0.002060707 5 1 0.000126323 -0.000010247 -0.000079407 6 1 0.000202714 0.000197380 -0.000128906 ------------------------------------------------------------------- Cartesian Forces: Max 0.004490478 RMS 0.001950113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004881692 RMS 0.001471356 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 28 out of 101 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= -1.60D-04 DEPred=-1.58D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 7.0298D-01 4.0991D-01 Trust test= 1.01D+00 RLast= 1.37D-01 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95327 R2 0.04308 0.23317 R3 0.02479 0.00251 0.31704 R4 -0.03776 0.05791 0.00612 0.97153 R5 0.01143 -0.00348 -0.00630 0.01272 0.32369 A1 0.04102 0.01998 -0.01813 -0.00694 -0.00629 A2 0.01767 -0.01841 -0.00458 0.00991 -0.00239 A3 -0.03623 -0.00086 0.01215 -0.00090 0.00221 A4 -0.02197 -0.00470 0.00502 0.03428 -0.00918 A5 0.00664 0.01233 -0.00373 -0.03269 0.00641 A6 0.01025 -0.02205 -0.00194 0.01305 -0.00194 D1 -0.00158 -0.00255 0.00025 -0.00088 0.00065 D2 -0.00032 -0.00310 0.00117 -0.00233 0.00246 D3 0.00140 0.00201 -0.00085 0.00355 -0.00204 D4 0.00267 0.00146 0.00007 0.00210 -0.00023 A1 A2 A3 A4 A5 A1 0.18654 A2 -0.01608 0.16658 A3 0.02788 0.01106 0.13902 A4 -0.02108 0.00250 -0.00350 0.18119 A5 0.00113 0.00050 -0.00358 0.02689 0.14180 A6 -0.00665 0.00905 0.00323 -0.00850 0.00847 D1 -0.01504 0.00495 0.00845 -0.00714 0.00421 D2 0.00778 -0.00150 -0.00865 -0.00542 0.00798 D3 -0.00649 0.00166 0.00819 0.00914 -0.01002 D4 0.01633 -0.00479 -0.00891 0.01085 -0.00625 A6 D1 D2 D3 D4 A6 0.17040 D1 0.00539 0.05165 D2 0.00285 0.00369 0.03466 D3 -0.00266 0.00468 -0.03130 0.03562 D4 -0.00520 -0.03894 -0.00466 -0.00469 0.03392 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01427 0.05890 0.11194 0.12726 0.17175 Eigenvalues --- 0.18972 0.24801 0.31513 0.32877 0.93460 Eigenvalues --- 1.006301000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.04658832D-06 EMin= 1.42717129D-02 Quartic linear search produced a step of 0.03615. Iteration 1 RMS(Cart)= 0.00297089 RMS(Int)= 0.00001401 Iteration 2 RMS(Cart)= 0.00000668 RMS(Int)= 0.00001218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001218 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27086 -0.00003 0.00002 -0.00023 -0.00021 2.27065 R2 2.89075 0.00034 -0.00008 0.00100 0.00092 2.89167 R3 2.09607 -0.00011 -0.00002 -0.00017 -0.00020 2.09588 R4 2.27003 0.00036 -0.00001 0.00054 0.00053 2.27056 R5 2.09686 -0.00021 0.00001 -0.00080 -0.00079 2.09607 A1 2.09490 0.00034 -0.00031 0.00097 0.00064 2.09554 A2 2.13782 -0.00004 0.00005 -0.00019 -0.00016 2.13766 A3 2.04772 -0.00008 0.00018 -0.00100 -0.00084 2.04687 A4 2.10084 -0.00021 -0.00008 -0.00299 -0.00309 2.09775 A5 2.04092 0.00046 -0.00009 0.00372 0.00361 2.04453 A6 2.13833 -0.00000 0.00006 -0.00070 -0.00066 2.13767 D1 1.69646 0.00488 0.00000 0.00000 -0.00000 1.69646 D2 -1.36269 0.00163 0.00211 -0.00030 0.00180 -1.36088 D3 -1.36751 0.00172 0.00191 0.00307 0.00498 -1.36252 D4 1.85653 -0.00153 0.00402 0.00277 0.00678 1.86332 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000217 0.000300 YES Maximum Displacement 0.005999 0.001800 NO RMS Displacement 0.002971 0.001200 NO Predicted change in Energy=-2.197000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.197246 -0.721922 0.305908 2 6 0 -0.015005 0.032524 1.223177 3 6 0 1.289217 -0.031493 2.020947 4 8 0 2.190556 0.721292 1.766833 5 1 0 -0.727006 0.844028 1.477345 6 1 0 1.385181 -0.844429 2.769434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201576 0.000000 3 C 2.372261 1.530205 0.000000 4 O 3.149407 2.373701 1.201529 0.000000 5 H 2.026107 1.109092 2.264331 2.934456 0.000000 6 H 2.930536 2.262847 1.109192 2.026159 2.996950 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 34.7379518 5.1621950 5.0512657 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6639380086 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.68D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002189 0.000411 0.000608 Rot= 1.000000 -0.000313 -0.000044 -0.000344 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891321231 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001516119 -0.002285782 0.002069913 2 6 0.001454765 0.004082019 -0.002156608 3 6 0.001208108 -0.004167309 -0.002094203 4 8 -0.001244070 0.002326748 0.002226643 5 1 0.000056830 -0.000021445 -0.000007536 6 1 0.000040487 0.000065770 -0.000038210 ------------------------------------------------------------------- Cartesian Forces: Max 0.004167309 RMS 0.001977377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005062122 RMS 0.001512020 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.76D-06 DEPred=-2.20D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-02 DXNew= 7.0298D-01 3.0015D-02 Trust test= 1.26D+00 RLast= 1.00D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95699 R2 0.03840 0.22110 R3 0.02582 0.00713 0.31537 R4 -0.04560 0.04999 0.00981 0.97045 R5 0.01478 0.00354 -0.00908 0.01679 0.31967 A1 0.03922 0.00600 -0.01326 -0.01924 0.00226 A2 0.01946 -0.01559 -0.00576 0.01116 -0.00395 A3 -0.03485 0.00548 0.00986 0.00420 -0.00160 A4 -0.01704 0.00615 0.00076 0.04076 -0.01542 A5 -0.00024 0.00469 -0.00026 -0.03432 0.01041 A6 0.01192 -0.01757 -0.00365 0.01605 -0.00456 D1 0.00406 0.00334 -0.00247 0.00009 -0.00240 D2 0.00108 -0.00082 0.00022 -0.00127 0.00118 D3 0.00119 0.00137 -0.00061 0.00310 -0.00166 D4 -0.00179 -0.00279 0.00208 0.00174 0.00192 A1 A2 A3 A4 A5 A1 0.17271 A2 -0.01235 0.16601 A3 0.03453 0.00944 0.13590 A4 -0.00803 0.00006 -0.00935 0.17153 A5 -0.01030 0.00179 0.00120 0.03324 0.13974 A6 -0.00150 0.00800 0.00089 -0.01254 0.01136 D1 -0.00602 0.00400 0.00470 -0.01199 0.00555 D2 0.01076 -0.00197 -0.00995 -0.00740 0.00907 D3 -0.00721 0.00181 0.00852 0.00972 -0.01046 D4 0.00957 -0.00415 -0.00613 0.01430 -0.00694 A6 D1 D2 D3 D4 A6 0.16874 D1 0.00316 0.05082 D2 0.00199 0.00289 0.03428 D3 -0.00242 0.00502 -0.03118 0.03559 D4 -0.00359 -0.03859 -0.00412 -0.00493 0.03386 ITU= 1 1 0 Eigenvalues --- 0.01506 0.05331 0.11136 0.11540 0.17207 Eigenvalues --- 0.18417 0.23010 0.30854 0.32873 0.92759 Eigenvalues --- 1.015181000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.27900590D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19757 -0.19757 Iteration 1 RMS(Cart)= 0.00105494 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000080 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27065 0.00009 -0.00004 0.00002 -0.00002 2.27063 R2 2.89167 0.00013 0.00018 0.00036 0.00054 2.89221 R3 2.09588 -0.00005 -0.00004 -0.00008 -0.00011 2.09576 R4 2.27056 0.00005 0.00011 0.00003 0.00014 2.27070 R5 2.09607 -0.00007 -0.00016 -0.00018 -0.00033 2.09574 A1 2.09554 0.00023 0.00013 0.00102 0.00115 2.09669 A2 2.13766 0.00004 -0.00003 -0.00006 -0.00009 2.13756 A3 2.04687 -0.00001 -0.00017 -0.00097 -0.00114 2.04573 A4 2.09775 0.00001 -0.00061 -0.00033 -0.00094 2.09681 A5 2.04453 0.00018 0.00071 0.00042 0.00113 2.04566 A6 2.13767 0.00007 -0.00013 -0.00003 -0.00016 2.13751 D1 1.69646 0.00506 -0.00000 0.00000 -0.00000 1.69646 D2 -1.36088 0.00168 0.00036 -0.00074 -0.00038 -1.36127 D3 -1.36252 0.00171 0.00098 0.00016 0.00114 -1.36138 D4 1.86332 -0.00167 0.00134 -0.00058 0.00076 1.86408 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.001806 0.001800 NO RMS Displacement 0.001055 0.001200 YES Predicted change in Energy=-2.963811D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.198051 -0.721683 0.305202 2 6 0 -0.015087 0.031985 1.222954 3 6 0 1.289109 -0.031941 2.021317 4 8 0 2.189790 0.721644 1.766895 5 1 0 -0.726050 0.844287 1.477212 6 1 0 1.385986 -0.844291 2.770062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201566 0.000000 3 C 2.373277 1.530489 0.000000 4 O 3.149846 2.373391 1.201602 0.000000 5 H 2.025994 1.109031 2.263779 2.932761 0.000000 6 H 2.932532 2.263716 1.109016 2.025981 2.997241 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 34.7413837 5.1607068 5.0499632 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6563738672 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.69D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000879 0.000624 -0.000161 Rot= 1.000000 -0.000203 -0.000025 -0.000116 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891321538 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001445699 -0.002299720 0.002139038 2 6 0.001506349 0.004109071 -0.002105039 3 6 0.001238131 -0.004072363 -0.002304342 4 8 -0.001299136 0.002268823 0.002265584 5 1 0.000000078 -0.000005086 -0.000001357 6 1 0.000000277 -0.000000725 0.000006116 ------------------------------------------------------------------- Cartesian Forces: Max 0.004109071 RMS 0.001985144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005088420 RMS 0.001518106 Search for a local minimum. Step number 4 out of a maximum of 25 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.07D-07 DEPred=-2.96D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.69D-03 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95371 R2 0.03155 0.21920 R3 0.02831 0.00828 0.31483 R4 -0.04801 0.05655 0.00769 0.98062 R5 0.01810 0.00281 -0.00903 0.01161 0.32124 A1 0.03304 0.00204 -0.01164 -0.01446 0.00260 A2 0.02154 -0.01542 -0.00596 0.00871 -0.00343 A3 -0.03197 0.00490 0.01002 -0.00104 0.00005 A4 -0.01111 0.00928 -0.00084 0.03730 -0.01604 A5 -0.00642 0.00455 0.00040 -0.02788 0.00914 A6 0.01295 -0.01706 -0.00387 0.01509 -0.00451 D1 0.00213 0.00131 -0.00138 -0.00121 -0.00091 D2 0.00167 -0.00062 0.00013 -0.00189 0.00127 D3 0.00018 0.00070 -0.00027 0.00342 -0.00141 D4 -0.00028 -0.00123 0.00123 0.00275 0.00077 A1 A2 A3 A4 A5 A1 0.16834 A2 -0.01153 0.16603 A3 0.03417 0.00989 0.13814 A4 -0.00281 -0.00063 -0.01052 0.16833 A5 -0.01351 0.00159 0.00088 0.03418 0.14183 A6 -0.00089 0.00793 0.00105 -0.01331 0.01172 D1 -0.00988 0.00422 0.00712 -0.01129 0.00620 D2 0.01104 -0.00204 -0.00984 -0.00776 0.00926 D3 -0.00832 0.00198 0.00895 0.01026 -0.01063 D4 0.01260 -0.00427 -0.00802 0.01379 -0.00757 A6 D1 D2 D3 D4 A6 0.16865 D1 0.00391 0.05065 D2 0.00197 0.00297 0.03424 D3 -0.00224 0.00508 -0.03110 0.03552 D4 -0.00418 -0.03827 -0.00416 -0.00499 0.03345 ITU= 0 1 1 0 Eigenvalues --- 0.01436 0.05202 0.11135 0.11781 0.17281 Eigenvalues --- 0.18150 0.22776 0.30893 0.32920 0.92706 Eigenvalues --- 1.021141000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.80756039D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12046 -0.16111 0.04064 Iteration 1 RMS(Cart)= 0.00008883 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27063 0.00003 0.00001 0.00002 0.00003 2.27066 R2 2.89221 0.00001 0.00003 0.00000 0.00003 2.89224 R3 2.09576 -0.00000 -0.00001 -0.00001 -0.00001 2.09575 R4 2.27070 -0.00003 -0.00000 -0.00002 -0.00003 2.27067 R5 2.09574 0.00000 -0.00001 0.00002 0.00001 2.09575 A1 2.09669 0.00009 0.00011 -0.00003 0.00008 2.09677 A2 2.13756 0.00008 -0.00000 -0.00003 -0.00004 2.13753 A3 2.04573 0.00009 -0.00010 0.00007 -0.00004 2.04570 A4 2.09681 0.00008 0.00001 -0.00006 -0.00005 2.09677 A5 2.04566 0.00009 -0.00001 0.00006 0.00005 2.04570 A6 2.13751 0.00009 0.00001 0.00001 0.00001 2.13752 D1 1.69646 0.00509 -0.00000 0.00000 -0.00000 1.69646 D2 -1.36127 0.00170 -0.00012 -0.00005 -0.00017 -1.36144 D3 -1.36138 0.00170 -0.00007 0.00001 -0.00005 -1.36144 D4 1.86408 -0.00170 -0.00018 -0.00004 -0.00022 1.86385 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000185 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-2.196518D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2016 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5305 -DE/DX = 0.0 ! ! R3 R(2,5) 1.109 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2016 -DE/DX = 0.0 ! ! R5 R(3,6) 1.109 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.1314 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 122.4735 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 117.2119 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 120.1386 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 117.2075 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 122.4701 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 97.2 -DE/DX = 0.0051 ! ! D2 D(1,2,3,6) -77.9948 -DE/DX = 0.0017 ! ! D3 D(5,2,3,4) -78.0014 -DE/DX = 0.0017 ! ! D4 D(5,2,3,6) 106.8037 -DE/DX = -0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01215958 RMS(Int)= 0.00812354 Iteration 2 RMS(Cart)= 0.00015177 RMS(Int)= 0.00812189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00812189 Iteration 1 RMS(Cart)= 0.00304686 RMS(Int)= 0.00203322 Iteration 2 RMS(Cart)= 0.00076289 RMS(Int)= 0.00221573 Iteration 3 RMS(Cart)= 0.00019093 RMS(Int)= 0.00231222 Iteration 4 RMS(Cart)= 0.00004778 RMS(Int)= 0.00233900 Iteration 5 RMS(Cart)= 0.00001196 RMS(Int)= 0.00234585 Iteration 6 RMS(Cart)= 0.00000299 RMS(Int)= 0.00234758 Iteration 7 RMS(Cart)= 0.00000075 RMS(Int)= 0.00234801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.211257 -0.732724 0.313576 2 6 0 -0.009099 0.037255 1.213629 3 6 0 1.294696 -0.037256 2.011764 4 8 0 2.188225 0.732720 1.782440 5 1 0 -0.720393 0.846303 1.477145 6 1 0 1.383524 -0.846297 2.765088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201595 0.000000 3 C 2.373903 1.530508 0.000000 4 O 3.172160 2.373910 1.201601 0.000000 5 H 2.026436 1.109027 2.264306 2.926801 0.000000 6 H 2.926796 2.264307 1.109024 2.026434 2.991682 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 35.5783774 5.1027742 5.0260347 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5794008098 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.68D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002877 -0.005427 0.004612 Rot= 0.999999 0.000531 -0.000003 -0.000895 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891619404 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001229528 -0.001203893 0.000883858 2 6 0.000587059 -0.000308164 0.000097437 3 6 -0.000345386 0.000314711 -0.000480211 4 8 -0.000235842 0.001198710 0.001497767 5 1 0.000910155 0.000958966 -0.000817347 6 1 0.000313541 -0.000960331 -0.001181503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001497767 RMS 0.000856632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002033173 RMS 0.000958257 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95371 R2 0.03155 0.21920 R3 0.02831 0.00828 0.31483 R4 -0.04801 0.05655 0.00769 0.98062 R5 0.01810 0.00281 -0.00903 0.01161 0.32124 A1 0.03304 0.00204 -0.01164 -0.01446 0.00260 A2 0.02154 -0.01542 -0.00596 0.00871 -0.00343 A3 -0.03197 0.00490 0.01002 -0.00104 0.00005 A4 -0.01111 0.00928 -0.00084 0.03730 -0.01604 A5 -0.00642 0.00455 0.00040 -0.02788 0.00914 A6 0.01295 -0.01706 -0.00387 0.01509 -0.00451 D1 0.00213 0.00131 -0.00138 -0.00121 -0.00091 D2 0.00167 -0.00062 0.00013 -0.00189 0.00127 D3 0.00018 0.00070 -0.00027 0.00342 -0.00141 D4 -0.00028 -0.00123 0.00123 0.00275 0.00077 A1 A2 A3 A4 A5 A1 0.16834 A2 -0.01153 0.16603 A3 0.03417 0.00989 0.13814 A4 -0.00281 -0.00063 -0.01052 0.16833 A5 -0.01351 0.00159 0.00088 0.03418 0.14183 A6 -0.00089 0.00793 0.00105 -0.01331 0.01172 D1 -0.00988 0.00422 0.00712 -0.01129 0.00620 D2 0.01104 -0.00204 -0.00984 -0.00776 0.00926 D3 -0.00832 0.00198 0.00895 0.01026 -0.01063 D4 0.01260 -0.00427 -0.00802 0.01379 -0.00757 A6 D1 D2 D3 D4 A6 0.16865 D1 0.00391 0.05065 D2 0.00197 0.00297 0.03424 D3 -0.00224 0.00508 -0.03110 0.03552 D4 -0.00418 -0.03827 -0.00416 -0.00499 0.03345 ITU= 0 Eigenvalues --- 0.01432 0.05198 0.11142 0.11780 0.17281 Eigenvalues --- 0.18137 0.22776 0.30893 0.32919 0.92707 Eigenvalues --- 1.021131000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.10279906D-04 EMin= 1.43191899D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03259419 RMS(Int)= 0.00100814 Iteration 2 RMS(Cart)= 0.00081245 RMS(Int)= 0.00031282 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00031282 Iteration 1 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000616 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27069 0.00032 0.00000 0.00048 0.00048 2.27117 R2 2.89224 -0.00034 0.00000 -0.00063 -0.00063 2.89161 R3 2.09576 -0.00008 0.00000 -0.00096 -0.00096 2.09480 R4 2.27070 0.00031 0.00000 0.00015 0.00015 2.27085 R5 2.09575 -0.00008 0.00000 -0.00080 -0.00080 2.09495 A1 2.09756 0.00086 0.00000 -0.00515 -0.00565 2.09191 A2 2.13832 -0.00011 0.00000 0.00102 0.00052 2.13884 A3 2.04650 -0.00074 0.00000 0.00196 0.00146 2.04796 A4 2.09757 0.00086 0.00000 -0.00556 -0.00605 2.09151 A5 2.04651 -0.00074 0.00000 0.00211 0.00162 2.04813 A6 2.13831 -0.00011 0.00000 0.00129 0.00080 2.13911 D1 1.75929 0.00203 0.00000 0.00000 0.00000 1.75929 D2 -1.34048 0.00162 0.00000 0.05666 0.05665 -1.28383 D3 -1.34048 0.00162 0.00000 0.05703 0.05702 -1.28346 D4 1.84294 0.00121 0.00000 0.11370 0.11366 1.95660 Item Value Threshold Converged? Maximum Force 0.001889 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.052954 0.001800 NO RMS Displacement 0.032576 0.001200 NO Predicted change in Energy=-1.578767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.209885 -0.743762 0.330589 2 6 0 -0.017533 0.032839 1.227436 3 6 0 1.286310 -0.032945 2.025624 4 8 0 2.172060 0.743862 1.788863 5 1 0 -0.708444 0.870881 1.449123 6 1 0 1.403188 -0.870874 2.742007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201849 0.000000 3 C 2.370022 1.530176 0.000000 4 O 3.164371 2.369614 1.201680 0.000000 5 H 2.026512 1.108520 2.264574 2.903250 0.000000 6 H 2.903980 2.264745 1.108599 2.026578 3.027251 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 35.3979088 5.1179110 5.0568676 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6621921980 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.67D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.011828 -0.017990 0.019116 Rot= 0.999994 0.001762 -0.000012 -0.002968 Ang= 0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891777766 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001626514 -0.002390755 0.002576260 2 6 0.001717963 0.004189097 -0.002499227 3 6 0.001224770 -0.004372248 -0.002631370 4 8 -0.001330959 0.002542896 0.002592728 5 1 0.000028822 0.000045959 0.000010708 6 1 -0.000014082 -0.000014948 -0.000049098 ------------------------------------------------------------------- Cartesian Forces: Max 0.004372248 RMS 0.002163473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005686579 RMS 0.001698157 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 29 out of 101 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= -1.58D-04 DEPred=-1.58D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 7.0298D-01 4.1846D-01 Trust test= 1.00D+00 RLast= 1.39D-01 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95402 R2 0.03150 0.21908 R3 0.02824 0.00829 0.31484 R4 -0.04809 0.05674 0.00771 0.98040 R5 0.01810 0.00278 -0.00903 0.01165 0.32123 A1 0.03338 0.00215 -0.01171 -0.01476 0.00263 A2 0.02146 -0.01550 -0.00595 0.00886 -0.00345 A3 -0.03219 0.00461 0.01006 -0.00055 -0.00002 A4 -0.01091 0.00951 -0.00088 0.03691 -0.01598 A5 -0.00668 0.00431 0.00045 -0.02744 0.00908 A6 0.01287 -0.01711 -0.00385 0.01520 -0.00453 D1 0.00067 0.00048 -0.00109 0.00058 -0.00112 D2 0.00156 -0.00070 0.00015 -0.00173 0.00125 D3 0.00008 0.00061 -0.00025 0.00359 -0.00143 D4 0.00097 -0.00057 0.00099 0.00128 0.00093 A1 A2 A3 A4 A5 A1 0.16849 A2 -0.01150 0.16598 A3 0.03433 0.00972 0.13752 A4 -0.00292 -0.00050 -0.01003 0.16795 A5 -0.01343 0.00146 0.00039 0.03456 0.14145 A6 -0.00090 0.00791 0.00095 -0.01323 0.01165 D1 -0.01010 0.00384 0.00555 -0.01013 0.00514 D2 0.01104 -0.00208 -0.01001 -0.00763 0.00914 D3 -0.00829 0.00193 0.00876 0.01041 -0.01077 D4 0.01285 -0.00399 -0.00679 0.01290 -0.00677 A6 D1 D2 D3 D4 A6 0.16864 D1 0.00377 0.04875 D2 0.00195 0.00268 0.03420 D3 -0.00227 0.00467 -0.03114 0.03546 D4 -0.00408 -0.03707 -0.00395 -0.00468 0.03277 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01448 0.05206 0.11133 0.11682 0.17226 Eigenvalues --- 0.18159 0.22777 0.30892 0.32919 0.92711 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.38689091D-07 EMin= 1.44779120D-02 Quartic linear search produced a step of 0.02316. Iteration 1 RMS(Cart)= 0.00066171 RMS(Int)= 0.00000741 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000740 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27117 -0.00012 0.00001 -0.00014 -0.00013 2.27104 R2 2.89161 -0.00007 -0.00001 -0.00029 -0.00031 2.89131 R3 2.09480 0.00002 -0.00002 0.00011 0.00009 2.09489 R4 2.27085 0.00015 0.00000 0.00013 0.00013 2.27098 R5 2.09495 -0.00002 -0.00002 -0.00002 -0.00003 2.09491 A1 2.09191 0.00014 -0.00013 0.00015 0.00001 2.09192 A2 2.13884 0.00015 0.00001 0.00022 0.00022 2.13907 A3 2.04796 0.00006 0.00003 -0.00034 -0.00032 2.04764 A4 2.09151 0.00019 -0.00014 0.00050 0.00035 2.09186 A5 2.04813 0.00004 0.00004 -0.00050 -0.00048 2.04765 A6 2.13911 0.00011 0.00002 0.00001 0.00001 2.13912 D1 1.75929 0.00569 0.00000 0.00000 -0.00000 1.75929 D2 -1.28383 0.00192 0.00131 -0.00004 0.00127 -1.28256 D3 -1.28346 0.00192 0.00132 -0.00035 0.00097 -1.28249 D4 1.95660 -0.00185 0.00263 -0.00039 0.00224 1.95884 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.001373 0.001800 YES RMS Displacement 0.000662 0.001200 YES Predicted change in Energy=-1.410664D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2018 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.5302 -DE/DX = -0.0001 ! ! R3 R(2,5) 1.1085 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2017 -DE/DX = 0.0002 ! ! R5 R(3,6) 1.1086 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.8577 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 122.5467 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 117.3397 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 119.8349 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 117.349 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.562 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 100.8 -DE/DX = 0.0057 ! ! D2 D(1,2,3,6) -73.5581 -DE/DX = 0.0019 ! ! D3 D(5,2,3,4) -73.5369 -DE/DX = 0.0019 ! ! D4 D(5,2,3,6) 112.105 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01225801 RMS(Int)= 0.00812918 Iteration 2 RMS(Cart)= 0.00015473 RMS(Int)= 0.00812744 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00812744 Iteration 1 RMS(Cart)= 0.00307400 RMS(Int)= 0.00203678 Iteration 2 RMS(Cart)= 0.00077041 RMS(Int)= 0.00221971 Iteration 3 RMS(Cart)= 0.00019299 RMS(Int)= 0.00231653 Iteration 4 RMS(Cart)= 0.00004834 RMS(Int)= 0.00234342 Iteration 5 RMS(Cart)= 0.00001211 RMS(Int)= 0.00235031 Iteration 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.00235205 Iteration 7 RMS(Cart)= 0.00000076 RMS(Int)= 0.00235248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.223273 -0.754946 0.339859 2 6 0 -0.011501 0.037635 1.218086 3 6 0 1.291843 -0.037651 2.015940 4 8 0 2.170221 0.754960 1.805082 5 1 0 -0.702690 0.873184 1.448384 6 1 0 1.401098 -0.873182 2.736292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201796 0.000000 3 C 2.370514 1.530015 0.000000 4 O 3.186770 2.370449 1.201766 0.000000 5 H 2.027184 1.108567 2.264929 2.897383 0.000000 6 H 2.897491 2.264944 1.108582 2.027202 3.022321 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 36.2850168 5.0605284 5.0323438 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5864473147 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.66D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003021 -0.005739 0.005220 Rot= 0.999999 0.000591 0.000009 -0.000894 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892134431 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001452700 -0.001419817 0.001240895 2 6 0.000791154 0.000152487 -0.000246207 3 6 -0.000182206 -0.000185291 -0.000808231 4 8 -0.000405285 0.001446797 0.001853530 5 1 0.000931258 0.000884006 -0.000828364 6 1 0.000317779 -0.000878182 -0.001211622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001853530 RMS 0.000985020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002737818 RMS 0.001101958 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95402 R2 0.03150 0.21908 R3 0.02824 0.00829 0.31484 R4 -0.04809 0.05674 0.00771 0.98040 R5 0.01810 0.00278 -0.00903 0.01165 0.32123 A1 0.03338 0.00215 -0.01171 -0.01476 0.00263 A2 0.02146 -0.01550 -0.00595 0.00886 -0.00345 A3 -0.03219 0.00461 0.01006 -0.00055 -0.00002 A4 -0.01091 0.00951 -0.00088 0.03691 -0.01598 A5 -0.00668 0.00431 0.00045 -0.02744 0.00908 A6 0.01287 -0.01711 -0.00385 0.01520 -0.00453 D1 0.00067 0.00048 -0.00109 0.00058 -0.00112 D2 0.00156 -0.00070 0.00015 -0.00173 0.00125 D3 0.00008 0.00061 -0.00025 0.00359 -0.00143 D4 0.00097 -0.00057 0.00099 0.00128 0.00093 A1 A2 A3 A4 A5 A1 0.16849 A2 -0.01150 0.16598 A3 0.03433 0.00972 0.13752 A4 -0.00292 -0.00050 -0.01003 0.16795 A5 -0.01343 0.00146 0.00039 0.03456 0.14145 A6 -0.00090 0.00791 0.00095 -0.01323 0.01165 D1 -0.01010 0.00384 0.00555 -0.01013 0.00514 D2 0.01104 -0.00208 -0.01001 -0.00763 0.00914 D3 -0.00829 0.00193 0.00876 0.01041 -0.01077 D4 0.01285 -0.00399 -0.00679 0.01290 -0.00677 A6 D1 D2 D3 D4 A6 0.16864 D1 0.00377 0.04875 D2 0.00195 0.00268 0.03420 D3 -0.00227 0.00467 -0.03114 0.03546 D4 -0.00408 -0.03707 -0.00395 -0.00468 0.03277 ITU= 0 Eigenvalues --- 0.01443 0.05199 0.11139 0.11682 0.17226 Eigenvalues --- 0.18145 0.22778 0.30892 0.32919 0.92712 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.97677381D-04 EMin= 1.44283846D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03147756 RMS(Int)= 0.00095264 Iteration 2 RMS(Cart)= 0.00076903 RMS(Int)= 0.00029771 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00029771 Iteration 1 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000676 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27107 0.00029 0.00000 0.00028 0.00028 2.27135 R2 2.89131 -0.00034 0.00000 -0.00092 -0.00092 2.89039 R3 2.09489 -0.00009 0.00000 -0.00082 -0.00082 2.09407 R4 2.27101 0.00033 0.00000 0.00028 0.00028 2.27129 R5 2.09492 -0.00009 0.00000 -0.00082 -0.00082 2.09410 A1 2.09292 0.00090 0.00000 -0.00470 -0.00517 2.08776 A2 2.14007 -0.00010 0.00000 0.00098 0.00051 2.14058 A3 2.04866 -0.00075 0.00000 0.00078 0.00031 2.04897 A4 2.09286 0.00090 0.00000 -0.00471 -0.00518 2.08768 A5 2.04866 -0.00075 0.00000 0.00079 0.00032 2.04899 A6 2.14013 -0.00010 0.00000 0.00099 0.00052 2.14064 D1 1.82212 0.00274 0.00000 0.00000 0.00000 1.82212 D2 -1.26160 0.00184 0.00000 0.05530 0.05528 -1.20632 D3 -1.26152 0.00184 0.00000 0.05532 0.05530 -1.20622 D4 1.93794 0.00094 0.00000 0.11061 0.11058 2.04852 Item Value Threshold Converged? Maximum Force 0.001848 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.051564 0.001800 NO RMS Displacement 0.031461 0.001200 NO Predicted change in Energy=-1.512348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.222467 -0.765255 0.356778 2 6 0 -0.019800 0.033515 1.231745 3 6 0 1.283453 -0.033537 2.029544 4 8 0 2.154772 0.765274 1.812056 5 1 0 -0.689808 0.895605 1.421098 6 1 0 1.419546 -0.895602 2.712422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201946 0.000000 3 C 2.366718 1.529526 0.000000 4 O 3.179877 2.366642 1.201914 0.000000 5 H 2.027225 1.108135 2.264348 2.874277 0.000000 6 H 2.874413 2.264372 1.108151 2.027245 3.053737 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 36.1354446 5.0739305 5.0608846 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6672005646 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.65D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.011669 -0.016850 0.019152 Rot= 0.999995 0.001673 -0.000000 -0.002737 Ang= 0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892284838 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001871799 -0.002575776 0.002785924 2 6 0.001942277 0.004467323 -0.002736166 3 6 0.001509020 -0.004502759 -0.002964600 4 8 -0.001587602 0.002604428 0.002928851 5 1 0.000027722 0.000024431 0.000011589 6 1 -0.000019618 -0.000017647 -0.000025596 ------------------------------------------------------------------- Cartesian Forces: Max 0.004502759 RMS 0.002337390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006240246 RMS 0.001863220 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 30 out of 101 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= -1.50D-04 DEPred=-1.51D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 7.0376D-01 4.0693D-01 Trust test= 9.95D-01 RLast= 1.36D-01 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95403 R2 0.03152 0.21902 R3 0.02823 0.00829 0.31485 R4 -0.04812 0.05681 0.00772 0.98032 R5 0.01809 0.00277 -0.00902 0.01166 0.32123 A1 0.03334 0.00227 -0.01172 -0.01492 0.00264 A2 0.02148 -0.01555 -0.00595 0.00892 -0.00346 A3 -0.03212 0.00442 0.01006 -0.00033 -0.00005 A4 -0.01095 0.00964 -0.00088 0.03674 -0.01597 A5 -0.00661 0.00413 0.00045 -0.02722 0.00906 A6 0.01289 -0.01717 -0.00385 0.01527 -0.00453 D1 0.00065 0.00006 -0.00100 0.00117 -0.00112 D2 0.00157 -0.00076 0.00015 -0.00166 0.00124 D3 0.00011 0.00055 -0.00025 0.00366 -0.00144 D4 0.00103 -0.00027 0.00089 0.00082 0.00093 A1 A2 A3 A4 A5 A1 0.16824 A2 -0.01139 0.16594 A3 0.03473 0.00955 0.13692 A4 -0.00321 -0.00038 -0.00960 0.16764 A5 -0.01303 0.00130 -0.00021 0.03499 0.14086 A6 -0.00077 0.00786 0.00077 -0.01310 0.01147 D1 -0.00925 0.00345 0.00408 -0.00914 0.00368 D2 0.01116 -0.00212 -0.01018 -0.00750 0.00896 D3 -0.00817 0.00188 0.00857 0.01054 -0.01095 D4 0.01224 -0.00370 -0.00569 0.01217 -0.00567 A6 D1 D2 D3 D4 A6 0.16859 D1 0.00330 0.04667 D2 0.00190 0.00226 0.03415 D3 -0.00233 0.00423 -0.03120 0.03541 D4 -0.00372 -0.03585 -0.00364 -0.00435 0.03220 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01481 0.05211 0.11128 0.11551 0.17154 Eigenvalues --- 0.18165 0.22777 0.30891 0.32919 0.92704 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.65170430D-07 EMin= 1.48119580D-02 Quartic linear search produced a step of 0.01138. Iteration 1 RMS(Cart)= 0.00039281 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000341 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27135 -0.00000 0.00000 -0.00004 -0.00004 2.27131 R2 2.89039 -0.00003 -0.00001 -0.00014 -0.00015 2.89024 R3 2.09407 0.00000 -0.00001 0.00007 0.00006 2.09413 R4 2.27129 0.00005 0.00000 0.00002 0.00002 2.27131 R5 2.09410 -0.00000 -0.00001 0.00004 0.00003 2.09413 A1 2.08776 0.00022 -0.00006 0.00057 0.00050 2.08826 A2 2.14058 0.00014 0.00001 0.00007 0.00007 2.14065 A3 2.04897 0.00007 0.00000 -0.00060 -0.00061 2.04836 A4 2.08768 0.00023 -0.00006 0.00062 0.00056 2.08824 A5 2.04899 0.00007 0.00000 -0.00061 -0.00061 2.04838 A6 2.14064 0.00013 0.00001 0.00002 0.00002 2.14066 D1 1.82212 0.00624 0.00000 0.00000 -0.00000 1.82212 D2 -1.20632 0.00210 0.00063 -0.00030 0.00033 -1.20599 D3 -1.20622 0.00209 0.00063 -0.00036 0.00026 -1.20595 D4 2.04852 -0.00205 0.00126 -0.00066 0.00060 2.04912 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000623 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-9.592203D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2019 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5295 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1081 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2019 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1082 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.6196 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 122.6461 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 117.3972 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 119.6155 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 117.3982 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 122.6498 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 104.4 -DE/DX = 0.0062 ! ! D2 D(1,2,3,6) -69.117 -DE/DX = 0.0021 ! ! D3 D(5,2,3,4) -69.1112 -DE/DX = 0.0021 ! ! D4 D(5,2,3,6) 117.3717 -DE/DX = -0.002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01233260 RMS(Int)= 0.00813500 Iteration 2 RMS(Cart)= 0.00015751 RMS(Int)= 0.00813319 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00813319 Iteration 1 RMS(Cart)= 0.00309554 RMS(Int)= 0.00204057 Iteration 2 RMS(Cart)= 0.00077662 RMS(Int)= 0.00222395 Iteration 3 RMS(Cart)= 0.00019474 RMS(Int)= 0.00232112 Iteration 4 RMS(Cart)= 0.00004883 RMS(Int)= 0.00234814 Iteration 5 RMS(Cart)= 0.00001224 RMS(Int)= 0.00235507 Iteration 6 RMS(Cart)= 0.00000307 RMS(Int)= 0.00235682 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00235726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.236398 -0.775951 0.365976 2 6 0 -0.013473 0.037949 1.221860 3 6 0 1.289359 -0.037960 2.019407 4 8 0 2.152971 0.775954 1.828661 5 1 0 -0.684318 0.897334 1.420513 6 1 0 1.417555 -0.897325 2.707226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201943 0.000000 3 C 2.367784 1.529450 0.000000 4 O 3.202646 2.367771 1.201942 0.000000 5 H 2.027946 1.108169 2.264696 2.869063 0.000000 6 H 2.869102 2.264706 1.108169 2.027949 3.048656 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 37.0772786 5.0341726 5.0162562 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5853826559 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.64D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003068 -0.004960 0.005067 Rot= 1.000000 0.000496 0.000002 -0.000798 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892685346 A.U. after 11 cycles NFock= 11 Conv=0.87D-09 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001646979 -0.001564286 0.001500636 2 6 0.000969003 0.000470927 -0.000497380 3 6 0.000000718 -0.000470465 -0.001088612 4 8 -0.000586080 0.001563962 0.002149204 5 1 0.000944470 0.000809370 -0.000839961 6 1 0.000318868 -0.000809507 -0.001223886 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149204 RMS 0.001109105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003271808 RMS 0.001223181 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95403 R2 0.03152 0.21902 R3 0.02823 0.00829 0.31485 R4 -0.04812 0.05681 0.00772 0.98032 R5 0.01809 0.00277 -0.00902 0.01166 0.32123 A1 0.03334 0.00227 -0.01172 -0.01492 0.00264 A2 0.02148 -0.01555 -0.00595 0.00892 -0.00346 A3 -0.03212 0.00442 0.01006 -0.00033 -0.00005 A4 -0.01095 0.00964 -0.00088 0.03674 -0.01597 A5 -0.00661 0.00413 0.00045 -0.02722 0.00906 A6 0.01289 -0.01717 -0.00385 0.01527 -0.00453 D1 0.00065 0.00006 -0.00100 0.00117 -0.00112 D2 0.00157 -0.00076 0.00015 -0.00166 0.00124 D3 0.00011 0.00055 -0.00025 0.00366 -0.00144 D4 0.00103 -0.00027 0.00089 0.00082 0.00093 A1 A2 A3 A4 A5 A1 0.16824 A2 -0.01139 0.16594 A3 0.03473 0.00955 0.13692 A4 -0.00321 -0.00038 -0.00960 0.16764 A5 -0.01303 0.00130 -0.00021 0.03499 0.14086 A6 -0.00077 0.00786 0.00077 -0.01310 0.01147 D1 -0.00925 0.00345 0.00408 -0.00914 0.00368 D2 0.01116 -0.00212 -0.01018 -0.00750 0.00896 D3 -0.00817 0.00188 0.00857 0.01054 -0.01095 D4 0.01224 -0.00370 -0.00569 0.01217 -0.00567 A6 D1 D2 D3 D4 A6 0.16859 D1 0.00330 0.04667 D2 0.00190 0.00226 0.03415 D3 -0.00233 0.00423 -0.03120 0.03541 D4 -0.00372 -0.03585 -0.00364 -0.00435 0.03220 ITU= 0 Eigenvalues --- 0.01475 0.05200 0.11134 0.11551 0.17154 Eigenvalues --- 0.18149 0.22778 0.30891 0.32919 0.92704 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.82806273D-04 EMin= 1.47526844D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03000966 RMS(Int)= 0.00087780 Iteration 2 RMS(Cart)= 0.00070921 RMS(Int)= 0.00027605 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00027605 Iteration 1 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000637 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27134 0.00030 0.00000 0.00022 0.00022 2.27156 R2 2.89024 -0.00033 0.00000 -0.00103 -0.00103 2.88921 R3 2.09414 -0.00009 0.00000 -0.00071 -0.00071 2.09343 R4 2.27134 0.00030 0.00000 0.00024 0.00024 2.27158 R5 2.09414 -0.00009 0.00000 -0.00072 -0.00072 2.09342 A1 2.08944 0.00094 0.00000 -0.00371 -0.00414 2.08530 A2 2.14183 -0.00009 0.00000 0.00077 0.00033 2.14217 A3 2.04955 -0.00076 0.00000 -0.00056 -0.00100 2.04856 A4 2.08942 0.00094 0.00000 -0.00370 -0.00414 2.08528 A5 2.04957 -0.00076 0.00000 -0.00055 -0.00098 2.04859 A6 2.14184 -0.00010 0.00000 0.00076 0.00032 2.14216 D1 1.88495 0.00327 0.00000 0.00000 0.00000 1.88496 D2 -1.18501 0.00200 0.00000 0.05312 0.05310 -1.13191 D3 -1.18498 0.00200 0.00000 0.05313 0.05312 -1.13186 D4 2.02824 0.00072 0.00000 0.10625 0.10622 2.13446 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.049517 0.001800 NO RMS Displacement 0.030003 0.001200 NO Predicted change in Energy=-1.434246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.236469 -0.785464 0.382333 2 6 0 -0.021494 0.033980 1.235118 3 6 0 1.281193 -0.033998 2.032577 4 8 0 2.138436 0.785469 1.836166 5 1 0 -0.670650 0.917416 1.394310 6 1 0 1.434680 -0.917403 2.683139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202058 0.000000 3 C 2.364594 1.528906 0.000000 4 O 3.197129 2.364591 1.202068 0.000000 5 H 2.027909 1.107794 2.263243 2.846685 0.000000 6 H 2.846728 2.263258 1.107788 2.027907 3.075721 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 36.9717667 5.0587707 5.0266724 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6581982857 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.62D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.011499 -0.015411 0.018868 Rot= 0.999996 0.001531 0.000000 -0.002502 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892827171 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002020269 -0.002619272 0.002994144 2 6 0.002099947 0.004553387 -0.002949142 3 6 0.001681800 -0.004540081 -0.003211768 4 8 -0.001758078 0.002608853 0.003161929 5 1 0.000014544 0.000013470 0.000012101 6 1 -0.000017944 -0.000016357 -0.000007264 ------------------------------------------------------------------- Cartesian Forces: Max 0.004553387 RMS 0.002442673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006595407 RMS 0.001969576 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 31 out of 101 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= -1.42D-04 DEPred=-1.43D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 7.0376D-01 3.9072D-01 Trust test= 9.89D-01 RLast= 1.30D-01 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95400 R2 0.03155 0.21898 R3 0.02822 0.00830 0.31485 R4 -0.04814 0.05683 0.00771 0.98031 R5 0.01809 0.00278 -0.00902 0.01165 0.32124 A1 0.03324 0.00239 -0.01172 -0.01498 0.00263 A2 0.02152 -0.01561 -0.00595 0.00895 -0.00346 A3 -0.03199 0.00427 0.01006 -0.00024 -0.00004 A4 -0.01104 0.00975 -0.00089 0.03668 -0.01598 A5 -0.00647 0.00396 0.00045 -0.02712 0.00906 A6 0.01294 -0.01723 -0.00385 0.01530 -0.00453 D1 0.00093 -0.00027 -0.00092 0.00128 -0.00102 D2 0.00162 -0.00081 0.00015 -0.00163 0.00124 D3 0.00015 0.00050 -0.00026 0.00369 -0.00144 D4 0.00084 -0.00004 0.00081 0.00078 0.00081 A1 A2 A3 A4 A5 A1 0.16793 A2 -0.01125 0.16588 A3 0.03513 0.00938 0.13640 A4 -0.00350 -0.00025 -0.00921 0.16736 A5 -0.01261 0.00112 -0.00075 0.03540 0.14029 A6 -0.00063 0.00779 0.00058 -0.01296 0.01127 D1 -0.00831 0.00301 0.00283 -0.00826 0.00234 D2 0.01129 -0.00218 -0.01035 -0.00738 0.00879 D3 -0.00804 0.00182 0.00840 0.01067 -0.01113 D4 0.01157 -0.00337 -0.00479 0.01156 -0.00469 A6 D1 D2 D3 D4 A6 0.16852 D1 0.00281 0.04458 D2 0.00184 0.00180 0.03410 D3 -0.00239 0.00375 -0.03125 0.03535 D4 -0.00335 -0.03470 -0.00328 -0.00398 0.03177 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01524 0.05216 0.11123 0.11429 0.17085 Eigenvalues --- 0.18170 0.22777 0.30890 0.32920 0.92698 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.42560263D-07 EMin= 1.52375351D-02 Quartic linear search produced a step of 0.00308. Iteration 1 RMS(Cart)= 0.00039482 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000086 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27156 0.00002 0.00000 -0.00001 -0.00001 2.27155 R2 2.88921 -0.00002 -0.00000 -0.00011 -0.00012 2.88910 R3 2.09343 0.00000 -0.00000 0.00006 0.00006 2.09349 R4 2.27158 0.00001 0.00000 -0.00002 -0.00001 2.27156 R5 2.09342 0.00001 -0.00000 0.00007 0.00006 2.09348 A1 2.08530 0.00024 -0.00001 0.00057 0.00056 2.08586 A2 2.14217 0.00016 0.00000 0.00000 0.00000 2.14217 A3 2.04856 0.00011 -0.00000 -0.00053 -0.00054 2.04802 A4 2.08528 0.00024 -0.00001 0.00058 0.00057 2.08585 A5 2.04859 0.00011 -0.00000 -0.00055 -0.00055 2.04803 A6 2.14216 0.00016 0.00000 0.00001 0.00000 2.14217 D1 1.88496 0.00660 0.00000 0.00000 -0.00000 1.88496 D2 -1.13191 0.00221 0.00016 -0.00031 -0.00015 -1.13206 D3 -1.13186 0.00221 0.00016 -0.00034 -0.00018 -1.13204 D4 2.13446 -0.00218 0.00033 -0.00066 -0.00033 2.13413 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000620 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-6.930104D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2021 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1078 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2021 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1078 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.4789 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 122.7373 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 117.3736 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 119.4779 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 117.3753 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 122.7368 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) 108.0 -DE/DX = 0.0066 ! ! D2 D(1,2,3,6) -64.8536 -DE/DX = 0.0022 ! ! D3 D(5,2,3,4) -64.8511 -DE/DX = 0.0022 ! ! D4 D(5,2,3,6) 122.2953 -DE/DX = -0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01238485 RMS(Int)= 0.00814040 Iteration 2 RMS(Cart)= 0.00016012 RMS(Int)= 0.00813853 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00813853 Iteration 1 RMS(Cart)= 0.00311142 RMS(Int)= 0.00204414 Iteration 2 RMS(Cart)= 0.00078139 RMS(Int)= 0.00222796 Iteration 3 RMS(Cart)= 0.00019613 RMS(Int)= 0.00232547 Iteration 4 RMS(Cart)= 0.00004922 RMS(Int)= 0.00235261 Iteration 5 RMS(Cart)= 0.00001235 RMS(Int)= 0.00235958 Iteration 6 RMS(Cart)= 0.00000310 RMS(Int)= 0.00236134 Iteration 7 RMS(Cart)= 0.00000078 RMS(Int)= 0.00236178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.250577 -0.795679 0.391724 2 6 0 -0.014956 0.038172 1.224877 3 6 0 1.287341 -0.038180 2.022099 4 8 0 2.136502 0.795678 1.853004 5 1 0 -0.665546 0.918813 1.393656 6 1 0 1.432932 -0.918804 2.678283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202069 0.000000 3 C 2.365823 1.528846 0.000000 4 O 3.219613 2.365826 1.202076 0.000000 5 H 2.028682 1.107827 2.263746 2.842118 0.000000 6 H 2.842132 2.263752 1.107823 2.028681 3.070947 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 37.9555227 5.0315259 4.9704180 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5758793926 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.61D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003073 -0.004402 0.005040 Rot= 1.000000 0.000439 0.000000 -0.000712 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.893256659 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001792852 -0.001615383 0.001699211 2 6 0.001094489 0.000626664 -0.000698749 3 6 0.000133771 -0.000617039 -0.001293613 4 8 -0.000706695 0.001607392 0.002370280 5 1 0.000951042 0.000739229 -0.000845948 6 1 0.000320246 -0.000740862 -0.001231181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002370280 RMS 0.001199472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003634327 RMS 0.001310340 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95400 R2 0.03155 0.21898 R3 0.02822 0.00830 0.31485 R4 -0.04814 0.05683 0.00771 0.98031 R5 0.01809 0.00278 -0.00902 0.01165 0.32124 A1 0.03324 0.00239 -0.01172 -0.01498 0.00263 A2 0.02152 -0.01561 -0.00595 0.00895 -0.00346 A3 -0.03199 0.00427 0.01006 -0.00024 -0.00004 A4 -0.01104 0.00975 -0.00089 0.03668 -0.01598 A5 -0.00647 0.00396 0.00045 -0.02712 0.00906 A6 0.01294 -0.01723 -0.00385 0.01530 -0.00453 D1 0.00093 -0.00027 -0.00092 0.00128 -0.00102 D2 0.00162 -0.00081 0.00015 -0.00163 0.00124 D3 0.00015 0.00050 -0.00026 0.00369 -0.00144 D4 0.00084 -0.00004 0.00081 0.00078 0.00081 A1 A2 A3 A4 A5 A1 0.16793 A2 -0.01125 0.16588 A3 0.03513 0.00938 0.13640 A4 -0.00350 -0.00025 -0.00921 0.16736 A5 -0.01261 0.00112 -0.00075 0.03540 0.14029 A6 -0.00063 0.00779 0.00058 -0.01296 0.01127 D1 -0.00831 0.00301 0.00283 -0.00826 0.00234 D2 0.01129 -0.00218 -0.01035 -0.00738 0.00879 D3 -0.00804 0.00182 0.00840 0.01067 -0.01113 D4 0.01157 -0.00337 -0.00479 0.01156 -0.00469 A6 D1 D2 D3 D4 A6 0.16852 D1 0.00281 0.04458 D2 0.00184 0.00180 0.03410 D3 -0.00239 0.00375 -0.03125 0.03535 D4 -0.00335 -0.03470 -0.00328 -0.00398 0.03177 ITU= 0 Eigenvalues --- 0.01517 0.05202 0.11128 0.11430 0.17084 Eigenvalues --- 0.18152 0.22777 0.30891 0.32919 0.92698 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.66869741D-04 EMin= 1.51707664D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02843056 RMS(Int)= 0.00079835 Iteration 2 RMS(Cart)= 0.00064560 RMS(Int)= 0.00025196 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00025196 Iteration 1 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27158 0.00029 0.00000 0.00017 0.00017 2.27175 R2 2.88910 -0.00031 0.00000 -0.00106 -0.00106 2.88804 R3 2.09349 -0.00010 0.00000 -0.00060 -0.00060 2.09289 R4 2.27159 0.00028 0.00000 0.00018 0.00018 2.27177 R5 2.09348 -0.00010 0.00000 -0.00060 -0.00060 2.09288 A1 2.08718 0.00099 0.00000 -0.00266 -0.00305 2.08413 A2 2.14350 -0.00010 0.00000 0.00054 0.00014 2.14364 A3 2.04935 -0.00077 0.00000 -0.00174 -0.00214 2.04721 A4 2.08718 0.00099 0.00000 -0.00266 -0.00306 2.08412 A5 2.04937 -0.00077 0.00000 -0.00173 -0.00213 2.04724 A6 2.14349 -0.00010 0.00000 0.00053 0.00013 2.14362 D1 1.94779 0.00363 0.00000 0.00000 0.00000 1.94779 D2 -1.11108 0.00210 0.00000 0.05064 0.05063 -1.06045 D3 -1.11106 0.00210 0.00000 0.05066 0.05064 -1.06042 D4 2.11326 0.00056 0.00000 0.10130 0.10127 2.21453 Item Value Threshold Converged? Maximum Force 0.001767 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.047238 0.001800 NO RMS Displacement 0.028444 0.001200 NO Predicted change in Energy=-1.351108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.251517 -0.804395 0.407356 2 6 0 -0.022645 0.034330 1.237623 3 6 0 1.279484 -0.034345 2.034741 4 8 0 2.123001 0.804398 1.860950 5 1 0 -0.651387 0.936600 1.368659 6 1 0 1.448762 -0.936589 2.654313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202159 0.000000 3 C 2.363329 1.528285 0.000000 4 O 3.215508 2.363332 1.202171 0.000000 5 H 2.028562 1.107510 2.261563 2.820826 0.000000 6 H 2.820859 2.261578 1.107505 2.028561 3.093925 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 37.8966577 5.0518232 4.9777703 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6390831920 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.59D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.011234 -0.013934 0.018413 Rot= 0.999996 0.001384 -0.000000 -0.002263 Ang= 0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.893389730 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002106161 -0.002567354 0.003145784 2 6 0.002188720 0.004483480 -0.003107301 3 6 0.001786141 -0.004467294 -0.003362770 4 8 -0.001857613 0.002553988 0.003307581 5 1 0.000003260 0.000007135 0.000013415 6 1 -0.000014348 -0.000009955 0.000003292 ------------------------------------------------------------------- Cartesian Forces: Max 0.004483480 RMS 0.002481488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006769171 RMS 0.002021779 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 32 out of 101 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= -1.33D-04 DEPred=-1.35D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 7.0376D-01 3.7244D-01 Trust test= 9.85D-01 RLast= 1.24D-01 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95397 R2 0.03158 0.21896 R3 0.02822 0.00830 0.31486 R4 -0.04815 0.05684 0.00769 0.98033 R5 0.01808 0.00279 -0.00901 0.01163 0.32125 A1 0.03314 0.00248 -0.01173 -0.01502 0.00262 A2 0.02157 -0.01565 -0.00595 0.00898 -0.00345 A3 -0.03187 0.00416 0.01007 -0.00019 -0.00002 A4 -0.01114 0.00983 -0.00090 0.03664 -0.01600 A5 -0.00634 0.00385 0.00046 -0.02706 0.00908 A6 0.01299 -0.01728 -0.00386 0.01533 -0.00453 D1 0.00119 -0.00049 -0.00083 0.00131 -0.00090 D2 0.00167 -0.00086 0.00014 -0.00159 0.00123 D3 0.00020 0.00045 -0.00026 0.00372 -0.00145 D4 0.00068 0.00008 0.00071 0.00082 0.00069 A1 A2 A3 A4 A5 A1 0.16761 A2 -0.01111 0.16582 A3 0.03551 0.00921 0.13596 A4 -0.00379 -0.00012 -0.00887 0.16709 A5 -0.01222 0.00094 -0.00123 0.03577 0.13979 A6 -0.00047 0.00773 0.00040 -0.01281 0.01108 D1 -0.00743 0.00258 0.00180 -0.00747 0.00121 D2 0.01143 -0.00224 -0.01052 -0.00725 0.00862 D3 -0.00790 0.00177 0.00824 0.01080 -0.01130 D4 0.01097 -0.00305 -0.00408 0.01103 -0.00390 A6 D1 D2 D3 D4 A6 0.16845 D1 0.00233 0.04263 D2 0.00178 0.00134 0.03405 D3 -0.00245 0.00329 -0.03130 0.03530 D4 -0.00299 -0.03368 -0.00291 -0.00361 0.03149 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01571 0.05220 0.11116 0.11325 0.17023 Eigenvalues --- 0.18173 0.22776 0.30891 0.32920 0.92694 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08110933D-07 EMin= 1.57147647D-02 Quartic linear search produced a step of -0.00298. Iteration 1 RMS(Cart)= 0.00043880 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27175 0.00002 -0.00000 -0.00001 -0.00001 2.27174 R2 2.88804 -0.00001 0.00000 -0.00008 -0.00008 2.88796 R3 2.09289 0.00001 0.00000 0.00006 0.00006 2.09295 R4 2.27177 0.00000 -0.00000 -0.00002 -0.00002 2.27176 R5 2.09288 0.00001 0.00000 0.00006 0.00006 2.09294 A1 2.08413 0.00024 0.00001 0.00051 0.00052 2.08465 A2 2.14364 0.00017 -0.00000 -0.00003 -0.00003 2.14361 A3 2.04721 0.00014 0.00001 -0.00045 -0.00044 2.04677 A4 2.08412 0.00024 0.00001 0.00052 0.00053 2.08465 A5 2.04724 0.00014 0.00001 -0.00046 -0.00045 2.04679 A6 2.14362 0.00017 -0.00000 -0.00002 -0.00002 2.14360 D1 1.94779 0.00677 -0.00000 0.00000 -0.00000 1.94779 D2 -1.06045 0.00226 -0.00015 -0.00029 -0.00044 -1.06089 D3 -1.06042 0.00226 -0.00015 -0.00031 -0.00047 -1.06088 D4 2.21453 -0.00225 -0.00030 -0.00061 -0.00091 2.21362 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-5.382278D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2022 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5283 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2022 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1075 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.412 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 122.8214 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 117.2966 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 119.4113 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 117.2982 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 122.8206 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) 111.6 -DE/DX = 0.0068 ! ! D2 D(1,2,3,6) -60.7593 -DE/DX = 0.0023 ! ! D3 D(5,2,3,4) -60.7575 -DE/DX = 0.0023 ! ! D4 D(5,2,3,6) 126.8831 -DE/DX = -0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01241690 RMS(Int)= 0.00814490 Iteration 2 RMS(Cart)= 0.00016253 RMS(Int)= 0.00814298 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00814298 Iteration 1 RMS(Cart)= 0.00312178 RMS(Int)= 0.00204715 Iteration 2 RMS(Cart)= 0.00078466 RMS(Int)= 0.00223133 Iteration 3 RMS(Cart)= 0.00019712 RMS(Int)= 0.00232912 Iteration 4 RMS(Cart)= 0.00004951 RMS(Int)= 0.00235637 Iteration 5 RMS(Cart)= 0.00001244 RMS(Int)= 0.00236338 Iteration 6 RMS(Cart)= 0.00000312 RMS(Int)= 0.00236514 Iteration 7 RMS(Cart)= 0.00000078 RMS(Int)= 0.00236559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.265690 -0.814123 0.417010 2 6 0 -0.015949 0.038296 1.227087 3 6 0 1.285824 -0.038302 2.023988 4 8 0 2.120857 0.814122 1.877963 5 1 0 -0.646650 0.937767 1.367869 6 1 0 1.447303 -0.937759 2.649725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202171 0.000000 3 C 2.364630 1.528245 0.000000 4 O 3.237464 2.364632 1.202177 0.000000 5 H 2.029380 1.107543 2.262225 2.816839 0.000000 6 H 2.816851 2.262231 1.107540 2.029379 3.089562 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 38.9174176 5.0245958 4.9235145 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5576695955 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.58D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003084 -0.003930 0.005054 Rot= 1.000000 0.000391 0.000000 -0.000636 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.893834303 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001891415 -0.001591941 0.001831102 2 6 0.001170144 0.000652645 -0.000841471 3 6 0.000225604 -0.000643796 -0.001425608 4 8 -0.000778440 0.001584612 0.002517793 5 1 0.000951087 0.000673837 -0.000849099 6 1 0.000323021 -0.000675357 -0.001232717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517793 RMS 0.001249034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003837342 RMS 0.001360222 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95397 R2 0.03158 0.21896 R3 0.02822 0.00830 0.31486 R4 -0.04815 0.05684 0.00769 0.98033 R5 0.01808 0.00279 -0.00901 0.01163 0.32125 A1 0.03314 0.00248 -0.01173 -0.01502 0.00262 A2 0.02157 -0.01565 -0.00595 0.00898 -0.00345 A3 -0.03187 0.00416 0.01007 -0.00019 -0.00002 A4 -0.01114 0.00983 -0.00090 0.03664 -0.01600 A5 -0.00634 0.00385 0.00046 -0.02706 0.00908 A6 0.01299 -0.01728 -0.00386 0.01533 -0.00453 D1 0.00119 -0.00049 -0.00083 0.00131 -0.00090 D2 0.00167 -0.00086 0.00014 -0.00159 0.00123 D3 0.00020 0.00045 -0.00026 0.00372 -0.00145 D4 0.00068 0.00008 0.00071 0.00082 0.00069 A1 A2 A3 A4 A5 A1 0.16761 A2 -0.01111 0.16582 A3 0.03551 0.00921 0.13596 A4 -0.00379 -0.00012 -0.00887 0.16709 A5 -0.01222 0.00094 -0.00123 0.03577 0.13979 A6 -0.00047 0.00773 0.00040 -0.01281 0.01108 D1 -0.00743 0.00258 0.00180 -0.00747 0.00121 D2 0.01143 -0.00224 -0.01052 -0.00725 0.00862 D3 -0.00790 0.00177 0.00824 0.01080 -0.01130 D4 0.01097 -0.00305 -0.00408 0.01103 -0.00390 A6 D1 D2 D3 D4 A6 0.16845 D1 0.00233 0.04263 D2 0.00178 0.00134 0.03405 D3 -0.00245 0.00329 -0.03130 0.03530 D4 -0.00299 -0.03368 -0.00291 -0.00361 0.03149 ITU= 0 Eigenvalues --- 0.01564 0.05204 0.11120 0.11326 0.17022 Eigenvalues --- 0.18155 0.22777 0.30892 0.32919 0.92694 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.51075710D-04 EMin= 1.56425736D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02688346 RMS(Int)= 0.00072237 Iteration 2 RMS(Cart)= 0.00058496 RMS(Int)= 0.00022803 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00022803 Iteration 1 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000589 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27177 0.00029 0.00000 0.00012 0.00012 2.27190 R2 2.88796 -0.00028 0.00000 -0.00102 -0.00102 2.88694 R3 2.09295 -0.00010 0.00000 -0.00049 -0.00049 2.09246 R4 2.27179 0.00028 0.00000 0.00013 0.00013 2.27191 R5 2.09295 -0.00010 0.00000 -0.00049 -0.00049 2.09246 A1 2.08609 0.00103 0.00000 -0.00166 -0.00202 2.08407 A2 2.14505 -0.00011 0.00000 0.00031 -0.00005 2.14500 A3 2.04822 -0.00078 0.00000 -0.00270 -0.00306 2.04516 A4 2.08609 0.00103 0.00000 -0.00167 -0.00203 2.08406 A5 2.04824 -0.00078 0.00000 -0.00269 -0.00304 2.04519 A6 2.14504 -0.00010 0.00000 0.00031 -0.00006 2.14499 D1 2.01062 0.00384 0.00000 0.00000 0.00000 2.01062 D2 -1.03990 0.00214 0.00000 0.04810 0.04809 -0.99182 D3 -1.03989 0.00214 0.00000 0.04812 0.04810 -0.99179 D4 2.19277 0.00045 0.00000 0.09622 0.09619 2.28896 Item Value Threshold Converged? Maximum Force 0.001727 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.044971 0.001800 NO RMS Displacement 0.026912 0.001200 NO Predicted change in Energy=-1.269227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.267426 -0.822067 0.431852 2 6 0 -0.023304 0.034575 1.239279 3 6 0 1.278310 -0.034589 2.036082 4 8 0 2.108417 0.822071 1.886258 5 1 0 -0.632263 0.953413 1.344071 6 1 0 1.461961 -0.953403 2.626100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202235 0.000000 3 C 2.362832 1.527703 0.000000 4 O 3.234675 2.362830 1.202244 0.000000 5 H 2.029182 1.107283 2.259495 2.796882 0.000000 6 H 2.796919 2.259510 1.107280 2.029182 3.108910 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 38.9037627 5.0406623 4.9280227 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6106662062 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.56D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.010911 -0.012496 0.017868 Rot= 0.999997 0.001241 -0.000000 -0.002030 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.893959009 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002142052 -0.002450582 0.003228864 2 6 0.002224427 0.004300344 -0.003195822 3 6 0.001844755 -0.004288450 -0.003433933 4 8 -0.001911261 0.002440404 0.003376795 5 1 -0.000005076 0.000003204 0.000013835 6 1 -0.000010793 -0.000004920 0.000010260 ------------------------------------------------------------------- Cartesian Forces: Max 0.004300344 RMS 0.002463863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006786601 RMS 0.002027222 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 33 out of 101 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= -1.25D-04 DEPred=-1.27D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 7.0376D-01 3.5378D-01 Trust test= 9.83D-01 RLast= 1.18D-01 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95395 R2 0.03160 0.21895 R3 0.02821 0.00831 0.31487 R4 -0.04815 0.05684 0.00768 0.98034 R5 0.01807 0.00280 -0.00900 0.01162 0.32126 A1 0.03307 0.00255 -0.01175 -0.01505 0.00260 A2 0.02161 -0.01568 -0.00595 0.00900 -0.00345 A3 -0.03179 0.00410 0.01009 -0.00016 0.00001 A4 -0.01121 0.00989 -0.00092 0.03662 -0.01602 A5 -0.00625 0.00377 0.00048 -0.02703 0.00910 A6 0.01304 -0.01731 -0.00386 0.01536 -0.00453 D1 0.00137 -0.00062 -0.00074 0.00132 -0.00080 D2 0.00171 -0.00090 0.00013 -0.00156 0.00123 D3 0.00024 0.00041 -0.00027 0.00376 -0.00145 D4 0.00058 0.00014 0.00060 0.00088 0.00057 A1 A2 A3 A4 A5 A1 0.16732 A2 -0.01098 0.16576 A3 0.03583 0.00906 0.13560 A4 -0.00406 0.00002 -0.00857 0.16683 A5 -0.01187 0.00078 -0.00161 0.03609 0.13938 A6 -0.00032 0.00766 0.00023 -0.01267 0.01090 D1 -0.00666 0.00218 0.00097 -0.00676 0.00030 D2 0.01156 -0.00229 -0.01067 -0.00712 0.00846 D3 -0.00777 0.00171 0.00808 0.01093 -0.01146 D4 0.01046 -0.00275 -0.00356 0.01057 -0.00330 A6 D1 D2 D3 D4 A6 0.16838 D1 0.00189 0.04088 D2 0.00172 0.00091 0.03402 D3 -0.00250 0.00285 -0.03133 0.03527 D4 -0.00266 -0.03280 -0.00255 -0.00324 0.03133 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01621 0.05223 0.11102 0.11245 0.16968 Eigenvalues --- 0.18175 0.22774 0.30893 0.32920 0.92692 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.49076549D-08 EMin= 1.62103449D-02 Quartic linear search produced a step of -0.00700. Iteration 1 RMS(Cart)= 0.00045524 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000157 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27190 0.00001 -0.00000 -0.00001 -0.00001 2.27189 R2 2.88694 -0.00001 0.00001 -0.00005 -0.00005 2.88689 R3 2.09246 0.00001 0.00000 0.00005 0.00006 2.09252 R4 2.27191 -0.00000 -0.00000 -0.00002 -0.00002 2.27190 R5 2.09246 0.00001 0.00000 0.00005 0.00006 2.09251 A1 2.08407 0.00024 0.00001 0.00043 0.00045 2.08452 A2 2.14500 0.00018 0.00000 -0.00004 -0.00004 2.14495 A3 2.04516 0.00016 0.00002 -0.00035 -0.00033 2.04484 A4 2.08406 0.00024 0.00001 0.00044 0.00046 2.08452 A5 2.04519 0.00016 0.00002 -0.00037 -0.00034 2.04485 A6 2.14499 0.00018 0.00000 -0.00004 -0.00004 2.14495 D1 2.01062 0.00679 -0.00000 0.00000 -0.00000 2.01062 D2 -0.99182 0.00226 -0.00034 -0.00026 -0.00059 -0.99241 D3 -0.99179 0.00226 -0.00034 -0.00028 -0.00061 -0.99240 D4 2.28896 -0.00226 -0.00067 -0.00053 -0.00121 2.28775 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000754 0.001800 YES RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-4.338522D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2022 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5277 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1073 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2022 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1073 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.4087 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 122.8992 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 117.1792 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 119.4079 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 117.1808 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 122.8987 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) 115.2 -DE/DX = 0.0068 ! ! D2 D(1,2,3,6) -56.8271 -DE/DX = 0.0023 ! ! D3 D(5,2,3,4) -56.8254 -DE/DX = 0.0023 ! ! D4 D(5,2,3,6) 131.1475 -DE/DX = -0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01243155 RMS(Int)= 0.00814819 Iteration 2 RMS(Cart)= 0.00016477 RMS(Int)= 0.00814623 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00814623 Iteration 1 RMS(Cart)= 0.00312709 RMS(Int)= 0.00204936 Iteration 2 RMS(Cart)= 0.00078648 RMS(Int)= 0.00223380 Iteration 3 RMS(Cart)= 0.00019770 RMS(Int)= 0.00233181 Iteration 4 RMS(Cart)= 0.00004969 RMS(Int)= 0.00235914 Iteration 5 RMS(Cart)= 0.00001249 RMS(Int)= 0.00236616 Iteration 6 RMS(Cart)= 0.00000314 RMS(Int)= 0.00236794 Iteration 7 RMS(Cart)= 0.00000079 RMS(Int)= 0.00236839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.281582 -0.831303 0.441816 2 6 0 -0.016481 0.038320 1.228502 3 6 0 1.284807 -0.038325 2.025106 4 8 0 2.105992 0.831302 1.903399 5 1 0 -0.627849 0.954421 1.343101 6 1 0 1.460809 -0.954414 2.621717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202247 0.000000 3 C 2.364149 1.527679 0.000000 4 O 3.255917 2.364149 1.202252 0.000000 5 H 2.030031 1.107314 2.260294 2.793381 0.000000 6 H 2.793395 2.260300 1.107312 2.030030 3.104996 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 39.9568520 5.0138973 4.8761977 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5313670426 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.54D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003112 -0.003524 0.005101 Rot= 1.000000 0.000351 0.000000 -0.000570 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.894406653 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001946436 -0.001513806 0.001899167 2 6 0.001201872 0.000583402 -0.000925249 3 6 0.000283282 -0.000576851 -0.001491551 4 8 -0.000811627 0.001508469 0.002597444 5 1 0.000945704 0.000613186 -0.000850856 6 1 0.000327204 -0.000614400 -0.001228955 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597444 RMS 0.001261301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003902949 RMS 0.001375733 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95395 R2 0.03160 0.21895 R3 0.02821 0.00831 0.31487 R4 -0.04815 0.05684 0.00768 0.98034 R5 0.01807 0.00280 -0.00900 0.01162 0.32126 A1 0.03307 0.00255 -0.01175 -0.01505 0.00260 A2 0.02161 -0.01568 -0.00595 0.00900 -0.00345 A3 -0.03179 0.00410 0.01009 -0.00016 0.00001 A4 -0.01121 0.00989 -0.00092 0.03662 -0.01602 A5 -0.00625 0.00377 0.00048 -0.02703 0.00910 A6 0.01304 -0.01731 -0.00386 0.01536 -0.00453 D1 0.00137 -0.00062 -0.00074 0.00132 -0.00080 D2 0.00171 -0.00090 0.00013 -0.00156 0.00123 D3 0.00024 0.00041 -0.00027 0.00376 -0.00145 D4 0.00058 0.00014 0.00060 0.00088 0.00057 A1 A2 A3 A4 A5 A1 0.16732 A2 -0.01098 0.16576 A3 0.03583 0.00906 0.13560 A4 -0.00406 0.00002 -0.00857 0.16683 A5 -0.01187 0.00078 -0.00161 0.03609 0.13938 A6 -0.00032 0.00766 0.00023 -0.01267 0.01090 D1 -0.00666 0.00218 0.00097 -0.00676 0.00030 D2 0.01156 -0.00229 -0.01067 -0.00712 0.00846 D3 -0.00777 0.00171 0.00808 0.01093 -0.01146 D4 0.01046 -0.00275 -0.00356 0.01057 -0.00330 A6 D1 D2 D3 D4 A6 0.16838 D1 0.00189 0.04088 D2 0.00172 0.00091 0.03402 D3 -0.00250 0.00285 -0.03133 0.03527 D4 -0.00266 -0.03280 -0.00255 -0.00324 0.03133 ITU= 0 Eigenvalues --- 0.01613 0.05206 0.11105 0.11247 0.16967 Eigenvalues --- 0.18156 0.22775 0.30894 0.32919 0.92692 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.36133115D-04 EMin= 1.61347722D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02544412 RMS(Int)= 0.00065375 Iteration 2 RMS(Cart)= 0.00053043 RMS(Int)= 0.00020581 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020581 Iteration 1 RMS(Cart)= 0.00000829 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000593 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27192 0.00028 0.00000 0.00008 0.00008 2.27200 R2 2.88689 -0.00025 0.00000 -0.00093 -0.00093 2.88596 R3 2.09252 -0.00010 0.00000 -0.00039 -0.00039 2.09213 R4 2.27193 0.00027 0.00000 0.00008 0.00008 2.27201 R5 2.09252 -0.00010 0.00000 -0.00039 -0.00039 2.09213 A1 2.08604 0.00106 0.00000 -0.00078 -0.00110 2.08494 A2 2.14647 -0.00012 0.00000 0.00010 -0.00023 2.14625 A3 2.04636 -0.00079 0.00000 -0.00342 -0.00374 2.04262 A4 2.08603 0.00106 0.00000 -0.00079 -0.00111 2.08492 A5 2.04637 -0.00079 0.00000 -0.00340 -0.00373 2.04264 A6 2.14647 -0.00012 0.00000 0.00010 -0.00023 2.14624 D1 2.07345 0.00390 0.00000 0.00000 0.00000 2.07345 D2 -0.97142 0.00215 0.00000 0.04565 0.04564 -0.92578 D3 -0.97141 0.00215 0.00000 0.04567 0.04566 -0.92575 D4 2.26691 0.00039 0.00000 0.09132 0.09129 2.35820 Item Value Threshold Converged? Maximum Force 0.001690 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.043732 0.001800 NO RMS Displacement 0.025482 0.001200 NO Predicted change in Energy=-1.192193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.284013 -0.838516 0.455871 2 6 0 -0.023523 0.034726 1.240148 3 6 0 1.277636 -0.034738 2.036674 4 8 0 2.094569 0.838520 1.911953 5 1 0 -0.613434 0.968132 1.320421 6 1 0 1.474461 -0.968124 2.598575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202288 0.000000 3 C 2.362995 1.527185 0.000000 4 O 3.254270 2.362989 1.202295 0.000000 5 H 2.029765 1.107108 2.257192 2.774886 0.000000 6 H 2.774925 2.257207 1.107105 2.029765 3.121229 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 39.9844897 5.0260937 4.8782617 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5744743146 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.52D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.010567 -0.011143 0.017294 Rot= 0.999998 0.001106 -0.000000 -0.001811 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.894523648 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002137206 -0.002289688 0.003248429 2 6 0.002217370 0.004036448 -0.003219523 3 6 0.001865694 -0.004027810 -0.003438175 4 8 -0.001927532 0.002282367 0.003380969 5 1 -0.000010177 0.000000548 0.000013650 6 1 -0.000008149 -0.000001865 0.000014651 ------------------------------------------------------------------- Cartesian Forces: Max 0.004036448 RMS 0.002401606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006677529 RMS 0.001994780 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 34 out of 101 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= -1.17D-04 DEPred=-1.19D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 7.0376D-01 3.3585D-01 Trust test= 9.81D-01 RLast= 1.12D-01 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95394 R2 0.03160 0.21895 R3 0.02820 0.00832 0.31488 R4 -0.04814 0.05683 0.00767 0.98035 R5 0.01806 0.00281 -0.00899 0.01160 0.32127 A1 0.03301 0.00259 -0.01176 -0.01507 0.00258 A2 0.02164 -0.01571 -0.00595 0.00902 -0.00345 A3 -0.03174 0.00406 0.01012 -0.00015 0.00004 A4 -0.01126 0.00993 -0.00094 0.03660 -0.01604 A5 -0.00619 0.00373 0.00050 -0.02701 0.00913 A6 0.01307 -0.01734 -0.00385 0.01538 -0.00453 D1 0.00149 -0.00069 -0.00066 0.00132 -0.00070 D2 0.00175 -0.00093 0.00012 -0.00153 0.00122 D3 0.00028 0.00038 -0.00028 0.00379 -0.00146 D4 0.00054 0.00014 0.00050 0.00095 0.00045 A1 A2 A3 A4 A5 A1 0.16706 A2 -0.01085 0.16570 A3 0.03610 0.00892 0.13534 A4 -0.00432 0.00014 -0.00831 0.16659 A5 -0.01158 0.00063 -0.00190 0.03636 0.13906 A6 -0.00018 0.00760 0.00008 -0.01253 0.01075 D1 -0.00599 0.00183 0.00032 -0.00613 -0.00043 D2 0.01169 -0.00234 -0.01081 -0.00699 0.00832 D3 -0.00764 0.00166 0.00794 0.01106 -0.01161 D4 0.01003 -0.00250 -0.00319 0.01020 -0.00286 A6 D1 D2 D3 D4 A6 0.16831 D1 0.00150 0.03933 D2 0.00167 0.00051 0.03399 D3 -0.00255 0.00245 -0.03136 0.03524 D4 -0.00238 -0.03203 -0.00221 -0.00289 0.03126 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01670 0.05225 0.11077 0.11194 0.16921 Eigenvalues --- 0.18177 0.22772 0.30896 0.32920 0.92691 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.03184413D-08 EMin= 1.67036663D-02 Quartic linear search produced a step of -0.00950. Iteration 1 RMS(Cart)= 0.00044688 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000192 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27200 0.00001 -0.00000 -0.00001 -0.00001 2.27199 R2 2.88596 -0.00000 0.00001 -0.00004 -0.00003 2.88593 R3 2.09213 0.00001 0.00000 0.00004 0.00005 2.09218 R4 2.27201 -0.00000 -0.00000 -0.00001 -0.00001 2.27199 R5 2.09213 0.00001 0.00000 0.00005 0.00005 2.09218 A1 2.08494 0.00023 0.00001 0.00036 0.00037 2.08531 A2 2.14625 0.00018 0.00000 -0.00005 -0.00005 2.14620 A3 2.04262 0.00018 0.00004 -0.00027 -0.00023 2.04239 A4 2.08492 0.00023 0.00001 0.00037 0.00038 2.08530 A5 2.04264 0.00017 0.00004 -0.00029 -0.00025 2.04240 A6 2.14624 0.00018 0.00000 -0.00005 -0.00004 2.14619 D1 2.07345 0.00668 -0.00000 0.00000 -0.00000 2.07345 D2 -0.92578 0.00223 -0.00043 -0.00022 -0.00065 -0.92643 D3 -0.92575 0.00222 -0.00043 -0.00024 -0.00067 -0.92643 D4 2.35820 -0.00223 -0.00087 -0.00046 -0.00132 2.35688 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000755 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-3.619645D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2023 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5272 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1071 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2023 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1071 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.4581 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 122.9708 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 117.0335 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 119.4572 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 117.0349 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 122.9704 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) 118.8 -DE/DX = 0.0067 ! ! D2 D(1,2,3,6) -53.0433 -DE/DX = 0.0022 ! ! D3 D(5,2,3,4) -53.0418 -DE/DX = 0.0022 ! ! D4 D(5,2,3,6) 135.1149 -DE/DX = -0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01243172 RMS(Int)= 0.00815016 Iteration 2 RMS(Cart)= 0.00016682 RMS(Int)= 0.00814816 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00814816 Iteration 1 RMS(Cart)= 0.00312795 RMS(Int)= 0.00205066 Iteration 2 RMS(Cart)= 0.00078698 RMS(Int)= 0.00223527 Iteration 3 RMS(Cart)= 0.00019790 RMS(Int)= 0.00233340 Iteration 4 RMS(Cart)= 0.00004976 RMS(Int)= 0.00236078 Iteration 5 RMS(Cart)= 0.00001251 RMS(Int)= 0.00236782 Iteration 6 RMS(Cart)= 0.00000315 RMS(Int)= 0.00236960 Iteration 7 RMS(Cart)= 0.00000079 RMS(Int)= 0.00237005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.298095 -0.847253 0.466170 2 6 0 -0.016595 0.038249 1.229171 3 6 0 1.284264 -0.038253 2.025513 4 8 0 2.091813 0.847252 1.929181 5 1 0 -0.609295 0.969022 1.319257 6 1 0 1.473605 -0.969016 2.594350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202300 0.000000 3 C 2.364295 1.527170 0.000000 4 O 3.274661 2.364293 1.202304 0.000000 5 H 2.030630 1.107135 2.258089 2.771790 0.000000 6 H 2.771804 2.258095 1.107133 2.030630 3.117744 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 41.0652076 5.0001115 4.8291548 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.4981651548 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.51D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003152 -0.003170 0.005165 Rot= 1.000000 0.000316 0.000000 -0.000513 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.894964540 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001962155 -0.001397749 0.001912050 2 6 0.001195494 0.000450093 -0.000956379 3 6 0.000312120 -0.000445349 -0.001499768 4 8 -0.000814241 0.001393908 0.002617118 5 1 0.000935762 0.000557197 -0.000852166 6 1 0.000333021 -0.000558100 -0.001220855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002617118 RMS 0.001243464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003856315 RMS 0.001362102 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95394 R2 0.03160 0.21895 R3 0.02820 0.00832 0.31488 R4 -0.04814 0.05683 0.00767 0.98035 R5 0.01806 0.00281 -0.00899 0.01160 0.32127 A1 0.03301 0.00259 -0.01176 -0.01507 0.00258 A2 0.02164 -0.01571 -0.00595 0.00902 -0.00345 A3 -0.03174 0.00406 0.01012 -0.00015 0.00004 A4 -0.01126 0.00993 -0.00094 0.03660 -0.01604 A5 -0.00619 0.00373 0.00050 -0.02701 0.00913 A6 0.01307 -0.01734 -0.00385 0.01538 -0.00453 D1 0.00149 -0.00069 -0.00066 0.00132 -0.00070 D2 0.00175 -0.00093 0.00012 -0.00153 0.00122 D3 0.00028 0.00038 -0.00028 0.00379 -0.00146 D4 0.00054 0.00014 0.00050 0.00095 0.00045 A1 A2 A3 A4 A5 A1 0.16706 A2 -0.01085 0.16570 A3 0.03610 0.00892 0.13534 A4 -0.00432 0.00014 -0.00831 0.16659 A5 -0.01158 0.00063 -0.00190 0.03636 0.13906 A6 -0.00018 0.00760 0.00008 -0.01253 0.01075 D1 -0.00599 0.00183 0.00032 -0.00613 -0.00043 D2 0.01169 -0.00234 -0.01081 -0.00699 0.00832 D3 -0.00764 0.00166 0.00794 0.01106 -0.01161 D4 0.01003 -0.00250 -0.00319 0.01020 -0.00286 A6 D1 D2 D3 D4 A6 0.16831 D1 0.00150 0.03933 D2 0.00167 0.00051 0.03399 D3 -0.00255 0.00245 -0.03136 0.03524 D4 -0.00238 -0.03203 -0.00221 -0.00289 0.03126 ITU= 0 Eigenvalues --- 0.01663 0.05207 0.11078 0.11199 0.16920 Eigenvalues --- 0.18157 0.22772 0.30896 0.32920 0.92691 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.22363817D-04 EMin= 1.66266006D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02414900 RMS(Int)= 0.00059390 Iteration 2 RMS(Cart)= 0.00048308 RMS(Int)= 0.00018607 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00018607 Iteration 1 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27202 0.00028 0.00000 0.00004 0.00004 2.27206 R2 2.88593 -0.00022 0.00000 -0.00081 -0.00081 2.88512 R3 2.09218 -0.00010 0.00000 -0.00030 -0.00030 2.09188 R4 2.27202 0.00027 0.00000 0.00004 0.00004 2.27207 R5 2.09218 -0.00010 0.00000 -0.00030 -0.00030 2.09188 A1 2.08687 0.00109 0.00000 -0.00004 -0.00033 2.08653 A2 2.14776 -0.00014 0.00000 -0.00007 -0.00037 2.14739 A3 2.04395 -0.00079 0.00000 -0.00390 -0.00420 2.03975 A4 2.08686 0.00109 0.00000 -0.00005 -0.00034 2.08651 A5 2.04396 -0.00079 0.00000 -0.00389 -0.00419 2.03978 A6 2.14775 -0.00014 0.00000 -0.00007 -0.00037 2.14738 D1 2.13628 0.00386 0.00000 0.00000 0.00000 2.13628 D2 -0.90544 0.00212 0.00000 0.04338 0.04337 -0.86206 D3 -0.90543 0.00212 0.00000 0.04340 0.04339 -0.86204 D4 2.33604 0.00037 0.00000 0.08679 0.08676 2.42280 Item Value Threshold Converged? Maximum Force 0.001655 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.042683 0.001800 NO RMS Displacement 0.024193 0.001200 NO Predicted change in Energy=-1.121550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.301107 -0.853781 0.479480 2 6 0 -0.023357 0.034795 1.240312 3 6 0 1.277417 -0.034806 2.036601 4 8 0 2.081317 0.853784 1.937915 5 1 0 -0.594996 0.981021 1.297572 6 1 0 1.486422 -0.981013 2.571762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202321 0.000000 3 C 2.363702 1.526740 0.000000 4 O 3.273951 2.363694 1.202326 0.000000 5 H 2.030306 1.106975 2.254772 2.754792 0.000000 6 H 2.754831 2.254786 1.106973 2.030307 3.131364 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 41.1286898 5.0089620 4.8292539 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5323002344 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.49D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.010229 -0.009898 0.016732 Rot= 0.999998 0.000983 -0.000000 -0.001608 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.895074551 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002099524 -0.002100318 0.003213925 2 6 0.002176101 0.003717498 -0.003188603 3 6 0.001854188 -0.003711369 -0.003387156 4 8 -0.001911408 0.002095253 0.003331456 5 1 -0.000012762 -0.000001013 0.000013496 6 1 -0.000006596 -0.000000052 0.000016883 ------------------------------------------------------------------- Cartesian Forces: Max 0.003717498 RMS 0.002305778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006470499 RMS 0.001932969 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 35 out of 101 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= -1.10D-04 DEPred=-1.12D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 7.0376D-01 3.1929D-01 Trust test= 9.81D-01 RLast= 1.06D-01 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95394 R2 0.03160 0.21895 R3 0.02819 0.00833 0.31489 R4 -0.04814 0.05683 0.00765 0.98037 R5 0.01805 0.00282 -0.00898 0.01159 0.32128 A1 0.03297 0.00261 -0.01179 -0.01509 0.00256 A2 0.02166 -0.01573 -0.00594 0.00903 -0.00344 A3 -0.03171 0.00404 0.01014 -0.00015 0.00007 A4 -0.01130 0.00995 -0.00096 0.03659 -0.01606 A5 -0.00616 0.00371 0.00053 -0.02700 0.00916 A6 0.01310 -0.01736 -0.00385 0.01540 -0.00453 D1 0.00157 -0.00074 -0.00058 0.00132 -0.00061 D2 0.00178 -0.00096 0.00011 -0.00149 0.00121 D3 0.00031 0.00035 -0.00029 0.00383 -0.00148 D4 0.00053 0.00014 0.00040 0.00101 0.00035 A1 A2 A3 A4 A5 A1 0.16681 A2 -0.01073 0.16564 A3 0.03632 0.00881 0.13514 A4 -0.00455 0.00025 -0.00810 0.16637 A5 -0.01134 0.00051 -0.00211 0.03660 0.13882 A6 -0.00005 0.00754 -0.00004 -0.01241 0.01062 D1 -0.00538 0.00153 -0.00020 -0.00556 -0.00101 D2 0.01181 -0.00239 -0.01094 -0.00687 0.00818 D3 -0.00752 0.00162 0.00781 0.01118 -0.01174 D4 0.00968 -0.00229 -0.00293 0.00987 -0.00255 A6 D1 D2 D3 D4 A6 0.16825 D1 0.00117 0.03793 D2 0.00163 0.00015 0.03398 D3 -0.00260 0.00209 -0.03137 0.03523 D4 -0.00214 -0.03136 -0.00188 -0.00256 0.03125 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01719 0.05226 0.11041 0.11170 0.16881 Eigenvalues --- 0.18177 0.22769 0.30899 0.32920 0.92691 Eigenvalues --- 1.021201000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.51147013D-08 EMin= 1.71869140D-02 Quartic linear search produced a step of -0.01096. Iteration 1 RMS(Cart)= 0.00042855 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000200 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27206 0.00000 -0.00000 -0.00001 -0.00001 2.27205 R2 2.88512 -0.00000 0.00001 -0.00003 -0.00002 2.88510 R3 2.09188 0.00001 0.00000 0.00004 0.00004 2.09192 R4 2.27207 -0.00000 -0.00000 -0.00001 -0.00001 2.27206 R5 2.09188 0.00001 0.00000 0.00004 0.00004 2.09192 A1 2.08653 0.00022 0.00000 0.00030 0.00031 2.08684 A2 2.14739 0.00018 0.00000 -0.00005 -0.00005 2.14734 A3 2.03975 0.00018 0.00005 -0.00022 -0.00017 2.03959 A4 2.08651 0.00022 0.00000 0.00031 0.00032 2.08683 A5 2.03978 0.00018 0.00005 -0.00023 -0.00018 2.03960 A6 2.14738 0.00018 0.00000 -0.00005 -0.00005 2.14734 D1 2.13628 0.00647 -0.00000 0.00000 -0.00000 2.13628 D2 -0.86206 0.00215 -0.00048 -0.00019 -0.00066 -0.86273 D3 -0.86204 0.00215 -0.00048 -0.00021 -0.00068 -0.86272 D4 2.42280 -0.00216 -0.00095 -0.00040 -0.00135 2.42145 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-3.154967D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2023 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R3 R(2,5) 1.107 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2023 -DE/DX = 0.0 ! ! R5 R(3,6) 1.107 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.5495 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 123.0362 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 116.8693 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 119.5485 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 116.8706 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 123.036 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) 122.4 -DE/DX = 0.0065 ! ! D2 D(1,2,3,6) -49.3926 -DE/DX = 0.0022 ! ! D3 D(5,2,3,4) -49.3912 -DE/DX = 0.0022 ! ! D4 D(5,2,3,6) 138.8162 -DE/DX = -0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01242022 RMS(Int)= 0.00815081 Iteration 2 RMS(Cart)= 0.00016872 RMS(Int)= 0.00814877 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00814877 Iteration 1 RMS(Cart)= 0.00312508 RMS(Int)= 0.00205107 Iteration 2 RMS(Cart)= 0.00078634 RMS(Int)= 0.00223573 Iteration 3 RMS(Cart)= 0.00019775 RMS(Int)= 0.00233390 Iteration 4 RMS(Cart)= 0.00004973 RMS(Int)= 0.00236129 Iteration 5 RMS(Cart)= 0.00001250 RMS(Int)= 0.00236833 Iteration 6 RMS(Cart)= 0.00000314 RMS(Int)= 0.00237012 Iteration 7 RMS(Cart)= 0.00000079 RMS(Int)= 0.00237057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.315072 -0.862012 0.490123 2 6 0 -0.016339 0.038092 1.229161 3 6 0 1.284157 -0.038096 2.025281 4 8 0 2.078202 0.862011 1.955195 5 1 0 -0.591091 0.981813 1.296222 6 1 0 1.485840 -0.981808 2.567660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202334 0.000000 3 C 2.364969 1.526729 0.000000 4 O 3.293395 2.364967 1.202337 0.000000 5 H 2.031175 1.106998 2.255725 2.752039 0.000000 6 H 2.752053 2.255730 1.106997 2.031176 3.128258 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 42.2318460 4.9839786 4.7830362 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.4595415633 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.47D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003195 -0.002856 0.005234 Rot= 1.000000 0.000285 0.000000 -0.000462 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.895500980 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001943026 -0.001257446 0.001879778 2 6 0.001156767 0.000279019 -0.000942978 3 6 0.000316955 -0.000275311 -0.001459089 4 8 -0.000793404 0.001254412 0.002585350 5 1 0.000922019 0.000505533 -0.000853674 6 1 0.000340687 -0.000506208 -0.001209387 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585350 RMS 0.001203165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003721444 RMS 0.001325023 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95394 R2 0.03160 0.21895 R3 0.02819 0.00833 0.31489 R4 -0.04814 0.05683 0.00765 0.98037 R5 0.01805 0.00282 -0.00898 0.01159 0.32128 A1 0.03297 0.00261 -0.01179 -0.01509 0.00256 A2 0.02166 -0.01573 -0.00594 0.00903 -0.00344 A3 -0.03171 0.00404 0.01014 -0.00015 0.00007 A4 -0.01130 0.00995 -0.00096 0.03659 -0.01606 A5 -0.00616 0.00371 0.00053 -0.02700 0.00916 A6 0.01310 -0.01736 -0.00385 0.01540 -0.00453 D1 0.00157 -0.00074 -0.00058 0.00132 -0.00061 D2 0.00178 -0.00096 0.00011 -0.00149 0.00121 D3 0.00031 0.00035 -0.00029 0.00383 -0.00148 D4 0.00053 0.00014 0.00040 0.00101 0.00035 A1 A2 A3 A4 A5 A1 0.16681 A2 -0.01073 0.16564 A3 0.03632 0.00881 0.13514 A4 -0.00455 0.00025 -0.00810 0.16637 A5 -0.01134 0.00051 -0.00211 0.03660 0.13882 A6 -0.00005 0.00754 -0.00004 -0.01241 0.01062 D1 -0.00538 0.00153 -0.00020 -0.00556 -0.00101 D2 0.01181 -0.00239 -0.01094 -0.00687 0.00818 D3 -0.00752 0.00162 0.00781 0.01118 -0.01174 D4 0.00968 -0.00229 -0.00293 0.00987 -0.00255 A6 D1 D2 D3 D4 A6 0.16825 D1 0.00117 0.03793 D2 0.00163 0.00015 0.03398 D3 -0.00260 0.00209 -0.03137 0.03523 D4 -0.00214 -0.03136 -0.00188 -0.00256 0.03125 ITU= 0 Eigenvalues --- 0.01711 0.05207 0.11041 0.11175 0.16879 Eigenvalues --- 0.18157 0.22769 0.30899 0.32920 0.92691 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.09837228D-04 EMin= 1.71100552D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02300661 RMS(Int)= 0.00054271 Iteration 2 RMS(Cart)= 0.00044274 RMS(Int)= 0.00016897 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016897 Iteration 1 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27208 0.00027 0.00000 0.00001 0.00001 2.27209 R2 2.88510 -0.00018 0.00000 -0.00068 -0.00068 2.88442 R3 2.09192 -0.00010 0.00000 -0.00023 -0.00023 2.09170 R4 2.27209 0.00026 0.00000 0.00001 0.00001 2.27209 R5 2.09192 -0.00010 0.00000 -0.00023 -0.00023 2.09170 A1 2.08841 0.00110 0.00000 0.00054 0.00028 2.08869 A2 2.14891 -0.00015 0.00000 -0.00022 -0.00049 2.14843 A3 2.04117 -0.00079 0.00000 -0.00419 -0.00446 2.03671 A4 2.08840 0.00110 0.00000 0.00053 0.00027 2.08867 A5 2.04118 -0.00079 0.00000 -0.00418 -0.00445 2.03673 A6 2.14891 -0.00015 0.00000 -0.00022 -0.00048 2.14843 D1 2.19911 0.00372 0.00000 0.00000 0.00000 2.19912 D2 -0.84173 0.00205 0.00000 0.04134 0.04133 -0.80040 D3 -0.84172 0.00205 0.00000 0.04136 0.04135 -0.80038 D4 2.40062 0.00039 0.00000 0.08270 0.08267 2.48329 Item Value Threshold Converged? Maximum Force 0.001622 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.041587 0.001800 NO RMS Displacement 0.023053 0.001200 NO Predicted change in Energy=-1.057544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.318557 -0.867902 0.502752 2 6 0 -0.022857 0.034796 1.239850 3 6 0 1.277602 -0.034805 2.035946 4 8 0 2.068528 0.867906 1.964039 5 1 0 -0.577003 0.992312 1.275401 6 1 0 1.497983 -0.992306 2.545654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202338 0.000000 3 C 2.364838 1.526370 0.000000 4 O 3.293413 2.364829 1.202341 0.000000 5 H 2.030807 1.106878 2.252322 2.736518 0.000000 6 H 2.736556 2.252336 1.106878 2.030810 3.139716 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 42.3249797 4.9900644 4.7816526 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.4859257711 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.45D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.009910 -0.008768 0.016203 Rot= 0.999999 0.000870 -0.000001 -0.001425 Ang= 0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.895604715 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002035819 -0.001894864 0.003134641 2 6 0.002107786 0.003364771 -0.003112707 3 6 0.001815663 -0.003360712 -0.003291582 4 8 -0.001868035 0.001891514 0.003238569 5 1 -0.000013564 -0.000001709 0.000013580 6 1 -0.000006031 0.000001000 0.000017498 ------------------------------------------------------------------- Cartesian Forces: Max 0.003364771 RMS 0.002185767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006190039 RMS 0.001849125 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 36 out of 101 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= -1.04D-04 DEPred=-1.06D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 7.0376D-01 3.0436D-01 Trust test= 9.81D-01 RLast= 1.01D-01 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95394 R2 0.03160 0.21895 R3 0.02818 0.00834 0.31489 R4 -0.04813 0.05682 0.00764 0.98038 R5 0.01804 0.00283 -0.00897 0.01158 0.32129 A1 0.03294 0.00263 -0.01181 -0.01510 0.00253 A2 0.02168 -0.01574 -0.00594 0.00904 -0.00343 A3 -0.03169 0.00403 0.01017 -0.00015 0.00010 A4 -0.01133 0.00997 -0.00098 0.03658 -0.01609 A5 -0.00613 0.00369 0.00055 -0.02700 0.00919 A6 0.01312 -0.01737 -0.00385 0.01541 -0.00452 D1 0.00163 -0.00078 -0.00051 0.00133 -0.00054 D2 0.00182 -0.00098 0.00010 -0.00146 0.00119 D3 0.00035 0.00033 -0.00031 0.00386 -0.00149 D4 0.00054 0.00013 0.00030 0.00107 0.00025 A1 A2 A3 A4 A5 A1 0.16657 A2 -0.01062 0.16560 A3 0.03652 0.00872 0.13500 A4 -0.00479 0.00036 -0.00791 0.16614 A5 -0.01112 0.00042 -0.00228 0.03680 0.13864 A6 0.00006 0.00749 -0.00014 -0.01230 0.01051 D1 -0.00482 0.00127 -0.00064 -0.00502 -0.00149 D2 0.01193 -0.00243 -0.01107 -0.00675 0.00805 D3 -0.00739 0.00157 0.00768 0.01130 -0.01187 D4 0.00935 -0.00213 -0.00275 0.00957 -0.00232 A6 D1 D2 D3 D4 A6 0.16820 D1 0.00088 0.03665 D2 0.00158 -0.00017 0.03397 D3 -0.00265 0.00176 -0.03138 0.03523 D4 -0.00195 -0.03073 -0.00156 -0.00224 0.03126 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01766 0.05225 0.11000 0.11158 0.16843 Eigenvalues --- 0.18176 0.22765 0.30902 0.32920 0.92692 Eigenvalues --- 1.021201000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.71411921D-08 EMin= 1.76610908D-02 Quartic linear search produced a step of -0.01171. Iteration 1 RMS(Cart)= 0.00040925 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000194 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27209 0.00000 -0.00000 -0.00001 -0.00001 2.27208 R2 2.88442 -0.00000 0.00001 -0.00003 -0.00002 2.88440 R3 2.09170 0.00001 0.00000 0.00003 0.00004 2.09173 R4 2.27209 -0.00000 -0.00000 -0.00001 -0.00001 2.27209 R5 2.09170 0.00001 0.00000 0.00003 0.00004 2.09173 A1 2.08869 0.00020 -0.00000 0.00026 0.00026 2.08895 A2 2.14843 0.00017 0.00001 -0.00005 -0.00004 2.14838 A3 2.03671 0.00017 0.00005 -0.00019 -0.00013 2.03658 A4 2.08867 0.00020 -0.00000 0.00027 0.00027 2.08894 A5 2.03673 0.00017 0.00005 -0.00020 -0.00014 2.03658 A6 2.14843 0.00017 0.00001 -0.00005 -0.00004 2.14838 D1 2.19912 0.00619 -0.00000 0.00000 -0.00000 2.19911 D2 -0.80040 0.00206 -0.00048 -0.00017 -0.00065 -0.80105 D3 -0.80038 0.00206 -0.00048 -0.00019 -0.00067 -0.80105 D4 2.48329 -0.00207 -0.00097 -0.00036 -0.00132 2.48197 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000708 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-2.866938D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2023 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5264 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1069 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2023 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1069 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.6729 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 123.0957 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 116.6946 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 119.6719 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 116.6958 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 123.0957 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) 126.0 -DE/DX = 0.0062 ! ! D2 D(1,2,3,6) -45.8596 -DE/DX = 0.0021 ! ! D3 D(5,2,3,4) -45.8583 -DE/DX = 0.0021 ! ! D4 D(5,2,3,6) 142.2821 -DE/DX = -0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01239964 RMS(Int)= 0.00815023 Iteration 2 RMS(Cart)= 0.00017047 RMS(Int)= 0.00814818 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00814818 Iteration 1 RMS(Cart)= 0.00311918 RMS(Int)= 0.00205065 Iteration 2 RMS(Cart)= 0.00078474 RMS(Int)= 0.00223525 Iteration 3 RMS(Cart)= 0.00019733 RMS(Int)= 0.00233338 Iteration 4 RMS(Cart)= 0.00004961 RMS(Int)= 0.00236075 Iteration 5 RMS(Cart)= 0.00001247 RMS(Int)= 0.00236780 Iteration 6 RMS(Cart)= 0.00000314 RMS(Int)= 0.00236958 Iteration 7 RMS(Cart)= 0.00000079 RMS(Int)= 0.00237003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.332371 -0.875622 0.513738 2 6 0 -0.015757 0.037863 1.228544 3 6 0 1.284441 -0.037867 2.024483 4 8 0 2.065037 0.875622 1.981341 5 1 0 -0.573298 0.993016 1.273882 6 1 0 1.497643 -0.993012 2.541654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202351 0.000000 3 C 2.366065 1.526358 0.000000 4 O 3.311839 2.366062 1.202353 0.000000 5 H 2.031668 1.106898 2.253290 2.734061 0.000000 6 H 2.734077 2.253296 1.106898 2.031669 3.136933 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 43.4444021 4.9662285 4.7384185 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.4170683039 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.44D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003237 -0.002571 0.005301 Rot= 1.000000 0.000256 0.000000 -0.000416 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.896010824 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001893501 -0.001103934 0.001811621 2 6 0.001091157 0.000091244 -0.000892893 3 6 0.000301870 -0.000088033 -0.001377827 4 8 -0.000754965 0.001101303 0.002510255 5 1 0.000905144 0.000457812 -0.000855750 6 1 0.000350295 -0.000458393 -0.001195405 ------------------------------------------------------------------- Cartesian Forces: Max 0.002510255 RMS 0.001147139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003519187 RMS 0.001269786 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95394 R2 0.03160 0.21895 R3 0.02818 0.00834 0.31489 R4 -0.04813 0.05682 0.00764 0.98038 R5 0.01804 0.00283 -0.00897 0.01158 0.32129 A1 0.03294 0.00263 -0.01181 -0.01510 0.00253 A2 0.02168 -0.01574 -0.00594 0.00904 -0.00343 A3 -0.03169 0.00403 0.01017 -0.00015 0.00010 A4 -0.01133 0.00997 -0.00098 0.03658 -0.01609 A5 -0.00613 0.00369 0.00055 -0.02700 0.00919 A6 0.01312 -0.01737 -0.00385 0.01541 -0.00452 D1 0.00163 -0.00078 -0.00051 0.00133 -0.00054 D2 0.00182 -0.00098 0.00010 -0.00146 0.00119 D3 0.00035 0.00033 -0.00031 0.00386 -0.00149 D4 0.00054 0.00013 0.00030 0.00107 0.00025 A1 A2 A3 A4 A5 A1 0.16657 A2 -0.01062 0.16560 A3 0.03652 0.00872 0.13500 A4 -0.00479 0.00036 -0.00791 0.16614 A5 -0.01112 0.00042 -0.00228 0.03680 0.13864 A6 0.00006 0.00749 -0.00014 -0.01230 0.01051 D1 -0.00482 0.00127 -0.00064 -0.00502 -0.00149 D2 0.01193 -0.00243 -0.01107 -0.00675 0.00805 D3 -0.00739 0.00157 0.00768 0.01130 -0.01187 D4 0.00935 -0.00213 -0.00275 0.00957 -0.00232 A6 D1 D2 D3 D4 A6 0.16820 D1 0.00088 0.03665 D2 0.00158 -0.00017 0.03397 D3 -0.00265 0.00176 -0.03138 0.03523 D4 -0.00195 -0.03073 -0.00156 -0.00224 0.03126 ITU= 0 Eigenvalues --- 0.01759 0.05207 0.11000 0.11164 0.16842 Eigenvalues --- 0.18157 0.22766 0.30902 0.32920 0.92692 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.98498644D-04 EMin= 1.75859501D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02201019 RMS(Int)= 0.00049937 Iteration 2 RMS(Cart)= 0.00040870 RMS(Int)= 0.00015438 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015438 Iteration 1 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27211 0.00026 0.00000 -0.00002 -0.00002 2.27210 R2 2.88440 -0.00015 0.00000 -0.00054 -0.00054 2.88386 R3 2.09173 -0.00010 0.00000 -0.00017 -0.00017 2.09157 R4 2.27212 0.00026 0.00000 -0.00002 -0.00002 2.27210 R5 2.09173 -0.00010 0.00000 -0.00016 -0.00016 2.09157 A1 2.09051 0.00110 0.00000 0.00098 0.00074 2.09124 A2 2.14994 -0.00017 0.00000 -0.00032 -0.00057 2.14937 A3 2.03814 -0.00078 0.00000 -0.00431 -0.00456 2.03358 A4 2.09050 0.00110 0.00000 0.00097 0.00073 2.09123 A5 2.03815 -0.00078 0.00000 -0.00431 -0.00455 2.03360 A6 2.14994 -0.00017 0.00000 -0.00032 -0.00057 2.14937 D1 2.26195 0.00352 0.00000 0.00000 0.00000 2.26195 D2 -0.78006 0.00197 0.00000 0.03952 0.03951 -0.74054 D3 -0.78005 0.00197 0.00000 0.03954 0.03953 -0.74052 D4 2.46113 0.00042 0.00000 0.07906 0.07904 2.54017 Item Value Threshold Converged? Maximum Force 0.001593 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.040498 0.001800 NO RMS Displacement 0.022057 0.001200 NO Predicted change in Energy=-9.998031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.336228 -0.880921 0.525757 2 6 0 -0.022067 0.034742 1.238841 3 6 0 1.278142 -0.034750 2.034784 4 8 0 2.056077 0.880925 1.990240 5 1 0 -0.559481 1.002208 1.253796 6 1 0 1.509253 -1.002204 2.520223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202341 0.000000 3 C 2.366296 1.526072 0.000000 4 O 3.312391 2.366286 1.202343 0.000000 5 H 2.031270 1.106810 2.249907 2.719963 0.000000 6 H 2.720001 2.249920 1.106812 2.031274 3.146612 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 43.5607808 4.9701179 4.7359918 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.4370070877 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.41D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.009616 -0.007751 0.015718 Rot= 0.999999 0.000769 -0.000001 -0.001260 Ang= 0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.896108932 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001951734 -0.001682867 0.003019050 2 6 0.002018176 0.002995269 -0.003000464 3 6 0.001755040 -0.002993110 -0.003160546 4 8 -0.001802105 0.001680930 0.003111149 5 1 -0.000013138 -0.000001796 0.000013852 6 1 -0.000006240 0.000001574 0.000016959 ------------------------------------------------------------------- Cartesian Forces: Max 0.003160546 RMS 0.002049179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005856202 RMS 0.001749262 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 37 out of 101 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= -9.81D-05 DEPred=-1.00D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 9.70D-02 DXNew= 7.0376D-01 2.9110D-01 Trust test= 9.81D-01 RLast= 9.70D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95395 R2 0.03160 0.21895 R3 0.02817 0.00834 0.31490 R4 -0.04813 0.05682 0.00763 0.98039 R5 0.01803 0.00283 -0.00897 0.01157 0.32129 A1 0.03291 0.00266 -0.01182 -0.01512 0.00251 A2 0.02169 -0.01575 -0.00593 0.00905 -0.00343 A3 -0.03168 0.00402 0.01020 -0.00015 0.00013 A4 -0.01135 0.01000 -0.00100 0.03656 -0.01611 A5 -0.00612 0.00368 0.00058 -0.02700 0.00921 A6 0.01313 -0.01739 -0.00384 0.01542 -0.00452 D1 0.00168 -0.00083 -0.00045 0.00136 -0.00049 D2 0.00185 -0.00100 0.00009 -0.00143 0.00118 D3 0.00038 0.00031 -0.00032 0.00389 -0.00150 D4 0.00055 0.00014 0.00022 0.00111 0.00017 A1 A2 A3 A4 A5 A1 0.16632 A2 -0.01052 0.16556 A3 0.03671 0.00864 0.13487 A4 -0.00503 0.00046 -0.00773 0.16590 A5 -0.01092 0.00033 -0.00241 0.03700 0.13849 A6 0.00017 0.00745 -0.00023 -0.01219 0.01042 D1 -0.00426 0.00104 -0.00104 -0.00447 -0.00192 D2 0.01205 -0.00247 -0.01119 -0.00663 0.00793 D3 -0.00727 0.00153 0.00755 0.01142 -0.01200 D4 0.00903 -0.00199 -0.00260 0.00926 -0.00214 A6 D1 D2 D3 D4 A6 0.16815 D1 0.00064 0.03543 D2 0.00154 -0.00048 0.03398 D3 -0.00269 0.00145 -0.03137 0.03523 D4 -0.00179 -0.03014 -0.00125 -0.00192 0.03129 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01813 0.05224 0.10957 0.11152 0.16807 Eigenvalues --- 0.18174 0.22762 0.30904 0.32920 0.92692 Eigenvalues --- 1.021201000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.42146302D-08 EMin= 1.81319024D-02 Quartic linear search produced a step of -0.01193. Iteration 1 RMS(Cart)= 0.00039248 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000180 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27210 0.00000 0.00000 -0.00001 -0.00001 2.27209 R2 2.88386 -0.00000 0.00001 -0.00004 -0.00003 2.88383 R3 2.09157 0.00000 0.00000 0.00003 0.00003 2.09160 R4 2.27210 -0.00000 0.00000 -0.00001 -0.00001 2.27209 R5 2.09157 0.00000 0.00000 0.00003 0.00003 2.09160 A1 2.09124 0.00019 -0.00001 0.00025 0.00024 2.09149 A2 2.14937 0.00016 0.00001 -0.00005 -0.00004 2.14933 A3 2.03358 0.00016 0.00005 -0.00018 -0.00012 2.03347 A4 2.09123 0.00019 -0.00001 0.00026 0.00025 2.09148 A5 2.03360 0.00016 0.00005 -0.00018 -0.00013 2.03348 A6 2.14937 0.00016 0.00001 -0.00005 -0.00004 2.14933 D1 2.26195 0.00586 -0.00000 0.00000 -0.00000 2.26195 D2 -0.74054 0.00195 -0.00047 -0.00016 -0.00063 -0.74118 D3 -0.74052 0.00195 -0.00047 -0.00018 -0.00065 -0.74117 D4 2.54017 -0.00196 -0.00094 -0.00034 -0.00128 2.53889 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000690 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-2.693330D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2023 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5261 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1068 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2023 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1068 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.8195 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 123.1499 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 116.5158 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 119.8185 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 116.5168 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 123.15 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) 129.6 -DE/DX = 0.0059 ! ! D2 D(1,2,3,6) -42.4301 -DE/DX = 0.0019 ! ! D3 D(5,2,3,4) -42.4287 -DE/DX = 0.0019 ! ! D4 D(5,2,3,6) 145.5412 -DE/DX = -0.002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01237232 RMS(Int)= 0.00814861 Iteration 2 RMS(Cart)= 0.00017208 RMS(Int)= 0.00814653 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00814653 Iteration 1 RMS(Cart)= 0.00311096 RMS(Int)= 0.00204951 Iteration 2 RMS(Cart)= 0.00078239 RMS(Int)= 0.00223397 Iteration 3 RMS(Cart)= 0.00019667 RMS(Int)= 0.00233199 Iteration 4 RMS(Cart)= 0.00004943 RMS(Int)= 0.00235933 Iteration 5 RMS(Cart)= 0.00001242 RMS(Int)= 0.00236636 Iteration 6 RMS(Cart)= 0.00000312 RMS(Int)= 0.00236813 Iteration 7 RMS(Cart)= 0.00000078 RMS(Int)= 0.00236858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.349862 -0.888125 0.537081 2 6 0 -0.014893 0.037574 1.227395 3 6 0 1.285072 -0.037579 2.023191 4 8 0 2.052201 0.888126 2.007535 5 1 0 -0.555950 1.002828 1.252128 6 1 0 1.509128 -1.002825 2.516313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202355 0.000000 3 C 2.367480 1.526057 0.000000 4 O 3.329746 2.367475 1.202356 0.000000 5 H 2.032109 1.106828 2.250855 2.717765 0.000000 6 H 2.717786 2.250862 1.106829 2.032112 3.144098 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 44.6889831 4.9475362 4.6957858 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.3722676176 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.40D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003276 -0.002312 0.005362 Rot= 1.000000 0.000230 0.000000 -0.000374 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.896490404 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001817761 -0.000945928 0.001715474 2 6 0.001003589 -0.000096955 -0.000812968 3 6 0.000270008 0.000099605 -0.001263385 4 8 -0.000703375 0.000943793 0.002399096 5 1 0.000885746 0.000413675 -0.000858598 6 1 0.000361793 -0.000414191 -0.001179618 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399096 RMS 0.001080800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003266687 RMS 0.001200954 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95395 R2 0.03160 0.21895 R3 0.02817 0.00834 0.31490 R4 -0.04813 0.05682 0.00763 0.98039 R5 0.01803 0.00283 -0.00897 0.01157 0.32129 A1 0.03291 0.00266 -0.01182 -0.01512 0.00251 A2 0.02169 -0.01575 -0.00593 0.00905 -0.00343 A3 -0.03168 0.00402 0.01020 -0.00015 0.00013 A4 -0.01135 0.01000 -0.00100 0.03656 -0.01611 A5 -0.00612 0.00368 0.00058 -0.02700 0.00921 A6 0.01313 -0.01739 -0.00384 0.01542 -0.00452 D1 0.00168 -0.00083 -0.00045 0.00136 -0.00049 D2 0.00185 -0.00100 0.00009 -0.00143 0.00118 D3 0.00038 0.00031 -0.00032 0.00389 -0.00150 D4 0.00055 0.00014 0.00022 0.00111 0.00017 A1 A2 A3 A4 A5 A1 0.16632 A2 -0.01052 0.16556 A3 0.03671 0.00864 0.13487 A4 -0.00503 0.00046 -0.00773 0.16590 A5 -0.01092 0.00033 -0.00241 0.03700 0.13849 A6 0.00017 0.00745 -0.00023 -0.01219 0.01042 D1 -0.00426 0.00104 -0.00104 -0.00447 -0.00192 D2 0.01205 -0.00247 -0.01119 -0.00663 0.00793 D3 -0.00727 0.00153 0.00755 0.01142 -0.01200 D4 0.00903 -0.00199 -0.00260 0.00926 -0.00214 A6 D1 D2 D3 D4 A6 0.16815 D1 0.00064 0.03543 D2 0.00154 -0.00048 0.03398 D3 -0.00269 0.00145 -0.03137 0.03523 D4 -0.00179 -0.03014 -0.00125 -0.00192 0.03129 ITU= 0 Eigenvalues --- 0.01806 0.05206 0.10956 0.11159 0.16806 Eigenvalues --- 0.18155 0.22762 0.30904 0.32920 0.92692 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.88249196D-04 EMin= 1.80598035D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02114658 RMS(Int)= 0.00046286 Iteration 2 RMS(Cart)= 0.00038011 RMS(Int)= 0.00014205 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014205 Iteration 1 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27212 0.00025 0.00000 -0.00004 -0.00004 2.27208 R2 2.88383 -0.00011 0.00000 -0.00041 -0.00041 2.88342 R3 2.09160 -0.00009 0.00000 -0.00012 -0.00012 2.09149 R4 2.27212 0.00025 0.00000 -0.00004 -0.00004 2.27208 R5 2.09160 -0.00009 0.00000 -0.00011 -0.00011 2.09149 A1 2.09301 0.00108 0.00000 0.00128 0.00106 2.09407 A2 2.15085 -0.00019 0.00000 -0.00040 -0.00062 2.15023 A3 2.03500 -0.00076 0.00000 -0.00429 -0.00452 2.03048 A4 2.09300 0.00108 0.00000 0.00128 0.00105 2.09405 A5 2.03501 -0.00076 0.00000 -0.00429 -0.00451 2.03049 A6 2.15085 -0.00019 0.00000 -0.00039 -0.00062 2.15023 D1 2.32478 0.00327 0.00000 0.00000 0.00000 2.32478 D2 -0.72018 0.00187 0.00000 0.03793 0.03792 -0.68226 D3 -0.72018 0.00187 0.00000 0.03794 0.03794 -0.68224 D4 2.51805 0.00048 0.00000 0.07588 0.07586 2.59390 Item Value Threshold Converged? Maximum Force 0.001567 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.039453 0.001800 NO RMS Displacement 0.021192 0.001200 NO Predicted change in Energy=-9.477503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.354006 -0.892875 0.548562 2 6 0 -0.021026 0.034645 1.237356 3 6 0 1.278991 -0.034652 2.033182 4 8 0 2.043852 0.892879 2.016444 5 1 0 -0.542439 1.010882 1.232663 6 1 0 1.520324 -1.010879 2.495435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202334 0.000000 3 C 2.367979 1.525839 0.000000 4 O 3.330664 2.367966 1.202334 0.000000 5 H 2.031697 1.106767 2.247573 2.705022 0.000000 6 H 2.705060 2.247585 1.106769 2.031702 3.152317 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 44.8222982 4.9497453 4.6926917 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.3870128912 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.38D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.009350 -0.006839 0.015281 Rot= 0.999999 0.000679 -0.000000 -0.001111 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.896583463 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001851754 -0.001471430 0.002874584 2 6 0.001911804 0.002622305 -0.002859349 3 6 0.001676329 -0.002622313 -0.003001699 4 8 -0.001717587 0.001471110 0.002956569 5 1 -0.000011817 -0.000001590 0.000014191 6 1 -0.000006974 0.000001919 0.000015703 ------------------------------------------------------------------- Cartesian Forces: Max 0.003001699 RMS 0.001902012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005484879 RMS 0.001638158 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 38 out of 101 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= -9.31D-05 DEPred=-9.48D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 9.31D-02 DXNew= 7.0376D-01 2.7943D-01 Trust test= 9.82D-01 RLast= 9.31D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95395 R2 0.03160 0.21894 R3 0.02816 0.00835 0.31491 R4 -0.04812 0.05682 0.00762 0.98039 R5 0.01802 0.00283 -0.00896 0.01156 0.32130 A1 0.03287 0.00269 -0.01184 -0.01516 0.00250 A2 0.02170 -0.01576 -0.00592 0.00906 -0.00342 A3 -0.03166 0.00400 0.01022 -0.00014 0.00015 A4 -0.01139 0.01002 -0.00101 0.03653 -0.01612 A5 -0.00610 0.00366 0.00060 -0.02698 0.00923 A6 0.01315 -0.01740 -0.00384 0.01543 -0.00451 D1 0.00174 -0.00088 -0.00041 0.00141 -0.00045 D2 0.00188 -0.00101 0.00007 -0.00139 0.00117 D3 0.00042 0.00029 -0.00033 0.00393 -0.00151 D4 0.00056 0.00017 0.00015 0.00112 0.00010 A1 A2 A3 A4 A5 A1 0.16604 A2 -0.01042 0.16552 A3 0.03691 0.00857 0.13476 A4 -0.00531 0.00055 -0.00753 0.16562 A5 -0.01071 0.00026 -0.00254 0.03721 0.13836 A6 0.00027 0.00741 -0.00030 -0.01209 0.01034 D1 -0.00368 0.00084 -0.00142 -0.00390 -0.00232 D2 0.01217 -0.00252 -0.01131 -0.00652 0.00781 D3 -0.00716 0.00149 0.00743 0.01154 -0.01211 D4 0.00869 -0.00187 -0.00246 0.00892 -0.00198 A6 D1 D2 D3 D4 A6 0.16812 D1 0.00042 0.03427 D2 0.00150 -0.00077 0.03399 D3 -0.00273 0.00116 -0.03136 0.03524 D4 -0.00166 -0.02955 -0.00094 -0.00161 0.03133 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01861 0.05221 0.10908 0.11149 0.16770 Eigenvalues --- 0.18172 0.22758 0.30905 0.32920 0.92692 Eigenvalues --- 1.021201000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.49685443D-08 EMin= 1.86072137D-02 Quartic linear search produced a step of -0.01176. Iteration 1 RMS(Cart)= 0.00037955 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000164 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27208 0.00000 0.00000 -0.00001 -0.00001 2.27208 R2 2.88342 -0.00000 0.00000 -0.00004 -0.00004 2.88338 R3 2.09149 0.00000 0.00000 0.00003 0.00003 2.09151 R4 2.27208 0.00000 0.00000 -0.00000 -0.00000 2.27208 R5 2.09149 0.00000 0.00000 0.00002 0.00002 2.09152 A1 2.09407 0.00017 -0.00001 0.00025 0.00024 2.09431 A2 2.15023 0.00014 0.00001 -0.00005 -0.00004 2.15019 A3 2.03048 0.00014 0.00005 -0.00018 -0.00013 2.03035 A4 2.09405 0.00017 -0.00001 0.00026 0.00025 2.09430 A5 2.03049 0.00014 0.00005 -0.00019 -0.00013 2.03036 A6 2.15023 0.00014 0.00001 -0.00005 -0.00004 2.15019 D1 2.32478 0.00548 -0.00000 0.00000 -0.00000 2.32478 D2 -0.68226 0.00182 -0.00045 -0.00017 -0.00061 -0.68288 D3 -0.68224 0.00182 -0.00045 -0.00018 -0.00063 -0.68287 D4 2.59390 -0.00184 -0.00089 -0.00035 -0.00124 2.59266 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000679 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-2.615318D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2023 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5258 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1068 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2023 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1068 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.9813 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 123.199 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 116.3378 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 119.9803 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 116.3387 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 123.1993 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 133.2 -DE/DX = 0.0055 ! ! D2 D(1,2,3,6) -39.0908 -DE/DX = 0.0018 ! ! D3 D(5,2,3,4) -39.0895 -DE/DX = 0.0018 ! ! D4 D(5,2,3,6) 148.6197 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01234027 RMS(Int)= 0.00814613 Iteration 2 RMS(Cart)= 0.00017356 RMS(Int)= 0.00814403 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00814403 Iteration 1 RMS(Cart)= 0.00310108 RMS(Int)= 0.00204779 Iteration 2 RMS(Cart)= 0.00077949 RMS(Int)= 0.00223205 Iteration 3 RMS(Cart)= 0.00019585 RMS(Int)= 0.00232990 Iteration 4 RMS(Cart)= 0.00004920 RMS(Int)= 0.00235718 Iteration 5 RMS(Cart)= 0.00001236 RMS(Int)= 0.00236419 Iteration 6 RMS(Cart)= 0.00000311 RMS(Int)= 0.00236596 Iteration 7 RMS(Cart)= 0.00000078 RMS(Int)= 0.00236640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.367436 -0.899559 0.560216 2 6 0 -0.013786 0.037240 1.225783 3 6 0 1.286005 -0.037246 2.021472 4 8 0 2.039588 0.899561 2.033707 5 1 0 -0.539061 1.011422 1.230863 6 1 0 1.520387 -1.011419 2.491603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202348 0.000000 3 C 2.369118 1.525820 0.000000 4 O 3.346905 2.369111 1.202349 0.000000 5 H 2.032504 1.106784 2.248473 2.703054 0.000000 6 H 2.703080 2.248482 1.106784 2.032507 3.150028 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 45.9503013 4.9284988 4.6555276 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.3265283233 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.36D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003311 -0.002073 0.005416 Rot= 1.000000 0.000206 0.000000 -0.000336 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.896937205 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001719800 -0.000790429 0.001597406 2 6 0.000898490 -0.000273057 -0.000708509 3 6 0.000224236 0.000275415 -0.001122115 4 8 -0.000642342 0.000788664 0.002258113 5 1 0.000864412 0.000372681 -0.000862377 6 1 0.000375003 -0.000373275 -0.001162518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002258113 RMS 0.001008248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002977445 RMS 0.001122326 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95395 R2 0.03160 0.21894 R3 0.02816 0.00835 0.31491 R4 -0.04812 0.05682 0.00762 0.98039 R5 0.01802 0.00283 -0.00896 0.01156 0.32130 A1 0.03287 0.00269 -0.01184 -0.01516 0.00250 A2 0.02170 -0.01576 -0.00592 0.00906 -0.00342 A3 -0.03166 0.00400 0.01022 -0.00014 0.00015 A4 -0.01139 0.01002 -0.00101 0.03653 -0.01612 A5 -0.00610 0.00366 0.00060 -0.02698 0.00923 A6 0.01315 -0.01740 -0.00384 0.01543 -0.00451 D1 0.00174 -0.00088 -0.00041 0.00141 -0.00045 D2 0.00188 -0.00101 0.00007 -0.00139 0.00117 D3 0.00042 0.00029 -0.00033 0.00393 -0.00151 D4 0.00056 0.00017 0.00015 0.00112 0.00010 A1 A2 A3 A4 A5 A1 0.16604 A2 -0.01042 0.16552 A3 0.03691 0.00857 0.13476 A4 -0.00531 0.00055 -0.00753 0.16562 A5 -0.01071 0.00026 -0.00254 0.03721 0.13836 A6 0.00027 0.00741 -0.00030 -0.01209 0.01034 D1 -0.00368 0.00084 -0.00142 -0.00390 -0.00232 D2 0.01217 -0.00252 -0.01131 -0.00652 0.00781 D3 -0.00716 0.00149 0.00743 0.01154 -0.01211 D4 0.00869 -0.00187 -0.00246 0.00892 -0.00198 A6 D1 D2 D3 D4 A6 0.16812 D1 0.00042 0.03427 D2 0.00150 -0.00077 0.03399 D3 -0.00273 0.00116 -0.03136 0.03524 D4 -0.00166 -0.02955 -0.00094 -0.00161 0.03133 ITU= 0 Eigenvalues --- 0.01854 0.05204 0.10908 0.11155 0.16769 Eigenvalues --- 0.18153 0.22759 0.30906 0.32920 0.92692 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.78985397D-04 EMin= 1.85392876D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02040024 RMS(Int)= 0.00043216 Iteration 2 RMS(Cart)= 0.00035611 RMS(Int)= 0.00013167 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013167 Iteration 1 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27211 0.00024 0.00000 -0.00005 -0.00005 2.27205 R2 2.88338 -0.00008 0.00000 -0.00030 -0.00030 2.88308 R3 2.09152 -0.00009 0.00000 -0.00008 -0.00008 2.09144 R4 2.27211 0.00023 0.00000 -0.00006 -0.00006 2.27205 R5 2.09152 -0.00009 0.00000 -0.00007 -0.00007 2.09145 A1 2.09578 0.00104 0.00000 0.00147 0.00126 2.09704 A2 2.15165 -0.00020 0.00000 -0.00044 -0.00065 2.15101 A3 2.03182 -0.00074 0.00000 -0.00416 -0.00437 2.02745 A4 2.09576 0.00104 0.00000 0.00147 0.00126 2.09702 A5 2.03183 -0.00074 0.00000 -0.00416 -0.00437 2.02746 A6 2.15166 -0.00020 0.00000 -0.00043 -0.00064 2.15101 D1 2.38761 0.00298 0.00000 0.00000 0.00000 2.38761 D2 -0.66189 0.00177 0.00000 0.03654 0.03653 -0.62535 D3 -0.66188 0.00177 0.00000 0.03655 0.03654 -0.62533 D4 2.57181 0.00055 0.00000 0.07309 0.07308 2.64489 Item Value Threshold Converged? Maximum Force 0.001544 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.038469 0.001800 NO RMS Displacement 0.020443 0.001200 NO Predicted change in Energy=-9.008057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.371794 -0.903801 0.571226 2 6 0 -0.019768 0.034518 1.235460 3 6 0 1.280108 -0.034524 2.031200 4 8 0 2.031759 0.903805 2.042594 5 1 0 -0.525875 1.018480 1.211917 6 1 0 1.531265 -1.018478 2.471246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202319 0.000000 3 C 2.369799 1.525662 0.000000 4 O 3.348048 2.369786 1.202318 0.000000 5 H 2.032090 1.106743 2.245354 2.691592 0.000000 6 H 2.691627 2.245366 1.106746 2.032095 3.157045 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 46.0945329 4.9294734 4.6520721 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.3372002252 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.34D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.009110 -0.006021 0.014890 Rot= 0.999999 0.000598 -0.000000 -0.000978 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.897025723 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001739817 -0.001266458 0.002706963 2 6 0.001792701 0.002256871 -0.002695096 3 6 0.001583466 -0.002258075 -0.002821261 4 8 -0.001618442 0.001267201 0.002780748 5 1 -0.000009891 -0.000001463 0.000014457 6 1 -0.000008017 0.000001924 0.000014189 ------------------------------------------------------------------- Cartesian Forces: Max 0.002821261 RMS 0.001748863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005088357 RMS 0.001519514 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 39 out of 101 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= -8.85D-05 DEPred=-9.01D-05 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 8.97D-02 DXNew= 7.0376D-01 2.6921D-01 Trust test= 9.83D-01 RLast= 8.97D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95395 R2 0.03161 0.21894 R3 0.02816 0.00835 0.31491 R4 -0.04813 0.05683 0.00762 0.98038 R5 0.01802 0.00283 -0.00896 0.01155 0.32130 A1 0.03283 0.00272 -0.01185 -0.01521 0.00250 A2 0.02172 -0.01577 -0.00592 0.00908 -0.00342 A3 -0.03164 0.00398 0.01024 -0.00011 0.00016 A4 -0.01143 0.01006 -0.00102 0.03648 -0.01612 A5 -0.00608 0.00364 0.00062 -0.02696 0.00924 A6 0.01316 -0.01741 -0.00383 0.01545 -0.00451 D1 0.00181 -0.00095 -0.00038 0.00150 -0.00043 D2 0.00191 -0.00102 0.00006 -0.00136 0.00115 D3 0.00045 0.00028 -0.00035 0.00396 -0.00153 D4 0.00055 0.00021 0.00009 0.00110 0.00006 A1 A2 A3 A4 A5 A1 0.16571 A2 -0.01032 0.16549 A3 0.03713 0.00850 0.13463 A4 -0.00563 0.00066 -0.00731 0.16530 A5 -0.01049 0.00020 -0.00267 0.03743 0.13822 A6 0.00038 0.00738 -0.00037 -0.01198 0.01027 D1 -0.00306 0.00065 -0.00180 -0.00327 -0.00272 D2 0.01228 -0.00256 -0.01142 -0.00641 0.00770 D3 -0.00704 0.00144 0.00732 0.01165 -0.01223 D4 0.00829 -0.00177 -0.00230 0.00852 -0.00180 A6 D1 D2 D3 D4 A6 0.16808 D1 0.00022 0.03314 D2 0.00145 -0.00104 0.03400 D3 -0.00277 0.00089 -0.03135 0.03526 D4 -0.00154 -0.02897 -0.00063 -0.00131 0.03135 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01910 0.05218 0.10850 0.11147 0.16730 Eigenvalues --- 0.18169 0.22755 0.30906 0.32920 0.92691 Eigenvalues --- 1.021201000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.87432401D-08 EMin= 1.90953403D-02 Quartic linear search produced a step of -0.01134. Iteration 1 RMS(Cart)= 0.00037099 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27205 0.00000 0.00000 -0.00001 -0.00001 2.27205 R2 2.88308 -0.00001 0.00000 -0.00005 -0.00004 2.88304 R3 2.09144 0.00000 0.00000 0.00002 0.00003 2.09147 R4 2.27205 0.00000 0.00000 -0.00000 -0.00000 2.27205 R5 2.09145 0.00000 0.00000 0.00002 0.00002 2.09147 A1 2.09704 0.00016 -0.00001 0.00027 0.00026 2.09730 A2 2.15101 0.00013 0.00001 -0.00004 -0.00003 2.15097 A3 2.02745 0.00012 0.00005 -0.00021 -0.00015 2.02730 A4 2.09702 0.00016 -0.00001 0.00028 0.00026 2.09729 A5 2.02746 0.00012 0.00005 -0.00020 -0.00015 2.02731 A6 2.15101 0.00013 0.00001 -0.00005 -0.00004 2.15098 D1 2.38761 0.00509 -0.00000 0.00000 -0.00000 2.38761 D2 -0.62535 0.00169 -0.00041 -0.00018 -0.00060 -0.62595 D3 -0.62533 0.00169 -0.00041 -0.00019 -0.00060 -0.62594 D4 2.64489 -0.00171 -0.00083 -0.00037 -0.00120 2.64369 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000674 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-2.645291D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2023 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5257 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1067 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2023 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1067 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.1515 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 123.2437 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 116.1643 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 120.1505 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 116.1651 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 123.244 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 136.8 -DE/DX = 0.0051 ! ! D2 D(1,2,3,6) -35.83 -DE/DX = 0.0017 ! ! D3 D(5,2,3,4) -35.829 -DE/DX = 0.0017 ! ! D4 D(5,2,3,6) 151.5409 -DE/DX = -0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01230526 RMS(Int)= 0.00814300 Iteration 2 RMS(Cart)= 0.00017492 RMS(Int)= 0.00814089 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00814089 Iteration 1 RMS(Cart)= 0.00309012 RMS(Int)= 0.00204565 Iteration 2 RMS(Cart)= 0.00077624 RMS(Int)= 0.00222965 Iteration 3 RMS(Cart)= 0.00019491 RMS(Int)= 0.00232730 Iteration 4 RMS(Cart)= 0.00004894 RMS(Int)= 0.00235449 Iteration 5 RMS(Cart)= 0.00001229 RMS(Int)= 0.00236148 Iteration 6 RMS(Cart)= 0.00000308 RMS(Int)= 0.00236325 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00236369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.384997 -0.909962 0.583201 2 6 0 -0.012470 0.036874 1.223771 3 6 0 1.287198 -0.036880 2.019385 4 8 0 2.027103 0.909965 2.059800 5 1 0 -0.522633 1.018942 1.210002 6 1 0 1.531494 -1.018939 2.467485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202333 0.000000 3 C 2.370892 1.525640 0.000000 4 O 3.363139 2.370884 1.202335 0.000000 5 H 2.032854 1.106758 2.246185 2.689830 0.000000 6 H 2.689859 2.246195 1.106759 2.032857 3.154943 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 47.2118043 4.9096263 4.6179432 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.2810535644 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.32D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003342 -0.001852 0.005464 Rot= 1.000000 0.000184 0.000000 -0.000300 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.897349581 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001603006 -0.000642286 0.001462308 2 6 0.000779557 -0.000428598 -0.000583867 3 6 0.000166877 0.000430829 -0.000959277 4 8 -0.000574750 0.000640652 0.002092502 5 1 0.000841618 0.000334573 -0.000867149 6 1 0.000389704 -0.000335171 -0.001144517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002092502 RMS 0.000932504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002661628 RMS 0.001037018 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95395 R2 0.03161 0.21894 R3 0.02816 0.00835 0.31491 R4 -0.04813 0.05683 0.00762 0.98038 R5 0.01802 0.00283 -0.00896 0.01155 0.32130 A1 0.03283 0.00272 -0.01185 -0.01521 0.00250 A2 0.02172 -0.01577 -0.00592 0.00908 -0.00342 A3 -0.03164 0.00398 0.01024 -0.00011 0.00016 A4 -0.01143 0.01006 -0.00102 0.03648 -0.01612 A5 -0.00608 0.00364 0.00062 -0.02696 0.00924 A6 0.01316 -0.01741 -0.00383 0.01545 -0.00451 D1 0.00181 -0.00095 -0.00038 0.00150 -0.00043 D2 0.00191 -0.00102 0.00006 -0.00136 0.00115 D3 0.00045 0.00028 -0.00035 0.00396 -0.00153 D4 0.00055 0.00021 0.00009 0.00110 0.00006 A1 A2 A3 A4 A5 A1 0.16571 A2 -0.01032 0.16549 A3 0.03713 0.00850 0.13463 A4 -0.00563 0.00066 -0.00731 0.16530 A5 -0.01049 0.00020 -0.00267 0.03743 0.13822 A6 0.00038 0.00738 -0.00037 -0.01198 0.01027 D1 -0.00306 0.00065 -0.00180 -0.00327 -0.00272 D2 0.01228 -0.00256 -0.01142 -0.00641 0.00770 D3 -0.00704 0.00144 0.00732 0.01165 -0.01223 D4 0.00829 -0.00177 -0.00230 0.00852 -0.00180 A6 D1 D2 D3 D4 A6 0.16808 D1 0.00022 0.03314 D2 0.00145 -0.00104 0.03400 D3 -0.00277 0.00089 -0.03135 0.03526 D4 -0.00154 -0.02897 -0.00063 -0.00131 0.03135 ITU= 0 Eigenvalues --- 0.01903 0.05203 0.10850 0.11153 0.16728 Eigenvalues --- 0.18150 0.22755 0.30906 0.32920 0.92691 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.70598836D-04 EMin= 1.90325219D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01975483 RMS(Int)= 0.00040630 Iteration 2 RMS(Cart)= 0.00033591 RMS(Int)= 0.00012293 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012293 Iteration 1 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27208 0.00022 0.00000 -0.00006 -0.00006 2.27202 R2 2.88304 -0.00006 0.00000 -0.00020 -0.00020 2.88284 R3 2.09147 -0.00008 0.00000 -0.00005 -0.00005 2.09142 R4 2.27208 0.00022 0.00000 -0.00007 -0.00007 2.27201 R5 2.09147 -0.00008 0.00000 -0.00004 -0.00004 2.09143 A1 2.09869 0.00100 0.00000 0.00156 0.00137 2.10006 A2 2.15236 -0.00021 0.00000 -0.00045 -0.00064 2.15171 A3 2.02869 -0.00071 0.00000 -0.00394 -0.00414 2.02455 A4 2.09867 0.00100 0.00000 0.00156 0.00137 2.10004 A5 2.02871 -0.00071 0.00000 -0.00395 -0.00414 2.02456 A6 2.15236 -0.00021 0.00000 -0.00044 -0.00064 2.15172 D1 2.45044 0.00266 0.00000 0.00000 0.00000 2.45044 D2 -0.60496 0.00165 0.00000 0.03534 0.03533 -0.56963 D3 -0.60495 0.00165 0.00000 0.03534 0.03533 -0.56962 D4 2.62283 0.00064 0.00000 0.07067 0.07066 2.69349 Item Value Threshold Converged? Maximum Force 0.001523 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.037551 0.001800 NO RMS Displacement 0.019794 0.001200 NO Predicted change in Energy=-8.584293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.389511 -0.913731 0.593800 2 6 0 -0.018322 0.034371 1.233210 3 6 0 1.281455 -0.034375 2.028890 4 8 0 2.019716 0.913734 2.068641 5 1 0 -0.509775 1.025125 1.191488 6 1 0 1.542133 -1.025123 2.447614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202299 0.000000 3 C 2.371682 1.525534 0.000000 4 O 3.364396 2.371671 1.202298 0.000000 5 H 2.032451 1.106734 2.243276 2.679577 0.000000 6 H 2.679605 2.243285 1.106736 2.032455 3.160965 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 47.3613481 4.9097366 4.6143659 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.2886105284 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.30D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.008896 -0.005287 0.014542 Rot= 0.999999 0.000525 -0.000000 -0.000858 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.897434009 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001618596 -0.001071547 0.002521309 2 6 0.001664000 0.001906112 -0.002512758 3 6 0.001479034 -0.001908133 -0.002624072 4 8 -0.001507608 0.001073066 0.002588348 5 1 -0.000007700 -0.000001312 0.000014612 6 1 -0.000009130 0.000001815 0.000012561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624072 RMS 0.001593038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004675623 RMS 0.001396044 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 40 out of 101 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= -8.44D-05 DEPred=-8.58D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 8.68D-02 DXNew= 7.0376D-01 2.6029D-01 Trust test= 9.84D-01 RLast= 8.68D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95394 R2 0.03161 0.21894 R3 0.02815 0.00835 0.31491 R4 -0.04814 0.05683 0.00762 0.98037 R5 0.01801 0.00283 -0.00896 0.01155 0.32130 A1 0.03277 0.00275 -0.01185 -0.01528 0.00250 A2 0.02173 -0.01578 -0.00592 0.00909 -0.00342 A3 -0.03161 0.00395 0.01024 -0.00007 0.00016 A4 -0.01149 0.01009 -0.00102 0.03641 -0.01612 A5 -0.00605 0.00361 0.00062 -0.02691 0.00925 A6 0.01317 -0.01742 -0.00383 0.01547 -0.00451 D1 0.00189 -0.00102 -0.00036 0.00161 -0.00042 D2 0.00194 -0.00103 0.00005 -0.00134 0.00114 D3 0.00048 0.00028 -0.00036 0.00399 -0.00154 D4 0.00053 0.00027 0.00005 0.00104 0.00002 A1 A2 A3 A4 A5 A1 0.16534 A2 -0.01021 0.16546 A3 0.03738 0.00844 0.13448 A4 -0.00601 0.00077 -0.00705 0.16492 A5 -0.01023 0.00013 -0.00282 0.03769 0.13807 A6 0.00049 0.00735 -0.00044 -0.01187 0.01020 D1 -0.00239 0.00047 -0.00220 -0.00260 -0.00313 D2 0.01238 -0.00260 -0.01153 -0.00630 0.00760 D3 -0.00694 0.00140 0.00722 0.01175 -0.01233 D4 0.00783 -0.00167 -0.00211 0.00804 -0.00161 A6 D1 D2 D3 D4 A6 0.16805 D1 0.00004 0.03204 D2 0.00141 -0.00129 0.03403 D3 -0.00281 0.00063 -0.03132 0.03528 D4 -0.00144 -0.02838 -0.00033 -0.00100 0.03138 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01960 0.05215 0.10781 0.11146 0.16686 Eigenvalues --- 0.18165 0.22751 0.30906 0.32920 0.92688 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.51759486D-08 EMin= 1.96029308D-02 Quartic linear search produced a step of -0.01074. Iteration 1 RMS(Cart)= 0.00036578 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27202 0.00000 0.00000 -0.00001 -0.00001 2.27201 R2 2.88284 -0.00001 0.00000 -0.00005 -0.00005 2.88279 R3 2.09142 0.00000 0.00000 0.00002 0.00002 2.09145 R4 2.27201 0.00001 0.00000 0.00000 0.00000 2.27201 R5 2.09143 0.00000 0.00000 0.00002 0.00002 2.09145 A1 2.10006 0.00014 -0.00001 0.00030 0.00029 2.10034 A2 2.15171 0.00011 0.00001 -0.00004 -0.00003 2.15168 A3 2.02455 0.00010 0.00004 -0.00023 -0.00019 2.02437 A4 2.10004 0.00014 -0.00001 0.00030 0.00029 2.10033 A5 2.02456 0.00010 0.00004 -0.00023 -0.00018 2.02438 A6 2.15172 0.00011 0.00001 -0.00005 -0.00004 2.15168 D1 2.45044 0.00468 -0.00000 0.00000 -0.00000 2.45044 D2 -0.56963 0.00155 -0.00038 -0.00020 -0.00058 -0.57021 D3 -0.56962 0.00155 -0.00038 -0.00020 -0.00058 -0.57020 D4 2.69349 -0.00157 -0.00076 -0.00040 -0.00116 2.69233 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000672 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-2.792107D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2023 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5255 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1067 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2023 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1067 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.3243 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.2842 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 115.9984 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 120.3234 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.999 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 123.2845 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 140.4 -DE/DX = 0.0047 ! ! D2 D(1,2,3,6) -32.6376 -DE/DX = 0.0016 ! ! D3 D(5,2,3,4) -32.6368 -DE/DX = 0.0016 ! ! D4 D(5,2,3,6) 154.3255 -DE/DX = -0.0016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01226877 RMS(Int)= 0.00813943 Iteration 2 RMS(Cart)= 0.00017615 RMS(Int)= 0.00813731 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00813731 Iteration 1 RMS(Cart)= 0.00307861 RMS(Int)= 0.00204323 Iteration 2 RMS(Cart)= 0.00077279 RMS(Int)= 0.00222693 Iteration 3 RMS(Cart)= 0.00019391 RMS(Int)= 0.00232435 Iteration 4 RMS(Cart)= 0.00004865 RMS(Int)= 0.00235147 Iteration 5 RMS(Cart)= 0.00001221 RMS(Int)= 0.00235843 Iteration 6 RMS(Cart)= 0.00000306 RMS(Int)= 0.00236018 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00236063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.402466 -0.919368 0.606087 2 6 0 -0.010974 0.036487 1.221417 3 6 0 1.288614 -0.036493 2.016982 4 8 0 2.014667 0.919371 2.085767 5 1 0 -0.506657 1.025512 1.189470 6 1 0 1.542513 -1.025509 2.443919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202313 0.000000 3 C 2.372729 1.525509 0.000000 4 O 3.378305 2.372721 1.202315 0.000000 5 H 2.033163 1.106749 2.244020 2.678001 0.000000 6 H 2.678028 2.244030 1.106749 2.033165 3.159023 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 48.4558707 4.8913445 4.5832560 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.2368737531 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.28D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003369 -0.001647 0.005505 Rot= 1.000000 0.000164 0.000000 -0.000267 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.897726514 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001470221 -0.000504802 0.001313846 2 6 0.000649575 -0.000557857 -0.000442478 3 6 0.000100035 0.000560349 -0.000778961 4 8 -0.000502850 0.000502830 0.001906452 5 1 0.000817788 0.000299012 -0.000872923 6 1 0.000405673 -0.000299531 -0.001125936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906452 RMS 0.000855854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002326587 RMS 0.000947653 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95394 R2 0.03161 0.21894 R3 0.02815 0.00835 0.31491 R4 -0.04814 0.05683 0.00762 0.98037 R5 0.01801 0.00283 -0.00896 0.01155 0.32130 A1 0.03277 0.00275 -0.01185 -0.01528 0.00250 A2 0.02173 -0.01578 -0.00592 0.00909 -0.00342 A3 -0.03161 0.00395 0.01024 -0.00007 0.00016 A4 -0.01149 0.01009 -0.00102 0.03641 -0.01612 A5 -0.00605 0.00361 0.00062 -0.02691 0.00925 A6 0.01317 -0.01742 -0.00383 0.01547 -0.00451 D1 0.00189 -0.00102 -0.00036 0.00161 -0.00042 D2 0.00194 -0.00103 0.00005 -0.00134 0.00114 D3 0.00048 0.00028 -0.00036 0.00399 -0.00154 D4 0.00053 0.00027 0.00005 0.00104 0.00002 A1 A2 A3 A4 A5 A1 0.16534 A2 -0.01021 0.16546 A3 0.03738 0.00844 0.13448 A4 -0.00601 0.00077 -0.00705 0.16492 A5 -0.01023 0.00013 -0.00282 0.03769 0.13807 A6 0.00049 0.00735 -0.00044 -0.01187 0.01020 D1 -0.00239 0.00047 -0.00220 -0.00260 -0.00313 D2 0.01238 -0.00260 -0.01153 -0.00630 0.00760 D3 -0.00694 0.00140 0.00722 0.01175 -0.01233 D4 0.00783 -0.00167 -0.00211 0.00804 -0.00161 A6 D1 D2 D3 D4 A6 0.16805 D1 0.00004 0.03204 D2 0.00141 -0.00129 0.03403 D3 -0.00281 0.00063 -0.03132 0.03528 D4 -0.00144 -0.02838 -0.00033 -0.00100 0.03138 ITU= 0 Eigenvalues --- 0.01955 0.05201 0.10781 0.11152 0.16685 Eigenvalues --- 0.18148 0.22751 0.30907 0.32919 0.92689 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.63031030D-04 EMin= 1.95459687D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01919533 RMS(Int)= 0.00038442 Iteration 2 RMS(Cart)= 0.00031883 RMS(Int)= 0.00011556 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011556 Iteration 1 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27204 0.00021 0.00000 -0.00007 -0.00007 2.27197 R2 2.88279 -0.00003 0.00000 -0.00012 -0.00012 2.88268 R3 2.09145 -0.00007 0.00000 -0.00002 -0.00002 2.09143 R4 2.27205 0.00021 0.00000 -0.00008 -0.00008 2.27197 R5 2.09145 -0.00007 0.00000 -0.00002 -0.00002 2.09143 A1 2.10164 0.00094 0.00000 0.00157 0.00139 2.10303 A2 2.15297 -0.00021 0.00000 -0.00043 -0.00062 2.15235 A3 2.02567 -0.00067 0.00000 -0.00366 -0.00384 2.02183 A4 2.10163 0.00094 0.00000 0.00158 0.00139 2.10302 A5 2.02569 -0.00067 0.00000 -0.00367 -0.00385 2.02184 A6 2.15297 -0.00021 0.00000 -0.00043 -0.00061 2.15236 D1 2.51327 0.00233 0.00000 0.00000 0.00000 2.51328 D2 -0.54923 0.00153 0.00000 0.03428 0.03428 -0.51495 D3 -0.54922 0.00153 0.00000 0.03428 0.03428 -0.51494 D4 2.67146 0.00073 0.00000 0.06857 0.06855 2.74001 Item Value Threshold Converged? Maximum Force 0.001506 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.036699 0.001800 NO RMS Displacement 0.019230 0.001200 NO Predicted change in Energy=-8.202378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.407092 -0.922697 0.616328 2 6 0 -0.016715 0.034212 1.230656 3 6 0 1.283000 -0.034215 2.026296 4 8 0 2.007654 0.922698 2.094547 5 1 0 -0.494126 1.030918 1.171316 6 1 0 1.552976 -1.030917 2.424499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202276 0.000000 3 C 2.373567 1.525446 0.000000 4 O 3.379587 2.373559 1.202274 0.000000 5 H 2.032781 1.106736 2.241355 2.668888 0.000000 6 H 2.668906 2.241359 1.106737 2.032784 3.164215 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 48.6056042 4.8908901 4.5797385 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.2421162018 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.26D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.008705 -0.004622 0.014232 Rot= 1.000000 0.000459 0.000000 -0.000750 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.897807264 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001490222 -0.000889429 0.002321379 2 6 0.001528068 0.001575561 -0.002316013 3 6 0.001365230 -0.001578032 -0.002413769 4 8 -0.001387512 0.000891407 0.002382970 5 1 -0.000005439 -0.000001138 0.000014589 6 1 -0.000010126 0.000001631 0.000010844 ------------------------------------------------------------------- Cartesian Forces: Max 0.002413769 RMS 0.001436838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004253054 RMS 0.001269675 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 41 out of 101 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= -8.08D-05 DEPred=-8.20D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 8.42D-02 DXNew= 7.0376D-01 2.5250D-01 Trust test= 9.84D-01 RLast= 8.42D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95393 R2 0.03162 0.21894 R3 0.02815 0.00834 0.31492 R4 -0.04815 0.05684 0.00762 0.98036 R5 0.01801 0.00283 -0.00895 0.01155 0.32131 A1 0.03270 0.00279 -0.01184 -0.01536 0.00251 A2 0.02175 -0.01579 -0.00592 0.00912 -0.00342 A3 -0.03157 0.00392 0.01025 -0.00002 0.00016 A4 -0.01157 0.01012 -0.00101 0.03632 -0.01611 A5 -0.00601 0.00358 0.00063 -0.02686 0.00924 A6 0.01319 -0.01743 -0.00383 0.01549 -0.00451 D1 0.00200 -0.00108 -0.00036 0.00174 -0.00042 D2 0.00197 -0.00103 0.00004 -0.00131 0.00113 D3 0.00050 0.00028 -0.00037 0.00401 -0.00155 D4 0.00047 0.00034 0.00002 0.00095 0.00000 A1 A2 A3 A4 A5 A1 0.16492 A2 -0.01009 0.16543 A3 0.03766 0.00837 0.13432 A4 -0.00644 0.00089 -0.00677 0.16449 A5 -0.00995 0.00006 -0.00298 0.03798 0.13791 A6 0.00061 0.00732 -0.00051 -0.01175 0.01013 D1 -0.00167 0.00029 -0.00262 -0.00186 -0.00355 D2 0.01247 -0.00264 -0.01162 -0.00622 0.00750 D3 -0.00685 0.00136 0.00712 0.01184 -0.01243 D4 0.00728 -0.00157 -0.00187 0.00748 -0.00138 A6 D1 D2 D3 D4 A6 0.16802 D1 -0.00014 0.03098 D2 0.00138 -0.00154 0.03406 D3 -0.00285 0.00039 -0.03129 0.03531 D4 -0.00134 -0.02780 -0.00003 -0.00070 0.03140 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02013 0.05211 0.10699 0.11145 0.16638 Eigenvalues --- 0.18161 0.22747 0.30906 0.32920 0.92685 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.38093215D-08 EMin= 2.01332073D-02 Quartic linear search produced a step of -0.00995. Iteration 1 RMS(Cart)= 0.00036103 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000112 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27197 0.00001 0.00000 -0.00001 -0.00001 2.27197 R2 2.88268 -0.00001 0.00000 -0.00005 -0.00005 2.88262 R3 2.09143 0.00000 0.00000 0.00002 0.00002 2.09145 R4 2.27197 0.00001 0.00000 0.00000 0.00000 2.27197 R5 2.09143 -0.00000 0.00000 0.00002 0.00002 2.09145 A1 2.10303 0.00013 -0.00001 0.00034 0.00032 2.10336 A2 2.15235 0.00009 0.00001 -0.00005 -0.00004 2.15232 A3 2.02183 0.00008 0.00004 -0.00027 -0.00023 2.02160 A4 2.10302 0.00013 -0.00001 0.00034 0.00032 2.10334 A5 2.02184 0.00008 0.00004 -0.00026 -0.00022 2.02162 A6 2.15236 0.00009 0.00001 -0.00005 -0.00004 2.15232 D1 2.51328 0.00425 -0.00000 0.00000 -0.00000 2.51327 D2 -0.51495 0.00141 -0.00034 -0.00021 -0.00055 -0.51551 D3 -0.51494 0.00141 -0.00034 -0.00021 -0.00055 -0.51550 D4 2.74001 -0.00143 -0.00068 -0.00042 -0.00111 2.73891 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000665 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-2.678372D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2023 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1067 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2023 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1067 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.4948 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.3207 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 115.8425 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 120.4942 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.8427 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 123.3211 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 144.0001 -DE/DX = 0.0043 ! ! D2 D(1,2,3,6) -29.5046 -DE/DX = 0.0014 ! ! D3 D(5,2,3,4) -29.504 -DE/DX = 0.0014 ! ! D4 D(5,2,3,6) 156.9913 -DE/DX = -0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01223193 RMS(Int)= 0.00813550 Iteration 2 RMS(Cart)= 0.00017726 RMS(Int)= 0.00813337 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00813337 Iteration 1 RMS(Cart)= 0.00306708 RMS(Int)= 0.00204073 Iteration 2 RMS(Cart)= 0.00076931 RMS(Int)= 0.00222413 Iteration 3 RMS(Cart)= 0.00019290 RMS(Int)= 0.00232131 Iteration 4 RMS(Cart)= 0.00004837 RMS(Int)= 0.00234834 Iteration 5 RMS(Cart)= 0.00001213 RMS(Int)= 0.00235527 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00235702 Iteration 7 RMS(Cart)= 0.00000076 RMS(Int)= 0.00235746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.419781 -0.927808 0.628922 2 6 0 -0.009324 0.036091 1.218772 3 6 0 1.290219 -0.036096 2.014309 4 8 0 2.002208 0.927811 2.111575 5 1 0 -0.491119 1.031235 1.169204 6 1 0 1.553493 -1.031232 2.420862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202289 0.000000 3 C 2.374563 1.525419 0.000000 4 O 3.392288 2.374557 1.202292 0.000000 5 H 2.033432 1.106750 2.242000 2.667478 0.000000 6 H 2.667500 2.242007 1.106749 2.033433 3.162413 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 49.6640081 4.8740030 4.5516262 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1948540802 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.24D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003394 -0.001458 0.005543 Rot= 1.000000 0.000145 0.000000 -0.000237 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.898067440 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001323744 -0.000379995 0.001154861 2 6 0.000510669 -0.000657365 -0.000287219 3 6 0.000025266 0.000660415 -0.000584416 4 8 -0.000428107 0.000377361 0.001703364 5 1 0.000793238 0.000265659 -0.000879572 6 1 0.000422677 -0.000266075 -0.001107018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703364 RMS 0.000780301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001977579 RMS 0.000856665 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95393 R2 0.03162 0.21894 R3 0.02815 0.00834 0.31492 R4 -0.04815 0.05684 0.00762 0.98036 R5 0.01801 0.00283 -0.00895 0.01155 0.32131 A1 0.03270 0.00279 -0.01184 -0.01536 0.00251 A2 0.02175 -0.01579 -0.00592 0.00912 -0.00342 A3 -0.03157 0.00392 0.01025 -0.00002 0.00016 A4 -0.01157 0.01012 -0.00101 0.03632 -0.01611 A5 -0.00601 0.00358 0.00063 -0.02686 0.00924 A6 0.01319 -0.01743 -0.00383 0.01549 -0.00451 D1 0.00200 -0.00108 -0.00036 0.00174 -0.00042 D2 0.00197 -0.00103 0.00004 -0.00131 0.00113 D3 0.00050 0.00028 -0.00037 0.00401 -0.00155 D4 0.00047 0.00034 0.00002 0.00095 0.00000 A1 A2 A3 A4 A5 A1 0.16492 A2 -0.01009 0.16543 A3 0.03766 0.00837 0.13432 A4 -0.00644 0.00089 -0.00677 0.16449 A5 -0.00995 0.00006 -0.00298 0.03798 0.13791 A6 0.00061 0.00732 -0.00051 -0.01175 0.01013 D1 -0.00167 0.00029 -0.00262 -0.00186 -0.00355 D2 0.01247 -0.00264 -0.01162 -0.00622 0.00750 D3 -0.00685 0.00136 0.00712 0.01184 -0.01243 D4 0.00728 -0.00157 -0.00187 0.00748 -0.00138 A6 D1 D2 D3 D4 A6 0.16802 D1 -0.00014 0.03098 D2 0.00138 -0.00154 0.03406 D3 -0.00285 0.00039 -0.03129 0.03531 D4 -0.00134 -0.02780 -0.00003 -0.00070 0.03140 ITU= 0 Eigenvalues --- 0.02008 0.05200 0.10698 0.11152 0.16637 Eigenvalues --- 0.18144 0.22747 0.30906 0.32919 0.92685 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.56197972D-04 EMin= 2.00826795D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01870805 RMS(Int)= 0.00036580 Iteration 2 RMS(Cart)= 0.00030428 RMS(Int)= 0.00010931 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010931 Iteration 1 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27200 0.00019 0.00000 -0.00007 -0.00007 2.27193 R2 2.88262 -0.00001 0.00000 -0.00005 -0.00005 2.88257 R3 2.09145 -0.00007 0.00000 -0.00001 -0.00001 2.09145 R4 2.27200 0.00019 0.00000 -0.00008 -0.00008 2.27192 R5 2.09145 -0.00007 0.00000 -0.00001 -0.00001 2.09145 A1 2.10455 0.00087 0.00000 0.00152 0.00135 2.10590 A2 2.15350 -0.00021 0.00000 -0.00040 -0.00057 2.15293 A3 2.02280 -0.00062 0.00000 -0.00332 -0.00349 2.01931 A4 2.10454 0.00087 0.00000 0.00153 0.00135 2.10589 A5 2.02281 -0.00062 0.00000 -0.00333 -0.00350 2.01931 A6 2.15350 -0.00021 0.00000 -0.00039 -0.00057 2.15293 D1 2.57610 0.00198 0.00000 0.00000 0.00000 2.57611 D2 -0.49453 0.00141 0.00000 0.03337 0.03336 -0.46117 D3 -0.49452 0.00140 0.00000 0.03336 0.03336 -0.46116 D4 2.71803 0.00083 0.00000 0.06673 0.06672 2.78475 Item Value Threshold Converged? Maximum Force 0.001490 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.035906 0.001800 NO RMS Displacement 0.018739 0.001200 NO Predicted change in Energy=-7.857340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.424486 -0.930725 0.638848 2 6 0 -0.014968 0.034050 1.227840 3 6 0 1.284713 -0.034050 2.023460 4 8 0 1.995513 0.930725 2.120282 5 1 0 -0.478907 1.035945 1.151351 6 1 0 1.563831 -1.035945 2.401861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202251 0.000000 3 C 2.375402 1.525390 0.000000 4 O 3.393528 2.375397 1.202249 0.000000 5 H 2.033080 1.106745 2.239602 2.659446 0.000000 6 H 2.659453 2.239602 1.106746 2.033083 3.166904 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 49.8092863 4.8732202 4.5483023 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1984350942 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.23D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.008535 -0.004017 0.013956 Rot= 1.000000 0.000399 0.000000 -0.000652 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.898144875 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001356212 -0.000721916 0.002110241 2 6 0.001386695 0.001269332 -0.002107818 3 6 0.001243820 -0.001272128 -0.002193291 4 8 -0.001260152 0.000724180 0.002167462 5 1 -0.000003265 -0.000000929 0.000014358 6 1 -0.000010886 0.000001462 0.000009049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002193291 RMS 0.001281866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003825202 RMS 0.001141786 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 42 out of 101 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= -7.74D-05 DEPred=-7.86D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 7.0376D-01 2.4567D-01 Trust test= 9.86D-01 RLast= 8.19D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95392 R2 0.03163 0.21894 R3 0.02816 0.00834 0.31492 R4 -0.04817 0.05685 0.00762 0.98034 R5 0.01802 0.00283 -0.00895 0.01156 0.32131 A1 0.03261 0.00282 -0.01182 -0.01546 0.00253 A2 0.02177 -0.01580 -0.00592 0.00914 -0.00342 A3 -0.03152 0.00390 0.01024 0.00004 0.00015 A4 -0.01165 0.01015 -0.00100 0.03622 -0.01609 A5 -0.00596 0.00356 0.00062 -0.02680 0.00924 A6 0.01321 -0.01744 -0.00383 0.01552 -0.00451 D1 0.00212 -0.00115 -0.00036 0.00190 -0.00043 D2 0.00199 -0.00102 0.00003 -0.00129 0.00112 D3 0.00052 0.00028 -0.00038 0.00403 -0.00156 D4 0.00040 0.00041 0.00001 0.00084 -0.00001 A1 A2 A3 A4 A5 A1 0.16445 A2 -0.00996 0.16540 A3 0.03797 0.00829 0.13413 A4 -0.00692 0.00102 -0.00645 0.16400 A5 -0.00964 -0.00001 -0.00317 0.03829 0.13773 A6 0.00073 0.00729 -0.00058 -0.01162 0.01006 D1 -0.00088 0.00012 -0.00306 -0.00106 -0.00398 D2 0.01254 -0.00267 -0.01170 -0.00615 0.00742 D3 -0.00678 0.00133 0.00704 0.01191 -0.01251 D4 0.00664 -0.00145 -0.00159 0.00683 -0.00111 A6 D1 D2 D3 D4 A6 0.16799 D1 -0.00031 0.02995 D2 0.00134 -0.00176 0.03409 D3 -0.00289 0.00016 -0.03126 0.03534 D4 -0.00123 -0.02722 0.00026 -0.00040 0.03141 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02068 0.05208 0.10604 0.11145 0.16588 Eigenvalues --- 0.18157 0.22741 0.30905 0.32920 0.92681 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.40802846D-08 EMin= 2.06842493D-02 Quartic linear search produced a step of -0.00907. Iteration 1 RMS(Cart)= 0.00035629 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000096 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27193 0.00001 0.00000 -0.00001 -0.00001 2.27192 R2 2.88257 -0.00001 0.00000 -0.00005 -0.00005 2.88252 R3 2.09145 -0.00000 0.00000 0.00002 0.00002 2.09147 R4 2.27192 0.00001 0.00000 0.00000 0.00000 2.27192 R5 2.09145 -0.00000 0.00000 0.00002 0.00002 2.09147 A1 2.10590 0.00012 -0.00001 0.00038 0.00036 2.10626 A2 2.15293 0.00007 0.00001 -0.00005 -0.00004 2.15288 A3 2.01931 0.00006 0.00003 -0.00031 -0.00027 2.01904 A4 2.10589 0.00012 -0.00001 0.00037 0.00036 2.10625 A5 2.01931 0.00006 0.00003 -0.00029 -0.00026 2.01905 A6 2.15293 0.00007 0.00001 -0.00006 -0.00005 2.15288 D1 2.57611 0.00383 -0.00000 0.00000 -0.00000 2.57611 D2 -0.46117 0.00127 -0.00030 -0.00022 -0.00052 -0.46169 D3 -0.46116 0.00127 -0.00030 -0.00022 -0.00052 -0.46168 D4 2.78475 -0.00129 -0.00061 -0.00044 -0.00104 2.78370 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000653 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-3.098946D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2023 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1067 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2022 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1067 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.6589 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.3535 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 115.698 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 120.6586 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.6979 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 123.3539 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 147.6001 -DE/DX = 0.0038 ! ! D2 D(1,2,3,6) -26.4231 -DE/DX = 0.0013 ! ! D3 D(5,2,3,4) -26.4226 -DE/DX = 0.0013 ! ! D4 D(5,2,3,6) 159.5542 -DE/DX = -0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01219613 RMS(Int)= 0.00813163 Iteration 2 RMS(Cart)= 0.00017826 RMS(Int)= 0.00812950 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00812950 Iteration 1 RMS(Cart)= 0.00305576 RMS(Int)= 0.00203816 Iteration 2 RMS(Cart)= 0.00076590 RMS(Int)= 0.00222125 Iteration 3 RMS(Cart)= 0.00019191 RMS(Int)= 0.00231819 Iteration 4 RMS(Cart)= 0.00004808 RMS(Int)= 0.00234513 Iteration 5 RMS(Cart)= 0.00001205 RMS(Int)= 0.00235204 Iteration 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.00235378 Iteration 7 RMS(Cart)= 0.00000076 RMS(Int)= 0.00235421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.436891 -0.935311 0.651742 2 6 0 -0.007541 0.035693 1.215878 3 6 0 1.291985 -0.035697 2.011405 4 8 0 1.989669 0.935312 2.137192 5 1 0 -0.476002 1.036197 1.149149 6 1 0 1.564476 -1.036194 2.398276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202264 0.000000 3 C 2.376342 1.525362 0.000000 4 O 3.404994 2.376338 1.202266 0.000000 5 H 2.033663 1.106759 2.240138 2.658183 0.000000 6 H 2.658200 2.240144 1.106758 2.033664 3.165228 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 50.8171553 4.8578832 4.5231634 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1557106872 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.21D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003417 -0.001282 0.005578 Rot= 1.000000 0.000127 -0.000000 -0.000208 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.898372081 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001165464 -0.000269170 0.000987282 2 6 0.000364405 -0.000725195 -0.000120055 3 6 -0.000056756 0.000728700 -0.000377933 4 8 -0.000351079 0.000266008 0.001485899 5 1 0.000768307 0.000234223 -0.000887065 6 1 0.000440586 -0.000234566 -0.001088128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485899 RMS 0.000708001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001617938 RMS 0.000766606 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95392 R2 0.03163 0.21894 R3 0.02816 0.00834 0.31492 R4 -0.04817 0.05685 0.00762 0.98034 R5 0.01802 0.00283 -0.00895 0.01156 0.32131 A1 0.03261 0.00282 -0.01182 -0.01546 0.00253 A2 0.02177 -0.01580 -0.00592 0.00914 -0.00342 A3 -0.03152 0.00390 0.01024 0.00004 0.00015 A4 -0.01165 0.01015 -0.00100 0.03622 -0.01609 A5 -0.00596 0.00356 0.00062 -0.02680 0.00924 A6 0.01321 -0.01744 -0.00383 0.01552 -0.00451 D1 0.00212 -0.00115 -0.00036 0.00190 -0.00043 D2 0.00199 -0.00102 0.00003 -0.00129 0.00112 D3 0.00052 0.00028 -0.00038 0.00403 -0.00156 D4 0.00040 0.00041 0.00001 0.00084 -0.00001 A1 A2 A3 A4 A5 A1 0.16445 A2 -0.00996 0.16540 A3 0.03797 0.00829 0.13413 A4 -0.00692 0.00102 -0.00645 0.16400 A5 -0.00964 -0.00001 -0.00317 0.03829 0.13773 A6 0.00073 0.00729 -0.00058 -0.01162 0.01006 D1 -0.00088 0.00012 -0.00306 -0.00106 -0.00398 D2 0.01254 -0.00267 -0.01170 -0.00615 0.00742 D3 -0.00678 0.00133 0.00704 0.01191 -0.01251 D4 0.00664 -0.00145 -0.00159 0.00683 -0.00111 A6 D1 D2 D3 D4 A6 0.16799 D1 -0.00031 0.02995 D2 0.00134 -0.00176 0.03409 D3 -0.00289 0.00016 -0.03126 0.03534 D4 -0.00123 -0.02722 0.00026 -0.00040 0.03141 ITU= 0 Eigenvalues --- 0.02064 0.05199 0.10604 0.11152 0.16587 Eigenvalues --- 0.18141 0.22742 0.30905 0.32919 0.92681 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.50089986D-04 EMin= 2.06405695D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01828504 RMS(Int)= 0.00034998 Iteration 2 RMS(Cart)= 0.00029191 RMS(Int)= 0.00010402 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010402 Iteration 1 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27195 0.00017 0.00000 -0.00007 -0.00007 2.27188 R2 2.88252 0.00000 0.00000 -0.00000 -0.00000 2.88251 R3 2.09147 -0.00006 0.00000 0.00000 0.00000 2.09147 R4 2.27195 0.00017 0.00000 -0.00008 -0.00008 2.27187 R5 2.09147 -0.00006 0.00000 0.00000 0.00000 2.09147 A1 2.10733 0.00079 0.00000 0.00142 0.00126 2.10859 A2 2.15395 -0.00021 0.00000 -0.00035 -0.00051 2.15343 A3 2.02012 -0.00057 0.00000 -0.00294 -0.00311 2.01702 A4 2.10733 0.00079 0.00000 0.00143 0.00126 2.10859 A5 2.02013 -0.00057 0.00000 -0.00296 -0.00312 2.01701 A6 2.15395 -0.00021 0.00000 -0.00034 -0.00051 2.15344 D1 2.63894 0.00162 0.00000 0.00000 0.00000 2.63894 D2 -0.44073 0.00128 0.00000 0.03257 0.03256 -0.40816 D3 -0.44072 0.00128 0.00000 0.03257 0.03256 -0.40815 D4 2.76281 0.00094 0.00000 0.06514 0.06512 2.82793 Item Value Threshold Converged? Maximum Force 0.001477 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.035175 0.001800 NO RMS Displacement 0.018311 0.001200 NO Predicted change in Energy=-7.549162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.441649 -0.937840 0.661394 2 6 0 -0.013099 0.033890 1.224804 3 6 0 1.286568 -0.033889 2.020414 4 8 0 1.983245 0.937838 2.145823 5 1 0 -0.464099 1.040280 1.131546 6 1 0 1.574730 -1.040279 2.379662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202226 0.000000 3 C 2.377140 1.525360 0.000000 4 O 3.406143 2.377138 1.202223 0.000000 5 H 2.033349 1.106760 2.238026 2.651178 0.000000 6 H 2.651174 2.238022 1.106761 2.033351 3.169124 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 50.9537975 4.8569588 4.5201306 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1581631674 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.19D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.008385 -0.003463 0.013711 Rot= 1.000000 0.000344 0.000000 -0.000562 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.898446564 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001217842 -0.000570273 0.001890139 2 6 0.001241207 0.000990123 -0.001890354 3 6 0.001116064 -0.000993303 -0.001964902 4 8 -0.001126862 0.000572830 0.001944092 5 1 -0.000001153 -0.000000688 0.000013917 6 1 -0.000011414 0.000001311 0.000007108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964902 RMS 0.001129067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003395072 RMS 0.001013288 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 43 out of 101 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= -7.45D-05 DEPred=-7.55D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 7.99D-02 DXNew= 7.0376D-01 2.3972D-01 Trust test= 9.87D-01 RLast= 7.99D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95390 R2 0.03163 0.21894 R3 0.02816 0.00834 0.31492 R4 -0.04819 0.05685 0.00762 0.98031 R5 0.01802 0.00282 -0.00895 0.01156 0.32131 A1 0.03252 0.00284 -0.01180 -0.01557 0.00255 A2 0.02179 -0.01581 -0.00592 0.00917 -0.00343 A3 -0.03147 0.00388 0.01023 0.00011 0.00014 A4 -0.01175 0.01017 -0.00097 0.03611 -0.01607 A5 -0.00591 0.00354 0.00061 -0.02673 0.00923 A6 0.01323 -0.01745 -0.00383 0.01554 -0.00451 D1 0.00225 -0.00121 -0.00038 0.00207 -0.00045 D2 0.00201 -0.00102 0.00002 -0.00128 0.00111 D3 0.00054 0.00029 -0.00039 0.00404 -0.00157 D4 0.00030 0.00048 0.00001 0.00069 -0.00000 A1 A2 A3 A4 A5 A1 0.16394 A2 -0.00983 0.16537 A3 0.03831 0.00821 0.13394 A4 -0.00743 0.00116 -0.00611 0.16348 A5 -0.00931 -0.00009 -0.00336 0.03862 0.13754 A6 0.00087 0.00726 -0.00066 -0.01149 0.00999 D1 -0.00005 -0.00007 -0.00352 -0.00022 -0.00441 D2 0.01258 -0.00270 -0.01176 -0.00610 0.00736 D3 -0.00674 0.00130 0.00698 0.01196 -0.01257 D4 0.00590 -0.00133 -0.00126 0.00607 -0.00079 A6 D1 D2 D3 D4 A6 0.16796 D1 -0.00048 0.02897 D2 0.00132 -0.00197 0.03413 D3 -0.00291 -0.00005 -0.03122 0.03538 D4 -0.00111 -0.02665 0.00055 -0.00012 0.03141 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02125 0.05205 0.10500 0.11146 0.16536 Eigenvalues --- 0.18153 0.22735 0.30903 0.32919 0.92675 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.57761159D-08 EMin= 2.12502548D-02 Quartic linear search produced a step of -0.00805. Iteration 1 RMS(Cart)= 0.00035001 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27188 0.00001 0.00000 -0.00001 -0.00001 2.27187 R2 2.88251 -0.00001 0.00000 -0.00006 -0.00006 2.88246 R3 2.09147 -0.00000 -0.00000 0.00002 0.00002 2.09150 R4 2.27187 0.00001 0.00000 0.00000 0.00000 2.27187 R5 2.09147 -0.00000 -0.00000 0.00002 0.00002 2.09149 A1 2.10859 0.00011 -0.00001 0.00041 0.00041 2.10900 A2 2.15343 0.00005 0.00000 -0.00005 -0.00005 2.15339 A3 2.01702 0.00004 0.00003 -0.00034 -0.00032 2.01670 A4 2.10859 0.00011 -0.00001 0.00041 0.00040 2.10899 A5 2.01701 0.00004 0.00003 -0.00033 -0.00030 2.01671 A6 2.15344 0.00005 0.00000 -0.00006 -0.00005 2.15339 D1 2.63894 0.00340 -0.00000 0.00000 -0.00000 2.63894 D2 -0.40816 0.00113 -0.00026 -0.00022 -0.00049 -0.40865 D3 -0.40815 0.00113 -0.00026 -0.00022 -0.00048 -0.40864 D4 2.82793 -0.00114 -0.00052 -0.00044 -0.00097 2.82696 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-3.585733D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2022 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1068 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2022 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1068 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.8133 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.3827 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 115.5665 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.8133 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.5661 -DE/DX = 0.0 ! ! A6 A(4,3,6) 123.3831 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 151.2 -DE/DX = 0.0034 ! ! D2 D(1,2,3,6) -23.386 -DE/DX = 0.0011 ! ! D3 D(5,2,3,4) -23.3855 -DE/DX = 0.0011 ! ! D4 D(5,2,3,6) 162.0285 -DE/DX = -0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01216210 RMS(Int)= 0.00812786 Iteration 2 RMS(Cart)= 0.00017915 RMS(Int)= 0.00812572 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00812572 Iteration 1 RMS(Cart)= 0.00304506 RMS(Int)= 0.00203570 Iteration 2 RMS(Cart)= 0.00076269 RMS(Int)= 0.00221850 Iteration 3 RMS(Cart)= 0.00019098 RMS(Int)= 0.00231521 Iteration 4 RMS(Cart)= 0.00004782 RMS(Int)= 0.00234207 Iteration 5 RMS(Cart)= 0.00001197 RMS(Int)= 0.00234895 Iteration 6 RMS(Cart)= 0.00000300 RMS(Int)= 0.00235068 Iteration 7 RMS(Cart)= 0.00000075 RMS(Int)= 0.00235111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.453755 -0.941901 0.674583 2 6 0 -0.005646 0.035300 1.212777 3 6 0 1.293886 -0.035304 2.008306 4 8 0 1.977000 0.941902 2.162600 5 1 0 -0.461285 1.040470 1.129256 6 1 0 1.575497 -1.040467 2.376121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202238 0.000000 3 C 2.378021 1.525331 0.000000 4 O 3.416355 2.378019 1.202241 0.000000 5 H 2.033859 1.106774 2.238446 2.650046 0.000000 6 H 2.650059 2.238450 1.106773 2.033859 3.167562 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 51.8960911 4.8432088 4.4979379 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1200254839 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.17D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003440 -0.001118 0.005612 Rot= 1.000000 0.000111 -0.000000 -0.000182 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.898640389 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000997103 -0.000173622 0.000812456 2 6 0.000212184 -0.000759576 0.000057398 3 6 -0.000145537 0.000763210 -0.000161511 4 8 -0.000271945 0.000170334 0.001256300 5 1 0.000743143 0.000204417 -0.000895255 6 1 0.000459258 -0.000204762 -0.001069387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256300 RMS 0.000641729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001250083 RMS 0.000680569 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95390 R2 0.03163 0.21894 R3 0.02816 0.00834 0.31492 R4 -0.04819 0.05685 0.00762 0.98031 R5 0.01802 0.00282 -0.00895 0.01156 0.32131 A1 0.03252 0.00284 -0.01180 -0.01557 0.00255 A2 0.02179 -0.01581 -0.00592 0.00917 -0.00343 A3 -0.03147 0.00388 0.01023 0.00011 0.00014 A4 -0.01175 0.01017 -0.00097 0.03611 -0.01607 A5 -0.00591 0.00354 0.00061 -0.02673 0.00923 A6 0.01323 -0.01745 -0.00383 0.01554 -0.00451 D1 0.00225 -0.00121 -0.00038 0.00207 -0.00045 D2 0.00201 -0.00102 0.00002 -0.00128 0.00111 D3 0.00054 0.00029 -0.00039 0.00404 -0.00157 D4 0.00030 0.00048 0.00001 0.00069 -0.00000 A1 A2 A3 A4 A5 A1 0.16394 A2 -0.00983 0.16537 A3 0.03831 0.00821 0.13394 A4 -0.00743 0.00116 -0.00611 0.16348 A5 -0.00931 -0.00009 -0.00336 0.03862 0.13754 A6 0.00087 0.00726 -0.00066 -0.01149 0.00999 D1 -0.00005 -0.00007 -0.00352 -0.00022 -0.00441 D2 0.01258 -0.00270 -0.01176 -0.00610 0.00736 D3 -0.00674 0.00130 0.00698 0.01196 -0.01257 D4 0.00590 -0.00133 -0.00126 0.00607 -0.00079 A6 D1 D2 D3 D4 A6 0.16796 D1 -0.00048 0.02897 D2 0.00132 -0.00197 0.03413 D3 -0.00291 -0.00005 -0.03122 0.03538 D4 -0.00111 -0.02665 0.00055 -0.00012 0.03141 ITU= 0 Eigenvalues --- 0.02121 0.05198 0.10500 0.11153 0.16535 Eigenvalues --- 0.18138 0.22736 0.30903 0.32919 0.92676 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.44663570D-04 EMin= 2.12136929D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01791747 RMS(Int)= 0.00033650 Iteration 2 RMS(Cart)= 0.00028134 RMS(Int)= 0.00009953 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009953 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27190 0.00015 0.00000 -0.00007 -0.00007 2.27183 R2 2.88246 0.00002 0.00000 0.00003 0.00003 2.88249 R3 2.09150 -0.00005 0.00000 0.00001 0.00001 2.09151 R4 2.27191 0.00015 0.00000 -0.00008 -0.00008 2.27182 R5 2.09150 -0.00005 0.00000 0.00001 0.00001 2.09151 A1 2.10994 0.00071 0.00000 0.00128 0.00112 2.11107 A2 2.15433 -0.00020 0.00000 -0.00028 -0.00044 2.15388 A3 2.01766 -0.00051 0.00000 -0.00254 -0.00269 2.01496 A4 2.10994 0.00071 0.00000 0.00129 0.00113 2.11107 A5 2.01766 -0.00051 0.00000 -0.00255 -0.00271 2.01495 A6 2.15432 -0.00020 0.00000 -0.00028 -0.00043 2.15389 D1 2.70177 0.00125 0.00000 0.00000 0.00000 2.70177 D2 -0.38769 0.00115 0.00000 0.03188 0.03187 -0.35581 D3 -0.38768 0.00115 0.00000 0.03187 0.03187 -0.35581 D4 2.80605 0.00105 0.00000 0.06375 0.06374 2.86979 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.034499 0.001800 NO RMS Displacement 0.017939 0.001200 NO Predicted change in Energy=-7.275530D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.458549 -0.944065 0.683994 2 6 0 -0.011127 0.033739 1.221580 3 6 0 1.288542 -0.033736 2.017191 4 8 0 1.970807 0.944062 2.171154 5 1 0 -0.449680 1.043981 1.111858 6 1 0 1.585702 -1.043981 2.357865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202201 0.000000 3 C 2.378748 1.525349 0.000000 4 O 3.417374 2.378748 1.202198 0.000000 5 H 2.033587 1.106778 2.236631 2.644022 0.000000 6 H 2.644010 2.236624 1.106778 2.033588 3.170946 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 52.0203722 4.8422857 4.4952640 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1217602504 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.16D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.008251 -0.002951 0.013493 Rot= 1.000000 0.000294 0.000000 -0.000478 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.898712261 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001076019 -0.000435374 0.001662975 2 6 0.001092673 0.000740311 -0.001665391 3 6 0.000983087 -0.000743904 -0.001730409 4 8 -0.000988936 0.000438244 0.001714571 5 1 0.000000885 -0.000000501 0.000013225 6 1 -0.000011689 0.000001224 0.000005029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001730409 RMS 0.000979021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002964683 RMS 0.000884796 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 44 out of 101 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= -7.19D-05 DEPred=-7.28D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 7.0376D-01 2.3453D-01 Trust test= 9.88D-01 RLast= 7.82D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95388 R2 0.03163 0.21894 R3 0.02816 0.00834 0.31492 R4 -0.04821 0.05686 0.00763 0.98029 R5 0.01802 0.00282 -0.00895 0.01157 0.32130 A1 0.03242 0.00285 -0.01178 -0.01568 0.00258 A2 0.02182 -0.01581 -0.00593 0.00920 -0.00343 A3 -0.03141 0.00386 0.01022 0.00018 0.00013 A4 -0.01185 0.01019 -0.00095 0.03600 -0.01604 A5 -0.00585 0.00352 0.00060 -0.02666 0.00922 A6 0.01326 -0.01745 -0.00384 0.01557 -0.00452 D1 0.00240 -0.00127 -0.00040 0.00226 -0.00048 D2 0.00201 -0.00101 0.00001 -0.00128 0.00111 D3 0.00055 0.00030 -0.00039 0.00404 -0.00157 D4 0.00017 0.00055 0.00002 0.00051 0.00001 A1 A2 A3 A4 A5 A1 0.16342 A2 -0.00969 0.16534 A3 0.03865 0.00813 0.13374 A4 -0.00796 0.00130 -0.00576 0.16295 A5 -0.00898 -0.00017 -0.00355 0.03896 0.13736 A6 0.00101 0.00723 -0.00074 -0.01135 0.00991 D1 0.00083 -0.00025 -0.00399 0.00068 -0.00486 D2 0.01260 -0.00272 -0.01180 -0.00608 0.00732 D3 -0.00672 0.00128 0.00694 0.01198 -0.01261 D4 0.00506 -0.00118 -0.00088 0.00521 -0.00043 A6 D1 D2 D3 D4 A6 0.16793 D1 -0.00066 0.02804 D2 0.00129 -0.00215 0.03417 D3 -0.00293 -0.00024 -0.03118 0.03543 D4 -0.00098 -0.02611 0.00082 0.00016 0.03141 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02182 0.05202 0.10390 0.11147 0.16485 Eigenvalues --- 0.18148 0.22729 0.30901 0.32919 0.92670 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.80858745D-08 EMin= 2.18197197D-02 Quartic linear search produced a step of -0.00691. Iteration 1 RMS(Cart)= 0.00034132 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27183 0.00001 0.00000 -0.00001 -0.00001 2.27182 R2 2.88249 -0.00001 -0.00000 -0.00006 -0.00006 2.88244 R3 2.09151 -0.00000 -0.00000 0.00002 0.00002 2.09153 R4 2.27182 0.00001 0.00000 0.00000 0.00000 2.27183 R5 2.09151 -0.00000 -0.00000 0.00002 0.00002 2.09153 A1 2.11107 0.00010 -0.00001 0.00045 0.00045 2.11151 A2 2.15388 0.00004 0.00000 -0.00006 -0.00005 2.15383 A3 2.01496 0.00002 0.00002 -0.00038 -0.00036 2.01460 A4 2.11107 0.00010 -0.00001 0.00044 0.00044 2.11151 A5 2.01495 0.00002 0.00002 -0.00036 -0.00034 2.01461 A6 2.15389 0.00003 0.00000 -0.00007 -0.00006 2.15383 D1 2.70177 0.00296 -0.00000 0.00000 -0.00000 2.70177 D2 -0.35581 0.00098 -0.00022 -0.00022 -0.00044 -0.35625 D3 -0.35581 0.00098 -0.00022 -0.00021 -0.00043 -0.35624 D4 2.86979 -0.00100 -0.00044 -0.00043 -0.00087 2.86892 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000597 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-4.106656D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2022 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5253 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1068 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2022 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1068 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.9552 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.4084 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.4488 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.9554 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.4482 -DE/DX = 0.0 ! ! A6 A(4,3,6) 123.4088 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 154.8 -DE/DX = 0.003 ! ! D2 D(1,2,3,6) -20.3867 -DE/DX = 0.001 ! ! D3 D(5,2,3,4) -20.3862 -DE/DX = 0.001 ! ! D4 D(5,2,3,6) 164.4271 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01213057 RMS(Int)= 0.00812433 Iteration 2 RMS(Cart)= 0.00017992 RMS(Int)= 0.00812218 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00812218 Iteration 1 RMS(Cart)= 0.00303527 RMS(Int)= 0.00203345 Iteration 2 RMS(Cart)= 0.00075977 RMS(Int)= 0.00221598 Iteration 3 RMS(Cart)= 0.00019014 RMS(Int)= 0.00231249 Iteration 4 RMS(Cart)= 0.00004758 RMS(Int)= 0.00233927 Iteration 5 RMS(Cart)= 0.00001191 RMS(Int)= 0.00234613 Iteration 6 RMS(Cart)= 0.00000298 RMS(Int)= 0.00234785 Iteration 7 RMS(Cart)= 0.00000075 RMS(Int)= 0.00234829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.470343 -0.947602 0.697474 2 6 0 -0.003655 0.034919 1.209502 3 6 0 1.295897 -0.034922 2.005043 4 8 0 1.964158 0.947602 2.187785 5 1 0 -0.446948 1.044115 1.109481 6 1 0 1.586587 -1.044111 2.354358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202213 0.000000 3 C 2.379563 1.525319 0.000000 4 O 3.426312 2.379562 1.202215 0.000000 5 H 2.034019 1.106792 2.236931 2.643007 0.000000 6 H 2.643016 2.236933 1.106790 2.034018 3.169490 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 52.8817842 4.8301573 4.4759925 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0882639327 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.14D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003463 -0.000965 0.005647 Rot= 1.000000 0.000096 -0.000000 -0.000157 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.898872440 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000820398 -0.000094483 0.000631175 2 6 0.000055290 -0.000759579 0.000244091 3 6 -0.000240657 0.000763207 0.000063260 4 8 -0.000190713 0.000091272 0.001016470 5 1 0.000717935 0.000176028 -0.000904057 6 1 0.000478542 -0.000176445 -0.001050939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050939 RMS 0.000585502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001164219 RMS 0.000602783 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95388 R2 0.03163 0.21894 R3 0.02816 0.00834 0.31492 R4 -0.04821 0.05686 0.00763 0.98029 R5 0.01802 0.00282 -0.00895 0.01157 0.32130 A1 0.03242 0.00285 -0.01178 -0.01568 0.00258 A2 0.02182 -0.01581 -0.00593 0.00920 -0.00343 A3 -0.03141 0.00386 0.01022 0.00018 0.00013 A4 -0.01185 0.01019 -0.00095 0.03600 -0.01604 A5 -0.00585 0.00352 0.00060 -0.02666 0.00922 A6 0.01326 -0.01745 -0.00384 0.01557 -0.00452 D1 0.00240 -0.00127 -0.00040 0.00226 -0.00048 D2 0.00201 -0.00101 0.00001 -0.00128 0.00111 D3 0.00055 0.00030 -0.00039 0.00404 -0.00157 D4 0.00017 0.00055 0.00002 0.00051 0.00001 A1 A2 A3 A4 A5 A1 0.16342 A2 -0.00969 0.16534 A3 0.03865 0.00813 0.13374 A4 -0.00796 0.00130 -0.00576 0.16295 A5 -0.00898 -0.00017 -0.00355 0.03896 0.13736 A6 0.00101 0.00723 -0.00074 -0.01135 0.00991 D1 0.00083 -0.00025 -0.00399 0.00068 -0.00486 D2 0.01260 -0.00272 -0.01180 -0.00608 0.00732 D3 -0.00672 0.00128 0.00694 0.01198 -0.01261 D4 0.00506 -0.00118 -0.00088 0.00521 -0.00043 A6 D1 D2 D3 D4 A6 0.16793 D1 -0.00066 0.02804 D2 0.00129 -0.00215 0.03417 D3 -0.00293 -0.00024 -0.03118 0.03543 D4 -0.00098 -0.02611 0.00082 0.00016 0.03141 ITU= 0 Eigenvalues --- 0.02179 0.05198 0.10390 0.11155 0.16484 Eigenvalues --- 0.18134 0.22729 0.30902 0.32919 0.92670 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.39903394D-04 EMin= 2.17904157D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01759918 RMS(Int)= 0.00032503 Iteration 2 RMS(Cart)= 0.00027233 RMS(Int)= 0.00009573 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009573 Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27185 0.00013 0.00000 -0.00007 -0.00007 2.27179 R2 2.88244 0.00002 0.00000 0.00006 0.00006 2.88249 R3 2.09153 -0.00005 0.00000 0.00001 0.00001 2.09154 R4 2.27186 0.00012 0.00000 -0.00008 -0.00008 2.27178 R5 2.09153 -0.00005 0.00000 0.00001 0.00001 2.09154 A1 2.11232 0.00062 0.00000 0.00111 0.00096 2.11328 A2 2.15463 -0.00018 0.00000 -0.00021 -0.00036 2.15427 A3 2.01542 -0.00044 0.00000 -0.00211 -0.00226 2.01316 A4 2.11232 0.00062 0.00000 0.00112 0.00097 2.11329 A5 2.01543 -0.00044 0.00000 -0.00213 -0.00228 2.01315 A6 2.15463 -0.00018 0.00000 -0.00020 -0.00035 2.15428 D1 2.76460 0.00088 0.00000 0.00000 0.00000 2.76460 D2 -0.33530 0.00102 0.00000 0.03128 0.03127 -0.30402 D3 -0.33528 0.00102 0.00000 0.03127 0.03127 -0.30401 D4 2.84801 0.00116 0.00000 0.06255 0.06254 2.91055 Item Value Threshold Converged? Maximum Force 0.001456 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.033877 0.001800 NO RMS Displacement 0.017617 0.001200 NO Predicted change in Energy=-7.035586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.475161 -0.949420 0.706675 2 6 0 -0.009066 0.033599 1.218200 3 6 0 1.290615 -0.033595 2.013819 4 8 0 1.958166 0.949416 2.196266 5 1 0 -0.435628 1.047099 1.092251 6 1 0 1.596771 -1.047098 2.336431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202177 0.000000 3 C 2.380194 1.525350 0.000000 4 O 3.427177 2.380196 1.202174 0.000000 5 H 2.033794 1.106797 2.235419 2.637923 0.000000 6 H 2.637906 2.235410 1.106796 2.033795 3.172426 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 52.9905077 4.8293412 4.4737215 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0895868746 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.13D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.008133 -0.002475 0.013301 Rot= 1.000000 0.000246 0.000000 -0.000401 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.898942033 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000931483 -0.000317839 0.001430334 2 6 0.000941951 0.000521709 -0.001434448 3 6 0.000845881 -0.000525614 -0.001491298 4 8 -0.000847478 0.000320981 0.001480249 5 1 0.000002835 -0.000000410 0.000012276 6 1 -0.000011707 0.000001173 0.000002888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001491298 RMS 0.000832001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002535354 RMS 0.000756711 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 45 out of 101 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= -6.96D-05 DEPred=-7.04D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 7.67D-02 DXNew= 7.0376D-01 2.3003D-01 Trust test= 9.89D-01 RLast= 7.67D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95387 R2 0.03164 0.21894 R3 0.02817 0.00834 0.31492 R4 -0.04823 0.05686 0.00763 0.98027 R5 0.01803 0.00282 -0.00896 0.01157 0.32130 A1 0.03233 0.00286 -0.01175 -0.01579 0.00261 A2 0.02184 -0.01582 -0.00593 0.00923 -0.00344 A3 -0.03135 0.00386 0.01021 0.00026 0.00012 A4 -0.01194 0.01019 -0.00093 0.03589 -0.01601 A5 -0.00579 0.00351 0.00059 -0.02659 0.00920 A6 0.01328 -0.01746 -0.00384 0.01560 -0.00453 D1 0.00255 -0.00131 -0.00043 0.00246 -0.00051 D2 0.00202 -0.00100 0.00001 -0.00128 0.00111 D3 0.00055 0.00030 -0.00040 0.00404 -0.00158 D4 0.00002 0.00062 0.00004 0.00030 0.00004 A1 A2 A3 A4 A5 A1 0.16291 A2 -0.00955 0.16531 A3 0.03898 0.00805 0.13354 A4 -0.00848 0.00144 -0.00543 0.16243 A5 -0.00866 -0.00025 -0.00374 0.03929 0.13717 A6 0.00114 0.00720 -0.00081 -0.01121 0.00984 D1 0.00174 -0.00043 -0.00446 0.00161 -0.00531 D2 0.01259 -0.00273 -0.01182 -0.00610 0.00730 D3 -0.00672 0.00127 0.00692 0.01197 -0.01264 D4 0.00412 -0.00102 -0.00045 0.00426 -0.00003 A6 D1 D2 D3 D4 A6 0.16790 D1 -0.00083 0.02719 D2 0.00128 -0.00232 0.03421 D3 -0.00295 -0.00041 -0.03114 0.03547 D4 -0.00083 -0.02559 0.00107 0.00041 0.03139 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02238 0.05200 0.10279 0.11148 0.16436 Eigenvalues --- 0.18144 0.22722 0.30900 0.32919 0.92665 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.01256850D-08 EMin= 2.23759649D-02 Quartic linear search produced a step of -0.00566. Iteration 1 RMS(Cart)= 0.00033043 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27179 0.00001 0.00000 -0.00001 -0.00001 2.27178 R2 2.88249 -0.00001 -0.00000 -0.00005 -0.00006 2.88244 R3 2.09154 -0.00000 -0.00000 0.00002 0.00002 2.09157 R4 2.27178 0.00002 0.00000 0.00000 0.00000 2.27178 R5 2.09154 -0.00000 -0.00000 0.00002 0.00002 2.09156 A1 2.11328 0.00009 -0.00001 0.00049 0.00048 2.11376 A2 2.15427 0.00002 0.00000 -0.00006 -0.00006 2.15421 A3 2.01316 0.00000 0.00001 -0.00041 -0.00040 2.01276 A4 2.11329 0.00009 -0.00001 0.00048 0.00047 2.11376 A5 2.01315 0.00000 0.00001 -0.00039 -0.00038 2.01277 A6 2.15428 0.00002 0.00000 -0.00007 -0.00007 2.15421 D1 2.76460 0.00254 -0.00000 0.00000 -0.00000 2.76460 D2 -0.30402 0.00084 -0.00018 -0.00020 -0.00038 -0.30440 D3 -0.30401 0.00084 -0.00018 -0.00020 -0.00038 -0.30439 D4 2.91055 -0.00086 -0.00035 -0.00040 -0.00075 2.90979 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000550 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-4.626413D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2022 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1068 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2022 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1068 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.0822 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.4306 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.3456 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.0826 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.3449 -DE/DX = 0.0 ! ! A6 A(4,3,6) 123.431 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 158.4 -DE/DX = 0.0025 ! ! D2 D(1,2,3,6) -17.4192 -DE/DX = 0.0008 ! ! D3 D(5,2,3,4) -17.4188 -DE/DX = 0.0008 ! ! D4 D(5,2,3,6) 166.762 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01210218 RMS(Int)= 0.00812116 Iteration 2 RMS(Cart)= 0.00018058 RMS(Int)= 0.00811901 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811901 Iteration 1 RMS(Cart)= 0.00302663 RMS(Int)= 0.00203150 Iteration 2 RMS(Cart)= 0.00075721 RMS(Int)= 0.00221381 Iteration 3 RMS(Cart)= 0.00018941 RMS(Int)= 0.00231014 Iteration 4 RMS(Cart)= 0.00004738 RMS(Int)= 0.00233686 Iteration 5 RMS(Cart)= 0.00001185 RMS(Int)= 0.00234369 Iteration 6 RMS(Cart)= 0.00000296 RMS(Int)= 0.00234541 Iteration 7 RMS(Cart)= 0.00000074 RMS(Int)= 0.00234585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.486630 -0.952433 0.720444 2 6 0 -0.001584 0.034554 1.206084 3 6 0 1.297998 -0.034557 2.001643 4 8 0 1.951110 0.952432 2.212737 5 1 0 -0.432969 1.047180 1.089784 6 1 0 1.597771 -1.047177 2.332950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202189 0.000000 3 C 2.380938 1.525321 0.000000 4 O 3.434826 2.380938 1.202192 0.000000 5 H 2.034144 1.106811 2.235597 2.637013 0.000000 6 H 2.637021 2.235599 1.106809 2.034143 3.171072 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 53.7559758 4.8188663 4.4573499 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0607888695 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.12D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003487 -0.000820 0.005683 Rot= 1.000000 0.000081 -0.000000 -0.000134 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899068390 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000636873 -0.000032437 0.000444059 2 6 -0.000105261 -0.000724987 0.000439154 3 6 -0.000341469 0.000728923 0.000295195 4 8 -0.000107564 0.000029035 0.000767916 5 1 0.000692853 0.000148876 -0.000913432 6 1 0.000498313 -0.000149409 -0.001032891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032891 RMS 0.000544908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001282570 RMS 0.000539130 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95387 R2 0.03164 0.21894 R3 0.02817 0.00834 0.31492 R4 -0.04823 0.05686 0.00763 0.98027 R5 0.01803 0.00282 -0.00896 0.01157 0.32130 A1 0.03233 0.00286 -0.01175 -0.01579 0.00261 A2 0.02184 -0.01582 -0.00593 0.00923 -0.00344 A3 -0.03135 0.00386 0.01021 0.00026 0.00012 A4 -0.01194 0.01019 -0.00093 0.03589 -0.01601 A5 -0.00579 0.00351 0.00059 -0.02659 0.00920 A6 0.01328 -0.01746 -0.00384 0.01560 -0.00453 D1 0.00255 -0.00131 -0.00043 0.00246 -0.00051 D2 0.00202 -0.00100 0.00001 -0.00128 0.00111 D3 0.00055 0.00030 -0.00040 0.00404 -0.00158 D4 0.00002 0.00062 0.00004 0.00030 0.00004 A1 A2 A3 A4 A5 A1 0.16291 A2 -0.00955 0.16531 A3 0.03898 0.00805 0.13354 A4 -0.00848 0.00144 -0.00543 0.16243 A5 -0.00866 -0.00025 -0.00374 0.03929 0.13717 A6 0.00114 0.00720 -0.00081 -0.01121 0.00984 D1 0.00174 -0.00043 -0.00446 0.00161 -0.00531 D2 0.01259 -0.00273 -0.01182 -0.00610 0.00730 D3 -0.00672 0.00127 0.00692 0.01197 -0.01264 D4 0.00412 -0.00102 -0.00045 0.00426 -0.00003 A6 D1 D2 D3 D4 A6 0.16790 D1 -0.00083 0.02719 D2 0.00128 -0.00232 0.03421 D3 -0.00295 -0.00041 -0.03114 0.03547 D4 -0.00083 -0.02559 0.00107 0.00041 0.03139 ITU= 0 Eigenvalues --- 0.02235 0.05199 0.10279 0.11156 0.16436 Eigenvalues --- 0.18131 0.22722 0.30900 0.32919 0.92665 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.35799365D-04 EMin= 2.23539452D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01732552 RMS(Int)= 0.00031530 Iteration 2 RMS(Cart)= 0.00026466 RMS(Int)= 0.00009252 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009252 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27181 0.00010 0.00000 -0.00006 -0.00006 2.27175 R2 2.88244 0.00003 0.00000 0.00007 0.00007 2.88251 R3 2.09157 -0.00004 0.00000 0.00001 0.00001 2.09158 R4 2.27181 0.00010 0.00000 -0.00007 -0.00007 2.27174 R5 2.09157 -0.00004 0.00000 0.00001 0.00001 2.09158 A1 2.11444 0.00052 0.00000 0.00092 0.00077 2.11521 A2 2.15487 -0.00016 0.00000 -0.00012 -0.00027 2.15460 A3 2.01344 -0.00037 0.00000 -0.00167 -0.00182 2.01163 A4 2.11443 0.00052 0.00000 0.00093 0.00078 2.11522 A5 2.01345 -0.00037 0.00000 -0.00169 -0.00184 2.01161 A6 2.15487 -0.00016 0.00000 -0.00012 -0.00026 2.15461 D1 2.82743 0.00050 0.00000 0.00000 0.00000 2.82743 D2 -0.28345 0.00089 0.00000 0.03076 0.03076 -0.25269 D3 -0.28344 0.00089 0.00000 0.03075 0.03075 -0.25269 D4 2.88886 0.00128 0.00000 0.06151 0.06151 2.95037 Item Value Threshold Converged? Maximum Force 0.001448 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.033307 0.001800 NO RMS Displacement 0.017339 0.001200 NO Predicted change in Energy=-6.828757D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.491467 -0.953922 0.729461 2 6 0 -0.006932 0.033476 1.214694 3 6 0 1.292767 -0.033471 2.010323 4 8 0 1.945291 0.953917 2.221152 5 1 0 -0.421921 1.049674 1.072688 6 1 0 1.607958 -1.049673 2.315324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202156 0.000000 3 C 2.381455 1.525360 0.000000 4 O 3.435518 2.381458 1.202153 0.000000 5 H 2.033971 1.106815 2.234394 2.632837 0.000000 6 H 2.632815 2.234383 1.106814 2.033971 3.173612 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 53.8464601 4.8182347 4.4555093 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0619310984 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.11D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.008029 -0.002030 0.013132 Rot= 1.000000 0.000202 0.000000 -0.000329 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899136029 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000784904 -0.000218075 0.001193465 2 6 0.000789809 0.000335467 -0.001198764 3 6 0.000705203 -0.000339472 -0.001248752 4 8 -0.000703308 0.000221359 0.001242210 5 1 0.000004695 -0.000000416 0.000011097 6 1 -0.000011494 0.000001137 0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001248752 RMS 0.000688004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002107808 RMS 0.000629263 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 46 out of 101 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= -6.76D-05 DEPred=-6.83D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 7.54D-02 DXNew= 7.0376D-01 2.2616D-01 Trust test= 9.91D-01 RLast= 7.54D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95385 R2 0.03164 0.21894 R3 0.02817 0.00834 0.31491 R4 -0.04825 0.05686 0.00764 0.98025 R5 0.01803 0.00282 -0.00896 0.01158 0.32130 A1 0.03224 0.00285 -0.01173 -0.01589 0.00263 A2 0.02186 -0.01582 -0.00594 0.00926 -0.00345 A3 -0.03129 0.00385 0.01019 0.00032 0.00010 A4 -0.01203 0.01019 -0.00090 0.03579 -0.01599 A5 -0.00574 0.00351 0.00058 -0.02653 0.00919 A6 0.01330 -0.01746 -0.00385 0.01563 -0.00453 D1 0.00271 -0.00135 -0.00046 0.00267 -0.00055 D2 0.00201 -0.00099 0.00001 -0.00129 0.00111 D3 0.00055 0.00031 -0.00040 0.00403 -0.00158 D4 -0.00015 0.00067 0.00006 0.00007 0.00008 A1 A2 A3 A4 A5 A1 0.16243 A2 -0.00942 0.16527 A3 0.03928 0.00798 0.13336 A4 -0.00896 0.00157 -0.00513 0.16194 A5 -0.00837 -0.00032 -0.00391 0.03958 0.13701 A6 0.00127 0.00717 -0.00089 -0.01108 0.00977 D1 0.00268 -0.00062 -0.00493 0.00257 -0.00576 D2 0.01255 -0.00273 -0.01182 -0.00614 0.00729 D3 -0.00676 0.00127 0.00692 0.01193 -0.01264 D4 0.00311 -0.00084 0.00002 0.00322 0.00041 A6 D1 D2 D3 D4 A6 0.16787 D1 -0.00101 0.02641 D2 0.00128 -0.00246 0.03426 D3 -0.00295 -0.00055 -0.03109 0.03551 D4 -0.00067 -0.02510 0.00130 0.00064 0.03137 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02290 0.05199 0.10174 0.11150 0.16393 Eigenvalues --- 0.18140 0.22715 0.30898 0.32919 0.92660 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01450820D-07 EMin= 2.28986686D-02 Quartic linear search produced a step of -0.00435. Iteration 1 RMS(Cart)= 0.00031880 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27175 0.00001 0.00000 -0.00001 -0.00001 2.27174 R2 2.88251 -0.00001 -0.00000 -0.00005 -0.00005 2.88246 R3 2.09158 -0.00000 -0.00000 0.00002 0.00002 2.09160 R4 2.27174 0.00002 0.00000 0.00000 0.00000 2.27174 R5 2.09158 -0.00000 -0.00000 0.00002 0.00002 2.09160 A1 2.11521 0.00009 -0.00000 0.00052 0.00051 2.11572 A2 2.15460 0.00001 0.00000 -0.00007 -0.00007 2.15453 A3 2.01163 -0.00001 0.00001 -0.00044 -0.00043 2.01119 A4 2.11522 0.00009 -0.00000 0.00051 0.00050 2.11572 A5 2.01161 -0.00001 0.00001 -0.00042 -0.00041 2.01120 A6 2.15461 0.00001 0.00000 -0.00008 -0.00008 2.15453 D1 2.82743 0.00211 -0.00000 0.00000 -0.00000 2.82743 D2 -0.25269 0.00070 -0.00013 -0.00018 -0.00031 -0.25301 D3 -0.25269 0.00070 -0.00013 -0.00017 -0.00031 -0.25299 D4 2.95037 -0.00071 -0.00027 -0.00035 -0.00062 2.94975 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-5.128725D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2022 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1068 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2022 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1068 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.1925 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.4495 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.2576 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.193 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.2568 -DE/DX = 0.0 ! ! A6 A(4,3,6) 123.4498 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 162.0 -DE/DX = 0.0021 ! ! D2 D(1,2,3,6) -14.4783 -DE/DX = 0.0007 ! ! D3 D(5,2,3,4) -14.4778 -DE/DX = 0.0007 ! ! D4 D(5,2,3,6) 169.0439 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01207744 RMS(Int)= 0.00811845 Iteration 2 RMS(Cart)= 0.00018113 RMS(Int)= 0.00811630 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811630 Iteration 1 RMS(Cart)= 0.00301932 RMS(Int)= 0.00202991 Iteration 2 RMS(Cart)= 0.00075509 RMS(Int)= 0.00221205 Iteration 3 RMS(Cart)= 0.00018882 RMS(Int)= 0.00230824 Iteration 4 RMS(Cart)= 0.00004721 RMS(Int)= 0.00233491 Iteration 5 RMS(Cart)= 0.00001181 RMS(Int)= 0.00234174 Iteration 6 RMS(Cart)= 0.00000295 RMS(Int)= 0.00234345 Iteration 7 RMS(Cart)= 0.00000074 RMS(Int)= 0.00234388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.502599 -0.956411 0.743514 2 6 0 0.000554 0.034209 1.202552 3 6 0 1.300172 -0.034213 1.998132 4 8 0 1.937828 0.956411 2.237453 5 1 0 -0.419330 1.049706 1.070128 6 1 0 1.609072 -1.049702 2.311863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202168 0.000000 3 C 2.382121 1.525331 0.000000 4 O 3.441864 2.382122 1.202171 0.000000 5 H 2.034236 1.106830 2.234448 2.632022 0.000000 6 H 2.632030 2.234450 1.106827 2.034234 3.172355 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 54.5017957 4.8094405 4.4420181 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0378821484 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.09D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003510 -0.000683 0.005721 Rot= 1.000000 0.000068 -0.000000 -0.000111 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899228422 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000447636 0.000012382 0.000251718 2 6 -0.000268892 -0.000656133 0.000641756 3 6 -0.000447356 0.000660790 0.000533454 4 8 -0.000022642 -0.000016378 0.000511794 5 1 0.000668021 0.000122792 -0.000923397 6 1 0.000518506 -0.000123453 -0.001015325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015325 RMS 0.000526602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001404144 RMS 0.000497170 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95385 R2 0.03164 0.21894 R3 0.02817 0.00834 0.31491 R4 -0.04825 0.05686 0.00764 0.98025 R5 0.01803 0.00282 -0.00896 0.01158 0.32130 A1 0.03224 0.00285 -0.01173 -0.01589 0.00263 A2 0.02186 -0.01582 -0.00594 0.00926 -0.00345 A3 -0.03129 0.00385 0.01019 0.00032 0.00010 A4 -0.01203 0.01019 -0.00090 0.03579 -0.01599 A5 -0.00574 0.00351 0.00058 -0.02653 0.00919 A6 0.01330 -0.01746 -0.00385 0.01563 -0.00453 D1 0.00271 -0.00135 -0.00046 0.00267 -0.00055 D2 0.00201 -0.00099 0.00001 -0.00129 0.00111 D3 0.00055 0.00031 -0.00040 0.00403 -0.00158 D4 -0.00015 0.00067 0.00006 0.00007 0.00008 A1 A2 A3 A4 A5 A1 0.16243 A2 -0.00942 0.16527 A3 0.03928 0.00798 0.13336 A4 -0.00896 0.00157 -0.00513 0.16194 A5 -0.00837 -0.00032 -0.00391 0.03958 0.13701 A6 0.00127 0.00717 -0.00089 -0.01108 0.00977 D1 0.00268 -0.00062 -0.00493 0.00257 -0.00576 D2 0.01255 -0.00273 -0.01182 -0.00614 0.00729 D3 -0.00676 0.00127 0.00692 0.01193 -0.01264 D4 0.00311 -0.00084 0.00002 0.00322 0.00041 A6 D1 D2 D3 D4 A6 0.16787 D1 -0.00101 0.02641 D2 0.00128 -0.00246 0.03426 D3 -0.00295 -0.00055 -0.03109 0.03551 D4 -0.00067 -0.02510 0.00130 0.00064 0.03137 ITU= 0 Eigenvalues --- 0.02288 0.05200 0.10174 0.11159 0.16393 Eigenvalues --- 0.18128 0.22715 0.30898 0.32919 0.92660 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32344502D-04 EMin= 2.28838744D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01709302 RMS(Int)= 0.00030714 Iteration 2 RMS(Cart)= 0.00025821 RMS(Int)= 0.00008985 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008985 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27177 0.00008 0.00000 -0.00005 -0.00005 2.27171 R2 2.88246 0.00003 0.00000 0.00008 0.00008 2.88254 R3 2.09161 -0.00003 0.00000 0.00000 0.00000 2.09161 R4 2.27177 0.00008 0.00000 -0.00007 -0.00007 2.27171 R5 2.09160 -0.00003 0.00000 0.00001 0.00001 2.09161 A1 2.11624 0.00042 0.00000 0.00071 0.00057 2.11682 A2 2.15504 -0.00014 0.00000 -0.00003 -0.00018 2.15487 A3 2.01172 -0.00030 0.00000 -0.00122 -0.00136 2.01036 A4 2.11624 0.00042 0.00000 0.00073 0.00058 2.11683 A5 2.01173 -0.00030 0.00000 -0.00124 -0.00139 2.01035 A6 2.15504 -0.00014 0.00000 -0.00002 -0.00017 2.15487 D1 2.89026 0.00011 0.00000 0.00000 0.00000 2.89027 D2 -0.23206 0.00076 0.00000 0.03032 0.03032 -0.20174 D3 -0.23204 0.00076 0.00000 0.03031 0.03031 -0.20173 D4 2.92882 0.00140 0.00000 0.06064 0.06063 2.98945 Item Value Threshold Converged? Maximum Force 0.001440 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.032788 0.001800 NO RMS Displacement 0.017102 0.001200 NO Predicted change in Energy=-6.654646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.507453 -0.957586 0.752372 2 6 0 -0.004736 0.033371 1.211085 3 6 0 1.294982 -0.033366 2.006726 4 8 0 1.932158 0.957580 2.245810 5 1 0 -0.408537 1.051739 1.053135 6 1 0 1.619283 -1.051739 2.294512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202139 0.000000 3 C 2.382510 1.525374 0.000000 4 O 3.442371 2.382515 1.202136 0.000000 5 H 2.034117 1.106832 2.233555 2.628725 0.000000 6 H 2.628701 2.233543 1.106831 2.034115 3.174538 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 54.5718508 4.8090503 4.4406249 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0390237820 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.08D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.007939 -0.001608 0.012985 Rot= 1.000000 0.000160 0.000000 -0.000260 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899294429 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000636790 -0.000136287 0.000953370 2 6 0.000636831 0.000182287 -0.000959335 3 6 0.000561589 -0.000186211 -0.001003694 4 8 -0.000557016 0.000139596 0.001001306 5 1 0.000006457 -0.000000491 0.000009722 6 1 -0.000011071 0.000001105 -0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003694 RMS 0.000546818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001682247 RMS 0.000502537 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 47 out of 101 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= -6.60D-05 DEPred=-6.65D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 7.43D-02 DXNew= 7.0376D-01 2.2286D-01 Trust test= 9.92D-01 RLast= 7.43D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95384 R2 0.03164 0.21894 R3 0.02817 0.00834 0.31491 R4 -0.04826 0.05685 0.00764 0.98023 R5 0.01804 0.00282 -0.00896 0.01158 0.32130 A1 0.03216 0.00284 -0.01171 -0.01597 0.00266 A2 0.02188 -0.01582 -0.00594 0.00928 -0.00345 A3 -0.03125 0.00385 0.01018 0.00037 0.00009 A4 -0.01211 0.01018 -0.00088 0.03570 -0.01596 A5 -0.00569 0.00351 0.00056 -0.02648 0.00917 A6 0.01332 -0.01746 -0.00385 0.01565 -0.00454 D1 0.00288 -0.00139 -0.00049 0.00288 -0.00059 D2 0.00200 -0.00098 0.00001 -0.00131 0.00111 D3 0.00054 0.00032 -0.00040 0.00401 -0.00158 D4 -0.00034 0.00073 0.00010 -0.00018 0.00012 A1 A2 A3 A4 A5 A1 0.16201 A2 -0.00931 0.16525 A3 0.03953 0.00791 0.13322 A4 -0.00938 0.00169 -0.00487 0.16151 A5 -0.00812 -0.00038 -0.00405 0.03984 0.13687 A6 0.00137 0.00714 -0.00095 -0.01097 0.00971 D1 0.00364 -0.00081 -0.00540 0.00355 -0.00620 D2 0.01249 -0.00273 -0.01180 -0.00621 0.00731 D3 -0.00683 0.00127 0.00693 0.01186 -0.01263 D4 0.00201 -0.00065 0.00053 0.00210 0.00088 A6 D1 D2 D3 D4 A6 0.16785 D1 -0.00118 0.02571 D2 0.00128 -0.00259 0.03430 D3 -0.00295 -0.00068 -0.03105 0.03555 D4 -0.00049 -0.02465 0.00150 0.00085 0.03132 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02336 0.05198 0.10082 0.11152 0.16356 Eigenvalues --- 0.18136 0.22709 0.30896 0.32919 0.92656 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11752703D-07 EMin= 2.33648751D-02 Quartic linear search produced a step of -0.00299. Iteration 1 RMS(Cart)= 0.00030822 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27171 0.00001 0.00000 -0.00001 -0.00001 2.27170 R2 2.88254 -0.00001 -0.00000 -0.00005 -0.00005 2.88249 R3 2.09161 -0.00000 -0.00000 0.00002 0.00002 2.09163 R4 2.27171 0.00002 0.00000 0.00000 0.00000 2.27171 R5 2.09161 -0.00000 -0.00000 0.00002 0.00002 2.09163 A1 2.11682 0.00008 -0.00000 0.00054 0.00054 2.11736 A2 2.15487 -0.00000 0.00000 -0.00007 -0.00007 2.15480 A3 2.01036 -0.00002 0.00000 -0.00046 -0.00046 2.00990 A4 2.11683 0.00008 -0.00000 0.00053 0.00053 2.11736 A5 2.01035 -0.00002 0.00000 -0.00044 -0.00044 2.00991 A6 2.15487 -0.00000 0.00000 -0.00008 -0.00008 2.15479 D1 2.89027 0.00168 -0.00000 0.00000 -0.00000 2.89027 D2 -0.20174 0.00056 -0.00009 -0.00015 -0.00024 -0.20198 D3 -0.20173 0.00056 -0.00009 -0.00014 -0.00023 -0.20196 D4 2.98945 -0.00057 -0.00018 -0.00029 -0.00047 2.98898 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000445 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-5.600567D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2021 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1068 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2021 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1068 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.2846 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.4648 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.1852 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.2852 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.1843 -DE/DX = 0.0 ! ! A6 A(4,3,6) 123.4651 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 165.6 -DE/DX = 0.0017 ! ! D2 D(1,2,3,6) -11.5588 -DE/DX = 0.0006 ! ! D3 D(5,2,3,4) -11.5583 -DE/DX = 0.0006 ! ! D4 D(5,2,3,6) 171.2829 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01205676 RMS(Int)= 0.00811630 Iteration 2 RMS(Cart)= 0.00018156 RMS(Int)= 0.00811414 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811414 Iteration 1 RMS(Cart)= 0.00301349 RMS(Int)= 0.00202876 Iteration 2 RMS(Cart)= 0.00075345 RMS(Int)= 0.00221078 Iteration 3 RMS(Cart)= 0.00018837 RMS(Int)= 0.00230688 Iteration 4 RMS(Cart)= 0.00004709 RMS(Int)= 0.00233352 Iteration 5 RMS(Cart)= 0.00001177 RMS(Int)= 0.00234033 Iteration 6 RMS(Cart)= 0.00000294 RMS(Int)= 0.00234205 Iteration 7 RMS(Cart)= 0.00000074 RMS(Int)= 0.00234248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.518239 -0.959552 0.766706 2 6 0 0.002746 0.033887 1.198930 3 6 0 1.302401 -0.033891 1.994532 4 8 0 1.924287 0.959551 2.261929 5 1 0 -0.406009 1.051724 1.050481 6 1 0 1.620511 -1.051720 2.291064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202150 0.000000 3 C 2.383094 1.525346 0.000000 4 O 3.447403 2.383095 1.202153 0.000000 5 H 2.034295 1.106847 2.233485 2.628000 0.000000 6 H 2.628006 2.233487 1.106843 2.034292 3.173375 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 55.1043223 4.8019593 4.4299981 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0197687229 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.07D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003534 -0.000551 0.005759 Rot= 1.000000 0.000055 -0.000000 -0.000090 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899352720 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000253547 0.000040159 0.000054673 2 6 -0.000435294 -0.000553759 0.000851153 3 6 -0.000558064 0.000559031 0.000777308 4 8 0.000064294 -0.000044677 0.000249163 5 1 0.000643533 0.000097611 -0.000933983 6 1 0.000539077 -0.000098366 -0.000998315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998315 RMS 0.000536384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001528833 RMS 0.000484541 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95384 R2 0.03164 0.21894 R3 0.02817 0.00834 0.31491 R4 -0.04826 0.05685 0.00764 0.98023 R5 0.01804 0.00282 -0.00896 0.01158 0.32130 A1 0.03216 0.00284 -0.01171 -0.01597 0.00266 A2 0.02188 -0.01582 -0.00594 0.00928 -0.00345 A3 -0.03125 0.00385 0.01018 0.00037 0.00009 A4 -0.01211 0.01018 -0.00088 0.03570 -0.01596 A5 -0.00569 0.00351 0.00056 -0.02648 0.00917 A6 0.01332 -0.01746 -0.00385 0.01565 -0.00454 D1 0.00288 -0.00139 -0.00049 0.00288 -0.00059 D2 0.00200 -0.00098 0.00001 -0.00131 0.00111 D3 0.00054 0.00032 -0.00040 0.00401 -0.00158 D4 -0.00034 0.00073 0.00010 -0.00018 0.00012 A1 A2 A3 A4 A5 A1 0.16201 A2 -0.00931 0.16525 A3 0.03953 0.00791 0.13322 A4 -0.00938 0.00169 -0.00487 0.16151 A5 -0.00812 -0.00038 -0.00405 0.03984 0.13687 A6 0.00137 0.00714 -0.00095 -0.01097 0.00971 D1 0.00364 -0.00081 -0.00540 0.00355 -0.00620 D2 0.01249 -0.00273 -0.01180 -0.00621 0.00731 D3 -0.00683 0.00127 0.00693 0.01186 -0.01263 D4 0.00201 -0.00065 0.00053 0.00210 0.00088 A6 D1 D2 D3 D4 A6 0.16785 D1 -0.00118 0.02571 D2 0.00128 -0.00259 0.03430 D3 -0.00295 -0.00068 -0.03105 0.03555 D4 -0.00049 -0.02465 0.00150 0.00085 0.03132 ITU= 0 Eigenvalues --- 0.02336 0.05203 0.10082 0.11161 0.16356 Eigenvalues --- 0.18125 0.22709 0.30896 0.32918 0.92656 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29532900D-04 EMin= 2.33571931D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01689898 RMS(Int)= 0.00030038 Iteration 2 RMS(Cart)= 0.00025284 RMS(Int)= 0.00008764 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008764 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27173 0.00006 0.00000 -0.00005 -0.00005 2.27169 R2 2.88249 0.00003 0.00000 0.00008 0.00008 2.88256 R3 2.09164 -0.00002 0.00000 -0.00000 -0.00000 2.09164 R4 2.27174 0.00005 0.00000 -0.00006 -0.00006 2.27168 R5 2.09163 -0.00002 0.00000 0.00000 0.00000 2.09163 A1 2.11773 0.00032 0.00000 0.00050 0.00036 2.11809 A2 2.15515 -0.00011 0.00000 0.00006 -0.00008 2.15508 A3 2.01028 -0.00022 0.00000 -0.00077 -0.00091 2.00937 A4 2.11772 0.00032 0.00000 0.00051 0.00037 2.11810 A5 2.01029 -0.00022 0.00000 -0.00079 -0.00093 2.00936 A6 2.15515 -0.00011 0.00000 0.00007 -0.00007 2.15508 D1 2.95310 -0.00028 0.00000 0.00000 0.00000 2.95310 D2 -0.18103 0.00062 0.00000 0.02995 0.02995 -0.15108 D3 -0.18102 0.00062 0.00000 0.02995 0.02995 -0.15107 D4 2.96804 0.00153 0.00000 0.05990 0.05990 3.02794 Item Value Threshold Converged? Maximum Force 0.001435 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.032317 0.001800 NO RMS Displacement 0.016904 0.001200 NO Predicted change in Energy=-6.513043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.523111 -0.960423 0.775427 2 6 0 -0.002491 0.033288 1.207398 3 6 0 1.297244 -0.033283 2.003050 4 8 0 1.918747 0.960418 2.270240 5 1 0 -0.395458 1.053320 1.033563 6 1 0 1.630764 -1.053320 2.273962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202125 0.000000 3 C 2.383346 1.525388 0.000000 4 O 3.447719 2.383351 1.202122 0.000000 5 H 2.034230 1.106846 2.232902 2.625556 0.000000 6 H 2.625531 2.232890 1.106844 2.034229 3.175232 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 55.1523053 4.8018492 4.4290608 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0210423814 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.07D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.007863 -0.001206 0.012860 Rot= 1.000000 0.000120 0.000000 -0.000195 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899417415 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000487449 -0.000072571 0.000710891 2 6 0.000483378 0.000062795 -0.000716942 3 6 0.000415483 -0.000066616 -0.000756818 4 8 -0.000409107 0.000075891 0.000758189 5 1 0.000008105 -0.000000595 0.000008132 6 1 -0.000010410 0.000001095 -0.000003452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758189 RMS 0.000408106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001258493 RMS 0.000376541 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 48 out of 101 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= -6.47D-05 DEPred=-6.51D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 7.34D-02 DXNew= 7.0376D-01 2.2011D-01 Trust test= 9.93D-01 RLast= 7.34D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95383 R2 0.03163 0.21894 R3 0.02818 0.00834 0.31491 R4 -0.04827 0.05685 0.00765 0.98022 R5 0.01804 0.00282 -0.00896 0.01159 0.32130 A1 0.03211 0.00283 -0.01169 -0.01603 0.00267 A2 0.02190 -0.01582 -0.00595 0.00930 -0.00346 A3 -0.03121 0.00386 0.01017 0.00041 0.00008 A4 -0.01217 0.01016 -0.00086 0.03564 -0.01594 A5 -0.00566 0.00352 0.00055 -0.02644 0.00916 A6 0.01334 -0.01746 -0.00386 0.01567 -0.00454 D1 0.00304 -0.00142 -0.00053 0.00309 -0.00063 D2 0.00199 -0.00098 0.00001 -0.00133 0.00111 D3 0.00052 0.00033 -0.00040 0.00399 -0.00157 D4 -0.00054 0.00077 0.00015 -0.00044 0.00017 A1 A2 A3 A4 A5 A1 0.16169 A2 -0.00922 0.16523 A3 0.03973 0.00787 0.13311 A4 -0.00971 0.00178 -0.00467 0.16118 A5 -0.00793 -0.00043 -0.00416 0.04003 0.13677 A6 0.00146 0.00712 -0.00099 -0.01088 0.00966 D1 0.00461 -0.00099 -0.00587 0.00453 -0.00664 D2 0.01239 -0.00272 -0.01177 -0.00630 0.00734 D3 -0.00692 0.00128 0.00697 0.01176 -0.01259 D4 0.00086 -0.00044 0.00107 0.00093 0.00138 A6 D1 D2 D3 D4 A6 0.16783 D1 -0.00135 0.02511 D2 0.00129 -0.00269 0.03433 D3 -0.00294 -0.00078 -0.03102 0.03559 D4 -0.00030 -0.02424 0.00167 0.00102 0.03127 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02375 0.05198 0.10009 0.11154 0.16328 Eigenvalues --- 0.18132 0.22703 0.30895 0.32919 0.92653 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20209239D-07 EMin= 2.37498943D-02 Quartic linear search produced a step of -0.00155. Iteration 1 RMS(Cart)= 0.00029977 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27169 0.00002 0.00000 -0.00001 -0.00001 2.27168 R2 2.88256 -0.00000 -0.00000 -0.00005 -0.00005 2.88251 R3 2.09164 -0.00000 0.00000 0.00002 0.00002 2.09166 R4 2.27168 0.00002 0.00000 0.00000 0.00000 2.27168 R5 2.09163 -0.00000 -0.00000 0.00002 0.00002 2.09165 A1 2.11809 0.00008 -0.00000 0.00056 0.00056 2.11865 A2 2.15508 -0.00001 0.00000 -0.00008 -0.00008 2.15500 A3 2.00937 -0.00003 0.00000 -0.00048 -0.00048 2.00889 A4 2.11810 0.00008 -0.00000 0.00055 0.00055 2.11865 A5 2.00936 -0.00003 0.00000 -0.00046 -0.00046 2.00890 A6 2.15508 -0.00001 0.00000 -0.00009 -0.00009 2.15500 D1 2.95310 0.00126 -0.00000 0.00000 -0.00000 2.95310 D2 -0.15108 0.00042 -0.00005 -0.00011 -0.00015 -0.15123 D3 -0.15107 0.00042 -0.00005 -0.00010 -0.00015 -0.15122 D4 3.02794 -0.00042 -0.00009 -0.00021 -0.00030 3.02763 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-5.911649D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2021 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1068 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2021 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1068 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.3574 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.4768 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.1286 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.358 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.1277 -DE/DX = 0.0 ! ! A6 A(4,3,6) 123.4771 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 169.2001 -DE/DX = 0.0013 ! ! D2 D(1,2,3,6) -8.6562 -DE/DX = 0.0004 ! ! D3 D(5,2,3,4) -8.6557 -DE/DX = 0.0004 ! ! D4 D(5,2,3,6) 173.488 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01204032 RMS(Int)= 0.00811467 Iteration 2 RMS(Cart)= 0.00018188 RMS(Int)= 0.00811251 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811251 Iteration 1 RMS(Cart)= 0.00300932 RMS(Int)= 0.00202813 Iteration 2 RMS(Cart)= 0.00075235 RMS(Int)= 0.00221010 Iteration 3 RMS(Cart)= 0.00018809 RMS(Int)= 0.00230616 Iteration 4 RMS(Cart)= 0.00004702 RMS(Int)= 0.00233279 Iteration 5 RMS(Cart)= 0.00001176 RMS(Int)= 0.00233960 Iteration 6 RMS(Cart)= 0.00000294 RMS(Int)= 0.00234131 Iteration 7 RMS(Cart)= 0.00000073 RMS(Int)= 0.00234174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.533542 -0.961866 0.790037 2 6 0 0.004980 0.033591 1.195241 3 6 0 1.304670 -0.033595 1.990864 4 8 0 1.910468 0.961866 2.286169 5 1 0 -0.392988 1.053260 1.030810 6 1 0 1.632107 -1.053256 2.270521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202136 0.000000 3 C 2.383841 1.525360 0.000000 4 O 3.451425 2.383842 1.202138 0.000000 5 H 2.034320 1.106861 2.232711 2.624916 0.000000 6 H 2.624923 2.232713 1.106857 2.034317 3.174162 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 55.5510961 4.7964836 4.4212886 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0066296623 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.06D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003559 -0.000424 0.005799 Rot= 1.000000 0.000042 -0.000000 -0.000069 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899441443 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000055597 0.000050888 -0.000146840 2 6 -0.000604041 -0.000418684 0.001066829 3 6 -0.000673588 0.000423960 0.001025945 4 8 0.000153786 -0.000055373 -0.000018845 5 1 0.000619490 0.000073164 -0.000945162 6 1 0.000559949 -0.000073956 -0.000981927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066829 RMS 0.000576593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001656583 RMS 0.000505231 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95383 R2 0.03163 0.21894 R3 0.02818 0.00834 0.31491 R4 -0.04827 0.05685 0.00765 0.98022 R5 0.01804 0.00282 -0.00896 0.01159 0.32130 A1 0.03211 0.00283 -0.01169 -0.01603 0.00267 A2 0.02190 -0.01582 -0.00595 0.00930 -0.00346 A3 -0.03121 0.00386 0.01017 0.00041 0.00008 A4 -0.01217 0.01016 -0.00086 0.03564 -0.01594 A5 -0.00566 0.00352 0.00055 -0.02644 0.00916 A6 0.01334 -0.01746 -0.00386 0.01567 -0.00454 D1 0.00304 -0.00142 -0.00053 0.00309 -0.00063 D2 0.00199 -0.00098 0.00001 -0.00133 0.00111 D3 0.00052 0.00033 -0.00040 0.00399 -0.00157 D4 -0.00054 0.00077 0.00015 -0.00044 0.00017 A1 A2 A3 A4 A5 A1 0.16169 A2 -0.00922 0.16523 A3 0.03973 0.00787 0.13311 A4 -0.00971 0.00178 -0.00467 0.16118 A5 -0.00793 -0.00043 -0.00416 0.04003 0.13677 A6 0.00146 0.00712 -0.00099 -0.01088 0.00966 D1 0.00461 -0.00099 -0.00587 0.00453 -0.00664 D2 0.01239 -0.00272 -0.01177 -0.00630 0.00734 D3 -0.00692 0.00128 0.00697 0.01176 -0.01259 D4 0.00086 -0.00044 0.00107 0.00093 0.00138 A6 D1 D2 D3 D4 A6 0.16783 D1 -0.00135 0.02511 D2 0.00129 -0.00269 0.03433 D3 -0.00294 -0.00078 -0.03102 0.03559 D4 -0.00030 -0.02424 0.00167 0.00102 0.03127 ITU= 0 Eigenvalues --- 0.02375 0.05206 0.10009 0.11164 0.16328 Eigenvalues --- 0.18122 0.22703 0.30895 0.32918 0.92653 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27354615D-04 EMin= 2.37491817D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01674127 RMS(Int)= 0.00029491 Iteration 2 RMS(Cart)= 0.00024847 RMS(Int)= 0.00008587 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008587 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27171 0.00003 0.00000 -0.00004 -0.00004 2.27167 R2 2.88251 0.00003 0.00000 0.00007 0.00007 2.88259 R3 2.09166 -0.00001 0.00000 -0.00001 -0.00001 2.09165 R4 2.27171 0.00003 0.00000 -0.00005 -0.00005 2.27166 R5 2.09166 -0.00001 0.00000 -0.00000 -0.00000 2.09165 A1 2.11886 0.00022 0.00000 0.00028 0.00014 2.11900 A2 2.15520 -0.00008 0.00000 0.00016 0.00003 2.15523 A3 2.00911 -0.00014 0.00000 -0.00031 -0.00045 2.00866 A4 2.11886 0.00022 0.00000 0.00029 0.00016 2.11902 A5 2.00912 -0.00014 0.00000 -0.00034 -0.00047 2.00865 A6 2.15520 -0.00008 0.00000 0.00017 0.00004 2.15523 D1 3.01593 -0.00068 0.00000 0.00000 0.00000 3.01593 D2 -0.13029 0.00049 0.00000 0.02965 0.02965 -0.10064 D3 -0.13028 0.00049 0.00000 0.02965 0.02965 -0.10063 D4 3.00669 0.00166 0.00000 0.05930 0.05930 3.06599 Item Value Threshold Converged? Maximum Force 0.001430 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.031895 0.001800 NO RMS Displacement 0.016743 0.001200 NO Predicted change in Energy=-6.403100D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.538435 -0.962444 0.798642 2 6 0 -0.000209 0.033226 1.203654 3 6 0 1.299541 -0.033221 1.999315 4 8 0 1.905042 0.962438 2.294446 5 1 0 -0.382662 1.054436 1.013942 6 1 0 1.642420 -1.054436 2.253643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202115 0.000000 3 C 2.383952 1.525399 0.000000 4 O 3.451548 2.383956 1.202111 0.000000 5 H 2.034311 1.106856 2.232435 2.623307 0.000000 6 H 2.623284 2.232424 1.106855 2.034310 3.175713 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 55.5759562 4.7966747 4.4208079 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0081150807 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.05D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.007799 -0.000819 0.012755 Rot= 1.000000 0.000082 0.000000 -0.000133 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899505140 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000337154 -0.000027019 0.000466771 2 6 0.000329806 -0.000022409 -0.000472298 3 6 0.000267361 0.000018608 -0.000508785 4 8 -0.000260084 0.000030379 0.000513444 5 1 0.000009579 -0.000000701 0.000006344 6 1 -0.000009506 0.000001141 -0.000005476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513444 RMS 0.000271595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836249 RMS 0.000251378 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 49 out of 101 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= -6.37D-05 DEPred=-6.40D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 7.26D-02 DXNew= 7.0376D-01 2.1788D-01 Trust test= 9.95D-01 RLast= 7.26D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95382 R2 0.03163 0.21895 R3 0.02818 0.00834 0.31491 R4 -0.04828 0.05684 0.00765 0.98021 R5 0.01804 0.00282 -0.00896 0.01159 0.32130 A1 0.03207 0.00281 -0.01168 -0.01607 0.00269 A2 0.02191 -0.01582 -0.00595 0.00931 -0.00346 A3 -0.03120 0.00387 0.01016 0.00043 0.00007 A4 -0.01220 0.01014 -0.00085 0.03561 -0.01593 A5 -0.00564 0.00352 0.00055 -0.02642 0.00916 A6 0.01335 -0.01746 -0.00386 0.01568 -0.00454 D1 0.00321 -0.00144 -0.00058 0.00331 -0.00068 D2 0.00197 -0.00097 0.00001 -0.00136 0.00111 D3 0.00050 0.00034 -0.00039 0.00396 -0.00157 D4 -0.00074 0.00081 0.00020 -0.00070 0.00022 A1 A2 A3 A4 A5 A1 0.16146 A2 -0.00916 0.16521 A3 0.03985 0.00783 0.13304 A4 -0.00994 0.00184 -0.00455 0.16095 A5 -0.00781 -0.00046 -0.00422 0.04015 0.13671 A6 0.00152 0.00711 -0.00102 -0.01083 0.00964 D1 0.00558 -0.00117 -0.00632 0.00552 -0.00706 D2 0.01228 -0.00270 -0.01172 -0.00642 0.00739 D3 -0.00703 0.00130 0.00702 0.01165 -0.01255 D4 -0.00033 -0.00022 0.00163 -0.00029 0.00190 A6 D1 D2 D3 D4 A6 0.16782 D1 -0.00151 0.02460 D2 0.00131 -0.00276 0.03436 D3 -0.00292 -0.00086 -0.03099 0.03562 D4 -0.00011 -0.02389 0.00181 0.00116 0.03119 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02403 0.05200 0.09961 0.11157 0.16309 Eigenvalues --- 0.18129 0.22699 0.30895 0.32919 0.92651 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25901819D-07 EMin= 2.40304938D-02 Quartic linear search produced a step of -0.00007. Iteration 1 RMS(Cart)= 0.00029498 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27167 0.00002 0.00000 -0.00001 -0.00001 2.27166 R2 2.88259 -0.00000 -0.00000 -0.00005 -0.00005 2.88254 R3 2.09165 -0.00000 0.00000 0.00002 0.00002 2.09168 R4 2.27166 0.00002 0.00000 0.00000 0.00000 2.27166 R5 2.09165 -0.00001 0.00000 0.00002 0.00002 2.09167 A1 2.11900 0.00007 -0.00000 0.00058 0.00058 2.11958 A2 2.15523 -0.00002 -0.00000 -0.00008 -0.00008 2.15515 A3 2.00866 -0.00004 0.00000 -0.00050 -0.00050 2.00817 A4 2.11902 0.00007 -0.00000 0.00056 0.00056 2.11958 A5 2.00865 -0.00004 0.00000 -0.00047 -0.00047 2.00818 A6 2.15523 -0.00002 -0.00000 -0.00009 -0.00009 2.15514 D1 3.01593 0.00084 -0.00000 0.00000 -0.00000 3.01593 D2 -0.10064 0.00028 -0.00000 -0.00006 -0.00007 -0.10070 D3 -0.10063 0.00028 -0.00000 -0.00006 -0.00006 -0.10069 D4 3.06599 -0.00028 -0.00000 -0.00012 -0.00013 3.06586 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000451 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-6.251232D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2021 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1069 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2021 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1069 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.41 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.4854 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.088 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.4106 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.0871 -DE/DX = 0.0 ! ! A6 A(4,3,6) 123.4857 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 172.8 -DE/DX = 0.0008 ! ! D2 D(1,2,3,6) -5.7662 -DE/DX = 0.0003 ! ! D3 D(5,2,3,4) -5.7656 -DE/DX = 0.0003 ! ! D4 D(5,2,3,6) 175.6681 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01202870 RMS(Int)= 0.00811384 Iteration 2 RMS(Cart)= 0.00018210 RMS(Int)= 0.00811169 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811169 Iteration 1 RMS(Cart)= 0.00300674 RMS(Int)= 0.00202795 Iteration 2 RMS(Cart)= 0.00075178 RMS(Int)= 0.00220992 Iteration 3 RMS(Cart)= 0.00018797 RMS(Int)= 0.00230599 Iteration 4 RMS(Cart)= 0.00004700 RMS(Int)= 0.00233262 Iteration 5 RMS(Cart)= 0.00001175 RMS(Int)= 0.00233944 Iteration 6 RMS(Cart)= 0.00000294 RMS(Int)= 0.00234115 Iteration 7 RMS(Cart)= 0.00000073 RMS(Int)= 0.00234158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.548503 -0.963362 0.813525 2 6 0 0.007246 0.033322 1.191504 3 6 0 1.306967 -0.033325 1.987146 4 8 0 1.896355 0.963362 2.310175 5 1 0 -0.380248 1.054332 1.011087 6 1 0 1.643879 -1.054328 2.250205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202125 0.000000 3 C 2.384350 1.525373 0.000000 4 O 3.453919 2.384351 1.202128 0.000000 5 H 2.034313 1.106871 2.232126 2.622751 0.000000 6 H 2.622759 2.232128 1.106868 2.034309 3.174736 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 55.8326480 4.7930574 4.4158876 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.9985986105 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.05D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003583 -0.000298 0.005839 Rot= 1.000000 0.000029 -0.000000 -0.000049 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899494704 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000145053 0.000044165 -0.000352897 2 6 -0.000774591 -0.000251433 0.001288634 3 6 -0.000793945 0.000256108 0.001278701 4 8 0.000246356 -0.000048062 -0.000291159 5 1 0.000596031 0.000049286 -0.000956965 6 1 0.000581096 -0.000050063 -0.000966314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288634 RMS 0.000645390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001787562 RMS 0.000557107 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95382 R2 0.03163 0.21895 R3 0.02818 0.00834 0.31491 R4 -0.04828 0.05684 0.00765 0.98021 R5 0.01804 0.00282 -0.00896 0.01159 0.32130 A1 0.03207 0.00281 -0.01168 -0.01607 0.00269 A2 0.02191 -0.01582 -0.00595 0.00931 -0.00346 A3 -0.03120 0.00387 0.01016 0.00043 0.00007 A4 -0.01220 0.01014 -0.00085 0.03561 -0.01593 A5 -0.00564 0.00352 0.00055 -0.02642 0.00916 A6 0.01335 -0.01746 -0.00386 0.01568 -0.00454 D1 0.00321 -0.00144 -0.00058 0.00331 -0.00068 D2 0.00197 -0.00097 0.00001 -0.00136 0.00111 D3 0.00050 0.00034 -0.00039 0.00396 -0.00157 D4 -0.00074 0.00081 0.00020 -0.00070 0.00022 A1 A2 A3 A4 A5 A1 0.16146 A2 -0.00916 0.16521 A3 0.03985 0.00783 0.13304 A4 -0.00994 0.00184 -0.00455 0.16095 A5 -0.00781 -0.00046 -0.00422 0.04015 0.13671 A6 0.00152 0.00711 -0.00102 -0.01083 0.00964 D1 0.00558 -0.00117 -0.00632 0.00552 -0.00706 D2 0.01228 -0.00270 -0.01172 -0.00642 0.00739 D3 -0.00703 0.00130 0.00702 0.01165 -0.01255 D4 -0.00033 -0.00022 0.00163 -0.00029 0.00190 A6 D1 D2 D3 D4 A6 0.16782 D1 -0.00151 0.02460 D2 0.00131 -0.00276 0.03436 D3 -0.00292 -0.00086 -0.03099 0.03562 D4 -0.00011 -0.02389 0.00181 0.00116 0.03119 ITU= 0 Eigenvalues --- 0.02404 0.05210 0.09961 0.11167 0.16309 Eigenvalues --- 0.18120 0.22699 0.30895 0.32918 0.92651 Eigenvalues --- 1.021161000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25821016D-04 EMin= 2.40365979D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01662037 RMS(Int)= 0.00029070 Iteration 2 RMS(Cart)= 0.00024509 RMS(Int)= 0.00008452 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008452 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27169 0.00001 0.00000 -0.00003 -0.00003 2.27166 R2 2.88254 0.00003 0.00000 0.00007 0.00007 2.88260 R3 2.09168 -0.00001 0.00000 -0.00002 -0.00002 2.09167 R4 2.27169 0.00000 0.00000 -0.00004 -0.00004 2.27165 R5 2.09168 -0.00001 0.00000 -0.00001 -0.00001 2.09167 A1 2.11963 0.00012 0.00000 0.00006 -0.00007 2.11956 A2 2.15519 -0.00004 0.00000 0.00026 0.00013 2.15532 A3 2.00823 -0.00005 0.00000 0.00014 0.00001 2.00824 A4 2.11963 0.00012 0.00000 0.00007 -0.00006 2.11957 A5 2.00824 -0.00005 0.00000 0.00012 -0.00002 2.00822 A6 2.15518 -0.00004 0.00000 0.00027 0.00014 2.15532 D1 3.07876 -0.00108 0.00000 0.00000 0.00000 3.07876 D2 -0.07976 0.00035 0.00000 0.02942 0.02942 -0.05034 D3 -0.07975 0.00035 0.00000 0.02941 0.02941 -0.05033 D4 3.04492 0.00179 0.00000 0.05883 0.05883 3.10375 Item Value Threshold Converged? Maximum Force 0.001426 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.031834 0.001800 NO RMS Displacement 0.016618 0.001200 NO Predicted change in Energy=-6.325614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.553426 -0.963653 0.822031 2 6 0 0.002099 0.033188 1.199873 3 6 0 1.301859 -0.033183 1.995540 4 8 0 1.891028 0.963649 2.318434 5 1 0 -0.370130 1.055100 0.994241 6 1 0 1.654267 -1.055101 2.233523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202108 0.000000 3 C 2.384319 1.525407 0.000000 4 O 3.453848 2.384322 1.202105 0.000000 5 H 2.034360 1.106862 2.232153 2.621962 0.000000 6 H 2.621942 2.232144 1.106862 2.034359 3.175996 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 55.8338771 4.7935581 4.4158590 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0003295686 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.05D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.007749 -0.000442 0.012672 Rot= 1.000000 0.000044 0.000000 -0.000072 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899557725 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000186317 0.000000302 0.000221493 2 6 0.000176528 -0.000073255 -0.000225895 3 6 0.000117542 0.000069412 -0.000260199 4 8 -0.000110249 0.000003088 0.000267675 5 1 0.000010908 -0.000000793 0.000004412 6 1 -0.000008412 0.000001246 -0.000007485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267675 RMS 0.000137790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415019 RMS 0.000127926 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 50 out of 101 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= -6.30D-05 DEPred=-6.33D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 7.21D-02 DXNew= 7.0376D-01 2.1616D-01 Trust test= 9.96D-01 RLast= 7.21D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95382 R2 0.03162 0.21895 R3 0.02818 0.00834 0.31491 R4 -0.04827 0.05684 0.00765 0.98022 R5 0.01804 0.00282 -0.00896 0.01159 0.32130 A1 0.03206 0.00279 -0.01167 -0.01607 0.00269 A2 0.02191 -0.01581 -0.00595 0.00931 -0.00346 A3 -0.03119 0.00388 0.01016 0.00043 0.00007 A4 -0.01221 0.01012 -0.00084 0.03560 -0.01593 A5 -0.00564 0.00353 0.00055 -0.02642 0.00916 A6 0.01335 -0.01745 -0.00386 0.01568 -0.00454 D1 0.00337 -0.00146 -0.00062 0.00352 -0.00072 D2 0.00194 -0.00096 0.00002 -0.00139 0.00112 D3 0.00048 0.00034 -0.00039 0.00393 -0.00156 D4 -0.00095 0.00085 0.00025 -0.00098 0.00028 A1 A2 A3 A4 A5 A1 0.16136 A2 -0.00913 0.16521 A3 0.03989 0.00782 0.13303 A4 -0.01005 0.00186 -0.00451 0.16084 A5 -0.00777 -0.00047 -0.00423 0.04019 0.13670 A6 0.00154 0.00710 -0.00103 -0.01080 0.00963 D1 0.00654 -0.00135 -0.00677 0.00650 -0.00748 D2 0.01215 -0.00268 -0.01166 -0.00654 0.00744 D3 -0.00716 0.00132 0.00708 0.01152 -0.01249 D4 -0.00155 -0.00000 0.00219 -0.00153 0.00243 A6 D1 D2 D3 D4 A6 0.16781 D1 -0.00167 0.02419 D2 0.00133 -0.00282 0.03438 D3 -0.00290 -0.00092 -0.03096 0.03564 D4 0.00009 -0.02360 0.00191 0.00127 0.03110 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02419 0.05202 0.09942 0.11159 0.16300 Eigenvalues --- 0.18126 0.22696 0.30895 0.32918 0.92651 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29227171D-07 EMin= 2.41898640D-02 Quartic linear search produced a step of 0.00148. Iteration 1 RMS(Cart)= 0.00029609 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27166 0.00002 -0.00000 -0.00001 -0.00001 2.27164 R2 2.88260 -0.00000 0.00000 -0.00005 -0.00005 2.88255 R3 2.09167 -0.00001 -0.00000 0.00002 0.00002 2.09169 R4 2.27165 0.00002 -0.00000 0.00000 0.00000 2.27165 R5 2.09167 -0.00001 -0.00000 0.00002 0.00002 2.09169 A1 2.11956 0.00007 -0.00000 0.00058 0.00058 2.12014 A2 2.15532 -0.00002 0.00000 -0.00008 -0.00008 2.15523 A3 2.00824 -0.00005 0.00000 -0.00050 -0.00050 2.00773 A4 2.11957 0.00007 -0.00000 0.00057 0.00057 2.12014 A5 2.00822 -0.00004 -0.00000 -0.00048 -0.00048 2.00774 A6 2.15532 -0.00002 0.00000 -0.00009 -0.00009 2.15523 D1 3.07876 0.00042 0.00000 0.00000 -0.00000 3.07876 D2 -0.05034 0.00014 0.00004 -0.00001 0.00003 -0.05031 D3 -0.05033 0.00014 0.00004 -0.00001 0.00003 -0.05030 D4 3.10375 -0.00014 0.00009 -0.00003 0.00006 3.10381 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-6.469299D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2021 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1069 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2021 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1069 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.4419 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.4905 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.0634 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.4424 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.0626 -DE/DX = 0.0 ! ! A6 A(4,3,6) 123.4908 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 176.4 -DE/DX = 0.0004 ! ! D2 D(1,2,3,6) -2.8844 -DE/DX = 0.0001 ! ! D3 D(5,2,3,4) -2.8838 -DE/DX = 0.0001 ! ! D4 D(5,2,3,6) 177.8317 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01202188 RMS(Int)= 0.00811372 Iteration 2 RMS(Cart)= 0.00018220 RMS(Int)= 0.00811156 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811156 Iteration 1 RMS(Cart)= 0.00300588 RMS(Int)= 0.00202830 Iteration 2 RMS(Cart)= 0.00075179 RMS(Int)= 0.00221034 Iteration 3 RMS(Cart)= 0.00018804 RMS(Int)= 0.00230648 Iteration 4 RMS(Cart)= 0.00004703 RMS(Int)= 0.00233314 Iteration 5 RMS(Cart)= 0.00001176 RMS(Int)= 0.00233996 Iteration 6 RMS(Cart)= 0.00000294 RMS(Int)= 0.00234168 Iteration 7 RMS(Cart)= 0.00000074 RMS(Int)= 0.00234211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.563124 -0.964046 0.837182 2 6 0 0.009533 0.033080 1.187740 3 6 0 1.309279 -0.033084 1.983398 4 8 0 1.881935 0.964048 2.333955 5 1 0 -0.367772 1.054952 0.991282 6 1 0 1.655844 -1.054949 2.230086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202119 0.000000 3 C 2.384616 1.525381 0.000000 4 O 3.454878 2.384616 1.202121 0.000000 5 H 2.034272 1.106877 2.231729 2.621490 0.000000 6 H 2.621501 2.231733 1.106875 2.034270 3.175113 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 55.9429999 4.7917064 4.4137915 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.9957525234 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.04D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003607 -0.000174 0.005879 Rot= 1.000000 0.000017 -0.000000 -0.000028 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899512581 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000347351 0.000019386 -0.000563371 2 6 -0.000946362 -0.000051836 0.001516156 3 6 -0.000918765 0.000055856 0.001535031 4 8 0.000342090 -0.000022665 -0.000566921 5 1 0.000573144 0.000025786 -0.000969388 6 1 0.000602542 -0.000026526 -0.000951508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535031 RMS 0.000738465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001921828 RMS 0.000633844 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95382 R2 0.03162 0.21895 R3 0.02818 0.00834 0.31491 R4 -0.04827 0.05684 0.00765 0.98022 R5 0.01804 0.00282 -0.00896 0.01159 0.32130 A1 0.03206 0.00279 -0.01167 -0.01607 0.00269 A2 0.02191 -0.01581 -0.00595 0.00931 -0.00346 A3 -0.03119 0.00388 0.01016 0.00043 0.00007 A4 -0.01221 0.01012 -0.00084 0.03560 -0.01593 A5 -0.00564 0.00353 0.00055 -0.02642 0.00916 A6 0.01335 -0.01745 -0.00386 0.01568 -0.00454 D1 0.00337 -0.00146 -0.00062 0.00352 -0.00072 D2 0.00194 -0.00096 0.00002 -0.00139 0.00112 D3 0.00048 0.00034 -0.00039 0.00393 -0.00156 D4 -0.00095 0.00085 0.00025 -0.00098 0.00028 A1 A2 A3 A4 A5 A1 0.16136 A2 -0.00913 0.16521 A3 0.03989 0.00782 0.13303 A4 -0.01005 0.00186 -0.00451 0.16084 A5 -0.00777 -0.00047 -0.00423 0.04019 0.13670 A6 0.00154 0.00710 -0.00103 -0.01080 0.00963 D1 0.00654 -0.00135 -0.00677 0.00650 -0.00748 D2 0.01215 -0.00268 -0.01166 -0.00654 0.00744 D3 -0.00716 0.00132 0.00708 0.01152 -0.01249 D4 -0.00155 -0.00000 0.00219 -0.00153 0.00243 A6 D1 D2 D3 D4 A6 0.16781 D1 -0.00167 0.02419 D2 0.00133 -0.00282 0.03438 D3 -0.00290 -0.00092 -0.03096 0.03564 D4 0.00009 -0.02360 0.00191 0.00127 0.03110 ITU= 0 Eigenvalues --- 0.02420 0.05215 0.09942 0.11170 0.16300 Eigenvalues --- 0.18118 0.22696 0.30895 0.32918 0.92651 Eigenvalues --- 1.021161000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24922179D-04 EMin= 2.42026473D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01653336 RMS(Int)= 0.00028767 Iteration 2 RMS(Cart)= 0.00024260 RMS(Int)= 0.00008357 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008357 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27167 -0.00002 0.00000 -0.00002 -0.00002 2.27165 R2 2.88255 0.00003 0.00000 0.00005 0.00005 2.88261 R3 2.09169 0.00000 0.00000 -0.00002 -0.00002 2.09167 R4 2.27168 -0.00002 0.00000 -0.00003 -0.00003 2.27165 R5 2.09169 0.00000 0.00000 -0.00002 -0.00002 2.09167 A1 2.12004 0.00002 0.00000 -0.00016 -0.00029 2.11975 A2 2.15511 -0.00001 0.00000 0.00036 0.00023 2.15535 A3 2.00763 0.00004 0.00000 0.00059 0.00046 2.00809 A4 2.12003 0.00002 0.00000 -0.00015 -0.00028 2.11975 A5 2.00764 0.00004 0.00000 0.00057 0.00044 2.00808 A6 2.15511 -0.00001 0.00000 0.00037 0.00024 2.15535 D1 3.14159 -0.00150 0.00000 0.00000 0.00000 3.14159 D2 -0.02937 0.00021 0.00000 0.02925 0.02925 -0.00012 D3 -0.02936 0.00021 0.00000 0.02925 0.02925 -0.00011 D4 3.08287 0.00192 0.00000 0.05850 0.05850 3.14137 Item Value Threshold Converged? Maximum Force 0.001423 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.031843 0.001800 NO RMS Displacement 0.016530 0.001200 NO Predicted change in Energy=-6.280072D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.568085 -0.964056 0.845609 2 6 0 0.004422 0.033175 1.196075 3 6 0 1.304185 -0.033171 1.991743 4 8 0 1.876695 0.964054 2.342211 5 1 0 -0.357844 1.055322 0.974431 6 1 0 1.666324 -1.055324 2.213573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202106 0.000000 3 C 2.384443 1.525410 0.000000 4 O 3.454616 2.384443 1.202103 0.000000 5 H 2.034375 1.106864 2.232058 2.621510 0.000000 6 H 2.621496 2.232051 1.106865 2.034376 3.176091 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 55.9205050 4.7925183 4.4142101 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.9977345996 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.04D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.007712 -0.000073 0.012610 Rot= 1.000000 0.000007 0.000000 -0.000012 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899575245 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000035384 0.000009374 -0.000024495 2 6 0.000023945 -0.000089853 0.000021813 3 6 -0.000033630 0.000085945 -0.000011705 4 8 0.000040130 -0.000005991 0.000021479 5 1 0.000012139 -0.000000881 0.000002391 6 1 -0.000007199 0.000001406 -0.000009482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089853 RMS 0.000035057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070059 RMS 0.000032638 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 51 out of 101 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= -6.27D-05 DEPred=-6.28D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 7.17D-02 DXNew= 7.0376D-01 2.1496D-01 Trust test= 9.98D-01 RLast= 7.17D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95383 R2 0.03162 0.21895 R3 0.02818 0.00834 0.31491 R4 -0.04827 0.05683 0.00765 0.98023 R5 0.01804 0.00283 -0.00896 0.01159 0.32130 A1 0.03208 0.00276 -0.01167 -0.01605 0.00269 A2 0.02191 -0.01581 -0.00595 0.00931 -0.00346 A3 -0.03121 0.00389 0.01017 0.00041 0.00007 A4 -0.01219 0.01010 -0.00085 0.03562 -0.01593 A5 -0.00566 0.00354 0.00055 -0.02644 0.00916 A6 0.01334 -0.01745 -0.00386 0.01568 -0.00454 D1 0.00353 -0.00149 -0.00066 0.00373 -0.00077 D2 0.00192 -0.00096 0.00003 -0.00142 0.00113 D3 0.00045 0.00035 -0.00038 0.00390 -0.00156 D4 -0.00116 0.00088 0.00031 -0.00125 0.00034 A1 A2 A3 A4 A5 A1 0.16138 A2 -0.00914 0.16521 A3 0.03984 0.00784 0.13307 A4 -0.01003 0.00186 -0.00455 0.16085 A5 -0.00782 -0.00046 -0.00420 0.04014 0.13673 A6 0.00153 0.00711 -0.00102 -0.01081 0.00964 D1 0.00749 -0.00152 -0.00720 0.00747 -0.00788 D2 0.01202 -0.00265 -0.01159 -0.00668 0.00750 D3 -0.00729 0.00135 0.00714 0.01138 -0.01243 D4 -0.00276 0.00022 0.00275 -0.00277 0.00295 A6 D1 D2 D3 D4 A6 0.16782 D1 -0.00183 0.02389 D2 0.00135 -0.00285 0.03440 D3 -0.00288 -0.00095 -0.03095 0.03566 D4 0.00029 -0.02336 0.00197 0.00134 0.03100 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02422 0.05205 0.09954 0.11162 0.16302 Eigenvalues --- 0.18123 0.22694 0.30895 0.32918 0.92653 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30957877D-07 EMin= 2.42194078D-02 Quartic linear search produced a step of 0.00309. Iteration 1 RMS(Cart)= 0.00030496 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27165 0.00002 -0.00000 -0.00001 -0.00001 2.27164 R2 2.88261 -0.00000 0.00000 -0.00005 -0.00005 2.88256 R3 2.09167 -0.00001 -0.00000 0.00002 0.00002 2.09169 R4 2.27165 0.00002 -0.00000 0.00000 0.00000 2.27165 R5 2.09167 -0.00001 -0.00000 0.00002 0.00002 2.09169 A1 2.11975 0.00007 -0.00000 0.00059 0.00058 2.12033 A2 2.15535 -0.00002 0.00000 -0.00008 -0.00008 2.15526 A3 2.00809 -0.00005 0.00000 -0.00050 -0.00050 2.00759 A4 2.11975 0.00007 -0.00000 0.00057 0.00057 2.12033 A5 2.00808 -0.00005 0.00000 -0.00048 -0.00048 2.00760 A6 2.15535 -0.00002 0.00000 -0.00009 -0.00009 2.15526 D1 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 D2 -0.00012 0.00000 0.00009 0.00003 0.00012 0.00001 D3 -0.00011 0.00000 0.00009 0.00004 0.00013 0.00002 D4 3.14137 0.00001 0.00018 0.00007 0.00025 -3.14157 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000473 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-6.607296D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2021 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1069 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2021 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1069 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.4527 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.4922 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.0551 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.453 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.0545 -DE/DX = 0.0 ! ! A6 A(4,3,6) 123.4925 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,2,3,6) -0.0068 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) -0.0061 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) -180.0129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01201994 RMS(Int)= 0.00811432 Iteration 2 RMS(Cart)= 0.00018220 RMS(Int)= 0.00811216 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811216 Iteration 1 RMS(Cart)= 0.00300678 RMS(Int)= 0.00202920 Iteration 2 RMS(Cart)= 0.00075238 RMS(Int)= 0.00221139 Iteration 3 RMS(Cart)= 0.00018828 RMS(Int)= 0.00230764 Iteration 4 RMS(Cart)= 0.00004712 RMS(Int)= 0.00233435 Iteration 5 RMS(Cart)= 0.00001179 RMS(Int)= 0.00234118 Iteration 6 RMS(Cart)= 0.00000295 RMS(Int)= 0.00234290 Iteration 7 RMS(Cart)= 0.00000074 RMS(Int)= 0.00234334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.577407 -0.963923 0.861020 2 6 0 0.011830 0.032866 1.183968 3 6 0 1.311594 -0.032871 1.979637 4 8 0 1.867198 0.963926 2.357516 5 1 0 -0.355540 1.055128 0.971365 6 1 0 1.668021 -1.055126 2.210136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202116 0.000000 3 C 2.384635 1.525384 0.000000 4 O 3.454300 2.384633 1.202119 0.000000 5 H 2.034199 1.106878 2.231522 2.621125 0.000000 6 H 2.621140 2.231528 1.106877 2.034198 3.175300 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 55.8798398 4.7924428 4.4149988 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.9981257835 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.04D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003631 -0.000048 0.005918 Rot= 1.000000 0.000005 0.000000 -0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899495098 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000550437 -0.000023823 -0.000777958 2 6 -0.001118934 0.000180103 0.001748835 3 6 -0.001047511 -0.000176143 0.001794579 4 8 0.000440858 0.000020572 -0.000845450 5 1 0.000550799 0.000002484 -0.000982465 6 1 0.000624351 -0.000003193 -0.000937541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001794579 RMS 0.000851386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059524 RMS 0.000728788 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95383 R2 0.03162 0.21895 R3 0.02818 0.00834 0.31491 R4 -0.04827 0.05683 0.00765 0.98023 R5 0.01804 0.00283 -0.00896 0.01159 0.32130 A1 0.03208 0.00276 -0.01167 -0.01605 0.00269 A2 0.02191 -0.01581 -0.00595 0.00931 -0.00346 A3 -0.03121 0.00389 0.01017 0.00041 0.00007 A4 -0.01219 0.01010 -0.00085 0.03562 -0.01593 A5 -0.00566 0.00354 0.00055 -0.02644 0.00916 A6 0.01334 -0.01745 -0.00386 0.01568 -0.00454 D1 0.00353 -0.00149 -0.00066 0.00373 -0.00077 D2 0.00192 -0.00096 0.00003 -0.00142 0.00113 D3 0.00045 0.00035 -0.00038 0.00390 -0.00156 D4 -0.00116 0.00088 0.00031 -0.00125 0.00034 A1 A2 A3 A4 A5 A1 0.16138 A2 -0.00914 0.16521 A3 0.03984 0.00784 0.13307 A4 -0.01003 0.00186 -0.00455 0.16085 A5 -0.00782 -0.00046 -0.00420 0.04014 0.13673 A6 0.00153 0.00711 -0.00102 -0.01081 0.00964 D1 0.00749 -0.00152 -0.00720 0.00747 -0.00788 D2 0.01202 -0.00265 -0.01159 -0.00668 0.00750 D3 -0.00729 0.00135 0.00714 0.01138 -0.01243 D4 -0.00276 0.00022 0.00275 -0.00277 0.00295 A6 D1 D2 D3 D4 A6 0.16782 D1 -0.00183 0.02389 D2 0.00135 -0.00285 0.03440 D3 -0.00288 -0.00095 -0.03095 0.03566 D4 0.00029 -0.02336 0.00197 0.00134 0.03100 ITU= 0 Eigenvalues --- 0.02424 0.05221 0.09954 0.11174 0.16302 Eigenvalues --- 0.18117 0.22694 0.30895 0.32918 0.92653 Eigenvalues --- 1.021161000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24656117D-04 EMin= 2.42387697D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01648322 RMS(Int)= 0.00028583 Iteration 2 RMS(Cart)= 0.00024103 RMS(Int)= 0.00008303 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008303 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27167 -0.00004 0.00000 -0.00002 -0.00002 2.27165 R2 2.88256 0.00003 0.00000 0.00004 0.00004 2.88260 R3 2.09170 0.00001 0.00000 -0.00003 -0.00003 2.09166 R4 2.27168 -0.00005 0.00000 -0.00003 -0.00003 2.27165 R5 2.09169 0.00001 0.00000 -0.00003 -0.00003 2.09167 A1 2.12007 -0.00008 0.00000 -0.00037 -0.00050 2.11957 A2 2.15498 0.00003 0.00000 0.00046 0.00033 2.15531 A3 2.00733 0.00012 0.00000 0.00104 0.00090 2.00823 A4 2.12006 -0.00008 0.00000 -0.00036 -0.00049 2.11957 A5 2.00734 0.00012 0.00000 0.00102 0.00088 2.00822 A6 2.15498 0.00003 0.00000 0.00047 0.00034 2.15532 D1 -3.07876 -0.00191 0.00000 0.00000 0.00000 -3.07876 D2 0.02095 0.00007 0.00000 0.02915 0.02915 0.05011 D3 0.02097 0.00007 0.00000 0.02915 0.02915 0.05012 D4 3.12068 0.00206 0.00000 0.05830 0.05831 -3.10420 Item Value Threshold Converged? Maximum Force 0.001422 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.031904 0.001800 NO RMS Displacement 0.016479 0.001200 NO Predicted change in Energy=-6.266370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.582417 -0.963653 0.869386 2 6 0 0.006748 0.033186 1.192278 3 6 0 1.306508 -0.033183 1.987945 4 8 0 1.862035 0.963653 2.365788 5 1 0 -0.345786 1.055103 0.954482 6 1 0 1.678608 -1.055106 2.193763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202108 0.000000 3 C 2.384321 1.525407 0.000000 4 O 3.453849 2.384320 1.202105 0.000000 5 H 2.034358 1.106861 2.232148 2.621950 0.000000 6 H 2.621940 2.232144 1.106863 2.034361 3.175999 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 55.8340071 4.7935593 4.4158582 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0003391027 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.05D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.007688 0.000293 0.012570 Rot= 1.000000 -0.000029 0.000000 0.000047 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899557724 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000115386 0.000000174 -0.000270607 2 6 -0.000127665 -0.000071949 0.000270232 3 6 -0.000185731 0.000068023 0.000236188 4 8 0.000190631 0.000003121 -0.000224675 5 1 0.000013237 -0.000000996 0.000000296 6 1 -0.000005858 0.000001627 -0.000011434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270607 RMS 0.000142033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426491 RMS 0.000131192 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 52 out of 101 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= -6.26D-05 DEPred=-6.27D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 7.0376D-01 2.1428D-01 Trust test= 9.99D-01 RLast= 7.14D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95384 R2 0.03162 0.21895 R3 0.02818 0.00834 0.31491 R4 -0.04825 0.05683 0.00764 0.98024 R5 0.01804 0.00283 -0.00896 0.01158 0.32130 A1 0.03213 0.00274 -0.01168 -0.01600 0.00268 A2 0.02190 -0.01580 -0.00595 0.00929 -0.00346 A3 -0.03124 0.00390 0.01017 0.00037 0.00008 A4 -0.01215 0.01008 -0.00086 0.03568 -0.01594 A5 -0.00569 0.00355 0.00056 -0.02647 0.00917 A6 0.01333 -0.01745 -0.00386 0.01566 -0.00454 D1 0.00369 -0.00151 -0.00070 0.00394 -0.00081 D2 0.00190 -0.00095 0.00003 -0.00145 0.00113 D3 0.00043 0.00035 -0.00037 0.00387 -0.00155 D4 -0.00136 0.00091 0.00036 -0.00152 0.00040 A1 A2 A3 A4 A5 A1 0.16152 A2 -0.00918 0.16522 A3 0.03972 0.00787 0.13315 A4 -0.00989 0.00181 -0.00468 0.16099 A5 -0.00794 -0.00043 -0.00411 0.04001 0.13681 A6 0.00149 0.00712 -0.00099 -0.01085 0.00967 D1 0.00843 -0.00169 -0.00763 0.00843 -0.00827 D2 0.01189 -0.00263 -0.01153 -0.00682 0.00756 D3 -0.00743 0.00137 0.00721 0.01125 -0.01237 D4 -0.00397 0.00043 0.00331 -0.00400 0.00346 A6 D1 D2 D3 D4 A6 0.16783 D1 -0.00198 0.02369 D2 0.00137 -0.00286 0.03440 D3 -0.00286 -0.00097 -0.03094 0.03567 D4 0.00049 -0.02319 0.00199 0.00136 0.03088 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02412 0.05208 0.09996 0.11166 0.16314 Eigenvalues --- 0.18121 0.22694 0.30896 0.32918 0.92656 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30567520D-07 EMin= 2.41195390D-02 Quartic linear search produced a step of 0.00475. Iteration 1 RMS(Cart)= 0.00032073 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27165 0.00002 -0.00000 -0.00001 -0.00001 2.27164 R2 2.88260 -0.00000 0.00000 -0.00005 -0.00005 2.88255 R3 2.09166 -0.00001 -0.00000 0.00002 0.00002 2.09169 R4 2.27165 0.00002 -0.00000 0.00000 0.00000 2.27165 R5 2.09167 -0.00001 -0.00000 0.00002 0.00002 2.09169 A1 2.11957 0.00007 -0.00000 0.00058 0.00058 2.12015 A2 2.15531 -0.00002 0.00000 -0.00008 -0.00008 2.15524 A3 2.00823 -0.00004 0.00000 -0.00050 -0.00050 2.00773 A4 2.11957 0.00007 -0.00000 0.00057 0.00057 2.12014 A5 2.00822 -0.00004 0.00000 -0.00048 -0.00048 2.00774 A6 2.15532 -0.00002 0.00000 -0.00009 -0.00009 2.15523 D1 -3.07876 -0.00043 0.00000 0.00000 0.00000 -3.07876 D2 0.05011 -0.00014 0.00014 0.00008 0.00022 0.05033 D3 0.05012 -0.00014 0.00014 0.00008 0.00022 0.05034 D4 -3.10420 0.00015 0.00028 0.00016 0.00044 -3.10376 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000498 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-6.641028D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2021 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1069 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2021 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1069 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.4421 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.4904 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.0631 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.4423 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.0626 -DE/DX = 0.0 ! ! A6 A(4,3,6) 123.4908 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -176.4 -DE/DX = -0.0004 ! ! D2 D(1,2,3,6) 2.8709 -DE/DX = -0.0001 ! ! D3 D(5,2,3,4) 2.8715 -DE/DX = -0.0001 ! ! D4 D(5,2,3,6) -177.8576 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01202291 RMS(Int)= 0.00811564 Iteration 2 RMS(Cart)= 0.00018208 RMS(Int)= 0.00811349 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811349 Iteration 1 RMS(Cart)= 0.00300945 RMS(Int)= 0.00203065 Iteration 2 RMS(Cart)= 0.00075355 RMS(Int)= 0.00221304 Iteration 3 RMS(Cart)= 0.00018870 RMS(Int)= 0.00230947 Iteration 4 RMS(Cart)= 0.00004725 RMS(Int)= 0.00233625 Iteration 5 RMS(Cart)= 0.00001183 RMS(Int)= 0.00234311 Iteration 6 RMS(Cart)= 0.00000296 RMS(Int)= 0.00234483 Iteration 7 RMS(Cart)= 0.00000074 RMS(Int)= 0.00234527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.591357 -0.962992 0.885052 2 6 0 0.014126 0.032680 1.180206 3 6 0 1.313901 -0.032685 1.975881 4 8 0 1.852139 0.962996 2.380869 5 1 0 -0.343538 1.054862 0.951308 6 1 0 1.680427 -1.054862 2.190326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202118 0.000000 3 C 2.384405 1.525381 0.000000 4 O 3.452183 2.384402 1.202122 0.000000 5 H 2.034094 1.106876 2.231505 2.621656 0.000000 6 H 2.621676 2.231513 1.106875 2.034095 3.175301 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 55.6444948 4.7952718 4.4195145 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0057334385 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.05D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003654 0.000080 0.005956 Rot= 1.000000 -0.000008 0.000000 0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899442231 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000753492 -0.000085338 -0.000996334 2 6 -0.001291997 0.000443341 0.001986075 3 6 -0.001179824 -0.000438841 0.002056831 4 8 0.000542775 0.000081529 -0.001125898 5 1 0.000529052 -0.000020765 -0.000996204 6 1 0.000646503 0.000020074 -0.000924470 ------------------------------------------------------------------- Cartesian Forces: Max 0.002056831 RMS 0.000980584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002340709 RMS 0.000836796 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95384 R2 0.03162 0.21895 R3 0.02818 0.00834 0.31491 R4 -0.04825 0.05683 0.00764 0.98024 R5 0.01804 0.00283 -0.00896 0.01158 0.32130 A1 0.03213 0.00274 -0.01168 -0.01600 0.00268 A2 0.02190 -0.01580 -0.00595 0.00929 -0.00346 A3 -0.03124 0.00390 0.01017 0.00037 0.00008 A4 -0.01215 0.01008 -0.00086 0.03568 -0.01594 A5 -0.00569 0.00355 0.00056 -0.02647 0.00917 A6 0.01333 -0.01745 -0.00386 0.01566 -0.00454 D1 0.00369 -0.00151 -0.00070 0.00394 -0.00081 D2 0.00190 -0.00095 0.00003 -0.00145 0.00113 D3 0.00043 0.00035 -0.00037 0.00387 -0.00155 D4 -0.00136 0.00091 0.00036 -0.00152 0.00040 A1 A2 A3 A4 A5 A1 0.16152 A2 -0.00918 0.16522 A3 0.03972 0.00787 0.13315 A4 -0.00989 0.00181 -0.00468 0.16099 A5 -0.00794 -0.00043 -0.00411 0.04001 0.13681 A6 0.00149 0.00712 -0.00099 -0.01085 0.00967 D1 0.00843 -0.00169 -0.00763 0.00843 -0.00827 D2 0.01189 -0.00263 -0.01153 -0.00682 0.00756 D3 -0.00743 0.00137 0.00721 0.01125 -0.01237 D4 -0.00397 0.00043 0.00331 -0.00400 0.00346 A6 D1 D2 D3 D4 A6 0.16783 D1 -0.00198 0.02369 D2 0.00137 -0.00286 0.03440 D3 -0.00286 -0.00097 -0.03094 0.03567 D4 0.00049 -0.02319 0.00199 0.00136 0.03088 ITU= 0 Eigenvalues --- 0.02415 0.05228 0.09996 0.11177 0.16315 Eigenvalues --- 0.18116 0.22694 0.30896 0.32918 0.92656 Eigenvalues --- 1.021161000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25020569D-04 EMin= 2.41454261D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01647115 RMS(Int)= 0.00028523 Iteration 2 RMS(Cart)= 0.00024040 RMS(Int)= 0.00008291 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008291 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27167 -0.00006 0.00000 -0.00001 -0.00001 2.27167 R2 2.88255 0.00003 0.00000 0.00003 0.00003 2.88258 R3 2.09169 0.00002 0.00000 -0.00004 -0.00004 2.09165 R4 2.27168 -0.00007 0.00000 -0.00002 -0.00002 2.27166 R5 2.09169 0.00002 0.00000 -0.00003 -0.00003 2.09166 A1 2.11972 -0.00017 0.00000 -0.00057 -0.00070 2.11901 A2 2.15479 0.00007 0.00000 0.00056 0.00043 2.15522 A3 2.00731 0.00021 0.00000 0.00148 0.00134 2.00865 A4 2.11971 -0.00017 0.00000 -0.00056 -0.00069 2.11901 A5 2.00732 0.00021 0.00000 0.00146 0.00132 2.00865 A6 2.15479 0.00007 0.00000 0.00057 0.00044 2.15523 D1 -3.01593 -0.00234 0.00000 0.00000 -0.00000 -3.01593 D2 0.07128 -0.00007 0.00000 0.02912 0.02913 0.10040 D3 0.07129 -0.00007 0.00000 0.02912 0.02912 0.10041 D4 -3.12469 0.00220 0.00000 0.05825 0.05825 -3.06644 Item Value Threshold Converged? Maximum Force 0.001421 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.032019 0.001800 NO RMS Displacement 0.016466 0.001200 NO Predicted change in Energy=-6.284393D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.596430 -0.962445 0.893373 2 6 0 0.009066 0.033222 1.188503 3 6 0 1.308816 -0.033219 1.984163 4 8 0 1.847044 0.962446 2.389176 5 1 0 -0.333937 1.054441 0.934364 6 1 0 1.691137 -1.054445 2.174062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202114 0.000000 3 C 2.383956 1.525398 0.000000 4 O 3.451550 2.383954 1.202112 0.000000 5 H 2.034308 1.106854 2.232425 2.623284 0.000000 6 H 2.623279 2.232422 1.106858 2.034313 3.175717 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 55.5763156 4.7966731 4.4208037 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0081234742 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.05D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.007678 0.000659 0.012554 Rot= 1.000000 -0.000065 -0.000000 0.000107 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899505137 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000265824 -0.000027292 -0.000516196 2 6 -0.000278060 -0.000019222 0.000518662 3 6 -0.000338365 0.000015332 0.000483026 4 8 0.000340819 0.000030441 -0.000470340 5 1 0.000014128 -0.000001177 -0.000001862 6 1 -0.000004346 0.000001918 -0.000013289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518662 RMS 0.000276014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847837 RMS 0.000254737 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 53 out of 101 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= -6.29D-05 DEPred=-6.28D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 7.0376D-01 2.1413D-01 Trust test= 1.00D+00 RLast= 7.14D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95385 R2 0.03161 0.21895 R3 0.02817 0.00834 0.31491 R4 -0.04824 0.05682 0.00764 0.98026 R5 0.01803 0.00283 -0.00896 0.01158 0.32130 A1 0.03219 0.00272 -0.01170 -0.01592 0.00266 A2 0.02188 -0.01580 -0.00594 0.00927 -0.00345 A3 -0.03128 0.00391 0.01019 0.00032 0.00009 A4 -0.01208 0.01006 -0.00087 0.03575 -0.01596 A5 -0.00573 0.00357 0.00057 -0.02653 0.00918 A6 0.01332 -0.01744 -0.00385 0.01564 -0.00454 D1 0.00384 -0.00154 -0.00074 0.00414 -0.00086 D2 0.00187 -0.00095 0.00004 -0.00148 0.00114 D3 0.00041 0.00036 -0.00037 0.00384 -0.00154 D4 -0.00156 0.00095 0.00041 -0.00177 0.00046 A1 A2 A3 A4 A5 A1 0.16177 A2 -0.00926 0.16524 A3 0.03951 0.00792 0.13329 A4 -0.00963 0.00174 -0.00489 0.16125 A5 -0.00814 -0.00038 -0.00399 0.03981 0.13694 A6 0.00142 0.00713 -0.00094 -0.01093 0.00971 D1 0.00934 -0.00185 -0.00804 0.00936 -0.00866 D2 0.01176 -0.00260 -0.01147 -0.00695 0.00762 D3 -0.00755 0.00139 0.00727 0.01112 -0.01232 D4 -0.00513 0.00064 0.00384 -0.00519 0.00396 A6 D1 D2 D3 D4 A6 0.16784 D1 -0.00212 0.02361 D2 0.00139 -0.00285 0.03440 D3 -0.00284 -0.00096 -0.03094 0.03567 D4 0.00068 -0.02309 0.00198 0.00135 0.03075 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02390 0.05213 0.10065 0.11169 0.16337 Eigenvalues --- 0.18119 0.22696 0.30897 0.32918 0.92660 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27021202D-07 EMin= 2.39009481D-02 Quartic linear search produced a step of 0.00645. Iteration 1 RMS(Cart)= 0.00034095 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27167 0.00002 -0.00000 -0.00001 -0.00001 2.27166 R2 2.88258 -0.00000 0.00000 -0.00005 -0.00005 2.88254 R3 2.09165 -0.00000 -0.00000 0.00002 0.00002 2.09168 R4 2.27166 0.00002 -0.00000 0.00000 0.00000 2.27166 R5 2.09166 -0.00001 -0.00000 0.00002 0.00002 2.09168 A1 2.11901 0.00007 -0.00000 0.00057 0.00057 2.11958 A2 2.15522 -0.00002 0.00000 -0.00008 -0.00008 2.15515 A3 2.00865 -0.00004 0.00001 -0.00049 -0.00049 2.00817 A4 2.11901 0.00007 -0.00000 0.00056 0.00056 2.11957 A5 2.00865 -0.00004 0.00001 -0.00047 -0.00046 2.00818 A6 2.15523 -0.00002 0.00000 -0.00009 -0.00009 2.15514 D1 -3.01593 -0.00085 -0.00000 0.00000 0.00000 -3.01593 D2 0.10040 -0.00028 0.00019 0.00013 0.00031 0.10072 D3 0.10041 -0.00028 0.00019 0.00013 0.00032 0.10073 D4 -3.06644 0.00029 0.00038 0.00025 0.00063 -3.06581 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000519 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-6.520771D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2021 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1069 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2021 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1069 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.4105 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.4853 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.0873 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.4105 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.0869 -DE/DX = 0.0 ! ! A6 A(4,3,6) 123.4856 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -172.8001 -DE/DX = -0.0008 ! ! D2 D(1,2,3,6) 5.7526 -DE/DX = -0.0003 ! ! D3 D(5,2,3,4) 5.7532 -DE/DX = -0.0003 ! ! D4 D(5,2,3,6) -175.6941 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01203038 RMS(Int)= 0.00811768 Iteration 2 RMS(Cart)= 0.00018185 RMS(Int)= 0.00811552 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811552 Iteration 1 RMS(Cart)= 0.00301386 RMS(Int)= 0.00203263 Iteration 2 RMS(Cart)= 0.00075528 RMS(Int)= 0.00221530 Iteration 3 RMS(Cart)= 0.00018930 RMS(Int)= 0.00231196 Iteration 4 RMS(Cart)= 0.00004744 RMS(Int)= 0.00233882 Iteration 5 RMS(Cart)= 0.00001189 RMS(Int)= 0.00234571 Iteration 6 RMS(Cart)= 0.00000298 RMS(Int)= 0.00234745 Iteration 7 RMS(Cart)= 0.00000075 RMS(Int)= 0.00234788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.604984 -0.961252 0.909287 2 6 0 0.016409 0.032522 1.176471 3 6 0 1.316188 -0.032527 1.972150 4 8 0 1.836752 0.961258 2.404025 5 1 0 -0.331749 1.054152 0.931080 6 1 0 1.693081 -1.054152 2.170629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202124 0.000000 3 C 2.383927 1.525373 0.000000 4 O 3.448530 2.383923 1.202129 0.000000 5 H 2.033958 1.106869 2.231680 2.623089 0.000000 6 H 2.623111 2.231690 1.106869 2.033960 3.175116 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 55.2419228 4.8001893 4.4273490 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0185696487 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.06D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003675 0.000212 0.005991 Rot= 1.000000 -0.000021 0.000000 0.000035 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899353907 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000955684 -0.000164868 -0.001218197 2 6 -0.001465249 0.000736436 0.002227309 3 6 -0.001315610 -0.000731427 0.002321067 4 8 0.000648227 0.000160532 -0.001407204 5 1 0.000508000 -0.000044093 -0.001010613 6 1 0.000668949 0.000043420 -0.000912363 ------------------------------------------------------------------- Cartesian Forces: Max 0.002321067 RMS 0.001123418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002775530 RMS 0.000954348 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95385 R2 0.03161 0.21895 R3 0.02817 0.00834 0.31491 R4 -0.04824 0.05682 0.00764 0.98026 R5 0.01803 0.00283 -0.00896 0.01158 0.32130 A1 0.03219 0.00272 -0.01170 -0.01592 0.00266 A2 0.02188 -0.01580 -0.00594 0.00927 -0.00345 A3 -0.03128 0.00391 0.01019 0.00032 0.00009 A4 -0.01208 0.01006 -0.00087 0.03575 -0.01596 A5 -0.00573 0.00357 0.00057 -0.02653 0.00918 A6 0.01332 -0.01744 -0.00385 0.01564 -0.00454 D1 0.00384 -0.00154 -0.00074 0.00414 -0.00086 D2 0.00187 -0.00095 0.00004 -0.00148 0.00114 D3 0.00041 0.00036 -0.00037 0.00384 -0.00154 D4 -0.00156 0.00095 0.00041 -0.00177 0.00046 A1 A2 A3 A4 A5 A1 0.16177 A2 -0.00926 0.16524 A3 0.03951 0.00792 0.13329 A4 -0.00963 0.00174 -0.00489 0.16125 A5 -0.00814 -0.00038 -0.00399 0.03981 0.13694 A6 0.00142 0.00713 -0.00094 -0.01093 0.00971 D1 0.00934 -0.00185 -0.00804 0.00936 -0.00866 D2 0.01176 -0.00260 -0.01147 -0.00695 0.00762 D3 -0.00755 0.00139 0.00727 0.01112 -0.01232 D4 -0.00513 0.00064 0.00384 -0.00519 0.00396 A6 D1 D2 D3 D4 A6 0.16784 D1 -0.00212 0.02361 D2 0.00139 -0.00285 0.03440 D3 -0.00284 -0.00096 -0.03094 0.03567 D4 0.00068 -0.02309 0.00198 0.00135 0.03075 ITU= 0 Eigenvalues --- 0.02393 0.05235 0.10065 0.11181 0.16337 Eigenvalues --- 0.18115 0.22695 0.30897 0.32918 0.92660 Eigenvalues --- 1.021161000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.26014160D-04 EMin= 2.39333542D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01649875 RMS(Int)= 0.00028590 Iteration 2 RMS(Cart)= 0.00024077 RMS(Int)= 0.00008322 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008322 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27169 -0.00009 0.00000 0.00000 0.00000 2.27169 R2 2.88254 0.00002 0.00000 0.00002 0.00002 2.88256 R3 2.09168 0.00002 0.00000 -0.00005 -0.00005 2.09163 R4 2.27169 -0.00009 0.00000 -0.00001 -0.00001 2.27168 R5 2.09168 0.00002 0.00000 -0.00004 -0.00004 2.09164 A1 2.11899 -0.00026 0.00000 -0.00076 -0.00089 2.11810 A2 2.15454 0.00011 0.00000 0.00066 0.00053 2.15507 A3 2.00758 0.00030 0.00000 0.00191 0.00178 2.00936 A4 2.11898 -0.00026 0.00000 -0.00075 -0.00088 2.11810 A5 2.00760 0.00030 0.00000 0.00189 0.00175 2.00935 A6 2.15454 0.00011 0.00000 0.00067 0.00054 2.15508 D1 -2.95310 -0.00278 0.00000 0.00000 0.00000 -2.95310 D2 0.12167 -0.00021 0.00000 0.02917 0.02917 0.15084 D3 0.12168 -0.00022 0.00000 0.02917 0.02917 0.15085 D4 -3.08673 0.00235 0.00000 0.05834 0.05834 -3.02840 Item Value Threshold Converged? Maximum Force 0.001422 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.032189 0.001800 NO RMS Displacement 0.016493 0.001200 NO Predicted change in Energy=-6.333904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.610135 -0.960426 0.917579 2 6 0 0.011364 0.033281 1.184767 3 6 0 1.311098 -0.033279 1.980418 4 8 0 1.831719 0.960428 2.412391 5 1 0 -0.322280 1.053328 0.914047 6 1 0 1.703931 -1.053333 2.154441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202125 0.000000 3 C 2.383352 1.525385 0.000000 4 O 3.447723 2.383349 1.202123 0.000000 5 H 2.034227 1.106844 2.232888 2.625524 0.000000 6 H 2.625521 2.232887 1.106848 2.034232 3.175237 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 55.1528727 4.8018454 4.4290536 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0210508770 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.07D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.007683 0.001029 0.012562 Rot= 1.000000 -0.000102 -0.000000 0.000167 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899417409 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000415505 -0.000072967 -0.000760797 2 6 -0.000426855 0.000067900 0.000766571 3 6 -0.000491338 -0.000071770 0.000728217 4 8 0.000490542 0.000076001 -0.000714892 5 1 0.000014855 -0.000001430 -0.000004052 6 1 -0.000002709 0.000002265 -0.000015047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766571 RMS 0.000412718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001270308 RMS 0.000379980 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 54 out of 101 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= -6.35D-05 DEPred=-6.33D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 7.0376D-01 2.1453D-01 Trust test= 1.00D+00 RLast= 7.15D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95387 R2 0.03161 0.21895 R3 0.02817 0.00834 0.31492 R4 -0.04821 0.05682 0.00763 0.98029 R5 0.01803 0.00283 -0.00896 0.01157 0.32130 A1 0.03228 0.00270 -0.01172 -0.01582 0.00263 A2 0.02186 -0.01579 -0.00594 0.00925 -0.00344 A3 -0.03134 0.00393 0.01020 0.00025 0.00011 A4 -0.01199 0.01003 -0.00090 0.03585 -0.01599 A5 -0.00578 0.00358 0.00058 -0.02659 0.00920 A6 0.01330 -0.01744 -0.00385 0.01562 -0.00453 D1 0.00399 -0.00157 -0.00078 0.00433 -0.00090 D2 0.00186 -0.00095 0.00004 -0.00150 0.00115 D3 0.00039 0.00036 -0.00036 0.00382 -0.00154 D4 -0.00174 0.00099 0.00046 -0.00201 0.00051 A1 A2 A3 A4 A5 A1 0.16212 A2 -0.00936 0.16526 A3 0.03925 0.00798 0.13346 A4 -0.00928 0.00163 -0.00516 0.16161 A5 -0.00840 -0.00032 -0.00382 0.03955 0.13709 A6 0.00132 0.00716 -0.00088 -0.01103 0.00977 D1 0.01022 -0.00200 -0.00845 0.01026 -0.00904 D2 0.01165 -0.00259 -0.01142 -0.00706 0.00766 D3 -0.00767 0.00141 0.00731 0.01100 -0.01228 D4 -0.00624 0.00083 0.00433 -0.00632 0.00442 A6 D1 D2 D3 D4 A6 0.16787 D1 -0.00227 0.02363 D2 0.00141 -0.00281 0.03439 D3 -0.00282 -0.00093 -0.03095 0.03566 D4 0.00085 -0.02305 0.00193 0.00131 0.03061 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02358 0.05219 0.10155 0.11173 0.16368 Eigenvalues --- 0.18118 0.22698 0.30899 0.32918 0.92666 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.21202797D-07 EMin= 2.35820498D-02 Quartic linear search produced a step of 0.00818. Iteration 1 RMS(Cart)= 0.00036469 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27169 0.00001 0.00000 -0.00001 -0.00001 2.27168 R2 2.88256 -0.00000 0.00000 -0.00005 -0.00005 2.88251 R3 2.09163 -0.00000 -0.00000 0.00002 0.00002 2.09165 R4 2.27168 0.00002 -0.00000 0.00000 0.00000 2.27168 R5 2.09164 -0.00001 -0.00000 0.00002 0.00002 2.09166 A1 2.11810 0.00007 -0.00001 0.00056 0.00055 2.11865 A2 2.15507 -0.00001 0.00000 -0.00007 -0.00007 2.15500 A3 2.00936 -0.00003 0.00001 -0.00048 -0.00047 2.00889 A4 2.11810 0.00007 -0.00001 0.00055 0.00054 2.11864 A5 2.00935 -0.00003 0.00001 -0.00046 -0.00045 2.00890 A6 2.15508 -0.00001 0.00000 -0.00008 -0.00008 2.15500 D1 -2.95310 -0.00127 0.00000 0.00000 0.00000 -2.95310 D2 0.15084 -0.00042 0.00024 0.00017 0.00041 0.15125 D3 0.15085 -0.00042 0.00024 0.00017 0.00041 0.15126 D4 -3.02840 0.00044 0.00048 0.00033 0.00081 -3.02758 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000594 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-6.426715D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2021 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1068 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2021 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1068 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.358 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.4767 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.1277 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.358 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.1273 -DE/DX = 0.0 ! ! A6 A(4,3,6) 123.477 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -169.2 -DE/DX = -0.0013 ! ! D2 D(1,2,3,6) 8.6425 -DE/DX = -0.0004 ! ! D3 D(5,2,3,4) 8.6432 -DE/DX = -0.0004 ! ! D4 D(5,2,3,6) -173.5143 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01204240 RMS(Int)= 0.00812026 Iteration 2 RMS(Cart)= 0.00018152 RMS(Int)= 0.00811811 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811811 Iteration 1 RMS(Cart)= 0.00302006 RMS(Int)= 0.00203519 Iteration 2 RMS(Cart)= 0.00075759 RMS(Int)= 0.00221821 Iteration 3 RMS(Cart)= 0.00019007 RMS(Int)= 0.00231515 Iteration 4 RMS(Cart)= 0.00004769 RMS(Int)= 0.00234212 Iteration 5 RMS(Cart)= 0.00001196 RMS(Int)= 0.00234905 Iteration 6 RMS(Cart)= 0.00000300 RMS(Int)= 0.00235080 Iteration 7 RMS(Cart)= 0.00000075 RMS(Int)= 0.00235123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.618297 -0.958700 0.933731 2 6 0 0.018667 0.032391 1.172783 3 6 0 1.318445 -0.032396 1.968461 4 8 0 1.821037 0.958706 2.426999 5 1 0 -0.320158 1.052989 0.910653 6 1 0 1.706001 -1.052990 2.151015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202135 0.000000 3 C 2.383207 1.525360 0.000000 4 O 3.443348 2.383203 1.202139 0.000000 5 H 2.033792 1.106858 2.232047 2.625435 0.000000 6 H 2.625458 2.232058 1.106859 2.033794 3.174738 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 54.6806499 4.8071745 4.4385124 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0365837554 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.08D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003694 0.000348 0.006023 Rot= 1.000000 -0.000035 0.000000 0.000057 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899230006 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001156268 -0.000262482 -0.001443099 2 6 -0.001638344 0.001058989 0.002471872 3 6 -0.001454674 -0.001054002 0.002586508 4 8 0.000757392 0.000258137 -0.001688335 5 1 0.000487627 -0.000067682 -0.001025747 6 1 0.000691731 0.000067040 -0.000901199 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586508 RMS 0.001278054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003219179 RMS 0.001079154 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95387 R2 0.03161 0.21895 R3 0.02817 0.00834 0.31492 R4 -0.04821 0.05682 0.00763 0.98029 R5 0.01803 0.00283 -0.00896 0.01157 0.32130 A1 0.03228 0.00270 -0.01172 -0.01582 0.00263 A2 0.02186 -0.01579 -0.00594 0.00925 -0.00344 A3 -0.03134 0.00393 0.01020 0.00025 0.00011 A4 -0.01199 0.01003 -0.00090 0.03585 -0.01599 A5 -0.00578 0.00358 0.00058 -0.02659 0.00920 A6 0.01330 -0.01744 -0.00385 0.01562 -0.00453 D1 0.00399 -0.00157 -0.00078 0.00433 -0.00090 D2 0.00186 -0.00095 0.00004 -0.00150 0.00115 D3 0.00039 0.00036 -0.00036 0.00382 -0.00154 D4 -0.00174 0.00099 0.00046 -0.00201 0.00051 A1 A2 A3 A4 A5 A1 0.16212 A2 -0.00936 0.16526 A3 0.03925 0.00798 0.13346 A4 -0.00928 0.00163 -0.00516 0.16161 A5 -0.00840 -0.00032 -0.00382 0.03955 0.13709 A6 0.00132 0.00716 -0.00088 -0.01103 0.00977 D1 0.01022 -0.00200 -0.00845 0.01026 -0.00904 D2 0.01165 -0.00259 -0.01142 -0.00706 0.00766 D3 -0.00767 0.00141 0.00731 0.01100 -0.01228 D4 -0.00624 0.00083 0.00433 -0.00632 0.00442 A6 D1 D2 D3 D4 A6 0.16787 D1 -0.00227 0.02363 D2 0.00141 -0.00281 0.03439 D3 -0.00282 -0.00093 -0.03095 0.03566 D4 0.00085 -0.02305 0.00193 0.00131 0.03061 ITU= 0 Eigenvalues --- 0.02362 0.05244 0.10155 0.11186 0.16369 Eigenvalues --- 0.18115 0.22698 0.30899 0.32918 0.92666 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27634976D-04 EMin= 2.36210114D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01656746 RMS(Int)= 0.00028792 Iteration 2 RMS(Cart)= 0.00024217 RMS(Int)= 0.00008398 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008398 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27171 -0.00011 0.00000 0.00001 0.00001 2.27171 R2 2.88251 0.00002 0.00000 0.00002 0.00002 2.88253 R3 2.09166 0.00003 0.00000 -0.00005 -0.00005 2.09161 R4 2.27171 -0.00011 0.00000 -0.00000 -0.00000 2.27171 R5 2.09166 0.00003 0.00000 -0.00005 -0.00005 2.09161 A1 2.11790 -0.00034 0.00000 -0.00094 -0.00107 2.11683 A2 2.15424 0.00016 0.00000 0.00076 0.00063 2.15486 A3 2.00815 0.00039 0.00000 0.00233 0.00220 2.01034 A4 2.11789 -0.00034 0.00000 -0.00093 -0.00106 2.11683 A5 2.00816 0.00039 0.00000 0.00231 0.00218 2.01034 A6 2.15423 0.00016 0.00000 0.00077 0.00064 2.15487 D1 -2.89027 -0.00322 0.00000 0.00000 0.00000 -2.89027 D2 0.17221 -0.00036 0.00000 0.02929 0.02929 0.20150 D3 0.17222 -0.00036 0.00000 0.02929 0.02929 0.20151 D4 -3.04850 0.00250 0.00000 0.05858 0.05858 -2.98992 Item Value Threshold Converged? Maximum Force 0.001425 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.032417 0.001800 NO RMS Displacement 0.016561 0.001200 NO Predicted change in Energy=-6.415041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.623545 -0.957589 0.942009 2 6 0 0.013627 0.033365 1.181090 3 6 0 1.313343 -0.033362 1.976730 4 8 0 1.816061 0.957591 2.435444 5 1 0 -0.310798 1.051753 0.893499 6 1 0 1.717008 -1.051757 2.134870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202139 0.000000 3 C 2.382515 1.525371 0.000000 4 O 3.442374 2.382512 1.202137 0.000000 5 H 2.034114 1.106830 2.233539 2.628686 0.000000 6 H 2.628683 2.233538 1.106835 2.034118 3.174548 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 54.5724655 4.8090509 4.4406189 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0390507302 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.08D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.007703 0.001408 0.012595 Rot= 1.000000 -0.000140 -0.000000 0.000228 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899294422 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000563775 -0.000136783 -0.001003972 2 6 -0.000573492 0.000188540 0.001013451 3 6 -0.000644441 -0.000192445 0.000970968 4 8 0.000639723 0.000139797 -0.000957542 5 1 0.000015502 -0.000001734 -0.000006212 6 1 -0.000001066 0.000002625 -0.000016693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013451 RMS 0.000551634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001694305 RMS 0.000506075 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 55 out of 101 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= -6.44D-05 DEPred=-6.42D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-02 DXNew= 7.0376D-01 2.1550D-01 Trust test= 1.00D+00 RLast= 7.18D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95389 R2 0.03160 0.21895 R3 0.02816 0.00834 0.31492 R4 -0.04819 0.05681 0.00763 0.98032 R5 0.01802 0.00283 -0.00895 0.01156 0.32131 A1 0.03238 0.00268 -0.01175 -0.01571 0.00260 A2 0.02183 -0.01579 -0.00593 0.00922 -0.00344 A3 -0.03141 0.00394 0.01022 0.00017 0.00013 A4 -0.01189 0.01001 -0.00093 0.03597 -0.01602 A5 -0.00585 0.00359 0.00060 -0.02667 0.00922 A6 0.01327 -0.01743 -0.00384 0.01559 -0.00452 D1 0.00413 -0.00160 -0.00082 0.00452 -0.00095 D2 0.00184 -0.00094 0.00005 -0.00152 0.00115 D3 0.00038 0.00036 -0.00036 0.00380 -0.00153 D4 -0.00191 0.00103 0.00050 -0.00223 0.00056 A1 A2 A3 A4 A5 A1 0.16254 A2 -0.00948 0.16529 A3 0.03893 0.00806 0.13366 A4 -0.00885 0.00151 -0.00548 0.16204 A5 -0.00871 -0.00024 -0.00363 0.03923 0.13728 A6 0.00120 0.00719 -0.00081 -0.01115 0.00984 D1 0.01108 -0.00215 -0.00884 0.01114 -0.00941 D2 0.01155 -0.00257 -0.01139 -0.00716 0.00769 D3 -0.00776 0.00143 0.00735 0.01090 -0.01225 D4 -0.00729 0.00100 0.00480 -0.00739 0.00485 A6 D1 D2 D3 D4 A6 0.16789 D1 -0.00240 0.02377 D2 0.00142 -0.00276 0.03438 D3 -0.00281 -0.00088 -0.03097 0.03564 D4 0.00101 -0.02308 0.00184 0.00122 0.03047 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02318 0.05225 0.10262 0.11177 0.16407 Eigenvalues --- 0.18117 0.22702 0.30901 0.32918 0.92672 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.14962005D-07 EMin= 2.31835078D-02 Quartic linear search produced a step of 0.00991. Iteration 1 RMS(Cart)= 0.00039201 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000086 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27171 0.00001 0.00000 -0.00001 -0.00001 2.27170 R2 2.88253 -0.00000 0.00000 -0.00005 -0.00005 2.88248 R3 2.09161 -0.00000 -0.00000 0.00002 0.00002 2.09163 R4 2.27171 0.00002 -0.00000 0.00000 0.00000 2.27171 R5 2.09161 -0.00001 -0.00000 0.00002 0.00002 2.09163 A1 2.11683 0.00008 -0.00001 0.00054 0.00053 2.11736 A2 2.15486 -0.00000 0.00001 -0.00007 -0.00006 2.15480 A3 2.01034 -0.00002 0.00002 -0.00046 -0.00044 2.00990 A4 2.11683 0.00008 -0.00001 0.00053 0.00052 2.11735 A5 2.01034 -0.00002 0.00002 -0.00045 -0.00043 2.00991 A6 2.15487 -0.00000 0.00001 -0.00008 -0.00007 2.15480 D1 -2.89027 -0.00169 0.00000 0.00000 0.00000 -2.89027 D2 0.20150 -0.00056 0.00029 0.00020 0.00049 0.20199 D3 0.20151 -0.00056 0.00029 0.00020 0.00049 0.20200 D4 -2.98992 0.00058 0.00058 0.00040 0.00099 -2.98893 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000680 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-6.275692D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2021 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1068 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2021 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1068 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.2852 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.4647 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.1842 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.2851 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.1839 -DE/DX = 0.0 ! ! A6 A(4,3,6) 123.465 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -165.6 -DE/DX = -0.0017 ! ! D2 D(1,2,3,6) 11.5449 -DE/DX = -0.0006 ! ! D3 D(5,2,3,4) 11.5455 -DE/DX = -0.0006 ! ! D4 D(5,2,3,6) -171.3095 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01205917 RMS(Int)= 0.00812359 Iteration 2 RMS(Cart)= 0.00018108 RMS(Int)= 0.00812144 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00812144 Iteration 1 RMS(Cart)= 0.00302778 RMS(Int)= 0.00203817 Iteration 2 RMS(Cart)= 0.00076040 RMS(Int)= 0.00222160 Iteration 3 RMS(Cart)= 0.00019100 RMS(Int)= 0.00231887 Iteration 4 RMS(Cart)= 0.00004798 RMS(Int)= 0.00234597 Iteration 5 RMS(Cart)= 0.00001205 RMS(Int)= 0.00235294 Iteration 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.00235470 Iteration 7 RMS(Cart)= 0.00000076 RMS(Int)= 0.00235514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.631312 -0.955327 0.958388 2 6 0 0.020888 0.032284 1.169161 3 6 0 1.320661 -0.032288 1.964836 4 8 0 1.804998 0.955333 2.449805 5 1 0 -0.308745 1.051358 0.889996 6 1 0 1.719207 -1.051359 2.131456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202150 0.000000 3 C 2.382254 1.525345 0.000000 4 O 3.436648 2.382250 1.202153 0.000000 5 H 2.033595 1.106844 2.232607 2.628713 0.000000 6 H 2.628735 2.232617 1.106845 2.033598 3.174150 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 53.9723148 4.8161901 4.4530146 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0596753797 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.10D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003711 0.000490 0.006051 Rot= 1.000000 -0.000049 0.000000 0.000080 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899070371 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001354422 -0.000378601 -0.001670529 2 6 -0.001810797 0.001411282 0.002719031 3 6 -0.001596568 -0.001406834 0.002852344 4 8 0.000870164 0.000374744 -0.001968264 5 1 0.000467846 -0.000091738 -0.001041680 6 1 0.000714933 0.000091147 -0.000890902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002852344 RMS 0.001443252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003671968 RMS 0.001209742 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95389 R2 0.03160 0.21895 R3 0.02816 0.00834 0.31492 R4 -0.04819 0.05681 0.00763 0.98032 R5 0.01802 0.00283 -0.00895 0.01156 0.32131 A1 0.03238 0.00268 -0.01175 -0.01571 0.00260 A2 0.02183 -0.01579 -0.00593 0.00922 -0.00344 A3 -0.03141 0.00394 0.01022 0.00017 0.00013 A4 -0.01189 0.01001 -0.00093 0.03597 -0.01602 A5 -0.00585 0.00359 0.00060 -0.02667 0.00922 A6 0.01327 -0.01743 -0.00384 0.01559 -0.00452 D1 0.00413 -0.00160 -0.00082 0.00452 -0.00095 D2 0.00184 -0.00094 0.00005 -0.00152 0.00115 D3 0.00038 0.00036 -0.00036 0.00380 -0.00153 D4 -0.00191 0.00103 0.00050 -0.00223 0.00056 A1 A2 A3 A4 A5 A1 0.16254 A2 -0.00948 0.16529 A3 0.03893 0.00806 0.13366 A4 -0.00885 0.00151 -0.00548 0.16204 A5 -0.00871 -0.00024 -0.00363 0.03923 0.13728 A6 0.00120 0.00719 -0.00081 -0.01115 0.00984 D1 0.01108 -0.00215 -0.00884 0.01114 -0.00941 D2 0.01155 -0.00257 -0.01139 -0.00716 0.00769 D3 -0.00776 0.00143 0.00735 0.01090 -0.01225 D4 -0.00729 0.00100 0.00480 -0.00739 0.00485 A6 D1 D2 D3 D4 A6 0.16789 D1 -0.00240 0.02377 D2 0.00142 -0.00276 0.03438 D3 -0.00281 -0.00088 -0.03097 0.03564 D4 0.00101 -0.02308 0.00184 0.00122 0.03047 ITU= 0 Eigenvalues --- 0.02323 0.05253 0.10261 0.11190 0.16408 Eigenvalues --- 0.18115 0.22701 0.30901 0.32918 0.92672 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29883363D-04 EMin= 2.32290880D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01667886 RMS(Int)= 0.00029137 Iteration 2 RMS(Cart)= 0.00024468 RMS(Int)= 0.00008522 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008522 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27173 -0.00013 0.00000 0.00001 0.00001 2.27175 R2 2.88248 0.00003 0.00000 0.00002 0.00002 2.88251 R3 2.09163 0.00004 0.00000 -0.00006 -0.00006 2.09158 R4 2.27174 -0.00014 0.00000 0.00000 0.00000 2.27174 R5 2.09163 0.00004 0.00000 -0.00005 -0.00005 2.09158 A1 2.11645 -0.00042 0.00000 -0.00110 -0.00124 2.11522 A2 2.15388 0.00020 0.00000 0.00085 0.00072 2.15460 A3 2.00900 0.00048 0.00000 0.00274 0.00261 2.01161 A4 2.11644 -0.00042 0.00000 -0.00109 -0.00123 2.11521 A5 2.00901 0.00048 0.00000 0.00272 0.00259 2.01160 A6 2.15387 0.00020 0.00000 0.00086 0.00073 2.15460 D1 -2.82743 -0.00367 0.00000 0.00000 0.00000 -2.82743 D2 0.22296 -0.00051 0.00000 0.02949 0.02949 0.25245 D3 0.22297 -0.00051 0.00000 0.02949 0.02949 0.25246 D4 -3.00983 0.00265 0.00000 0.05897 0.05898 -2.95085 Item Value Threshold Converged? Maximum Force 0.001428 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.032703 0.001800 NO RMS Displacement 0.016672 0.001200 NO Predicted change in Energy=-6.527751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.636676 -0.953926 0.966666 2 6 0 0.015843 0.033471 1.177492 3 6 0 1.315539 -0.033468 1.973121 4 8 0 1.800074 0.953928 2.458353 5 1 0 -0.299473 1.049694 0.872691 6 1 0 1.730389 -1.049699 2.115320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202157 0.000000 3 C 2.381457 1.525357 0.000000 4 O 3.435519 2.381454 1.202154 0.000000 5 H 2.033969 1.106814 2.234379 2.632792 0.000000 6 H 2.632789 2.234378 1.106818 2.033973 3.173628 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 53.8470025 4.8182442 4.4555074 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0619885651 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.11D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.007739 0.001801 0.012653 Rot= 1.000000 -0.000179 -0.000000 0.000292 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.899136020 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000710238 -0.000218690 -0.001245103 2 6 -0.000717545 0.000342426 0.001258694 3 6 -0.000797299 -0.000346346 0.001210642 4 8 0.000787948 0.000221736 -0.001197656 5 1 0.000016054 -0.000002101 -0.000008372 6 1 0.000000604 0.000002976 -0.000018205 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258694 RMS 0.000693035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002120188 RMS 0.000632923 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 56 out of 101 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= -6.56D-05 DEPred=-6.53D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.24D-02 DXNew= 7.0376D-01 2.1707D-01 Trust test= 1.01D+00 RLast= 7.24D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95391 R2 0.03160 0.21896 R3 0.02815 0.00835 0.31492 R4 -0.04816 0.05680 0.00762 0.98035 R5 0.01801 0.00283 -0.00895 0.01156 0.32131 A1 0.03249 0.00265 -0.01178 -0.01558 0.00257 A2 0.02181 -0.01578 -0.00592 0.00919 -0.00343 A3 -0.03148 0.00396 0.01024 0.00009 0.00015 A4 -0.01178 0.00998 -0.00096 0.03610 -0.01605 A5 -0.00592 0.00361 0.00062 -0.02675 0.00924 A6 0.01325 -0.01742 -0.00384 0.01556 -0.00451 D1 0.00427 -0.00165 -0.00085 0.00470 -0.00099 D2 0.00184 -0.00094 0.00005 -0.00153 0.00115 D3 0.00037 0.00037 -0.00036 0.00379 -0.00153 D4 -0.00206 0.00107 0.00054 -0.00244 0.00061 A1 A2 A3 A4 A5 A1 0.16302 A2 -0.00961 0.16532 A3 0.03857 0.00814 0.13388 A4 -0.00837 0.00138 -0.00584 0.16253 A5 -0.00906 -0.00016 -0.00342 0.03888 0.13749 A6 0.00107 0.00722 -0.00073 -0.01128 0.00992 D1 0.01192 -0.00229 -0.00924 0.01199 -0.00978 D2 0.01148 -0.00257 -0.01138 -0.00723 0.00770 D3 -0.00783 0.00143 0.00736 0.01083 -0.01223 D4 -0.00827 0.00116 0.00522 -0.00839 0.00524 A6 D1 D2 D3 D4 A6 0.16792 D1 -0.00254 0.02401 D2 0.00142 -0.00268 0.03436 D3 -0.00281 -0.00081 -0.03099 0.03562 D4 0.00115 -0.02317 0.00172 0.00111 0.03033 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02273 0.05232 0.10378 0.11181 0.16453 Eigenvalues --- 0.18116 0.22706 0.30904 0.32918 0.92679 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08171992D-07 EMin= 2.27266279D-02 Quartic linear search produced a step of 0.01164. Iteration 1 RMS(Cart)= 0.00042124 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27175 0.00001 0.00000 -0.00001 -0.00001 2.27174 R2 2.88251 -0.00000 0.00000 -0.00005 -0.00005 2.88246 R3 2.09158 -0.00000 -0.00000 0.00002 0.00002 2.09160 R4 2.27174 0.00002 0.00000 0.00000 0.00000 2.27174 R5 2.09158 -0.00000 -0.00000 0.00002 0.00002 2.09160 A1 2.11522 0.00008 -0.00001 0.00053 0.00051 2.11573 A2 2.15460 0.00001 0.00001 -0.00006 -0.00006 2.15454 A3 2.01161 -0.00001 0.00003 -0.00045 -0.00042 2.01119 A4 2.11521 0.00008 -0.00001 0.00052 0.00050 2.11572 A5 2.01160 -0.00001 0.00003 -0.00043 -0.00040 2.01120 A6 2.15460 0.00001 0.00001 -0.00007 -0.00007 2.15453 D1 -2.82743 -0.00212 0.00000 0.00000 0.00000 -2.82743 D2 0.25245 -0.00070 0.00034 0.00023 0.00058 0.25302 D3 0.25246 -0.00070 0.00034 0.00023 0.00057 0.25303 D4 -2.95085 0.00073 0.00069 0.00047 0.00115 -2.94970 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000760 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-6.128382D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2022 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1068 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2022 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1068 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.1929 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.4493 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.2567 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.1929 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.2563 -DE/DX = 0.0 ! ! A6 A(4,3,6) 123.4496 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -162.0 -DE/DX = -0.0021 ! ! D2 D(1,2,3,6) 14.4641 -DE/DX = -0.0007 ! ! D3 D(5,2,3,4) 14.4647 -DE/DX = -0.0007 ! ! D4 D(5,2,3,6) -169.0712 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01208030 RMS(Int)= 0.00812749 Iteration 2 RMS(Cart)= 0.00018054 RMS(Int)= 0.00812534 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00812534 Iteration 1 RMS(Cart)= 0.00303700 RMS(Int)= 0.00204158 Iteration 2 RMS(Cart)= 0.00076369 RMS(Int)= 0.00222548 Iteration 3 RMS(Cart)= 0.00019207 RMS(Int)= 0.00232312 Iteration 4 RMS(Cart)= 0.00004831 RMS(Int)= 0.00235036 Iteration 5 RMS(Cart)= 0.00001215 RMS(Int)= 0.00235737 Iteration 6 RMS(Cart)= 0.00000306 RMS(Int)= 0.00235914 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00235959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.644046 -0.951124 0.983262 2 6 0 0.023058 0.032199 1.165624 3 6 0 1.322824 -0.032203 1.961295 4 8 0 1.788638 0.951130 2.472459 5 1 0 -0.297496 1.049240 0.869079 6 1 0 1.732718 -1.049241 2.111923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202168 0.000000 3 C 2.381080 1.525330 0.000000 4 O 3.428445 2.381077 1.202171 0.000000 5 H 2.033370 1.106828 2.233359 2.632947 0.000000 6 H 2.632966 2.233368 1.106829 2.033371 3.173335 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 53.1309526 4.8271887 4.4708692 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0877103863 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.12D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003725 0.000641 0.006075 Rot= 1.000000 -0.000064 0.000000 0.000105 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.898874824 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001548891 -0.000513576 -0.001900036 2 6 -0.001981779 0.001792740 0.002968045 3 6 -0.001740752 -0.001788890 0.003117667 4 8 0.000986447 0.000510255 -0.002245825 5 1 0.000448688 -0.000116456 -0.001058387 6 1 0.000738506 0.000115927 -0.000881464 ------------------------------------------------------------------- Cartesian Forces: Max 0.003117667 RMS 0.001617987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004134020 RMS 0.001345059 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95391 R2 0.03160 0.21896 R3 0.02815 0.00835 0.31492 R4 -0.04816 0.05680 0.00762 0.98035 R5 0.01801 0.00283 -0.00895 0.01156 0.32131 A1 0.03249 0.00265 -0.01178 -0.01558 0.00257 A2 0.02181 -0.01578 -0.00592 0.00919 -0.00343 A3 -0.03148 0.00396 0.01024 0.00009 0.00015 A4 -0.01178 0.00998 -0.00096 0.03610 -0.01605 A5 -0.00592 0.00361 0.00062 -0.02675 0.00924 A6 0.01325 -0.01742 -0.00384 0.01556 -0.00451 D1 0.00427 -0.00165 -0.00085 0.00470 -0.00099 D2 0.00184 -0.00094 0.00005 -0.00153 0.00115 D3 0.00037 0.00037 -0.00036 0.00379 -0.00153 D4 -0.00206 0.00107 0.00054 -0.00244 0.00061 A1 A2 A3 A4 A5 A1 0.16302 A2 -0.00961 0.16532 A3 0.03857 0.00814 0.13388 A4 -0.00837 0.00138 -0.00584 0.16253 A5 -0.00906 -0.00016 -0.00342 0.03888 0.13749 A6 0.00107 0.00722 -0.00073 -0.01128 0.00992 D1 0.01192 -0.00229 -0.00924 0.01199 -0.00978 D2 0.01148 -0.00257 -0.01138 -0.00723 0.00770 D3 -0.00783 0.00143 0.00736 0.01083 -0.01223 D4 -0.00827 0.00116 0.00522 -0.00839 0.00524 A6 D1 D2 D3 D4 A6 0.16792 D1 -0.00254 0.02401 D2 0.00142 -0.00268 0.03436 D3 -0.00281 -0.00081 -0.03099 0.03562 D4 0.00115 -0.02317 0.00172 0.00111 0.03033 ITU= 0 Eigenvalues --- 0.02278 0.05263 0.10378 0.11195 0.16453 Eigenvalues --- 0.18116 0.22706 0.30904 0.32918 0.92679 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32755728D-04 EMin= 2.27788950D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01683539 RMS(Int)= 0.00029636 Iteration 2 RMS(Cart)= 0.00024839 RMS(Int)= 0.00008698 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008698 Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27177 -0.00015 0.00000 0.00002 0.00002 2.27179 R2 2.88246 0.00003 0.00000 0.00003 0.00003 2.88249 R3 2.09160 0.00005 0.00000 -0.00006 -0.00006 2.09154 R4 2.27177 -0.00016 0.00000 0.00001 0.00001 2.27178 R5 2.09160 0.00005 0.00000 -0.00005 -0.00005 2.09155 A1 2.11467 -0.00048 0.00000 -0.00124 -0.00138 2.11329 A2 2.15346 0.00024 0.00000 0.00095 0.00081 2.15427 A3 2.01014 0.00057 0.00000 0.00314 0.00301 2.01314 A4 2.11466 -0.00048 0.00000 -0.00123 -0.00137 2.11329 A5 2.01015 0.00057 0.00000 0.00313 0.00299 2.01314 A6 2.15346 0.00024 0.00000 0.00095 0.00082 2.15427 D1 -2.76460 -0.00413 0.00000 0.00000 0.00000 -2.76460 D2 0.27400 -0.00066 0.00000 0.02977 0.02977 0.30377 D3 0.27400 -0.00066 0.00000 0.02977 0.02978 0.30378 D4 -2.97058 0.00281 0.00000 0.05954 0.05955 -2.91103 Item Value Threshold Converged? Maximum Force 0.001433 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.033051 0.001800 NO RMS Displacement 0.016827 0.001200 NO Predicted change in Energy=-6.671874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.649551 -0.949423 0.991550 2 6 0 0.017997 0.033595 1.173995 3 6 0 1.317674 -0.033593 1.969612 4 8 0 1.783768 0.949425 2.481137 5 1 0 -0.288285 1.047126 0.851589 6 1 0 1.744093 -1.047131 2.095759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202177 0.000000 3 C 2.380194 1.525347 0.000000 4 O 3.427176 2.380192 1.202175 0.000000 5 H 2.033793 1.106797 2.235404 2.637873 0.000000 6 H 2.637869 2.235403 1.106800 2.033796 3.172449 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 52.9910226 4.8293577 4.4737225 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.0896700890 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.13D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.007791 0.002210 0.012738 Rot= 1.000000 -0.000220 -0.000000 0.000358 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.898942022 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000854610 -0.000318651 -0.001483357 2 6 -0.000858634 0.000529718 0.001501444 3 6 -0.000949264 -0.000533487 0.001446654 4 8 0.000934508 0.000321644 -0.001434665 5 1 0.000016373 -0.000002546 -0.000010573 6 1 0.000002408 0.000003322 -0.000019503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001501444 RMS 0.000837282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002548113 RMS 0.000760499 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 57 out of 101 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= -6.72D-05 DEPred=-6.67D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 7.0376D-01 2.1926D-01 Trust test= 1.01D+00 RLast= 7.31D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95394 R2 0.03159 0.21896 R3 0.02815 0.00835 0.31492 R4 -0.04814 0.05680 0.00761 0.98038 R5 0.01801 0.00283 -0.00895 0.01155 0.32131 A1 0.03260 0.00262 -0.01182 -0.01545 0.00253 A2 0.02178 -0.01577 -0.00592 0.00915 -0.00342 A3 -0.03155 0.00398 0.01026 -0.00000 0.00018 A4 -0.01167 0.00995 -0.00099 0.03623 -0.01609 A5 -0.00598 0.00363 0.00064 -0.02684 0.00926 A6 0.01322 -0.01742 -0.00383 0.01553 -0.00451 D1 0.00440 -0.00169 -0.00089 0.00487 -0.00103 D2 0.00184 -0.00094 0.00005 -0.00154 0.00115 D3 0.00037 0.00037 -0.00036 0.00378 -0.00153 D4 -0.00219 0.00112 0.00057 -0.00263 0.00065 A1 A2 A3 A4 A5 A1 0.16353 A2 -0.00975 0.16535 A3 0.03820 0.00822 0.13411 A4 -0.00785 0.00123 -0.00622 0.16305 A5 -0.00943 -0.00008 -0.00319 0.03851 0.13770 A6 0.00093 0.00725 -0.00065 -0.01142 0.01000 D1 0.01272 -0.00243 -0.00963 0.01281 -0.01014 D2 0.01144 -0.00257 -0.01138 -0.00728 0.00769 D3 -0.00788 0.00143 0.00736 0.01078 -0.01224 D4 -0.00916 0.00129 0.00561 -0.00931 0.00560 A6 D1 D2 D3 D4 A6 0.16795 D1 -0.00267 0.02436 D2 0.00142 -0.00259 0.03433 D3 -0.00281 -0.00071 -0.03102 0.03559 D4 0.00128 -0.02333 0.00158 0.00096 0.03020 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02223 0.05240 0.10497 0.11186 0.16502 Eigenvalues --- 0.18116 0.22711 0.30906 0.32918 0.92685 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.92781098D-08 EMin= 2.22344786D-02 Quartic linear search produced a step of 0.01336. Iteration 1 RMS(Cart)= 0.00044911 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000120 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27179 0.00001 0.00000 -0.00001 -0.00001 2.27178 R2 2.88249 -0.00001 0.00000 -0.00005 -0.00005 2.88244 R3 2.09154 -0.00000 -0.00000 0.00002 0.00002 2.09156 R4 2.27178 0.00001 0.00000 0.00000 0.00000 2.27178 R5 2.09155 -0.00000 -0.00000 0.00002 0.00002 2.09156 A1 2.11329 0.00009 -0.00002 0.00050 0.00048 2.11377 A2 2.15427 0.00002 0.00001 -0.00006 -0.00005 2.15422 A3 2.01314 0.00001 0.00004 -0.00043 -0.00039 2.01276 A4 2.11329 0.00009 -0.00002 0.00050 0.00048 2.11376 A5 2.01314 0.00001 0.00004 -0.00041 -0.00037 2.01277 A6 2.15427 0.00002 0.00001 -0.00007 -0.00006 2.15421 D1 -2.76460 -0.00255 0.00000 0.00000 0.00000 -2.76460 D2 0.30377 -0.00084 0.00040 0.00026 0.00066 0.30442 D3 0.30378 -0.00084 0.00040 0.00025 0.00065 0.30443 D4 -2.91103 0.00087 0.00080 0.00051 0.00131 -2.90973 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000831 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-5.911326D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2022 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5253 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1068 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2022 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1068 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.0824 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.4304 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.3446 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.0824 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.3443 -DE/DX = 0.0 ! ! A6 A(4,3,6) 123.4307 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -158.4 -DE/DX = -0.0025 ! ! D2 D(1,2,3,6) 17.4047 -DE/DX = -0.0008 ! ! D3 D(5,2,3,4) 17.4053 -DE/DX = -0.0008 ! ! D4 D(5,2,3,6) -166.79 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01210549 RMS(Int)= 0.00813189 Iteration 2 RMS(Cart)= 0.00017990 RMS(Int)= 0.00812975 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00812975 Iteration 1 RMS(Cart)= 0.00304757 RMS(Int)= 0.00204536 Iteration 2 RMS(Cart)= 0.00076741 RMS(Int)= 0.00222976 Iteration 3 RMS(Cart)= 0.00019328 RMS(Int)= 0.00232781 Iteration 4 RMS(Cart)= 0.00004868 RMS(Int)= 0.00235521 Iteration 5 RMS(Cart)= 0.00001226 RMS(Int)= 0.00236227 Iteration 6 RMS(Cart)= 0.00000309 RMS(Int)= 0.00236406 Iteration 7 RMS(Cart)= 0.00000078 RMS(Int)= 0.00236451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.656520 -0.946079 1.008351 2 6 0 0.025161 0.032134 1.162194 3 6 0 1.324922 -0.032138 1.957863 4 8 0 1.771970 0.946084 2.494980 5 1 0 -0.286393 1.046610 0.847868 6 1 0 1.746557 -1.046611 2.092387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202189 0.000000 3 C 2.379700 1.525320 0.000000 4 O 3.418759 2.379699 1.202192 0.000000 5 H 2.033116 1.106810 2.234306 2.638170 0.000000 6 H 2.638185 2.234314 1.106810 2.033116 3.172269 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 52.1724862 4.8401088 4.4920907 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1205155540 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.15D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003735 0.000800 0.006094 Rot= 1.000000 -0.000079 0.000000 0.000131 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.898643179 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001738293 -0.000667381 -0.002131055 2 6 -0.002150391 0.002201824 0.003218058 3 6 -0.001886645 -0.002198184 0.003381482 4 8 0.001106125 0.000664197 -0.002519725 5 1 0.000430299 -0.000142019 -0.001075792 6 1 0.000762319 0.000141562 -0.000872968 ------------------------------------------------------------------- Cartesian Forces: Max 0.003381482 RMS 0.001801265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004605199 RMS 0.001484271 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95394 R2 0.03159 0.21896 R3 0.02815 0.00835 0.31492 R4 -0.04814 0.05680 0.00761 0.98038 R5 0.01801 0.00283 -0.00895 0.01155 0.32131 A1 0.03260 0.00262 -0.01182 -0.01545 0.00253 A2 0.02178 -0.01577 -0.00592 0.00915 -0.00342 A3 -0.03155 0.00398 0.01026 -0.00000 0.00018 A4 -0.01167 0.00995 -0.00099 0.03623 -0.01609 A5 -0.00598 0.00363 0.00064 -0.02684 0.00926 A6 0.01322 -0.01742 -0.00383 0.01553 -0.00451 D1 0.00440 -0.00169 -0.00089 0.00487 -0.00103 D2 0.00184 -0.00094 0.00005 -0.00154 0.00115 D3 0.00037 0.00037 -0.00036 0.00378 -0.00153 D4 -0.00219 0.00112 0.00057 -0.00263 0.00065 A1 A2 A3 A4 A5 A1 0.16353 A2 -0.00975 0.16535 A3 0.03820 0.00822 0.13411 A4 -0.00785 0.00123 -0.00622 0.16305 A5 -0.00943 -0.00008 -0.00319 0.03851 0.13770 A6 0.00093 0.00725 -0.00065 -0.01142 0.01000 D1 0.01272 -0.00243 -0.00963 0.01281 -0.01014 D2 0.01144 -0.00257 -0.01138 -0.00728 0.00769 D3 -0.00788 0.00143 0.00736 0.01078 -0.01224 D4 -0.00916 0.00129 0.00561 -0.00931 0.00560 A6 D1 D2 D3 D4 A6 0.16795 D1 -0.00267 0.02436 D2 0.00142 -0.00259 0.03433 D3 -0.00281 -0.00071 -0.03102 0.03559 D4 0.00128 -0.02333 0.00158 0.00096 0.03020 ITU= 0 Eigenvalues --- 0.02229 0.05273 0.10496 0.11200 0.16503 Eigenvalues --- 0.18117 0.22710 0.30906 0.32918 0.92685 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.36254148D-04 EMin= 2.22934778D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01704036 RMS(Int)= 0.00030305 Iteration 2 RMS(Cart)= 0.00025343 RMS(Int)= 0.00008932 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008932 Iteration 1 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27181 -0.00017 0.00000 0.00002 0.00002 2.27183 R2 2.88244 0.00004 0.00000 0.00005 0.00005 2.88248 R3 2.09157 0.00005 0.00000 -0.00006 -0.00006 2.09151 R4 2.27181 -0.00017 0.00000 0.00001 0.00001 2.27183 R5 2.09157 0.00005 0.00000 -0.00006 -0.00006 2.09151 A1 2.11256 -0.00054 0.00000 -0.00135 -0.00150 2.11107 A2 2.15299 0.00028 0.00000 0.00103 0.00089 2.15388 A3 2.01156 0.00066 0.00000 0.00353 0.00339 2.01494 A4 2.11256 -0.00054 0.00000 -0.00135 -0.00149 2.11107 A5 2.01157 0.00066 0.00000 0.00351 0.00337 2.01494 A6 2.15298 0.00028 0.00000 0.00104 0.00090 2.15388 D1 -2.70177 -0.00461 0.00000 0.00000 0.00000 -2.70177 D2 0.32541 -0.00082 0.00000 0.03014 0.03015 0.35555 D3 0.32541 -0.00082 0.00000 0.03015 0.03015 0.35556 D4 -2.93059 0.00297 0.00000 0.06029 0.06030 -2.87030 Item Value Threshold Converged? Maximum Force 0.001440 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.033462 0.001800 NO RMS Displacement 0.017032 0.001200 NO Predicted change in Energy=-6.847543D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.662192 -0.944067 1.016659 2 6 0 0.020070 0.033737 1.170621 3 6 0 1.319735 -0.033734 1.966231 4 8 0 1.767157 0.944068 2.503816 5 1 0 -0.277215 1.044018 0.830161 6 1 0 1.758141 -1.044022 2.076155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202201 0.000000 3 C 2.378745 1.525345 0.000000 4 O 3.417371 2.378744 1.202199 0.000000 5 H 2.033586 1.106779 2.236617 2.643968 0.000000 6 H 2.643962 2.236615 1.106781 2.033588 3.170975 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 52.0208455 4.8423100 4.4952681 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1218718982 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.16D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.007860 0.002643 0.012851 Rot= 1.000000 -0.000263 -0.000000 0.000428 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.898712247 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000996161 -0.000436446 -0.001717955 2 6 -0.000996117 0.000749358 0.001740852 3 6 -0.001099848 -0.000752834 0.001678078 4 8 0.001079002 0.000439281 -0.001667548 5 1 0.000016485 -0.000003026 -0.000012791 6 1 0.000004318 0.000003666 -0.000020636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740852 RMS 0.000984596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002977924 RMS 0.000888739 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 58 out of 101 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= -6.91D-05 DEPred=-6.85D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-02 DXNew= 7.0376D-01 2.2213D-01 Trust test= 1.01D+00 RLast= 7.40D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95396 R2 0.03158 0.21896 R3 0.02814 0.00835 0.31492 R4 -0.04811 0.05679 0.00760 0.98041 R5 0.01800 0.00284 -0.00895 0.01154 0.32131 A1 0.03271 0.00258 -0.01185 -0.01533 0.00250 A2 0.02176 -0.01576 -0.00591 0.00912 -0.00341 A3 -0.03162 0.00401 0.01028 -0.00009 0.00020 A4 -0.01156 0.00991 -0.00102 0.03636 -0.01612 A5 -0.00605 0.00366 0.00066 -0.02692 0.00928 A6 0.01320 -0.01741 -0.00382 0.01550 -0.00450 D1 0.00451 -0.00175 -0.00092 0.00503 -0.00106 D2 0.00184 -0.00094 0.00004 -0.00154 0.00115 D3 0.00038 0.00037 -0.00036 0.00378 -0.00153 D4 -0.00230 0.00118 0.00060 -0.00279 0.00068 A1 A2 A3 A4 A5 A1 0.16404 A2 -0.00989 0.16538 A3 0.03783 0.00831 0.13434 A4 -0.00733 0.00109 -0.00660 0.16358 A5 -0.00979 -0.00000 -0.00297 0.03814 0.13791 A6 0.00079 0.00728 -0.00057 -0.01156 0.01008 D1 0.01348 -0.00257 -0.01001 0.01360 -0.01051 D2 0.01142 -0.00258 -0.01140 -0.00730 0.00767 D3 -0.00789 0.00142 0.00734 0.01076 -0.01226 D4 -0.00995 0.00141 0.00594 -0.01013 0.00591 A6 D1 D2 D3 D4 A6 0.16798 D1 -0.00280 0.02482 D2 0.00141 -0.00247 0.03430 D3 -0.00282 -0.00060 -0.03104 0.03557 D4 0.00138 -0.02356 0.00140 0.00079 0.03008 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02173 0.05248 0.10612 0.11190 0.16554 Eigenvalues --- 0.18116 0.22715 0.30909 0.32918 0.92692 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.93963945D-08 EMin= 2.17262869D-02 Quartic linear search produced a step of 0.01510. Iteration 1 RMS(Cart)= 0.00047597 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000140 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27183 0.00001 0.00000 -0.00001 -0.00001 2.27182 R2 2.88248 -0.00001 0.00000 -0.00005 -0.00005 2.88243 R3 2.09151 -0.00000 -0.00000 0.00002 0.00002 2.09153 R4 2.27183 0.00001 0.00000 0.00000 0.00000 2.27183 R5 2.09151 -0.00000 -0.00000 0.00002 0.00002 2.09153 A1 2.11107 0.00010 -0.00002 0.00048 0.00045 2.11152 A2 2.15388 0.00004 0.00001 -0.00005 -0.00004 2.15384 A3 2.01494 0.00002 0.00005 -0.00040 -0.00035 2.01459 A4 2.11107 0.00010 -0.00002 0.00047 0.00045 2.11151 A5 2.01494 0.00002 0.00005 -0.00039 -0.00034 2.01460 A6 2.15388 0.00004 0.00001 -0.00006 -0.00005 2.15383 D1 -2.70177 -0.00298 0.00000 0.00000 0.00000 -2.70177 D2 0.35555 -0.00098 0.00046 0.00027 0.00073 0.35628 D3 0.35556 -0.00098 0.00046 0.00027 0.00072 0.35628 D4 -2.87030 0.00102 0.00091 0.00054 0.00145 -2.86885 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000894 0.001800 YES RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-5.684858D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2022 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5253 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1068 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2022 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1068 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.9552 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.4082 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.4478 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.9553 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.4475 -DE/DX = 0.0 ! ! A6 A(4,3,6) 123.4084 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -154.8 -DE/DX = -0.003 ! ! D2 D(1,2,3,6) 20.3716 -DE/DX = -0.001 ! ! D3 D(5,2,3,4) 20.3723 -DE/DX = -0.001 ! ! D4 D(5,2,3,6) -164.456 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01213433 RMS(Int)= 0.00813669 Iteration 2 RMS(Cart)= 0.00017914 RMS(Int)= 0.00813455 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00813455 Iteration 1 RMS(Cart)= 0.00305931 RMS(Int)= 0.00204942 Iteration 2 RMS(Cart)= 0.00077150 RMS(Int)= 0.00223437 Iteration 3 RMS(Cart)= 0.00019460 RMS(Int)= 0.00233286 Iteration 4 RMS(Cart)= 0.00004909 RMS(Int)= 0.00236043 Iteration 5 RMS(Cart)= 0.00001238 RMS(Int)= 0.00236754 Iteration 6 RMS(Cart)= 0.00000312 RMS(Int)= 0.00236935 Iteration 7 RMS(Cart)= 0.00000079 RMS(Int)= 0.00236980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.668759 -0.940177 1.033651 2 6 0 0.027180 0.032087 1.158893 3 6 0 1.326943 -0.032090 1.954563 4 8 0 1.755006 0.940182 2.517388 5 1 0 -0.275418 1.043434 0.826331 6 1 0 1.760744 -1.043435 2.072817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202212 0.000000 3 C 2.378136 1.525317 0.000000 4 O 3.407619 2.378136 1.202216 0.000000 5 H 2.032834 1.106791 2.235446 2.644420 0.000000 6 H 2.644431 2.235452 1.106791 2.032833 3.170915 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 51.1144472 4.8548581 4.5166819 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1578427022 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.18D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003742 0.000969 0.006108 Rot= 1.000000 -0.000096 0.000000 0.000158 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.898375285 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001921828 -0.000839575 -0.002362473 2 6 -0.002316135 0.002637499 0.003467679 3 6 -0.002033335 -0.002633752 0.003642646 4 8 0.001228643 0.000836218 -0.002788642 5 1 0.000412624 -0.000168660 -0.001093842 6 1 0.000786374 0.000168270 -0.000865368 ------------------------------------------------------------------- Cartesian Forces: Max 0.003642646 RMS 0.001992226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005084938 RMS 0.001626718 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95396 R2 0.03158 0.21896 R3 0.02814 0.00835 0.31492 R4 -0.04811 0.05679 0.00760 0.98041 R5 0.01800 0.00284 -0.00895 0.01154 0.32131 A1 0.03271 0.00258 -0.01185 -0.01533 0.00250 A2 0.02176 -0.01576 -0.00591 0.00912 -0.00341 A3 -0.03162 0.00401 0.01028 -0.00009 0.00020 A4 -0.01156 0.00991 -0.00102 0.03636 -0.01612 A5 -0.00605 0.00366 0.00066 -0.02692 0.00928 A6 0.01320 -0.01741 -0.00382 0.01550 -0.00450 D1 0.00451 -0.00175 -0.00092 0.00503 -0.00106 D2 0.00184 -0.00094 0.00004 -0.00154 0.00115 D3 0.00038 0.00037 -0.00036 0.00378 -0.00153 D4 -0.00230 0.00118 0.00060 -0.00279 0.00068 A1 A2 A3 A4 A5 A1 0.16404 A2 -0.00989 0.16538 A3 0.03783 0.00831 0.13434 A4 -0.00733 0.00109 -0.00660 0.16358 A5 -0.00979 -0.00000 -0.00297 0.03814 0.13791 A6 0.00079 0.00728 -0.00057 -0.01156 0.01008 D1 0.01348 -0.00257 -0.01001 0.01360 -0.01051 D2 0.01142 -0.00258 -0.01140 -0.00730 0.00767 D3 -0.00789 0.00142 0.00734 0.01076 -0.01226 D4 -0.00995 0.00141 0.00594 -0.01013 0.00591 A6 D1 D2 D3 D4 A6 0.16798 D1 -0.00280 0.02482 D2 0.00141 -0.00247 0.03430 D3 -0.00282 -0.00060 -0.03104 0.03557 D4 0.00138 -0.02356 0.00140 0.00079 0.03008 ITU= 0 Eigenvalues --- 0.02179 0.05283 0.10612 0.11205 0.16555 Eigenvalues --- 0.18118 0.22714 0.30909 0.32918 0.92692 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.40384050D-04 EMin= 2.17920140D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01729617 RMS(Int)= 0.00031160 Iteration 2 RMS(Cart)= 0.00025992 RMS(Int)= 0.00009229 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009229 Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27185 -0.00019 0.00000 0.00003 0.00003 2.27188 R2 2.88243 0.00005 0.00000 0.00007 0.00007 2.88250 R3 2.09153 0.00006 0.00000 -0.00006 -0.00006 2.09148 R4 2.27186 -0.00019 0.00000 0.00002 0.00002 2.27187 R5 2.09153 0.00006 0.00000 -0.00005 -0.00005 2.09148 A1 2.11017 -0.00059 0.00000 -0.00144 -0.00158 2.10858 A2 2.15247 0.00032 0.00000 0.00111 0.00096 2.15343 A3 2.01325 0.00075 0.00000 0.00390 0.00375 2.01700 A4 2.11016 -0.00059 0.00000 -0.00143 -0.00158 2.10859 A5 2.01326 0.00075 0.00000 0.00388 0.00374 2.01700 A6 2.15246 0.00032 0.00000 0.00112 0.00097 2.15343 D1 -2.63894 -0.00508 0.00000 0.00000 0.00000 -2.63894 D2 0.37727 -0.00098 0.00000 0.03061 0.03061 0.40789 D3 0.37728 -0.00098 0.00000 0.03062 0.03062 0.40790 D4 -2.88970 0.00313 0.00000 0.06123 0.06124 -2.82846 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.033938 0.001800 NO RMS Displacement 0.017287 0.001200 NO Predicted change in Energy=-7.055064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.674629 -0.937839 1.041987 2 6 0 0.022047 0.033893 1.167394 3 6 0 1.321709 -0.033890 1.963003 4 8 0 1.750257 0.937840 2.526412 5 1 0 -0.266243 1.040329 0.808372 6 1 0 1.772555 -1.040332 2.056474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202226 0.000000 3 C 2.377133 1.525356 0.000000 4 O 3.406136 2.377133 1.202224 0.000000 5 H 2.033348 1.106762 2.238015 2.651121 0.000000 6 H 2.651113 2.238013 1.106763 2.033348 3.169165 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 50.9540378 4.8570000 4.5201440 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1583272491 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.19D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.007947 0.003104 0.012992 Rot= 1.000000 -0.000309 -0.000000 0.000503 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.898446547 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001133815 -0.000571621 -0.001948012 2 6 -0.001129127 0.000999292 0.001975988 3 6 -0.001248637 -0.001002529 0.001903587 4 8 0.001221166 0.000574300 -0.001894809 5 1 0.000016572 -0.000003489 -0.000014982 6 1 0.000006212 0.000004047 -0.000021771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975988 RMS 0.001134933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003408997 RMS 0.001017452 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 59 out of 101 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= -7.13D-05 DEPred=-7.06D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-02 DXNew= 7.0376D-01 2.2570D-01 Trust test= 1.01D+00 RLast= 7.52D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95398 R2 0.03157 0.21896 R3 0.02814 0.00835 0.31492 R4 -0.04809 0.05678 0.00760 0.98044 R5 0.01800 0.00284 -0.00895 0.01153 0.32131 A1 0.03281 0.00254 -0.01188 -0.01520 0.00247 A2 0.02173 -0.01575 -0.00590 0.00909 -0.00341 A3 -0.03168 0.00404 0.01029 -0.00017 0.00021 A4 -0.01145 0.00987 -0.00105 0.03648 -0.01615 A5 -0.00611 0.00369 0.00067 -0.02700 0.00930 A6 0.01318 -0.01740 -0.00382 0.01547 -0.00449 D1 0.00463 -0.00181 -0.00094 0.00519 -0.00109 D2 0.00185 -0.00094 0.00004 -0.00153 0.00115 D3 0.00039 0.00037 -0.00037 0.00379 -0.00154 D4 -0.00238 0.00124 0.00062 -0.00292 0.00070 A1 A2 A3 A4 A5 A1 0.16454 A2 -0.01003 0.16541 A3 0.03746 0.00839 0.13456 A4 -0.00682 0.00095 -0.00697 0.16409 A5 -0.01015 0.00008 -0.00276 0.03777 0.13812 A6 0.00066 0.00730 -0.00049 -0.01170 0.01015 D1 0.01422 -0.00271 -0.01039 0.01435 -0.01087 D2 0.01143 -0.00260 -0.01145 -0.00729 0.00762 D3 -0.00789 0.00140 0.00729 0.01077 -0.01231 D4 -0.01067 0.00151 0.00624 -0.01086 0.00618 A6 D1 D2 D3 D4 A6 0.16801 D1 -0.00293 0.02539 D2 0.00139 -0.00233 0.03427 D3 -0.00284 -0.00046 -0.03108 0.03554 D4 0.00147 -0.02385 0.00119 0.00059 0.02996 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02121 0.05256 0.10721 0.11196 0.16607 Eigenvalues --- 0.18116 0.22719 0.30911 0.32918 0.92698 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.12021319D-08 EMin= 2.12120960D-02 Quartic linear search produced a step of 0.01683. Iteration 1 RMS(Cart)= 0.00050546 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000161 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27188 0.00001 0.00000 -0.00001 -0.00001 2.27187 R2 2.88250 -0.00001 0.00000 -0.00005 -0.00005 2.88245 R3 2.09148 -0.00000 -0.00000 0.00002 0.00002 2.09150 R4 2.27187 0.00001 0.00000 0.00000 0.00000 2.27187 R5 2.09148 -0.00000 -0.00000 0.00002 0.00002 2.09149 A1 2.10858 0.00011 -0.00003 0.00045 0.00042 2.10901 A2 2.15343 0.00005 0.00002 -0.00005 -0.00003 2.15340 A3 2.01700 0.00004 0.00006 -0.00038 -0.00032 2.01668 A4 2.10859 0.00011 -0.00003 0.00045 0.00042 2.10900 A5 2.01700 0.00004 0.00006 -0.00037 -0.00031 2.01669 A6 2.15343 0.00005 0.00002 -0.00006 -0.00004 2.15339 D1 -2.63894 -0.00341 0.00000 0.00000 0.00000 -2.63894 D2 0.40789 -0.00112 0.00052 0.00028 0.00080 0.40869 D3 0.40790 -0.00112 0.00052 0.00027 0.00079 0.40869 D4 -2.82846 0.00116 0.00103 0.00056 0.00159 -2.82687 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000957 0.001800 YES RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-5.587509D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2022 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1068 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2022 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1068 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.8129 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.3825 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 115.5658 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.8131 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.5655 -DE/DX = 0.0 ! ! A6 A(4,3,6) 123.3826 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -151.2001 -DE/DX = -0.0034 ! ! D2 D(1,2,3,6) 23.3702 -DE/DX = -0.0011 ! ! D3 D(5,2,3,4) 23.3709 -DE/DX = -0.0011 ! ! D4 D(5,2,3,6) -162.0589 -DE/DX = 0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01216627 RMS(Int)= 0.00814177 Iteration 2 RMS(Cart)= 0.00017829 RMS(Int)= 0.00813964 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00813964 Iteration 1 RMS(Cart)= 0.00307198 RMS(Int)= 0.00205368 Iteration 2 RMS(Cart)= 0.00077588 RMS(Int)= 0.00223920 Iteration 3 RMS(Cart)= 0.00019601 RMS(Int)= 0.00233815 Iteration 4 RMS(Cart)= 0.00004952 RMS(Int)= 0.00236589 Iteration 5 RMS(Cart)= 0.00001251 RMS(Int)= 0.00237306 Iteration 6 RMS(Cart)= 0.00000316 RMS(Int)= 0.00237488 Iteration 7 RMS(Cart)= 0.00000080 RMS(Int)= 0.00237535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.680796 -0.933401 1.059153 2 6 0 0.029097 0.032050 1.155748 3 6 0 1.328871 -0.032053 1.951426 4 8 0 1.737771 0.933405 2.539708 5 1 0 -0.264548 1.039670 0.804432 6 1 0 1.775301 -1.039671 2.053175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202238 0.000000 3 C 2.376414 1.525328 0.000000 4 O 3.395066 2.376416 1.202241 0.000000 5 H 2.032524 1.106774 2.236777 2.651746 0.000000 6 H 2.651751 2.236781 1.106773 2.032523 3.169228 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 49.9753154 4.8713106 4.5446311 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1993655229 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.21D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003747 0.001151 0.006117 Rot= 1.000000 -0.000114 0.000000 0.000188 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.898071069 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002098765 -0.001029627 -0.002592796 2 6 -0.002478460 0.003099099 0.003715096 3 6 -0.002179715 -0.003095310 0.003899649 4 8 0.001353213 0.001026181 -0.003050980 5 1 0.000395458 -0.000196649 -0.001112460 6 1 0.000810739 0.000196306 -0.000858509 ------------------------------------------------------------------- Cartesian Forces: Max 0.003899649 RMS 0.002190056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005572132 RMS 0.001771777 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95398 R2 0.03157 0.21896 R3 0.02814 0.00835 0.31492 R4 -0.04809 0.05678 0.00760 0.98044 R5 0.01800 0.00284 -0.00895 0.01153 0.32131 A1 0.03281 0.00254 -0.01188 -0.01520 0.00247 A2 0.02173 -0.01575 -0.00590 0.00909 -0.00341 A3 -0.03168 0.00404 0.01029 -0.00017 0.00021 A4 -0.01145 0.00987 -0.00105 0.03648 -0.01615 A5 -0.00611 0.00369 0.00067 -0.02700 0.00930 A6 0.01318 -0.01740 -0.00382 0.01547 -0.00449 D1 0.00463 -0.00181 -0.00094 0.00519 -0.00109 D2 0.00185 -0.00094 0.00004 -0.00153 0.00115 D3 0.00039 0.00037 -0.00037 0.00379 -0.00154 D4 -0.00238 0.00124 0.00062 -0.00292 0.00070 A1 A2 A3 A4 A5 A1 0.16454 A2 -0.01003 0.16541 A3 0.03746 0.00839 0.13456 A4 -0.00682 0.00095 -0.00697 0.16409 A5 -0.01015 0.00008 -0.00276 0.03777 0.13812 A6 0.00066 0.00730 -0.00049 -0.01170 0.01015 D1 0.01422 -0.00271 -0.01039 0.01435 -0.01087 D2 0.01143 -0.00260 -0.01145 -0.00729 0.00762 D3 -0.00789 0.00140 0.00729 0.01077 -0.01231 D4 -0.01067 0.00151 0.00624 -0.01086 0.00618 A6 D1 D2 D3 D4 A6 0.16801 D1 -0.00293 0.02539 D2 0.00139 -0.00233 0.03427 D3 -0.00284 -0.00046 -0.03108 0.03554 D4 0.00147 -0.02385 0.00119 0.00059 0.02996 ITU= 0 Eigenvalues --- 0.02128 0.05294 0.10721 0.11211 0.16608 Eigenvalues --- 0.18119 0.22719 0.30911 0.32918 0.92698 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.45154565D-04 EMin= 2.12844723D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01760609 RMS(Int)= 0.00032219 Iteration 2 RMS(Cart)= 0.00026800 RMS(Int)= 0.00009597 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009597 Iteration 1 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27190 -0.00020 0.00000 0.00003 0.00003 2.27193 R2 2.88245 0.00006 0.00000 0.00011 0.00011 2.88256 R3 2.09150 0.00007 0.00000 -0.00005 -0.00005 2.09145 R4 2.27191 -0.00021 0.00000 0.00002 0.00002 2.27192 R5 2.09150 0.00007 0.00000 -0.00005 -0.00005 2.09145 A1 2.10752 -0.00063 0.00000 -0.00149 -0.00164 2.10588 A2 2.15189 0.00036 0.00000 0.00119 0.00103 2.15292 A3 2.01521 0.00083 0.00000 0.00425 0.00410 2.01931 A4 2.10752 -0.00063 0.00000 -0.00149 -0.00164 2.10588 A5 2.01521 0.00083 0.00000 0.00424 0.00409 2.01930 A6 2.15188 0.00036 0.00000 0.00119 0.00104 2.15292 D1 -2.57611 -0.00557 0.00000 0.00000 0.00000 -2.57611 D2 0.42969 -0.00113 0.00000 0.03118 0.03119 0.46087 D3 0.42969 -0.00113 0.00000 0.03119 0.03120 0.46089 D4 -2.84770 0.00330 0.00000 0.06237 0.06238 -2.78532 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.034480 0.001800 NO RMS Displacement 0.017596 0.001200 NO Predicted change in Energy=-7.294945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.686896 -0.930719 1.067523 2 6 0 0.023905 0.034059 1.164343 3 6 0 1.323581 -0.034056 1.959960 4 8 0 1.733095 0.930719 2.548952 5 1 0 -0.255346 1.036010 0.786186 6 1 0 1.787356 -1.036014 2.036678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202252 0.000000 3 C 2.375387 1.525387 0.000000 4 O 3.393514 2.375389 1.202250 0.000000 5 H 2.033079 1.106747 2.239598 2.659385 0.000000 6 H 2.659373 2.239594 1.106748 2.033079 3.166961 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 49.8091973 4.8732842 4.5483285 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.1986656879 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.23D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.008052 0.003600 0.013164 Rot= 1.000000 -0.000358 -0.000000 0.000583 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.898144854 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001266758 -0.000723633 -0.002172075 2 6 -0.001256893 0.001278362 0.002205379 3 6 -0.001394682 -0.001281495 0.002121753 4 8 0.001360093 0.000726188 -0.002114994 5 1 0.000016596 -0.000003960 -0.000017157 6 1 0.000008128 0.000004537 -0.000022906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002205379 RMS 0.001288080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003840103 RMS 0.001146256 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 60 out of 101 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= -7.38D-05 DEPred=-7.29D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.67D-02 DXNew= 7.0376D-01 2.3002D-01 Trust test= 1.01D+00 RLast= 7.67D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95399 R2 0.03156 0.21897 R3 0.02813 0.00836 0.31492 R4 -0.04807 0.05677 0.00759 0.98047 R5 0.01799 0.00284 -0.00895 0.01153 0.32131 A1 0.03290 0.00250 -0.01190 -0.01509 0.00244 A2 0.02171 -0.01574 -0.00590 0.00906 -0.00340 A3 -0.03174 0.00407 0.01031 -0.00024 0.00023 A4 -0.01136 0.00983 -0.00108 0.03660 -0.01618 A5 -0.00617 0.00372 0.00068 -0.02708 0.00931 A6 0.01316 -0.01738 -0.00381 0.01544 -0.00449 D1 0.00473 -0.00188 -0.00096 0.00533 -0.00112 D2 0.00187 -0.00094 0.00003 -0.00151 0.00114 D3 0.00040 0.00037 -0.00037 0.00381 -0.00154 D4 -0.00245 0.00131 0.00062 -0.00303 0.00072 A1 A2 A3 A4 A5 A1 0.16502 A2 -0.01015 0.16544 A3 0.03711 0.00846 0.13477 A4 -0.00634 0.00082 -0.00733 0.16458 A5 -0.01050 0.00015 -0.00255 0.03742 0.13832 A6 0.00053 0.00733 -0.00042 -0.01183 0.01022 D1 0.01492 -0.00284 -0.01078 0.01506 -0.01125 D2 0.01147 -0.00263 -0.01152 -0.00725 0.00755 D3 -0.00785 0.00138 0.00723 0.01080 -0.01237 D4 -0.01130 0.00159 0.00649 -0.01151 0.00643 A6 D1 D2 D3 D4 A6 0.16803 D1 -0.00306 0.02606 D2 0.00136 -0.00216 0.03424 D3 -0.00287 -0.00030 -0.03111 0.03550 D4 0.00155 -0.02420 0.00097 0.00037 0.02987 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.05264 0.10822 0.11202 0.16658 Eigenvalues --- 0.18117 0.22723 0.30913 0.32918 0.92703 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.42136381D-08 EMin= 2.06991277D-02 Quartic linear search produced a step of 0.01856. Iteration 1 RMS(Cart)= 0.00053725 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000185 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27193 0.00001 0.00000 -0.00001 -0.00001 2.27192 R2 2.88256 -0.00001 0.00000 -0.00006 -0.00005 2.88251 R3 2.09145 -0.00000 -0.00000 0.00002 0.00002 2.09147 R4 2.27192 0.00001 0.00000 -0.00000 0.00000 2.27192 R5 2.09145 -0.00000 -0.00000 0.00002 0.00002 2.09147 A1 2.10588 0.00012 -0.00003 0.00043 0.00040 2.10627 A2 2.15292 0.00007 0.00002 -0.00004 -0.00003 2.15289 A3 2.01931 0.00006 0.00008 -0.00036 -0.00029 2.01902 A4 2.10588 0.00012 -0.00003 0.00043 0.00039 2.10628 A5 2.01930 0.00006 0.00008 -0.00035 -0.00028 2.01902 A6 2.15292 0.00007 0.00002 -0.00005 -0.00003 2.15289 D1 -2.57611 -0.00384 0.00000 0.00000 0.00000 -2.57611 D2 0.46087 -0.00127 0.00058 0.00029 0.00087 0.46175 D3 0.46089 -0.00127 0.00058 0.00028 0.00086 0.46175 D4 -2.78532 0.00131 0.00116 0.00057 0.00173 -2.78359 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001019 0.001800 YES RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-5.601575D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2023 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1067 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2022 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1067 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.6579 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.3532 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 115.6978 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 120.6582 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.6974 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 123.3532 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -147.6001 -DE/DX = -0.0038 ! ! D2 D(1,2,3,6) 26.4062 -DE/DX = -0.0013 ! ! D3 D(5,2,3,4) 26.4069 -DE/DX = -0.0013 ! ! D4 D(5,2,3,6) -159.5869 -DE/DX = 0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01220070 RMS(Int)= 0.00814700 Iteration 2 RMS(Cart)= 0.00017732 RMS(Int)= 0.00814487 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00814487 Iteration 1 RMS(Cart)= 0.00308533 RMS(Int)= 0.00205803 Iteration 2 RMS(Cart)= 0.00078045 RMS(Int)= 0.00224412 Iteration 3 RMS(Cart)= 0.00019747 RMS(Int)= 0.00234354 Iteration 4 RMS(Cart)= 0.00004997 RMS(Int)= 0.00237146 Iteration 5 RMS(Cart)= 0.00001264 RMS(Int)= 0.00237869 Iteration 6 RMS(Cart)= 0.00000320 RMS(Int)= 0.00238053 Iteration 7 RMS(Cart)= 0.00000081 RMS(Int)= 0.00238100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.692666 -0.925731 1.084845 2 6 0 0.030890 0.032021 1.152788 3 6 0 1.330692 -0.032022 1.948484 4 8 0 1.720291 0.925734 2.561966 5 1 0 -0.253761 1.035269 0.782134 6 1 0 1.790250 -1.035270 2.033426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202264 0.000000 3 C 2.374566 1.525359 0.000000 4 O 3.381149 2.374570 1.202266 0.000000 5 H 2.032189 1.106760 2.238297 2.660203 0.000000 6 H 2.660202 2.238299 1.106759 2.032187 3.167151 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 48.7736283 4.8893155 4.5759165 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.2447010764 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.25D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003749 0.001347 0.006122 Rot= 1.000000 -0.000134 0.000000 0.000220 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.897730591 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002267374 -0.001237088 -0.002820531 2 6 -0.002635966 0.003584691 0.003958497 3 6 -0.002324901 -0.003581150 0.004150341 4 8 0.001479365 0.001233862 -0.003304416 5 1 0.000378850 -0.000226217 -0.001131485 6 1 0.000835278 0.000225903 -0.000852406 ------------------------------------------------------------------- Cartesian Forces: Max 0.004150341 RMS 0.002393629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006065044 RMS 0.001918646 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95399 R2 0.03156 0.21897 R3 0.02813 0.00836 0.31492 R4 -0.04807 0.05677 0.00759 0.98047 R5 0.01799 0.00284 -0.00895 0.01153 0.32131 A1 0.03290 0.00250 -0.01190 -0.01509 0.00244 A2 0.02171 -0.01574 -0.00590 0.00906 -0.00340 A3 -0.03174 0.00407 0.01031 -0.00024 0.00023 A4 -0.01136 0.00983 -0.00108 0.03660 -0.01618 A5 -0.00617 0.00372 0.00068 -0.02708 0.00931 A6 0.01316 -0.01738 -0.00381 0.01544 -0.00449 D1 0.00473 -0.00188 -0.00096 0.00533 -0.00112 D2 0.00187 -0.00094 0.00003 -0.00151 0.00114 D3 0.00040 0.00037 -0.00037 0.00381 -0.00154 D4 -0.00245 0.00131 0.00062 -0.00303 0.00072 A1 A2 A3 A4 A5 A1 0.16502 A2 -0.01015 0.16544 A3 0.03711 0.00846 0.13477 A4 -0.00634 0.00082 -0.00733 0.16458 A5 -0.01050 0.00015 -0.00255 0.03742 0.13832 A6 0.00053 0.00733 -0.00042 -0.01183 0.01022 D1 0.01492 -0.00284 -0.01078 0.01506 -0.01125 D2 0.01147 -0.00263 -0.01152 -0.00725 0.00755 D3 -0.00785 0.00138 0.00723 0.01080 -0.01237 D4 -0.01130 0.00159 0.00649 -0.01151 0.00643 A6 D1 D2 D3 D4 A6 0.16803 D1 -0.00306 0.02606 D2 0.00136 -0.00216 0.03424 D3 -0.00287 -0.00030 -0.03111 0.03550 D4 0.00155 -0.02420 0.00097 0.00037 0.02987 ITU= 0 Eigenvalues --- 0.02078 0.05305 0.10821 0.11218 0.16660 Eigenvalues --- 0.18120 0.22722 0.30913 0.32918 0.92703 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.50583482D-04 EMin= 2.07779770D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01797642 RMS(Int)= 0.00033517 Iteration 2 RMS(Cart)= 0.00027796 RMS(Int)= 0.00010047 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010047 Iteration 1 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27195 -0.00022 0.00000 0.00002 0.00002 2.27197 R2 2.88251 0.00008 0.00000 0.00016 0.00016 2.88267 R3 2.09147 0.00008 0.00000 -0.00004 -0.00004 2.09143 R4 2.27195 -0.00022 0.00000 0.00002 0.00002 2.27197 R5 2.09147 0.00008 0.00000 -0.00004 -0.00004 2.09143 A1 2.10466 -0.00067 0.00000 -0.00150 -0.00166 2.10300 A2 2.15125 0.00040 0.00000 0.00125 0.00109 2.15234 A3 2.01742 0.00091 0.00000 0.00458 0.00442 2.02184 A4 2.10467 -0.00067 0.00000 -0.00150 -0.00166 2.10301 A5 2.01742 0.00091 0.00000 0.00456 0.00441 2.02183 A6 2.15125 0.00040 0.00000 0.00126 0.00110 2.15234 D1 -2.51328 -0.00607 0.00000 0.00000 -0.00000 -2.51328 D2 0.48276 -0.00129 0.00000 0.03187 0.03187 0.51463 D3 0.48276 -0.00129 0.00000 0.03188 0.03189 0.51464 D4 -2.80439 0.00348 0.00000 0.06375 0.06376 -2.74064 Item Value Threshold Converged? Maximum Force 0.001473 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.035091 0.001800 NO RMS Displacement 0.017966 0.001200 NO Predicted change in Energy=-7.568162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.699035 -0.922685 1.093251 2 6 0 0.025622 0.034229 1.161499 3 6 0 1.325333 -0.034224 1.957138 4 8 0 1.715706 0.922684 2.571466 5 1 0 -0.244493 1.031001 0.763564 6 1 0 1.802564 -1.031005 2.016723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202277 0.000000 3 C 2.373548 1.525443 0.000000 4 O 3.379568 2.373551 1.202275 0.000000 5 H 2.032779 1.106738 2.241356 2.668825 0.000000 6 H 2.668807 2.241351 1.106739 2.032778 3.164288 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 48.6052967 4.8909730 4.5797740 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.2423993881 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.26D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.008176 0.004136 0.013367 Rot= 1.000000 -0.000411 -0.000000 0.000670 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.897807239 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001394090 -0.000891763 -0.002388193 2 6 -0.001378498 0.001585520 0.002426999 3 6 -0.001536606 -0.001588582 0.002330942 4 8 0.001494447 0.000894133 -0.002326507 5 1 0.000016393 -0.000004492 -0.000019335 6 1 0.000010174 0.000005183 -0.000023906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002426999 RMS 0.001443598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004269245 RMS 0.001274539 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 61 out of 101 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= -7.66D-05 DEPred=-7.57D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.84D-02 DXNew= 7.0376D-01 2.3516D-01 Trust test= 1.01D+00 RLast= 7.84D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95400 R2 0.03156 0.21897 R3 0.02813 0.00836 0.31492 R4 -0.04805 0.05676 0.00759 0.98049 R5 0.01799 0.00284 -0.00895 0.01152 0.32131 A1 0.03299 0.00245 -0.01193 -0.01499 0.00241 A2 0.02170 -0.01573 -0.00590 0.00904 -0.00340 A3 -0.03178 0.00411 0.01032 -0.00031 0.00024 A4 -0.01127 0.00978 -0.00110 0.03670 -0.01621 A5 -0.00621 0.00376 0.00069 -0.02714 0.00932 A6 0.01314 -0.01737 -0.00381 0.01542 -0.00448 D1 0.00482 -0.00196 -0.00098 0.00546 -0.00114 D2 0.00190 -0.00094 0.00002 -0.00149 0.00113 D3 0.00043 0.00036 -0.00038 0.00383 -0.00155 D4 -0.00250 0.00137 0.00062 -0.00312 0.00072 A1 A2 A3 A4 A5 A1 0.16545 A2 -0.01027 0.16546 A3 0.03679 0.00853 0.13496 A4 -0.00590 0.00071 -0.00765 0.16502 A5 -0.01081 0.00022 -0.00236 0.03710 0.13850 A6 0.00042 0.00735 -0.00035 -0.01194 0.01029 D1 0.01559 -0.00298 -0.01117 0.01575 -0.01163 D2 0.01153 -0.00266 -0.01160 -0.00719 0.00747 D3 -0.00779 0.00135 0.00715 0.01086 -0.01246 D4 -0.01186 0.00167 0.00672 -0.01208 0.00664 A6 D1 D2 D3 D4 A6 0.16805 D1 -0.00319 0.02686 D2 0.00133 -0.00197 0.03421 D3 -0.00290 -0.00012 -0.03114 0.03547 D4 0.00163 -0.02462 0.00072 0.00013 0.02979 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02020 0.05272 0.10910 0.11208 0.16707 Eigenvalues --- 0.18118 0.22726 0.30915 0.32918 0.92707 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.67055775D-08 EMin= 2.01961859D-02 Quartic linear search produced a step of 0.02029. Iteration 1 RMS(Cart)= 0.00056846 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000212 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27197 0.00001 0.00000 -0.00001 -0.00001 2.27196 R2 2.88267 -0.00001 0.00000 -0.00006 -0.00005 2.88262 R3 2.09143 -0.00000 -0.00000 0.00002 0.00002 2.09145 R4 2.27197 0.00001 0.00000 -0.00000 -0.00000 2.27197 R5 2.09143 -0.00000 -0.00000 0.00002 0.00002 2.09145 A1 2.10300 0.00013 -0.00003 0.00041 0.00037 2.10337 A2 2.15234 0.00009 0.00002 -0.00004 -0.00002 2.15233 A3 2.02184 0.00008 0.00009 -0.00034 -0.00025 2.02158 A4 2.10301 0.00013 -0.00003 0.00041 0.00037 2.10338 A5 2.02183 0.00008 0.00009 -0.00033 -0.00024 2.02158 A6 2.15234 0.00009 0.00002 -0.00004 -0.00002 2.15232 D1 -2.51328 -0.00427 -0.00000 0.00000 0.00000 -2.51327 D2 0.51463 -0.00141 0.00065 0.00029 0.00094 0.51557 D3 0.51464 -0.00141 0.00065 0.00028 0.00093 0.51557 D4 -2.74064 0.00145 0.00129 0.00057 0.00187 -2.73877 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001076 0.001800 YES RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-5.645114D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2023 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5254 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1067 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2023 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1067 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.4933 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.3202 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 115.8426 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 120.4937 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.8421 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 123.3202 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -144.0001 -DE/DX = -0.0043 ! ! D2 D(1,2,3,6) 29.4861 -DE/DX = -0.0014 ! ! D3 D(5,2,3,4) 29.487 -DE/DX = -0.0014 ! ! D4 D(5,2,3,6) -157.0268 -DE/DX = 0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01223690 RMS(Int)= 0.00815220 Iteration 2 RMS(Cart)= 0.00017625 RMS(Int)= 0.00815009 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00815009 Iteration 1 RMS(Cart)= 0.00309903 RMS(Int)= 0.00206233 Iteration 2 RMS(Cart)= 0.00078510 RMS(Int)= 0.00224900 Iteration 3 RMS(Cart)= 0.00019895 RMS(Int)= 0.00234888 Iteration 4 RMS(Cart)= 0.00005042 RMS(Int)= 0.00237698 Iteration 5 RMS(Cart)= 0.00001278 RMS(Int)= 0.00238426 Iteration 6 RMS(Cart)= 0.00000324 RMS(Int)= 0.00238612 Iteration 7 RMS(Cart)= 0.00000082 RMS(Int)= 0.00238659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.704411 -0.917144 1.110709 2 6 0 0.032535 0.031993 1.150044 3 6 0 1.332387 -0.031993 1.945771 4 8 0 1.702601 0.917146 2.584192 5 1 0 -0.243031 1.030170 0.759399 6 1 0 1.805614 -1.030171 2.013528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202289 0.000000 3 C 2.372628 1.525415 0.000000 4 O 3.365929 2.372635 1.202291 0.000000 5 H 2.031828 1.106751 2.240002 2.669856 0.000000 6 H 2.669846 2.240001 1.106749 2.031825 3.164615 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 47.5276587 4.9086832 4.6104942 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.2933679487 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.28D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003748 0.001559 0.006121 Rot= 1.000000 -0.000155 0.000000 0.000254 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.897354122 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002425302 -0.001461352 -0.003043800 2 6 -0.002786678 0.004091551 0.004195749 3 6 -0.002467771 -0.004088375 0.004392144 4 8 0.001606402 0.001458488 -0.003546205 5 1 0.000362995 -0.000257597 -0.001150741 6 1 0.000859750 0.000257285 -0.000847148 ------------------------------------------------------------------- Cartesian Forces: Max 0.004392144 RMS 0.002601467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006561026 RMS 0.002066298 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95400 R2 0.03156 0.21897 R3 0.02813 0.00836 0.31492 R4 -0.04805 0.05676 0.00759 0.98049 R5 0.01799 0.00284 -0.00895 0.01152 0.32131 A1 0.03299 0.00245 -0.01193 -0.01499 0.00241 A2 0.02170 -0.01573 -0.00590 0.00904 -0.00340 A3 -0.03178 0.00411 0.01032 -0.00031 0.00024 A4 -0.01127 0.00978 -0.00110 0.03670 -0.01621 A5 -0.00621 0.00376 0.00069 -0.02714 0.00932 A6 0.01314 -0.01737 -0.00381 0.01542 -0.00448 D1 0.00482 -0.00196 -0.00098 0.00546 -0.00114 D2 0.00190 -0.00094 0.00002 -0.00149 0.00113 D3 0.00043 0.00036 -0.00038 0.00383 -0.00155 D4 -0.00250 0.00137 0.00062 -0.00312 0.00072 A1 A2 A3 A4 A5 A1 0.16545 A2 -0.01027 0.16546 A3 0.03679 0.00853 0.13496 A4 -0.00590 0.00071 -0.00765 0.16502 A5 -0.01081 0.00022 -0.00236 0.03710 0.13850 A6 0.00042 0.00735 -0.00035 -0.01194 0.01029 D1 0.01559 -0.00298 -0.01117 0.01575 -0.01163 D2 0.01153 -0.00266 -0.01160 -0.00719 0.00747 D3 -0.00779 0.00135 0.00715 0.01086 -0.01246 D4 -0.01186 0.00167 0.00672 -0.01208 0.00664 A6 D1 D2 D3 D4 A6 0.16805 D1 -0.00319 0.02686 D2 0.00133 -0.00197 0.03421 D3 -0.00290 -0.00012 -0.03114 0.03547 D4 0.00163 -0.02462 0.00072 0.00013 0.02979 ITU= 0 Eigenvalues --- 0.02028 0.05315 0.10909 0.11225 0.16709 Eigenvalues --- 0.18122 0.22725 0.30915 0.32918 0.92707 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.56699785D-04 EMin= 2.02812094D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01841379 RMS(Int)= 0.00035091 Iteration 2 RMS(Cart)= 0.00029009 RMS(Int)= 0.00010592 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010592 Iteration 1 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27200 -0.00023 0.00000 0.00002 0.00002 2.27202 R2 2.88262 0.00010 0.00000 0.00022 0.00022 2.88284 R3 2.09146 0.00008 0.00000 -0.00003 -0.00003 2.09143 R4 2.27200 -0.00024 0.00000 0.00001 0.00001 2.27201 R5 2.09145 0.00008 0.00000 -0.00002 -0.00002 2.09143 A1 2.10165 -0.00069 0.00000 -0.00146 -0.00163 2.10002 A2 2.15057 0.00043 0.00000 0.00131 0.00114 2.15170 A3 2.01986 0.00099 0.00000 0.00487 0.00470 2.02456 A4 2.10165 -0.00069 0.00000 -0.00146 -0.00162 2.10003 A5 2.01986 0.00099 0.00000 0.00486 0.00469 2.02455 A6 2.15056 0.00043 0.00000 0.00131 0.00114 2.15170 D1 -2.45044 -0.00656 0.00000 0.00000 -0.00000 -2.45044 D2 0.53659 -0.00145 0.00000 0.03268 0.03269 0.56928 D3 0.53659 -0.00145 0.00000 0.03269 0.03270 0.56930 D4 -2.75956 0.00365 0.00000 0.06538 0.06539 -2.69417 Item Value Threshold Converged? Maximum Force 0.001488 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.035773 0.001800 NO RMS Displacement 0.018403 0.001200 NO Predicted change in Energy=-7.876276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.711097 -0.913710 1.119148 2 6 0 0.027171 0.034396 1.158898 3 6 0 1.326945 -0.034390 1.954575 4 8 0 1.698131 0.913709 2.593989 5 1 0 -0.233654 1.025231 0.740468 6 1 0 1.818200 -1.025235 1.996564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202300 0.000000 3 C 2.371657 1.525532 0.000000 4 O 3.364371 2.371663 1.202298 0.000000 5 H 2.032448 1.106737 2.243284 2.679508 0.000000 6 H 2.679485 2.243276 1.106738 2.032446 3.161059 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 47.3608471 4.9098393 4.6144102 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.2889473091 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.30D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.008321 0.004722 0.013605 Rot= 1.000000 -0.000470 -0.000000 0.000765 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.897433986 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001514082 -0.001074751 -0.002594213 2 6 -0.001492425 0.001917574 0.002638641 3 6 -0.001673103 -0.001920489 0.002528836 4 8 0.001623097 0.001076822 -0.002526967 5 1 0.000016097 -0.000005099 -0.000021486 6 1 0.000012252 0.000005944 -0.000024811 ------------------------------------------------------------------- Cartesian Forces: Max 0.002638641 RMS 0.001600486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004693373 RMS 0.001401380 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 62 out of 101 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= -7.99D-05 DEPred=-7.88D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.04D-02 DXNew= 7.0376D-01 2.4123D-01 Trust test= 1.01D+00 RLast= 8.04D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95401 R2 0.03155 0.21898 R3 0.02813 0.00836 0.31492 R4 -0.04804 0.05674 0.00759 0.98051 R5 0.01799 0.00285 -0.00895 0.01152 0.32131 A1 0.03305 0.00240 -0.01194 -0.01491 0.00240 A2 0.02168 -0.01571 -0.00590 0.00902 -0.00340 A3 -0.03182 0.00415 0.01032 -0.00036 0.00025 A4 -0.01120 0.00973 -0.00112 0.03678 -0.01622 A5 -0.00625 0.00380 0.00069 -0.02719 0.00933 A6 0.01313 -0.01736 -0.00381 0.01540 -0.00448 D1 0.00491 -0.00204 -0.00099 0.00558 -0.00116 D2 0.00193 -0.00095 0.00001 -0.00146 0.00112 D3 0.00046 0.00035 -0.00039 0.00386 -0.00156 D4 -0.00253 0.00144 0.00060 -0.00319 0.00071 A1 A2 A3 A4 A5 A1 0.16584 A2 -0.01037 0.16549 A3 0.03650 0.00859 0.13514 A4 -0.00552 0.00060 -0.00795 0.16541 A5 -0.01110 0.00028 -0.00219 0.03681 0.13867 A6 0.00031 0.00738 -0.00029 -0.01205 0.01035 D1 0.01623 -0.00313 -0.01157 0.01639 -0.01203 D2 0.01161 -0.00270 -0.01171 -0.00711 0.00736 D3 -0.00772 0.00131 0.00704 0.01094 -0.01256 D4 -0.01233 0.00174 0.00691 -0.01257 0.00683 A6 D1 D2 D3 D4 A6 0.16808 D1 -0.00334 0.02777 D2 0.00129 -0.00176 0.03418 D3 -0.00293 0.00009 -0.03116 0.03545 D4 0.00170 -0.02511 0.00044 -0.00014 0.02974 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01971 0.05280 0.10984 0.11217 0.16753 Eigenvalues --- 0.18118 0.22729 0.30916 0.32918 0.92710 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.01607674D-08 EMin= 1.97065985D-02 Quartic linear search produced a step of 0.02197. Iteration 1 RMS(Cart)= 0.00060144 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27202 0.00000 0.00000 -0.00001 -0.00001 2.27201 R2 2.88284 -0.00001 0.00000 -0.00006 -0.00005 2.88278 R3 2.09143 -0.00000 -0.00000 0.00002 0.00002 2.09145 R4 2.27201 0.00001 0.00000 -0.00000 -0.00000 2.27201 R5 2.09143 -0.00000 -0.00000 0.00002 0.00002 2.09145 A1 2.10002 0.00014 -0.00004 0.00039 0.00035 2.10037 A2 2.15170 0.00011 0.00002 -0.00003 -0.00001 2.15169 A3 2.02456 0.00010 0.00010 -0.00032 -0.00022 2.02434 A4 2.10003 0.00014 -0.00004 0.00039 0.00035 2.10038 A5 2.02455 0.00010 0.00010 -0.00031 -0.00021 2.02434 A6 2.15170 0.00011 0.00003 -0.00004 -0.00002 2.15168 D1 -2.45044 -0.00469 -0.00000 0.00000 0.00000 -2.45044 D2 0.56928 -0.00155 0.00072 0.00029 0.00101 0.57029 D3 0.56930 -0.00155 0.00072 0.00028 0.00100 0.57029 D4 -2.69417 0.00159 0.00144 0.00057 0.00200 -2.69216 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001132 0.001800 YES RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-5.789471D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2023 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5255 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1067 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2023 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1067 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.3223 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 123.2835 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 115.999 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 120.3229 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.9984 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 123.2835 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -140.4001 -DE/DX = -0.0047 ! ! D2 D(1,2,3,6) 32.6172 -DE/DX = -0.0016 ! ! D3 D(5,2,3,4) 32.6182 -DE/DX = -0.0016 ! ! D4 D(5,2,3,6) -154.3645 -DE/DX = 0.0016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01227397 RMS(Int)= 0.00815721 Iteration 2 RMS(Cart)= 0.00017507 RMS(Int)= 0.00815510 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00815510 Iteration 1 RMS(Cart)= 0.00311272 RMS(Int)= 0.00206645 Iteration 2 RMS(Cart)= 0.00078969 RMS(Int)= 0.00225366 Iteration 3 RMS(Cart)= 0.00020041 RMS(Int)= 0.00235399 Iteration 4 RMS(Cart)= 0.00005087 RMS(Int)= 0.00238226 Iteration 5 RMS(Cart)= 0.00001291 RMS(Int)= 0.00238960 Iteration 6 RMS(Cart)= 0.00000328 RMS(Int)= 0.00239148 Iteration 7 RMS(Cart)= 0.00000083 RMS(Int)= 0.00239195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.716085 -0.907616 1.136720 2 6 0 0.034006 0.031958 1.147552 3 6 0 1.333937 -0.031957 1.943328 4 8 0 1.684749 0.907617 2.606421 5 1 0 -0.232324 1.024300 0.736187 6 1 0 1.821413 -1.024302 1.993435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202312 0.000000 3 C 2.370650 1.525504 0.000000 4 O 3.349491 2.370659 1.202315 0.000000 5 H 2.031441 1.106750 2.241884 2.680776 0.000000 6 H 2.680759 2.241880 1.106748 2.031438 3.161531 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 46.2553608 4.9291601 4.6482769 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.3447219289 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.32D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003743 0.001789 0.006114 Rot= 1.000000 -0.000178 0.000000 0.000291 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.896942241 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002570532 -0.001701181 -0.003259806 2 6 -0.002928762 0.004617273 0.004423805 3 6 -0.002606283 -0.004614144 0.004622420 4 8 0.001732628 0.001698397 -0.003773697 5 1 0.000347850 -0.000291082 -0.001170114 6 1 0.000884036 0.000290737 -0.000842608 ------------------------------------------------------------------- Cartesian Forces: Max 0.004622420 RMS 0.002811909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007056202 RMS 0.002213506 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95401 R2 0.03155 0.21898 R3 0.02813 0.00836 0.31492 R4 -0.04804 0.05674 0.00759 0.98051 R5 0.01799 0.00285 -0.00895 0.01152 0.32131 A1 0.03305 0.00240 -0.01194 -0.01491 0.00240 A2 0.02168 -0.01571 -0.00590 0.00902 -0.00340 A3 -0.03182 0.00415 0.01032 -0.00036 0.00025 A4 -0.01120 0.00973 -0.00112 0.03678 -0.01622 A5 -0.00625 0.00380 0.00069 -0.02719 0.00933 A6 0.01313 -0.01736 -0.00381 0.01540 -0.00448 D1 0.00491 -0.00204 -0.00099 0.00558 -0.00116 D2 0.00193 -0.00095 0.00001 -0.00146 0.00112 D3 0.00046 0.00035 -0.00039 0.00386 -0.00156 D4 -0.00253 0.00144 0.00060 -0.00319 0.00071 A1 A2 A3 A4 A5 A1 0.16584 A2 -0.01037 0.16549 A3 0.03650 0.00859 0.13514 A4 -0.00552 0.00060 -0.00795 0.16541 A5 -0.01110 0.00028 -0.00219 0.03681 0.13867 A6 0.00031 0.00738 -0.00029 -0.01205 0.01035 D1 0.01623 -0.00313 -0.01157 0.01639 -0.01203 D2 0.01161 -0.00270 -0.01171 -0.00711 0.00736 D3 -0.00772 0.00131 0.00704 0.01094 -0.01256 D4 -0.01233 0.00174 0.00691 -0.01257 0.00683 A6 D1 D2 D3 D4 A6 0.16808 D1 -0.00334 0.02777 D2 0.00129 -0.00176 0.03418 D3 -0.00293 0.00009 -0.03116 0.03545 D4 0.00170 -0.02511 0.00044 -0.00014 0.02974 ITU= 0 Eigenvalues --- 0.01980 0.05324 0.10984 0.11233 0.16755 Eigenvalues --- 0.18124 0.22727 0.30916 0.32918 0.92710 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.63543718D-04 EMin= 1.97973450D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01892375 RMS(Int)= 0.00036976 Iteration 2 RMS(Cart)= 0.00030469 RMS(Int)= 0.00011246 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011246 Iteration 1 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27204 -0.00024 0.00000 0.00001 0.00001 2.27205 R2 2.88279 0.00012 0.00000 0.00030 0.00030 2.88308 R3 2.09145 0.00009 0.00000 -0.00001 -0.00001 2.09145 R4 2.27205 -0.00025 0.00000 0.00001 0.00001 2.27205 R5 2.09145 0.00009 0.00000 -0.00000 -0.00000 2.09145 A1 2.09853 -0.00070 0.00000 -0.00136 -0.00154 2.09700 A2 2.14982 0.00046 0.00000 0.00135 0.00117 2.15099 A3 2.02252 0.00106 0.00000 0.00513 0.00495 2.02747 A4 2.09854 -0.00070 0.00000 -0.00136 -0.00154 2.09701 A5 2.02251 0.00106 0.00000 0.00512 0.00494 2.02745 A6 2.14982 0.00046 0.00000 0.00135 0.00117 2.15099 D1 -2.38761 -0.00706 0.00000 0.00000 0.00000 -2.38761 D2 0.59132 -0.00161 0.00000 0.03363 0.03364 0.62496 D3 0.59132 -0.00161 0.00000 0.03365 0.03365 0.62498 D4 -2.71293 0.00383 0.00000 0.06728 0.06729 -2.64564 Item Value Threshold Converged? Maximum Force 0.001505 0.000450 NO RMS Force 0.000695 0.000300 NO Maximum Displacement 0.036523 0.001800 NO RMS Displacement 0.018912 0.001200 NO Predicted change in Energy=-8.220715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.723139 -0.903767 1.145184 2 6 0 0.028524 0.034553 1.156577 3 6 0 1.328396 -0.034547 1.952315 4 8 0 1.680421 0.903766 2.616556 5 1 0 -0.222789 1.018616 0.716860 6 1 0 1.834283 -1.018621 1.976150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202320 0.000000 3 C 2.369769 1.525662 0.000000 4 O 3.348017 2.369775 1.202318 0.000000 5 H 2.032085 1.106747 2.245368 2.691514 0.000000 6 H 2.691488 2.245360 1.106747 2.032083 3.157165 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 46.0937412 4.9296011 4.6521284 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.3375989610 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.34D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.008488 0.005364 0.013878 Rot= 0.999999 -0.000533 -0.000000 0.000870 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.897025689 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001624663 -0.001270651 -0.002787405 2 6 -0.001596847 0.002270131 0.002837591 3 6 -0.001802581 -0.002272727 0.002712545 4 8 0.001744595 0.001272336 -0.002713386 5 1 0.000015919 -0.000005817 -0.000023625 6 1 0.000014251 0.000006727 -0.000025719 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837591 RMS 0.001757179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005108098 RMS 0.001525452 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 63 out of 101 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= -8.34D-05 DEPred=-8.22D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 7.0376D-01 2.4827D-01 Trust test= 1.02D+00 RLast= 8.28D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95401 R2 0.03154 0.21899 R3 0.02814 0.00836 0.31492 R4 -0.04803 0.05673 0.00759 0.98052 R5 0.01799 0.00285 -0.00895 0.01152 0.32131 A1 0.03311 0.00235 -0.01195 -0.01484 0.00239 A2 0.02167 -0.01570 -0.00590 0.00901 -0.00339 A3 -0.03185 0.00419 0.01031 -0.00040 0.00025 A4 -0.01115 0.00968 -0.00113 0.03685 -0.01624 A5 -0.00628 0.00384 0.00069 -0.02723 0.00933 A6 0.01312 -0.01734 -0.00381 0.01538 -0.00448 D1 0.00499 -0.00213 -0.00099 0.00569 -0.00117 D2 0.00196 -0.00097 -0.00000 -0.00143 0.00110 D3 0.00049 0.00034 -0.00041 0.00389 -0.00158 D4 -0.00254 0.00150 0.00058 -0.00323 0.00069 A1 A2 A3 A4 A5 A1 0.16618 A2 -0.01047 0.16551 A3 0.03624 0.00865 0.13530 A4 -0.00517 0.00050 -0.00821 0.16576 A5 -0.01136 0.00034 -0.00203 0.03654 0.13883 A6 0.00022 0.00740 -0.00022 -0.01215 0.01041 D1 0.01685 -0.00328 -0.01199 0.01702 -0.01244 D2 0.01171 -0.00274 -0.01183 -0.00701 0.00724 D3 -0.00762 0.00127 0.00692 0.01104 -0.01268 D4 -0.01275 0.00181 0.00709 -0.01300 0.00700 A6 D1 D2 D3 D4 A6 0.16810 D1 -0.00350 0.02882 D2 0.00125 -0.00151 0.03415 D3 -0.00298 0.00033 -0.03119 0.03542 D4 0.00177 -0.02567 0.00015 -0.00043 0.02971 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01923 0.05287 0.11046 0.11228 0.16795 Eigenvalues --- 0.18119 0.22731 0.30917 0.32918 0.92712 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.62241538D-08 EMin= 1.92273662D-02 Quartic linear search produced a step of 0.02355. Iteration 1 RMS(Cart)= 0.00063940 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000276 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27205 0.00000 0.00000 -0.00001 -0.00001 2.27205 R2 2.88308 -0.00001 0.00001 -0.00006 -0.00005 2.88303 R3 2.09145 0.00000 -0.00000 0.00002 0.00002 2.09147 R4 2.27205 0.00000 0.00000 -0.00000 -0.00000 2.27205 R5 2.09145 -0.00000 -0.00000 0.00002 0.00002 2.09147 A1 2.09700 0.00016 -0.00004 0.00037 0.00033 2.09733 A2 2.15099 0.00013 0.00003 -0.00003 -0.00001 2.15099 A3 2.02747 0.00012 0.00012 -0.00031 -0.00020 2.02727 A4 2.09701 0.00016 -0.00004 0.00037 0.00033 2.09734 A5 2.02745 0.00012 0.00012 -0.00030 -0.00019 2.02726 A6 2.15099 0.00013 0.00003 -0.00003 -0.00001 2.15098 D1 -2.38761 -0.00511 0.00000 0.00000 0.00000 -2.38761 D2 0.62496 -0.00169 0.00079 0.00029 0.00108 0.62604 D3 0.62498 -0.00169 0.00079 0.00028 0.00107 0.62605 D4 -2.64564 0.00173 0.00159 0.00057 0.00215 -2.64349 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001194 0.001800 YES RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-6.662627D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2023 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5257 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1067 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2023 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1067 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.149 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 123.2428 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 116.1653 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 120.1496 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 116.1646 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 123.2427 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -136.8 -DE/DX = -0.0051 ! ! D2 D(1,2,3,6) 35.8074 -DE/DX = -0.0017 ! ! D3 D(5,2,3,4) 35.8084 -DE/DX = -0.0017 ! ! D4 D(5,2,3,6) -151.5841 -DE/DX = 0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01231062 RMS(Int)= 0.00816168 Iteration 2 RMS(Cart)= 0.00017377 RMS(Int)= 0.00815958 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00815958 Iteration 1 RMS(Cart)= 0.00312604 RMS(Int)= 0.00207030 Iteration 2 RMS(Cart)= 0.00079411 RMS(Int)= 0.00225802 Iteration 3 RMS(Cart)= 0.00020180 RMS(Int)= 0.00235875 Iteration 4 RMS(Cart)= 0.00005129 RMS(Int)= 0.00238717 Iteration 5 RMS(Cart)= 0.00001303 RMS(Int)= 0.00239457 Iteration 6 RMS(Cart)= 0.00000331 RMS(Int)= 0.00239646 Iteration 7 RMS(Cart)= 0.00000084 RMS(Int)= 0.00239694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.727750 -0.897121 1.162842 2 6 0 0.035272 0.031908 1.145355 3 6 0 1.335318 -0.031906 1.941201 4 8 0 1.666792 0.897121 2.628691 5 1 0 -0.221602 1.017573 0.712460 6 1 0 1.837666 -1.017575 1.973093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202332 0.000000 3 C 2.368689 1.525635 0.000000 4 O 3.331943 2.368699 1.202335 0.000000 5 H 2.031030 1.106761 2.243928 2.693044 0.000000 6 H 2.693023 2.243923 1.106759 2.031026 3.157786 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 44.9738485 4.9504292 4.6891295 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.3979720137 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.36D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003735 0.002040 0.006102 Rot= 1.000000 -0.000202 0.000000 0.000332 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.896495977 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002701077 -0.001954188 -0.003465069 2 6 -0.003060399 0.005157989 0.004638952 3 6 -0.002737917 -0.005154485 0.004837978 4 8 0.001855864 0.001951093 -0.003983708 5 1 0.000333405 -0.000326998 -0.001189495 6 1 0.000907970 0.000326588 -0.000838658 ------------------------------------------------------------------- Cartesian Forces: Max 0.005157989 RMS 0.003022797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007545160 RMS 0.002358634 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95401 R2 0.03154 0.21899 R3 0.02814 0.00836 0.31492 R4 -0.04803 0.05673 0.00759 0.98052 R5 0.01799 0.00285 -0.00895 0.01152 0.32131 A1 0.03311 0.00235 -0.01195 -0.01484 0.00239 A2 0.02167 -0.01570 -0.00590 0.00901 -0.00339 A3 -0.03185 0.00419 0.01031 -0.00040 0.00025 A4 -0.01115 0.00968 -0.00113 0.03685 -0.01624 A5 -0.00628 0.00384 0.00069 -0.02723 0.00933 A6 0.01312 -0.01734 -0.00381 0.01538 -0.00448 D1 0.00499 -0.00213 -0.00099 0.00569 -0.00117 D2 0.00196 -0.00097 -0.00000 -0.00143 0.00110 D3 0.00049 0.00034 -0.00041 0.00389 -0.00158 D4 -0.00254 0.00150 0.00058 -0.00323 0.00069 A1 A2 A3 A4 A5 A1 0.16618 A2 -0.01047 0.16551 A3 0.03624 0.00865 0.13530 A4 -0.00517 0.00050 -0.00821 0.16576 A5 -0.01136 0.00034 -0.00203 0.03654 0.13883 A6 0.00022 0.00740 -0.00022 -0.01215 0.01041 D1 0.01685 -0.00328 -0.01199 0.01702 -0.01244 D2 0.01171 -0.00274 -0.01183 -0.00701 0.00724 D3 -0.00762 0.00127 0.00692 0.01104 -0.01268 D4 -0.01275 0.00181 0.00709 -0.01300 0.00700 A6 D1 D2 D3 D4 A6 0.16810 D1 -0.00350 0.02882 D2 0.00125 -0.00151 0.03415 D3 -0.00298 0.00033 -0.03119 0.03542 D4 0.00177 -0.02567 0.00015 -0.00043 0.02971 ITU= 0 Eigenvalues --- 0.01932 0.05333 0.11047 0.11244 0.16797 Eigenvalues --- 0.18125 0.22729 0.30916 0.32918 0.92712 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.71179538D-04 EMin= 1.93232211D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01951539 RMS(Int)= 0.00039227 Iteration 2 RMS(Cart)= 0.00032219 RMS(Int)= 0.00012025 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012025 Iteration 1 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27208 -0.00025 0.00000 0.00001 0.00001 2.27208 R2 2.88303 0.00015 0.00000 0.00039 0.00039 2.88342 R3 2.09147 0.00010 0.00000 0.00002 0.00002 2.09150 R4 2.27208 -0.00026 0.00000 -0.00000 -0.00000 2.27208 R5 2.09147 0.00010 0.00000 0.00002 0.00002 2.09149 A1 2.09540 -0.00070 0.00000 -0.00119 -0.00138 2.09402 A2 2.14903 0.00048 0.00000 0.00137 0.00118 2.15021 A3 2.02535 0.00113 0.00000 0.00533 0.00514 2.03050 A4 2.09542 -0.00070 0.00000 -0.00120 -0.00139 2.09403 A5 2.02535 0.00113 0.00000 0.00533 0.00514 2.03049 A6 2.14902 0.00048 0.00000 0.00138 0.00119 2.15021 D1 -2.32478 -0.00755 0.00000 0.00000 0.00000 -2.32478 D2 0.64708 -0.00177 0.00000 0.03474 0.03474 0.68182 D3 0.64708 -0.00177 0.00000 0.03475 0.03476 0.68184 D4 -2.66424 0.00401 0.00000 0.06948 0.06950 -2.59474 Item Value Threshold Converged? Maximum Force 0.001526 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.037342 0.001800 NO RMS Displacement 0.019503 0.001200 NO Predicted change in Energy=-8.606230D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.735233 -0.892826 1.171320 2 6 0 0.029647 0.034691 1.154583 3 6 0 1.329661 -0.034686 1.950407 4 8 0 1.662645 0.892825 2.639212 5 1 0 -0.211851 1.011054 0.692699 6 1 0 1.850827 -1.011058 1.955421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202334 0.000000 3 C 2.367947 1.525840 0.000000 4 O 3.330627 2.367953 1.202334 0.000000 5 H 2.031690 1.106772 2.247590 2.704927 0.000000 6 H 2.704903 2.247583 1.106771 2.031688 3.152466 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 44.8213476 4.9498942 4.6927555 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.3874601306 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.38D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.008677 0.006073 0.014187 Rot= 0.999999 -0.000604 -0.000000 0.000985 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.896583422 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001723818 -0.001476730 -0.002963957 2 6 -0.001689822 0.002638606 0.003019934 3 6 -0.001922516 -0.002640629 0.002878662 4 8 0.001856529 0.001477970 -0.002882297 5 1 0.000015762 -0.000006684 -0.000025795 6 1 0.000016230 0.000007467 -0.000026546 ------------------------------------------------------------------- Cartesian Forces: Max 0.003019934 RMS 0.001911536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005507111 RMS 0.001644845 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 64 out of 101 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= -8.74D-05 DEPred=-8.61D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.55D-02 DXNew= 7.0376D-01 2.5641D-01 Trust test= 1.02D+00 RLast= 8.55D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95401 R2 0.03153 0.21899 R3 0.02814 0.00836 0.31492 R4 -0.04803 0.05673 0.00759 0.98052 R5 0.01799 0.00285 -0.00895 0.01152 0.32131 A1 0.03315 0.00230 -0.01195 -0.01478 0.00238 A2 0.02166 -0.01568 -0.00590 0.00899 -0.00340 A3 -0.03187 0.00423 0.01031 -0.00043 0.00024 A4 -0.01110 0.00963 -0.00113 0.03691 -0.01624 A5 -0.00630 0.00387 0.00068 -0.02726 0.00932 A6 0.01311 -0.01733 -0.00381 0.01537 -0.00448 D1 0.00506 -0.00223 -0.00099 0.00579 -0.00117 D2 0.00200 -0.00099 -0.00002 -0.00139 0.00109 D3 0.00053 0.00032 -0.00042 0.00393 -0.00159 D4 -0.00254 0.00156 0.00054 -0.00326 0.00066 A1 A2 A3 A4 A5 A1 0.16648 A2 -0.01056 0.16553 A3 0.03600 0.00872 0.13545 A4 -0.00487 0.00041 -0.00845 0.16606 A5 -0.01160 0.00040 -0.00188 0.03630 0.13899 A6 0.00013 0.00742 -0.00016 -0.01224 0.01048 D1 0.01745 -0.00345 -0.01244 0.01762 -0.01289 D2 0.01183 -0.00279 -0.01197 -0.00690 0.00710 D3 -0.00751 0.00122 0.00679 0.01115 -0.01282 D4 -0.01313 0.00189 0.00726 -0.01337 0.00717 A6 D1 D2 D3 D4 A6 0.16813 D1 -0.00367 0.03001 D2 0.00120 -0.00123 0.03413 D3 -0.00302 0.00061 -0.03121 0.03540 D4 0.00185 -0.02630 -0.00017 -0.00074 0.02972 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01876 0.05293 0.11095 0.11243 0.16834 Eigenvalues --- 0.18120 0.22732 0.30916 0.32918 0.92713 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.41606339D-08 EMin= 1.87565531D-02 Quartic linear search produced a step of 0.02512. Iteration 1 RMS(Cart)= 0.00068322 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000315 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27208 0.00000 0.00000 -0.00001 -0.00001 2.27207 R2 2.88342 -0.00001 0.00001 -0.00006 -0.00005 2.88337 R3 2.09150 0.00000 0.00000 0.00002 0.00002 2.09152 R4 2.27208 0.00000 -0.00000 -0.00000 -0.00000 2.27208 R5 2.09149 0.00000 0.00000 0.00002 0.00002 2.09151 A1 2.09402 0.00017 -0.00003 0.00036 0.00032 2.09434 A2 2.15021 0.00015 0.00003 -0.00003 -0.00000 2.15021 A3 2.03050 0.00014 0.00013 -0.00030 -0.00018 2.03032 A4 2.09403 0.00017 -0.00003 0.00037 0.00033 2.09436 A5 2.03049 0.00014 0.00013 -0.00030 -0.00017 2.03031 A6 2.15021 0.00015 0.00003 -0.00003 -0.00001 2.15020 D1 -2.32478 -0.00551 0.00000 0.00000 0.00000 -2.32478 D2 0.68182 -0.00182 0.00087 0.00029 0.00116 0.68299 D3 0.68184 -0.00182 0.00087 0.00028 0.00115 0.68299 D4 -2.59474 0.00186 0.00175 0.00057 0.00231 -2.59243 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001264 0.001800 YES RMS Displacement 0.000683 0.001200 YES Predicted change in Energy=-7.255072D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2023 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5258 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1068 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2023 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1068 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.9785 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 123.1979 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 116.3388 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 119.9791 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 116.3383 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 123.1978 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -133.2 -DE/DX = -0.0055 ! ! D2 D(1,2,3,6) 39.0655 -DE/DX = -0.0018 ! ! D3 D(5,2,3,4) 39.0666 -DE/DX = -0.0018 ! ! D4 D(5,2,3,6) -148.6679 -DE/DX = 0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01234599 RMS(Int)= 0.00816565 Iteration 2 RMS(Cart)= 0.00017237 RMS(Int)= 0.00816356 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00816356 Iteration 1 RMS(Cart)= 0.00313832 RMS(Int)= 0.00207356 Iteration 2 RMS(Cart)= 0.00079812 RMS(Int)= 0.00226171 Iteration 3 RMS(Cart)= 0.00020305 RMS(Int)= 0.00236280 Iteration 4 RMS(Cart)= 0.00005166 RMS(Int)= 0.00239136 Iteration 5 RMS(Cart)= 0.00001315 RMS(Int)= 0.00239880 Iteration 6 RMS(Cart)= 0.00000334 RMS(Int)= 0.00240070 Iteration 7 RMS(Cart)= 0.00000085 RMS(Int)= 0.00240119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.739479 -0.885628 1.189034 2 6 0 0.036300 0.031831 1.143498 3 6 0 1.336504 -0.031829 1.939442 4 8 0 1.648800 0.885629 2.651049 5 1 0 -0.210818 1.009885 0.688175 6 1 0 1.854389 -1.009886 1.952444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202346 0.000000 3 C 2.366810 1.525814 0.000000 4 O 3.313415 2.366821 1.202349 0.000000 5 H 2.030594 1.106786 2.246117 2.706750 0.000000 6 H 2.706730 2.246112 1.106784 2.030590 3.153241 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 43.6990542 4.9721080 4.7328624 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.4521834555 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.39D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003724 0.002313 0.006085 Rot= 1.000000 -0.000230 0.000000 0.000376 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.896016997 A.U. after 11 cycles NFock= 11 Conv=0.78D-09 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002814365 -0.002216782 -0.003655398 2 6 -0.003179176 0.005707285 0.004836739 3 6 -0.002859840 -0.005703356 0.005034199 4 8 0.001973684 0.002213334 -0.004171730 5 1 0.000319850 -0.000365629 -0.001208584 6 1 0.000931117 0.000365148 -0.000835225 ------------------------------------------------------------------- Cartesian Forces: Max 0.005707285 RMS 0.003231041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008020225 RMS 0.002499344 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95401 R2 0.03153 0.21899 R3 0.02814 0.00836 0.31492 R4 -0.04803 0.05673 0.00759 0.98052 R5 0.01799 0.00285 -0.00895 0.01152 0.32131 A1 0.03315 0.00230 -0.01195 -0.01478 0.00238 A2 0.02166 -0.01568 -0.00590 0.00899 -0.00340 A3 -0.03187 0.00423 0.01031 -0.00043 0.00024 A4 -0.01110 0.00963 -0.00113 0.03691 -0.01624 A5 -0.00630 0.00387 0.00068 -0.02726 0.00932 A6 0.01311 -0.01733 -0.00381 0.01537 -0.00448 D1 0.00506 -0.00223 -0.00099 0.00579 -0.00117 D2 0.00200 -0.00099 -0.00002 -0.00139 0.00109 D3 0.00053 0.00032 -0.00042 0.00393 -0.00159 D4 -0.00254 0.00156 0.00054 -0.00326 0.00066 A1 A2 A3 A4 A5 A1 0.16648 A2 -0.01056 0.16553 A3 0.03600 0.00872 0.13545 A4 -0.00487 0.00041 -0.00845 0.16606 A5 -0.01160 0.00040 -0.00188 0.03630 0.13899 A6 0.00013 0.00742 -0.00016 -0.01224 0.01048 D1 0.01745 -0.00345 -0.01244 0.01762 -0.01289 D2 0.01183 -0.00279 -0.01197 -0.00690 0.00710 D3 -0.00751 0.00122 0.00679 0.01115 -0.01282 D4 -0.01313 0.00189 0.00726 -0.01337 0.00717 A6 D1 D2 D3 D4 A6 0.16813 D1 -0.00367 0.03001 D2 0.00120 -0.00123 0.03413 D3 -0.00302 0.00061 -0.03121 0.03540 D4 0.00185 -0.02630 -0.00017 -0.00074 0.02972 ITU= 0 Eigenvalues --- 0.01886 0.05340 0.11097 0.11258 0.16836 Eigenvalues --- 0.18126 0.22731 0.30916 0.32918 0.92713 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.79680803D-04 EMin= 1.88567209D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02019879 RMS(Int)= 0.00041908 Iteration 2 RMS(Cart)= 0.00034312 RMS(Int)= 0.00012952 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012952 Iteration 1 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27210 -0.00026 0.00000 -0.00001 -0.00001 2.27210 R2 2.88337 0.00018 0.00000 0.00049 0.00049 2.88386 R3 2.09152 0.00010 0.00000 0.00005 0.00005 2.09158 R4 2.27211 -0.00027 0.00000 -0.00001 -0.00001 2.27210 R5 2.09152 0.00010 0.00000 0.00006 0.00006 2.09158 A1 2.09235 -0.00069 0.00000 -0.00095 -0.00115 2.09120 A2 2.14817 0.00050 0.00000 0.00138 0.00118 2.14935 A3 2.02833 0.00119 0.00000 0.00548 0.00527 2.03360 A4 2.09236 -0.00069 0.00000 -0.00095 -0.00116 2.09120 A5 2.02832 0.00119 0.00000 0.00548 0.00527 2.03359 A6 2.14816 0.00050 0.00000 0.00139 0.00118 2.14934 D1 -2.26195 -0.00802 0.00000 0.00000 0.00000 -2.26195 D2 0.70403 -0.00192 0.00000 0.03601 0.03602 0.74005 D3 0.70404 -0.00192 0.00000 0.03602 0.03603 0.74007 D4 -2.61317 0.00419 0.00000 0.07203 0.07204 -2.54112 Item Value Threshold Converged? Maximum Force 0.001548 0.000450 NO RMS Force 0.000728 0.000300 NO Maximum Displacement 0.038226 0.001800 NO RMS Displacement 0.020186 0.001200 NO Predicted change in Energy=-9.035644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.747460 -0.880853 1.197505 2 6 0 0.030504 0.034797 1.152967 3 6 0 1.330711 -0.034794 1.948908 4 8 0 1.644882 0.880853 2.662008 5 1 0 -0.200782 1.002424 0.667947 6 1 0 1.867841 -1.002428 1.934307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202342 0.000000 3 C 2.366266 1.526075 0.000000 4 O 3.312352 2.366270 1.202341 0.000000 5 H 2.031261 1.106815 2.249923 2.719841 0.000000 6 H 2.719826 2.249919 1.106814 2.031258 3.146792 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 43.5598399 4.9702817 4.7360557 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.4374820942 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.41D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.008890 0.006858 0.014536 Rot= 0.999999 -0.000682 -0.000000 0.001113 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.896108884 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001808811 -0.001689148 -0.003119258 2 6 -0.001768804 0.003016049 0.003180971 3 6 -0.002029916 -0.003017359 0.003022801 4 8 0.001956073 0.001689941 -0.003029089 5 1 0.000015685 -0.000007674 -0.000028015 6 1 0.000018151 0.000008191 -0.000027409 ------------------------------------------------------------------- Cartesian Forces: Max 0.003180971 RMS 0.002060483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005881787 RMS 0.001756956 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 65 out of 101 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= -9.19D-05 DEPred=-9.04D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.86D-02 DXNew= 7.0376D-01 2.6575D-01 Trust test= 1.02D+00 RLast= 8.86D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95401 R2 0.03153 0.21900 R3 0.02815 0.00836 0.31491 R4 -0.04803 0.05672 0.00760 0.98052 R5 0.01800 0.00285 -0.00896 0.01153 0.32131 A1 0.03319 0.00225 -0.01195 -0.01474 0.00238 A2 0.02165 -0.01567 -0.00590 0.00898 -0.00340 A3 -0.03188 0.00426 0.01029 -0.00045 0.00023 A4 -0.01107 0.00958 -0.00113 0.03695 -0.01624 A5 -0.00631 0.00391 0.00067 -0.02729 0.00931 A6 0.01310 -0.01731 -0.00381 0.01536 -0.00448 D1 0.00514 -0.00234 -0.00097 0.00588 -0.00116 D2 0.00204 -0.00102 -0.00004 -0.00135 0.00107 D3 0.00057 0.00029 -0.00044 0.00397 -0.00161 D4 -0.00253 0.00161 0.00050 -0.00326 0.00062 A1 A2 A3 A4 A5 A1 0.16674 A2 -0.01064 0.16556 A3 0.03579 0.00878 0.13560 A4 -0.00461 0.00033 -0.00867 0.16632 A5 -0.01182 0.00047 -0.00172 0.03608 0.13915 A6 0.00004 0.00745 -0.00009 -0.01233 0.01055 D1 0.01804 -0.00365 -0.01292 0.01822 -0.01339 D2 0.01195 -0.00284 -0.01213 -0.00677 0.00694 D3 -0.00738 0.00117 0.00663 0.01128 -0.01297 D4 -0.01347 0.00198 0.00743 -0.01371 0.00736 A6 D1 D2 D3 D4 A6 0.16816 D1 -0.00388 0.03136 D2 0.00115 -0.00092 0.03412 D3 -0.00307 0.00092 -0.03122 0.03539 D4 0.00196 -0.02703 -0.00051 -0.00108 0.02977 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01829 0.05298 0.11131 0.11265 0.16871 Eigenvalues --- 0.18121 0.22733 0.30916 0.32918 0.92713 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.43568276D-08 EMin= 1.82904046D-02 Quartic linear search produced a step of 0.02667. Iteration 1 RMS(Cart)= 0.00073468 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000360 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27210 0.00000 -0.00000 -0.00001 -0.00001 2.27209 R2 2.88386 -0.00000 0.00001 -0.00006 -0.00005 2.88382 R3 2.09158 0.00000 0.00000 0.00003 0.00003 2.09160 R4 2.27210 0.00000 -0.00000 -0.00000 -0.00000 2.27209 R5 2.09158 0.00000 0.00000 0.00002 0.00002 2.09160 A1 2.09120 0.00018 -0.00003 0.00036 0.00033 2.09152 A2 2.14935 0.00016 0.00003 -0.00002 0.00000 2.14935 A3 2.03360 0.00016 0.00014 -0.00030 -0.00017 2.03343 A4 2.09120 0.00019 -0.00003 0.00037 0.00033 2.09153 A5 2.03359 0.00016 0.00014 -0.00030 -0.00016 2.03343 A6 2.14934 0.00016 0.00003 -0.00003 -0.00000 2.14934 D1 -2.26195 -0.00588 0.00000 0.00000 0.00000 -2.26195 D2 0.74005 -0.00195 0.00096 0.00030 0.00126 0.74131 D3 0.74007 -0.00195 0.00096 0.00028 0.00124 0.74131 D4 -2.54112 0.00199 0.00192 0.00058 0.00250 -2.53863 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001346 0.001800 YES RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-8.055806D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2023 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5261 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1068 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2023 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1068 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.8167 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 123.1484 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 116.5167 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 119.817 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 116.5164 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 123.1482 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -129.6 -DE/DX = -0.0059 ! ! D2 D(1,2,3,6) 42.4017 -DE/DX = -0.0019 ! ! D3 D(5,2,3,4) 42.4027 -DE/DX = -0.0019 ! ! D4 D(5,2,3,6) -145.5956 -DE/DX = 0.002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01237841 RMS(Int)= 0.00816876 Iteration 2 RMS(Cart)= 0.00017085 RMS(Int)= 0.00816670 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00816670 Iteration 1 RMS(Cart)= 0.00314906 RMS(Int)= 0.00207612 Iteration 2 RMS(Cart)= 0.00080155 RMS(Int)= 0.00226461 Iteration 3 RMS(Cart)= 0.00020410 RMS(Int)= 0.00236598 Iteration 4 RMS(Cart)= 0.00005198 RMS(Int)= 0.00239464 Iteration 5 RMS(Cart)= 0.00001324 RMS(Int)= 0.00240211 Iteration 6 RMS(Cart)= 0.00000337 RMS(Int)= 0.00240403 Iteration 7 RMS(Cart)= 0.00000086 RMS(Int)= 0.00240451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.751357 -0.873108 1.215242 2 6 0 0.037051 0.031716 1.142035 3 6 0 1.337465 -0.031715 1.938107 4 8 0 1.630860 0.873110 2.673546 5 1 0 -0.199913 1.001113 0.663294 6 1 0 1.871591 -1.001114 1.931417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202353 0.000000 3 C 2.365091 1.526051 0.000000 4 O 3.294069 2.365100 1.202356 0.000000 5 H 2.030133 1.106831 2.248425 2.721990 0.000000 6 H 2.721975 2.248422 1.106829 2.030129 3.147726 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 42.4458320 4.9937272 4.7792072 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5062296068 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.43D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003710 0.002612 0.006064 Rot= 1.000000 -0.000259 0.000000 0.000425 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.895507825 A.U. after 11 cycles NFock= 11 Conv=0.81D-09 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002907319 -0.002484480 -0.003825487 2 6 -0.003282085 0.006257642 0.005011619 3 6 -0.002968552 -0.006253526 0.005205464 4 8 0.002082854 0.002480916 -0.004332234 5 1 0.000307372 -0.000407313 -0.001227061 6 1 0.000953092 0.000406762 -0.000832302 ------------------------------------------------------------------- Cartesian Forces: Max 0.006257642 RMS 0.003432814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008471184 RMS 0.002632610 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95401 R2 0.03153 0.21900 R3 0.02815 0.00836 0.31491 R4 -0.04803 0.05672 0.00760 0.98052 R5 0.01800 0.00285 -0.00896 0.01153 0.32131 A1 0.03319 0.00225 -0.01195 -0.01474 0.00238 A2 0.02165 -0.01567 -0.00590 0.00898 -0.00340 A3 -0.03188 0.00426 0.01029 -0.00045 0.00023 A4 -0.01107 0.00958 -0.00113 0.03695 -0.01624 A5 -0.00631 0.00391 0.00067 -0.02729 0.00931 A6 0.01310 -0.01731 -0.00381 0.01536 -0.00448 D1 0.00514 -0.00234 -0.00097 0.00588 -0.00116 D2 0.00204 -0.00102 -0.00004 -0.00135 0.00107 D3 0.00057 0.00029 -0.00044 0.00397 -0.00161 D4 -0.00253 0.00161 0.00050 -0.00326 0.00062 A1 A2 A3 A4 A5 A1 0.16674 A2 -0.01064 0.16556 A3 0.03579 0.00878 0.13560 A4 -0.00461 0.00033 -0.00867 0.16632 A5 -0.01182 0.00047 -0.00172 0.03608 0.13915 A6 0.00004 0.00745 -0.00009 -0.01233 0.01055 D1 0.01804 -0.00365 -0.01292 0.01822 -0.01339 D2 0.01195 -0.00284 -0.01213 -0.00677 0.00694 D3 -0.00738 0.00117 0.00663 0.01128 -0.01297 D4 -0.01347 0.00198 0.00743 -0.01371 0.00736 A6 D1 D2 D3 D4 A6 0.16816 D1 -0.00388 0.03136 D2 0.00115 -0.00092 0.03412 D3 -0.00307 0.00092 -0.03122 0.03539 D4 0.00196 -0.02703 -0.00051 -0.00108 0.02977 ITU= 0 Eigenvalues --- 0.01839 0.05345 0.11136 0.11278 0.16873 Eigenvalues --- 0.18127 0.22732 0.30915 0.32918 0.92713 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.89143594D-04 EMin= 1.83938950D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02098706 RMS(Int)= 0.00045100 Iteration 2 RMS(Cart)= 0.00036816 RMS(Int)= 0.00014053 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014053 Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27212 -0.00027 0.00000 -0.00003 -0.00003 2.27209 R2 2.88382 0.00022 0.00000 0.00061 0.00061 2.88443 R3 2.09161 0.00011 0.00000 0.00010 0.00010 2.09170 R4 2.27212 -0.00027 0.00000 -0.00003 -0.00003 2.27209 R5 2.09160 0.00011 0.00000 0.00010 0.00010 2.09170 A1 2.08947 -0.00068 0.00000 -0.00061 -0.00083 2.08864 A2 2.14725 0.00051 0.00000 0.00137 0.00115 2.14840 A3 2.03138 0.00124 0.00000 0.00555 0.00533 2.03671 A4 2.08948 -0.00068 0.00000 -0.00062 -0.00084 2.08864 A5 2.03138 0.00124 0.00000 0.00555 0.00533 2.03671 A6 2.14724 0.00052 0.00000 0.00138 0.00115 2.14839 D1 -2.19912 -0.00847 0.00000 0.00000 0.00000 -2.19912 D2 0.76236 -0.00205 0.00000 0.03747 0.03748 0.79983 D3 0.76236 -0.00205 0.00000 0.03748 0.03749 0.79985 D4 -2.55935 0.00436 0.00000 0.07494 0.07496 -2.48439 Item Value Threshold Converged? Maximum Force 0.001574 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.039171 0.001800 NO RMS Displacement 0.020974 0.001200 NO Predicted change in Energy=-9.515209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.759913 -0.867813 1.223681 2 6 0 0.031053 0.034862 1.151786 3 6 0 1.331512 -0.034861 1.947881 4 8 0 1.627231 0.867815 2.685001 5 1 0 -0.189512 0.992584 0.642566 6 1 0 1.885325 -0.992588 1.912727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202339 0.000000 3 C 2.364812 1.526375 0.000000 4 O 3.293374 2.364813 1.202339 0.000000 5 H 2.030795 1.106882 2.252333 2.736359 0.000000 6 H 2.736355 2.252333 1.106881 2.030792 3.139931 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 42.3241930 4.9902407 4.7817107 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.4864238727 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.45D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.009128 0.007732 0.014927 Rot= 0.999999 -0.000768 -0.000000 0.001255 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.895604658 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001876123 -0.001902587 -0.003247586 2 6 -0.001830559 0.003392656 0.003314868 3 6 -0.002120894 -0.003393213 0.003139363 4 8 0.002039635 0.001902869 -0.003147956 5 1 0.000015843 -0.000008662 -0.000030204 6 1 0.000019852 0.000008938 -0.000028485 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393213 RMS 0.002199707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006220395 RMS 0.001858248 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 66 out of 101 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= -9.68D-05 DEPred=-9.52D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.21D-02 DXNew= 7.0376D-01 2.7643D-01 Trust test= 1.02D+00 RLast= 9.21D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95400 R2 0.03152 0.21901 R3 0.02815 0.00836 0.31491 R4 -0.04804 0.05672 0.00761 0.98052 R5 0.01801 0.00284 -0.00896 0.01154 0.32130 A1 0.03322 0.00221 -0.01194 -0.01471 0.00239 A2 0.02164 -0.01565 -0.00590 0.00897 -0.00340 A3 -0.03189 0.00430 0.01027 -0.00047 0.00021 A4 -0.01104 0.00953 -0.00112 0.03698 -0.01623 A5 -0.00633 0.00395 0.00065 -0.02730 0.00929 A6 0.01308 -0.01729 -0.00382 0.01534 -0.00449 D1 0.00521 -0.00245 -0.00095 0.00596 -0.00114 D2 0.00208 -0.00106 -0.00005 -0.00130 0.00105 D3 0.00061 0.00025 -0.00046 0.00401 -0.00163 D4 -0.00251 0.00165 0.00044 -0.00325 0.00056 A1 A2 A3 A4 A5 A1 0.16697 A2 -0.01073 0.16559 A3 0.03558 0.00886 0.13576 A4 -0.00438 0.00024 -0.00888 0.16655 A5 -0.01204 0.00055 -0.00155 0.03586 0.13933 A6 -0.00006 0.00749 -0.00000 -0.01242 0.01064 D1 0.01865 -0.00387 -0.01346 0.01882 -0.01395 D2 0.01210 -0.00289 -0.01230 -0.00663 0.00677 D3 -0.00724 0.00112 0.00646 0.01141 -0.01314 D4 -0.01380 0.00210 0.00762 -0.01404 0.00758 A6 D1 D2 D3 D4 A6 0.16819 D1 -0.00412 0.03292 D2 0.00110 -0.00055 0.03411 D3 -0.00312 0.00127 -0.03123 0.03538 D4 0.00209 -0.02787 -0.00089 -0.00145 0.02986 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01782 0.05301 0.11155 0.11297 0.16908 Eigenvalues --- 0.18121 0.22735 0.30914 0.32918 0.92713 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.80455312D-08 EMin= 1.78233345D-02 Quartic linear search produced a step of 0.02818. Iteration 1 RMS(Cart)= 0.00079695 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000413 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27209 -0.00000 -0.00000 -0.00001 -0.00001 2.27208 R2 2.88443 -0.00000 0.00002 -0.00006 -0.00004 2.88439 R3 2.09170 0.00000 0.00000 0.00003 0.00003 2.09174 R4 2.27209 0.00000 -0.00000 -0.00001 -0.00001 2.27208 R5 2.09170 0.00000 0.00000 0.00003 0.00003 2.09173 A1 2.08864 0.00020 -0.00002 0.00037 0.00034 2.08898 A2 2.14840 0.00018 0.00003 -0.00002 0.00000 2.14840 A3 2.03671 0.00018 0.00015 -0.00031 -0.00017 2.03654 A4 2.08864 0.00020 -0.00002 0.00038 0.00035 2.08899 A5 2.03671 0.00018 0.00015 -0.00031 -0.00017 2.03654 A6 2.14839 0.00018 0.00003 -0.00003 -0.00000 2.14839 D1 -2.19912 -0.00622 0.00000 0.00000 0.00000 -2.19912 D2 0.79983 -0.00206 0.00106 0.00031 0.00136 0.80120 D3 0.79985 -0.00206 0.00106 0.00029 0.00135 0.80119 D4 -2.48439 0.00210 0.00211 0.00060 0.00271 -2.48168 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001446 0.001800 YES RMS Displacement 0.000797 0.001200 YES Predicted change in Energy=-9.136402D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2023 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5264 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1069 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2023 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1069 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.6703 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 123.094 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 116.695 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 119.6703 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 116.695 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 123.0938 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -126.0 -DE/DX = -0.0062 ! ! D2 D(1,2,3,6) 45.8271 -DE/DX = -0.0021 ! ! D3 D(5,2,3,4) 45.828 -DE/DX = -0.0021 ! ! D4 D(5,2,3,6) -142.3449 -DE/DX = 0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01240612 RMS(Int)= 0.00817078 Iteration 2 RMS(Cart)= 0.00016921 RMS(Int)= 0.00816874 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00816874 Iteration 1 RMS(Cart)= 0.00315760 RMS(Int)= 0.00207779 Iteration 2 RMS(Cart)= 0.00080417 RMS(Int)= 0.00226649 Iteration 3 RMS(Cart)= 0.00020489 RMS(Int)= 0.00236804 Iteration 4 RMS(Cart)= 0.00005221 RMS(Int)= 0.00239677 Iteration 5 RMS(Cart)= 0.00001330 RMS(Int)= 0.00240427 Iteration 6 RMS(Cart)= 0.00000339 RMS(Int)= 0.00240619 Iteration 7 RMS(Cart)= 0.00000086 RMS(Int)= 0.00240668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.763484 -0.859529 1.241401 2 6 0 0.037483 0.031550 1.141027 3 6 0 1.338166 -0.031551 1.937264 4 8 0 1.613077 0.859531 2.696242 5 1 0 -0.188817 0.991111 0.637778 6 1 0 1.889271 -0.991113 1.909930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202349 0.000000 3 C 2.363621 1.526352 0.000000 4 O 3.274106 2.363629 1.202352 0.000000 5 H 2.029648 1.106900 2.250817 2.738869 0.000000 6 H 2.738860 2.250816 1.106898 2.029644 3.141024 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 41.2278668 5.0147211 4.8277993 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5587643724 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.47D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003692 0.002938 0.006038 Rot= 1.000000 -0.000292 0.000000 0.000478 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.894972128 A.U. after 11 cycles NFock= 11 Conv=0.84D-09 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002976169 -0.002751487 -0.003968646 2 6 -0.003365078 0.006799651 0.005156597 3 6 -0.003059690 -0.006795450 0.005345109 4 8 0.002179054 0.002747928 -0.004458794 5 1 0.000296081 -0.000452465 -0.001244394 6 1 0.000973466 0.000451823 -0.000829871 ------------------------------------------------------------------- Cartesian Forces: Max 0.006799651 RMS 0.003623224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008884554 RMS 0.002754469 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95400 R2 0.03152 0.21901 R3 0.02815 0.00836 0.31491 R4 -0.04804 0.05672 0.00761 0.98052 R5 0.01801 0.00284 -0.00896 0.01154 0.32130 A1 0.03322 0.00221 -0.01194 -0.01471 0.00239 A2 0.02164 -0.01565 -0.00590 0.00897 -0.00340 A3 -0.03189 0.00430 0.01027 -0.00047 0.00021 A4 -0.01104 0.00953 -0.00112 0.03698 -0.01623 A5 -0.00633 0.00395 0.00065 -0.02730 0.00929 A6 0.01308 -0.01729 -0.00382 0.01534 -0.00449 D1 0.00521 -0.00245 -0.00095 0.00596 -0.00114 D2 0.00208 -0.00106 -0.00005 -0.00130 0.00105 D3 0.00061 0.00025 -0.00046 0.00401 -0.00163 D4 -0.00251 0.00165 0.00044 -0.00325 0.00056 A1 A2 A3 A4 A5 A1 0.16697 A2 -0.01073 0.16559 A3 0.03558 0.00886 0.13576 A4 -0.00438 0.00024 -0.00888 0.16655 A5 -0.01204 0.00055 -0.00155 0.03586 0.13933 A6 -0.00006 0.00749 -0.00000 -0.01242 0.01064 D1 0.01865 -0.00387 -0.01346 0.01882 -0.01395 D2 0.01210 -0.00289 -0.01230 -0.00663 0.00677 D3 -0.00724 0.00112 0.00646 0.01141 -0.01314 D4 -0.01380 0.00210 0.00762 -0.01404 0.00758 A6 D1 D2 D3 D4 A6 0.16819 D1 -0.00412 0.03292 D2 0.00110 -0.00055 0.03411 D3 -0.00312 0.00127 -0.03123 0.03538 D4 0.00209 -0.02787 -0.00089 -0.00145 0.02986 ITU= 0 Eigenvalues --- 0.01793 0.05349 0.11163 0.11306 0.16909 Eigenvalues --- 0.18128 0.22733 0.30914 0.32918 0.92713 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.99708980D-04 EMin= 1.79289513D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02189422 RMS(Int)= 0.00048898 Iteration 2 RMS(Cart)= 0.00039809 RMS(Int)= 0.00015355 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015355 Iteration 1 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27211 -0.00027 0.00000 -0.00005 -0.00005 2.27206 R2 2.88439 0.00026 0.00000 0.00074 0.00074 2.88513 R3 2.09174 0.00011 0.00000 0.00015 0.00015 2.09188 R4 2.27212 -0.00028 0.00000 -0.00005 -0.00005 2.27206 R5 2.09173 0.00011 0.00000 0.00015 0.00015 2.09188 A1 2.08689 -0.00065 0.00000 -0.00016 -0.00040 2.08649 A2 2.14626 0.00052 0.00000 0.00134 0.00109 2.14735 A3 2.03446 0.00128 0.00000 0.00553 0.00529 2.03974 A4 2.08690 -0.00065 0.00000 -0.00017 -0.00041 2.08649 A5 2.03446 0.00128 0.00000 0.00553 0.00529 2.03975 A6 2.14625 0.00052 0.00000 0.00134 0.00110 2.14735 D1 -2.13628 -0.00888 0.00000 0.00000 0.00000 -2.13628 D2 0.82225 -0.00218 0.00000 0.03913 0.03914 0.86139 D3 0.82225 -0.00218 0.00000 0.03915 0.03916 0.86141 D4 -2.50240 0.00453 0.00000 0.07828 0.07830 -2.42410 Item Value Threshold Converged? Maximum Force 0.001603 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.040167 0.001800 NO RMS Displacement 0.021881 0.001200 NO Predicted change in Energy=-1.005213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.772701 -0.853668 1.249774 2 6 0 0.031252 0.034872 1.151107 3 6 0 1.332026 -0.034872 1.947394 4 8 0 1.609806 0.853672 2.708254 5 1 0 -0.177953 0.981367 0.616523 6 1 0 1.903266 -0.981370 1.890589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202323 0.000000 3 C 2.363679 1.526745 0.000000 4 O 3.273914 2.363678 1.202323 0.000000 5 H 2.030292 1.106978 2.254772 2.754583 0.000000 6 H 2.754587 2.254776 1.106977 2.030289 3.131621 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 41.1281852 5.0091532 4.8293024 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5328399962 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.49D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.009391 0.008707 0.015362 Rot= 0.999999 -0.000865 -0.000000 0.001413 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.895074482 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001921612 -0.002109951 -0.003341857 2 6 -0.001871139 0.003755971 0.003414415 3 6 -0.002190652 -0.003755709 0.003221567 4 8 0.002102664 0.002109487 -0.003232029 5 1 0.000016387 -0.000009635 -0.000032207 6 1 0.000021128 0.000009836 -0.000029888 ------------------------------------------------------------------- Cartesian Forces: Max 0.003755971 RMS 0.002323575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006507678 RMS 0.001944133 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 67 out of 101 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= -1.02D-04 DEPred=-1.01D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.62D-02 DXNew= 7.0376D-01 2.8861D-01 Trust test= 1.02D+00 RLast= 9.62D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95400 R2 0.03152 0.21902 R3 0.02816 0.00835 0.31490 R4 -0.04804 0.05672 0.00762 0.98051 R5 0.01802 0.00284 -0.00897 0.01155 0.32129 A1 0.03325 0.00216 -0.01193 -0.01469 0.00240 A2 0.02163 -0.01563 -0.00591 0.00896 -0.00341 A3 -0.03191 0.00434 0.01025 -0.00048 0.00019 A4 -0.01101 0.00949 -0.00110 0.03701 -0.01622 A5 -0.00634 0.00399 0.00063 -0.02732 0.00927 A6 0.01307 -0.01727 -0.00382 0.01533 -0.00449 D1 0.00530 -0.00259 -0.00092 0.00604 -0.00111 D2 0.00213 -0.00110 -0.00007 -0.00125 0.00103 D3 0.00066 0.00021 -0.00048 0.00406 -0.00165 D4 -0.00250 0.00170 0.00037 -0.00323 0.00050 A1 A2 A3 A4 A5 A1 0.16719 A2 -0.01082 0.16563 A3 0.03536 0.00895 0.13595 A4 -0.00416 0.00015 -0.00909 0.16677 A5 -0.01226 0.00064 -0.00135 0.03564 0.13955 A6 -0.00016 0.00753 0.00010 -0.01252 0.01074 D1 0.01928 -0.00413 -0.01408 0.01944 -0.01460 D2 0.01225 -0.00295 -0.01249 -0.00648 0.00658 D3 -0.00709 0.00106 0.00627 0.01156 -0.01333 D4 -0.01412 0.00224 0.00786 -0.01436 0.00785 A6 D1 D2 D3 D4 A6 0.16824 D1 -0.00440 0.03471 D2 0.00104 -0.00014 0.03412 D3 -0.00318 0.00168 -0.03123 0.03538 D4 0.00225 -0.02884 -0.00130 -0.00186 0.03001 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01735 0.05302 0.11170 0.11338 0.16945 Eigenvalues --- 0.18122 0.22736 0.30912 0.32918 0.92713 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.62431035D-08 EMin= 1.73503902D-02 Quartic linear search produced a step of 0.02964. Iteration 1 RMS(Cart)= 0.00087197 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000475 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27206 0.00000 -0.00000 -0.00001 -0.00001 2.27205 R2 2.88513 -0.00000 0.00002 -0.00006 -0.00004 2.88509 R3 2.09188 0.00000 0.00000 0.00003 0.00004 2.09192 R4 2.27206 -0.00000 -0.00000 -0.00001 -0.00001 2.27205 R5 2.09188 0.00000 0.00000 0.00003 0.00004 2.09192 A1 2.08649 0.00021 -0.00001 0.00040 0.00038 2.08687 A2 2.14735 0.00019 0.00003 -0.00002 0.00000 2.14736 A3 2.03974 0.00019 0.00016 -0.00033 -0.00018 2.03956 A4 2.08649 0.00021 -0.00001 0.00041 0.00039 2.08687 A5 2.03975 0.00019 0.00016 -0.00034 -0.00019 2.03956 A6 2.14735 0.00019 0.00003 -0.00003 -0.00000 2.14735 D1 -2.13628 -0.00651 0.00000 0.00000 0.00000 -2.13628 D2 0.86139 -0.00215 0.00116 0.00033 0.00149 0.86288 D3 0.86141 -0.00215 0.00116 0.00031 0.00147 0.86288 D4 -2.42410 0.00220 0.00232 0.00063 0.00295 -2.42115 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001567 0.001800 YES RMS Displacement 0.000872 0.001200 YES Predicted change in Energy=-1.055733D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2023 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R3 R(2,5) 1.107 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2023 -DE/DX = 0.0 ! ! R5 R(3,6) 1.107 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.547 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 123.0343 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 116.8687 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 119.5469 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 116.8691 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 123.034 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -122.4 -DE/DX = -0.0065 ! ! D2 D(1,2,3,6) 49.3543 -DE/DX = -0.0022 ! ! D3 D(5,2,3,4) 49.355 -DE/DX = -0.0022 ! ! D4 D(5,2,3,6) -138.8907 -DE/DX = 0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01242708 RMS(Int)= 0.00817149 Iteration 2 RMS(Cart)= 0.00016744 RMS(Int)= 0.00816947 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00816947 Iteration 1 RMS(Cart)= 0.00316324 RMS(Int)= 0.00207838 Iteration 2 RMS(Cart)= 0.00080576 RMS(Int)= 0.00226715 Iteration 3 RMS(Cart)= 0.00020534 RMS(Int)= 0.00236876 Iteration 4 RMS(Cart)= 0.00005233 RMS(Int)= 0.00239752 Iteration 5 RMS(Cart)= 0.00001334 RMS(Int)= 0.00240502 Iteration 6 RMS(Cart)= 0.00000340 RMS(Int)= 0.00240695 Iteration 7 RMS(Cart)= 0.00000087 RMS(Int)= 0.00240744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.775971 -0.844856 1.267432 2 6 0 0.037551 0.031319 1.140541 3 6 0 1.338567 -0.031321 1.936982 4 8 0 1.595572 0.844860 2.719201 5 1 0 -0.177439 0.979710 0.611597 6 1 0 1.907416 -0.979712 1.887889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202332 0.000000 3 C 2.362500 1.526723 0.000000 4 O 3.253766 2.362508 1.202336 0.000000 5 H 2.029138 1.107000 2.253243 2.757489 0.000000 6 H 2.757484 2.253244 1.106998 2.029135 3.132870 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 40.0575570 5.0344319 4.8781691 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6082461284 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.50D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003671 0.003293 0.006006 Rot= 1.000000 -0.000327 0.000000 0.000535 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.894415042 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003016516 -0.003009956 -0.004076743 2 6 -0.003423360 0.007320501 0.005263231 3 6 -0.003127940 -0.007316003 0.005445535 4 8 0.002256918 0.003006220 -0.004544111 5 1 0.000286182 -0.000501426 -0.001259928 6 1 0.000991684 0.000500664 -0.000827983 ------------------------------------------------------------------- Cartesian Forces: Max 0.007320501 RMS 0.003795991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009243062 RMS 0.002859859 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95400 R2 0.03152 0.21902 R3 0.02816 0.00835 0.31490 R4 -0.04804 0.05672 0.00762 0.98051 R5 0.01802 0.00284 -0.00897 0.01155 0.32129 A1 0.03325 0.00216 -0.01193 -0.01469 0.00240 A2 0.02163 -0.01563 -0.00591 0.00896 -0.00341 A3 -0.03191 0.00434 0.01025 -0.00048 0.00019 A4 -0.01101 0.00949 -0.00110 0.03701 -0.01622 A5 -0.00634 0.00399 0.00063 -0.02732 0.00927 A6 0.01307 -0.01727 -0.00382 0.01533 -0.00449 D1 0.00530 -0.00259 -0.00092 0.00604 -0.00111 D2 0.00213 -0.00110 -0.00007 -0.00125 0.00103 D3 0.00066 0.00021 -0.00048 0.00406 -0.00165 D4 -0.00250 0.00170 0.00037 -0.00323 0.00050 A1 A2 A3 A4 A5 A1 0.16719 A2 -0.01082 0.16563 A3 0.03536 0.00895 0.13595 A4 -0.00416 0.00015 -0.00909 0.16677 A5 -0.01226 0.00064 -0.00135 0.03564 0.13955 A6 -0.00016 0.00753 0.00010 -0.01252 0.01074 D1 0.01928 -0.00413 -0.01408 0.01944 -0.01460 D2 0.01225 -0.00295 -0.01249 -0.00648 0.00658 D3 -0.00709 0.00106 0.00627 0.01156 -0.01333 D4 -0.01412 0.00224 0.00786 -0.01436 0.00785 A6 D1 D2 D3 D4 A6 0.16824 D1 -0.00440 0.03471 D2 0.00104 -0.00014 0.03412 D3 -0.00318 0.00168 -0.03123 0.03538 D4 0.00225 -0.02884 -0.00130 -0.00186 0.03001 ITU= 0 Eigenvalues --- 0.01746 0.05350 0.11181 0.11344 0.16946 Eigenvalues --- 0.18129 0.22734 0.30912 0.32918 0.92712 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.11530108D-04 EMin= 1.74567388D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02293602 RMS(Int)= 0.00053414 Iteration 2 RMS(Cart)= 0.00043384 RMS(Int)= 0.00016890 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016890 Iteration 1 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27208 -0.00028 0.00000 -0.00008 -0.00008 2.27200 R2 2.88509 0.00030 0.00000 0.00088 0.00088 2.88597 R3 2.09193 0.00012 0.00000 0.00021 0.00021 2.09213 R4 2.27209 -0.00028 0.00000 -0.00008 -0.00008 2.27200 R5 2.09192 0.00012 0.00000 0.00021 0.00021 2.09213 A1 2.08476 -0.00062 0.00000 0.00040 0.00013 2.08490 A2 2.14521 0.00051 0.00000 0.00128 0.00101 2.14621 A3 2.03746 0.00130 0.00000 0.00539 0.00513 2.04259 A4 2.08477 -0.00062 0.00000 0.00039 0.00012 2.08489 A5 2.03746 0.00130 0.00000 0.00540 0.00513 2.04260 A6 2.14520 0.00051 0.00000 0.00128 0.00101 2.14621 D1 -2.07345 -0.00924 0.00000 0.00000 0.00000 -2.07345 D2 0.88394 -0.00228 0.00000 0.04102 0.04103 0.92497 D3 0.88393 -0.00228 0.00000 0.04104 0.04105 0.92498 D4 -2.44186 0.00468 0.00000 0.08206 0.08208 -2.35978 Item Value Threshold Converged? Maximum Force 0.001635 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.041195 0.001800 NO RMS Displacement 0.022923 0.001200 NO Predicted change in Energy=-1.065491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.785944 -0.838380 1.275696 2 6 0 0.031053 0.034814 1.151003 3 6 0 1.332209 -0.034816 1.947523 4 8 0 1.592742 0.838386 2.731837 5 1 0 -0.165996 0.968576 0.589797 6 1 0 1.921632 -0.968580 1.867785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202290 0.000000 3 C 2.362973 1.527187 0.000000 4 O 3.254234 2.362971 1.202292 0.000000 5 H 2.029750 1.107109 2.257174 2.774606 0.000000 6 H 2.774615 2.257181 1.107110 2.029749 3.121541 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 39.9843248 5.0263132 4.8783033 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5751147875 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.52D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.009679 0.009794 0.015840 Rot= 0.999998 -0.000973 -0.000000 0.001590 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.894523564 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001940545 -0.002301750 -0.003393546 2 6 -0.001886071 0.004089603 0.003470817 3 6 -0.002233361 -0.004088337 0.003261534 4 8 0.002139660 0.002300185 -0.003273377 5 1 0.000017477 -0.000010498 -0.000033801 6 1 0.000021750 0.000010798 -0.000031626 ------------------------------------------------------------------- Cartesian Forces: Max 0.004089603 RMS 0.002424823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006724298 RMS 0.002008804 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 68 out of 101 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= -1.09D-04 DEPred=-1.07D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 7.0376D-01 3.0242D-01 Trust test= 1.02D+00 RLast= 1.01D-01 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95400 R2 0.03152 0.21903 R3 0.02817 0.00834 0.31489 R4 -0.04805 0.05672 0.00763 0.98050 R5 0.01803 0.00283 -0.00898 0.01156 0.32129 A1 0.03328 0.00211 -0.01191 -0.01466 0.00241 A2 0.02161 -0.01561 -0.00591 0.00894 -0.00341 A3 -0.03193 0.00438 0.01022 -0.00049 0.00016 A4 -0.01098 0.00944 -0.00109 0.03703 -0.01621 A5 -0.00637 0.00404 0.00060 -0.02733 0.00925 A6 0.01305 -0.01724 -0.00382 0.01531 -0.00449 D1 0.00540 -0.00274 -0.00089 0.00612 -0.00108 D2 0.00218 -0.00116 -0.00009 -0.00120 0.00101 D3 0.00071 0.00015 -0.00050 0.00411 -0.00167 D4 -0.00250 0.00174 0.00029 -0.00320 0.00042 A1 A2 A3 A4 A5 A1 0.16741 A2 -0.01092 0.16567 A3 0.03513 0.00906 0.13618 A4 -0.00395 0.00005 -0.00931 0.16698 A5 -0.01251 0.00076 -0.00110 0.03540 0.13982 A6 -0.00026 0.00757 0.00022 -0.01263 0.01087 D1 0.01995 -0.00444 -0.01480 0.02010 -0.01536 D2 0.01241 -0.00301 -0.01270 -0.00632 0.00637 D3 -0.00694 0.00100 0.00607 0.01172 -0.01354 D4 -0.01448 0.00242 0.00817 -0.01470 0.00819 A6 D1 D2 D3 D4 A6 0.16829 D1 -0.00473 0.03678 D2 0.00098 0.00034 0.03413 D3 -0.00324 0.00216 -0.03121 0.03540 D4 0.00246 -0.02996 -0.00175 -0.00230 0.03023 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01687 0.05301 0.11179 0.11391 0.16984 Eigenvalues --- 0.18122 0.22736 0.30910 0.32918 0.92712 Eigenvalues --- 1.021191000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.99874068D-08 EMin= 1.68699494D-02 Quartic linear search produced a step of 0.03094. Iteration 1 RMS(Cart)= 0.00095892 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000546 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27200 0.00000 -0.00000 -0.00001 -0.00002 2.27198 R2 2.88597 -0.00000 0.00003 -0.00007 -0.00004 2.88592 R3 2.09213 0.00001 0.00001 0.00004 0.00005 2.09218 R4 2.27200 -0.00000 -0.00000 -0.00001 -0.00001 2.27199 R5 2.09213 0.00000 0.00001 0.00004 0.00004 2.09218 A1 2.08490 0.00022 0.00000 0.00044 0.00043 2.08533 A2 2.14621 0.00019 0.00003 -0.00002 0.00000 2.14622 A3 2.04259 0.00019 0.00016 -0.00037 -0.00022 2.04237 A4 2.08489 0.00022 0.00000 0.00045 0.00044 2.08534 A5 2.04260 0.00019 0.00016 -0.00038 -0.00023 2.04237 A6 2.14621 0.00019 0.00003 -0.00002 -0.00000 2.14621 D1 -2.07345 -0.00672 0.00000 0.00000 0.00000 -2.07345 D2 0.92497 -0.00223 0.00127 0.00035 0.00162 0.92659 D3 0.92498 -0.00223 0.00127 0.00033 0.00160 0.92659 D4 -2.35978 0.00227 0.00254 0.00068 0.00322 -2.35655 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001709 0.001800 YES RMS Displacement 0.000959 0.001200 YES Predicted change in Energy=-1.233533D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2023 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5272 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1071 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2023 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1071 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.4559 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 122.969 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 117.0316 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 119.4556 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 117.0322 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 122.9686 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -118.8 -DE/DX = -0.0067 ! ! D2 D(1,2,3,6) 52.997 -DE/DX = -0.0022 ! ! D3 D(5,2,3,4) 52.9976 -DE/DX = -0.0022 ! ! D4 D(5,2,3,6) -135.2054 -DE/DX = 0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01243896 RMS(Int)= 0.00817068 Iteration 2 RMS(Cart)= 0.00016553 RMS(Int)= 0.00816869 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00816869 Iteration 1 RMS(Cart)= 0.00316521 RMS(Int)= 0.00207772 Iteration 2 RMS(Cart)= 0.00080608 RMS(Int)= 0.00226641 Iteration 3 RMS(Cart)= 0.00020537 RMS(Int)= 0.00236795 Iteration 4 RMS(Cart)= 0.00005233 RMS(Int)= 0.00239668 Iteration 5 RMS(Cart)= 0.00001333 RMS(Int)= 0.00240418 Iteration 6 RMS(Cart)= 0.00000340 RMS(Int)= 0.00240610 Iteration 7 RMS(Cart)= 0.00000087 RMS(Int)= 0.00240659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.788943 -0.829056 1.293240 2 6 0 0.037209 0.031009 1.140652 3 6 0 1.338624 -0.031012 1.937337 4 8 0 1.578486 0.829061 2.742491 5 1 0 -0.165670 0.966713 0.584732 6 1 0 1.925990 -0.966716 1.865190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202298 0.000000 3 C 2.361837 1.527165 0.000000 4 O 3.233326 2.361844 1.202303 0.000000 5 H 2.028605 1.107136 2.255636 2.777940 0.000000 6 H 2.777938 2.255638 1.107134 2.028603 3.122941 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 38.9460111 5.0521172 4.9297308 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6529667314 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.54D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003646 0.003675 0.005966 Rot= 1.000000 -0.000365 0.000000 0.000597 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.893843506 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003023802 -0.003249308 -0.004140249 2 6 -0.003451598 0.007803366 0.005321825 3 6 -0.003167104 -0.007798107 0.005498095 4 8 0.002309977 0.003244966 -0.004580190 5 1 0.000277957 -0.000554565 -0.001272879 6 1 0.001006966 0.000553649 -0.000826602 ------------------------------------------------------------------- Cartesian Forces: Max 0.007803366 RMS 0.003943305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009525300 RMS 0.002942523 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95400 R2 0.03152 0.21903 R3 0.02817 0.00834 0.31489 R4 -0.04805 0.05672 0.00763 0.98050 R5 0.01803 0.00283 -0.00898 0.01156 0.32129 A1 0.03328 0.00211 -0.01191 -0.01466 0.00241 A2 0.02161 -0.01561 -0.00591 0.00894 -0.00341 A3 -0.03193 0.00438 0.01022 -0.00049 0.00016 A4 -0.01098 0.00944 -0.00109 0.03703 -0.01621 A5 -0.00637 0.00404 0.00060 -0.02733 0.00925 A6 0.01305 -0.01724 -0.00382 0.01531 -0.00449 D1 0.00540 -0.00274 -0.00089 0.00612 -0.00108 D2 0.00218 -0.00116 -0.00009 -0.00120 0.00101 D3 0.00071 0.00015 -0.00050 0.00411 -0.00167 D4 -0.00250 0.00174 0.00029 -0.00320 0.00042 A1 A2 A3 A4 A5 A1 0.16741 A2 -0.01092 0.16567 A3 0.03513 0.00906 0.13618 A4 -0.00395 0.00005 -0.00931 0.16698 A5 -0.01251 0.00076 -0.00110 0.03540 0.13982 A6 -0.00026 0.00757 0.00022 -0.01263 0.01087 D1 0.01995 -0.00444 -0.01480 0.02010 -0.01536 D2 0.01241 -0.00301 -0.01270 -0.00632 0.00637 D3 -0.00694 0.00100 0.00607 0.01172 -0.01354 D4 -0.01448 0.00242 0.00817 -0.01470 0.00819 A6 D1 D2 D3 D4 A6 0.16829 D1 -0.00473 0.03678 D2 0.00098 0.00034 0.03413 D3 -0.00324 0.00216 -0.03121 0.03540 D4 0.00246 -0.02996 -0.00175 -0.00230 0.03023 ITU= 0 Eigenvalues --- 0.01698 0.05349 0.11192 0.11395 0.16986 Eigenvalues --- 0.18129 0.22735 0.30910 0.32918 0.92712 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.24748928D-04 EMin= 1.69754629D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02412555 RMS(Int)= 0.00058760 Iteration 2 RMS(Cart)= 0.00047634 RMS(Int)= 0.00018685 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018685 Iteration 1 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000511 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27201 -0.00028 0.00000 -0.00011 -0.00011 2.27190 R2 2.88592 0.00034 0.00000 0.00101 0.00101 2.88693 R3 2.09218 0.00012 0.00000 0.00028 0.00028 2.09246 R4 2.27202 -0.00029 0.00000 -0.00011 -0.00011 2.27191 R5 2.09218 0.00012 0.00000 0.00028 0.00028 2.09246 A1 2.08324 -0.00059 0.00000 0.00109 0.00079 2.08403 A2 2.14408 0.00050 0.00000 0.00119 0.00089 2.14497 A3 2.04028 0.00131 0.00000 0.00512 0.00482 2.04510 A4 2.08325 -0.00059 0.00000 0.00108 0.00078 2.08403 A5 2.04029 0.00131 0.00000 0.00512 0.00483 2.04512 A6 2.14407 0.00050 0.00000 0.00119 0.00089 2.14496 D1 -2.01062 -0.00953 0.00000 0.00000 0.00000 -2.01062 D2 0.94765 -0.00236 0.00000 0.04315 0.04316 0.99081 D3 0.94764 -0.00236 0.00000 0.04316 0.04318 0.99082 D4 -2.37727 0.00480 0.00000 0.08631 0.08634 -2.29093 Item Value Threshold Converged? Maximum Force 0.001670 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.042221 0.001800 NO RMS Displacement 0.024113 0.001200 NO Predicted change in Energy=-1.133173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.799769 -0.821910 1.301344 2 6 0 0.030410 0.034677 1.151550 3 6 0 1.332014 -0.034679 1.948344 4 8 0 1.576188 0.821917 2.755814 5 1 0 -0.153510 0.953993 0.562390 6 1 0 1.940363 -0.953996 1.844201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202239 0.000000 3 C 2.362804 1.527699 0.000000 4 O 3.234629 2.362804 1.202242 0.000000 5 H 2.029171 1.107284 2.259452 2.796499 0.000000 6 H 2.796510 2.259461 1.107284 2.029170 3.109303 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 38.9037129 5.0409520 4.9280803 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6115533059 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.56D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.009991 0.011001 0.016359 Rot= 0.999998 -0.001093 -0.000000 0.001786 Ang= -0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.893958909 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001927736 -0.002465788 -0.003393004 2 6 -0.001870355 0.004372736 0.003474113 3 6 -0.002242718 -0.004370090 0.003250361 4 8 0.002144475 0.002462884 -0.003263064 5 1 0.000019370 -0.000011280 -0.000034667 6 1 0.000021493 0.000011537 -0.000033739 ------------------------------------------------------------------- Cartesian Forces: Max 0.004372736 RMS 0.002494496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006846956 RMS 0.002045283 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 69 out of 101 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= -1.15D-04 DEPred=-1.13D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 7.0376D-01 3.1795D-01 Trust test= 1.02D+00 RLast= 1.06D-01 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95400 R2 0.03152 0.21904 R3 0.02818 0.00833 0.31488 R4 -0.04805 0.05672 0.00764 0.98049 R5 0.01804 0.00282 -0.00899 0.01157 0.32128 A1 0.03332 0.00205 -0.01190 -0.01464 0.00243 A2 0.02159 -0.01558 -0.00591 0.00893 -0.00341 A3 -0.03197 0.00444 0.01020 -0.00051 0.00014 A4 -0.01095 0.00939 -0.00108 0.03705 -0.01619 A5 -0.00641 0.00411 0.00058 -0.02736 0.00923 A6 0.01302 -0.01721 -0.00382 0.01529 -0.00449 D1 0.00553 -0.00294 -0.00084 0.00620 -0.00103 D2 0.00224 -0.00122 -0.00011 -0.00115 0.00099 D3 0.00077 0.00009 -0.00052 0.00417 -0.00169 D4 -0.00252 0.00180 0.00021 -0.00318 0.00034 A1 A2 A3 A4 A5 A1 0.16763 A2 -0.01103 0.16572 A3 0.03487 0.00919 0.13648 A4 -0.00374 -0.00005 -0.00956 0.16718 A5 -0.01278 0.00089 -0.00078 0.03514 0.14016 A6 -0.00038 0.00763 0.00036 -0.01274 0.01101 D1 0.02067 -0.00478 -0.01566 0.02080 -0.01627 D2 0.01257 -0.00307 -0.01293 -0.00615 0.00614 D3 -0.00677 0.00094 0.00584 0.01188 -0.01377 D4 -0.01487 0.00264 0.00856 -0.01507 0.00864 A6 D1 D2 D3 D4 A6 0.16834 D1 -0.00510 0.03918 D2 0.00091 0.00089 0.03416 D3 -0.00331 0.00270 -0.03118 0.03543 D4 0.00271 -0.03126 -0.00224 -0.00279 0.03055 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01638 0.05298 0.11184 0.11456 0.17028 Eigenvalues --- 0.18122 0.22736 0.30908 0.32918 0.92712 Eigenvalues --- 1.021181000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01064811D-07 EMin= 1.63836900D-02 Quartic linear search produced a step of 0.03196. Iteration 1 RMS(Cart)= 0.00105670 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000625 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27190 0.00000 -0.00000 -0.00001 -0.00002 2.27188 R2 2.88693 -0.00000 0.00003 -0.00008 -0.00005 2.88689 R3 2.09246 0.00001 0.00001 0.00005 0.00006 2.09252 R4 2.27191 -0.00000 -0.00000 -0.00001 -0.00001 2.27189 R5 2.09246 0.00001 0.00001 0.00004 0.00005 2.09252 A1 2.08403 0.00022 0.00003 0.00049 0.00050 2.08454 A2 2.14497 0.00019 0.00003 -0.00002 0.00000 2.14497 A3 2.04510 0.00018 0.00015 -0.00042 -0.00028 2.04482 A4 2.08403 0.00022 0.00003 0.00050 0.00051 2.08454 A5 2.04512 0.00018 0.00015 -0.00043 -0.00029 2.04483 A6 2.14496 0.00019 0.00003 -0.00002 -0.00000 2.14496 D1 -2.01062 -0.00685 0.00000 0.00000 0.00000 -2.01062 D2 0.99081 -0.00226 0.00138 0.00038 0.00176 0.99257 D3 0.99082 -0.00227 0.00138 0.00037 0.00175 0.99257 D4 -2.29093 0.00232 0.00276 0.00075 0.00351 -2.28742 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001870 0.001800 NO RMS Displacement 0.001057 0.001200 YES Predicted change in Energy=-1.450391D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.800382 -0.821713 1.301482 2 6 0 0.030105 0.034629 1.152067 3 6 0 1.331689 -0.034632 1.948854 4 8 0 1.576349 0.821718 2.756426 5 1 0 -0.152803 0.953344 0.561601 6 1 0 1.940739 -0.953346 1.843211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202229 0.000000 3 C 2.363115 1.527674 0.000000 4 O 3.235209 2.363123 1.202234 0.000000 5 H 2.029189 1.107313 2.259267 2.797240 0.000000 6 H 2.797239 2.259270 1.107311 2.029186 3.108201 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 38.9225438 5.0391376 4.9268256 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6066349872 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.56D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000397 0.000426 0.000655 Rot= 1.000000 -0.000042 0.000000 0.000069 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.893959040 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001925788 -0.002448116 -0.003346871 2 6 -0.001851146 0.004360864 0.003388734 3 6 -0.002173185 -0.004354623 0.003194767 4 8 0.002102489 0.002442919 -0.003242400 5 1 -0.000009960 -0.000000780 -0.000001903 6 1 0.000006014 -0.000000264 0.000007674 ------------------------------------------------------------------- Cartesian Forces: Max 0.004360864 RMS 0.002467844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006758630 RMS 0.002018727 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.31D-07 DEPred=-1.45D-07 R= 9.02D-01 Trust test= 9.02D-01 RLast= 4.38D-03 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95405 R2 0.03134 0.21954 R3 0.02820 0.00823 0.31481 R4 -0.04792 0.05638 0.00777 0.98068 R5 0.01804 0.00277 -0.00906 0.01167 0.32120 A1 0.03373 0.00059 -0.01200 -0.01339 0.00221 A2 0.02158 -0.01553 -0.00589 0.00888 -0.00338 A3 -0.03227 0.00534 0.01003 -0.00111 0.00004 A4 -0.01050 0.00785 -0.00113 0.03833 -0.01637 A5 -0.00670 0.00500 0.00047 -0.02800 0.00919 A6 0.01302 -0.01716 -0.00377 0.01521 -0.00443 D1 0.00477 -0.00008 -0.00041 0.00360 -0.00040 D2 0.00220 -0.00113 -0.00018 -0.00117 0.00093 D3 0.00071 0.00022 -0.00058 0.00411 -0.00174 D4 -0.00186 -0.00083 -0.00035 -0.00067 -0.00041 A1 A2 A3 A4 A5 A1 0.17023 A2 -0.01100 0.16571 A3 0.03230 0.00926 0.13806 A4 -0.00079 -0.00004 -0.01227 0.17048 A5 -0.01511 0.00095 0.00079 0.03266 0.14168 A6 -0.00025 0.00761 0.00045 -0.01264 0.01106 D1 0.01656 -0.00492 -0.01063 0.01593 -0.01187 D2 0.01209 -0.00305 -0.01277 -0.00663 0.00633 D3 -0.00733 0.00096 0.00608 0.01132 -0.01351 D4 -0.01180 0.00283 0.00393 -0.01124 0.00469 A6 D1 D2 D3 D4 A6 0.16830 D1 -0.00551 0.04476 D2 0.00096 0.00197 0.03415 D3 -0.00327 0.00390 -0.03118 0.03544 D4 0.00320 -0.03456 -0.00333 -0.00397 0.03158 ITU= 0 1 0 Eigenvalues --- 0.01662 0.05296 0.11196 0.11969 0.17359 Eigenvalues --- 0.18122 0.22718 0.30902 0.32918 0.92745 Eigenvalues --- 1.021201000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.86271350D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90902 0.09098 Iteration 1 RMS(Cart)= 0.00012811 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27188 -0.00000 0.00000 0.00000 0.00001 2.27189 R2 2.88689 0.00001 0.00000 0.00004 0.00004 2.88693 R3 2.09252 0.00000 -0.00001 -0.00000 -0.00001 2.09251 R4 2.27189 -0.00001 0.00000 -0.00001 -0.00000 2.27189 R5 2.09252 0.00000 -0.00000 0.00000 -0.00000 2.09251 A1 2.08454 0.00018 -0.00005 -0.00008 -0.00013 2.08441 A2 2.14497 0.00019 -0.00000 -0.00003 -0.00003 2.14494 A3 2.04482 0.00021 0.00003 0.00011 0.00014 2.04496 A4 2.08454 0.00018 -0.00005 -0.00008 -0.00013 2.08441 A5 2.04483 0.00021 0.00003 0.00011 0.00013 2.04496 A6 2.14496 0.00019 0.00000 -0.00002 -0.00002 2.14494 D1 -2.01062 -0.00676 -0.00000 0.00000 -0.00000 -2.01062 D2 0.99257 -0.00226 -0.00016 0.00001 -0.00015 0.99242 D3 0.99257 -0.00226 -0.00016 0.00002 -0.00014 0.99243 D4 -2.28742 0.00223 -0.00032 0.00003 -0.00029 -2.28771 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000236 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-6.091272D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2022 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5277 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1073 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2022 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1073 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.4353 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 122.8978 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 117.1598 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 119.4355 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 117.1602 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 122.8972 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -115.2 -DE/DX = -0.0068 ! ! D2 D(1,2,3,6) 56.8702 -DE/DX = -0.0023 ! ! D3 D(5,2,3,4) 56.87 -DE/DX = -0.0023 ! ! D4 D(5,2,3,6) -131.0597 -DE/DX = 0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01244042 RMS(Int)= 0.00816829 Iteration 2 RMS(Cart)= 0.00016348 RMS(Int)= 0.00816634 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00816634 Iteration 1 RMS(Cart)= 0.00316317 RMS(Int)= 0.00207582 Iteration 2 RMS(Cart)= 0.00080502 RMS(Int)= 0.00226425 Iteration 3 RMS(Cart)= 0.00020496 RMS(Int)= 0.00236559 Iteration 4 RMS(Cart)= 0.00005219 RMS(Int)= 0.00239425 Iteration 5 RMS(Cart)= 0.00001329 RMS(Int)= 0.00240172 Iteration 6 RMS(Cart)= 0.00000338 RMS(Int)= 0.00240363 Iteration 7 RMS(Cart)= 0.00000086 RMS(Int)= 0.00240412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.802452 -0.812083 1.318734 2 6 0 0.036439 0.030655 1.141375 3 6 0 1.338334 -0.030654 1.938351 4 8 0 1.561925 0.812087 2.766116 5 1 0 -0.153502 0.951973 0.557224 6 1 0 1.944954 -0.951978 1.841842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202248 0.000000 3 C 2.361678 1.527698 0.000000 4 O 3.212962 2.361679 1.202249 0.000000 5 H 2.028035 1.107311 2.258018 2.800262 0.000000 6 H 2.800259 2.258019 1.107311 2.028034 3.111075 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 37.8978020 5.0673509 4.9820898 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6919636684 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.57D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003183 0.003649 0.005206 Rot= 1.000000 -0.000363 -0.000000 0.000592 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.893266330 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002988221 -0.003455339 -0.004153626 2 6 -0.003439674 0.008202031 0.005329622 3 6 -0.003182389 -0.008202118 0.005487483 4 8 0.002340274 0.003455461 -0.004550362 5 1 0.000282167 -0.000610637 -0.001279722 6 1 0.001011401 0.000610602 -0.000833395 ------------------------------------------------------------------- Cartesian Forces: Max 0.008202118 RMS 0.004051400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009708834 RMS 0.002994377 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95405 R2 0.03134 0.21954 R3 0.02820 0.00823 0.31481 R4 -0.04792 0.05638 0.00777 0.98068 R5 0.01804 0.00277 -0.00906 0.01167 0.32120 A1 0.03373 0.00059 -0.01200 -0.01339 0.00221 A2 0.02158 -0.01553 -0.00589 0.00888 -0.00338 A3 -0.03227 0.00534 0.01003 -0.00111 0.00004 A4 -0.01050 0.00785 -0.00113 0.03833 -0.01637 A5 -0.00670 0.00500 0.00047 -0.02800 0.00919 A6 0.01302 -0.01716 -0.00377 0.01521 -0.00443 D1 0.00477 -0.00008 -0.00041 0.00360 -0.00040 D2 0.00220 -0.00113 -0.00018 -0.00117 0.00093 D3 0.00071 0.00022 -0.00058 0.00411 -0.00174 D4 -0.00186 -0.00083 -0.00035 -0.00067 -0.00041 A1 A2 A3 A4 A5 A1 0.17023 A2 -0.01100 0.16571 A3 0.03230 0.00926 0.13806 A4 -0.00079 -0.00004 -0.01227 0.17048 A5 -0.01511 0.00095 0.00079 0.03266 0.14168 A6 -0.00025 0.00761 0.00045 -0.01264 0.01106 D1 0.01656 -0.00492 -0.01063 0.01593 -0.01187 D2 0.01209 -0.00305 -0.01277 -0.00663 0.00633 D3 -0.00733 0.00096 0.00608 0.01132 -0.01351 D4 -0.01180 0.00283 0.00393 -0.01124 0.00469 A6 D1 D2 D3 D4 A6 0.16830 D1 -0.00551 0.04476 D2 0.00096 0.00197 0.03415 D3 -0.00327 0.00390 -0.03118 0.03544 D4 0.00320 -0.03456 -0.00333 -0.00397 0.03158 ITU= 0 Eigenvalues --- 0.01671 0.05344 0.11214 0.11969 0.17361 Eigenvalues --- 0.18128 0.22716 0.30902 0.32918 0.92744 Eigenvalues --- 1.021201000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.58801732D-04 EMin= 1.67142622D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02663338 RMS(Int)= 0.00071017 Iteration 2 RMS(Cart)= 0.00056995 RMS(Int)= 0.00022924 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00022924 Iteration 1 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000589 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27192 -0.00028 0.00000 -0.00008 -0.00008 2.27184 R2 2.88693 0.00036 0.00000 0.00202 0.00202 2.88895 R3 2.09251 0.00012 0.00000 0.00036 0.00036 2.09288 R4 2.27192 -0.00028 0.00000 -0.00030 -0.00030 2.27162 R5 2.09252 0.00012 0.00000 0.00044 0.00044 2.09296 A1 2.08236 -0.00053 0.00000 0.00035 -0.00001 2.08235 A2 2.14285 0.00047 0.00000 0.00046 0.00009 2.14294 A3 2.04292 0.00128 0.00000 0.00725 0.00689 2.04981 A4 2.08236 -0.00053 0.00000 0.00029 -0.00007 2.08230 A5 2.04292 0.00128 0.00000 0.00710 0.00674 2.04967 A6 2.14285 0.00047 0.00000 0.00063 0.00026 2.14311 D1 -1.94779 -0.00971 0.00000 0.00000 0.00000 -1.94779 D2 1.01347 -0.00240 0.00000 0.04763 0.04765 1.06112 D3 1.01348 -0.00240 0.00000 0.04786 0.04787 1.06135 D4 -2.30844 0.00491 0.00000 0.09549 0.09552 -2.21292 Item Value Threshold Converged? Maximum Force 0.001711 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.046533 0.001800 NO RMS Displacement 0.026607 0.001200 NO Predicted change in Energy=-1.307616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.814345 -0.803224 1.327494 2 6 0 0.029025 0.035558 1.152945 3 6 0 1.331486 -0.035472 1.950236 4 8 0 1.559506 0.803199 2.780695 5 1 0 -0.141213 0.937088 0.532600 6 1 0 1.961237 -0.937150 1.819673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202205 0.000000 3 C 2.362593 1.528765 0.000000 4 O 3.213652 2.362460 1.202092 0.000000 5 H 2.028213 1.107504 2.263716 2.822110 0.000000 6 H 2.822062 2.263654 1.107545 2.028242 3.096712 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 37.8197097 5.0560243 4.9815928 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6456502809 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.60D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.010779 0.013532 0.017698 Rot= 0.999997 -0.001347 -0.000001 0.002181 Ang= -0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.893387542 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001716183 -0.002503901 -0.003310051 2 6 -0.001614680 0.003875103 0.003333875 3 6 -0.002305847 -0.004018062 0.002845768 4 8 0.002223655 0.002623363 -0.002912988 5 1 0.000185460 0.000066548 0.000140156 6 1 -0.000204770 -0.000043051 -0.000096759 ------------------------------------------------------------------- Cartesian Forces: Max 0.004018062 RMS 0.002343946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006624816 RMS 0.001991602 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 70 out of 101 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= -1.21D-04 DEPred=-1.31D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 7.0376D-01 3.5221D-01 Trust test= 9.27D-01 RLast= 1.17D-01 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95415 R2 0.03098 0.22045 R3 0.02812 0.00845 0.31486 R4 -0.04760 0.05560 0.00758 0.98134 R5 0.01794 0.00302 -0.00900 0.01145 0.32127 A1 0.03419 -0.00074 -0.01230 -0.01224 0.00185 A2 0.02154 -0.01531 -0.00584 0.00868 -0.00332 A3 -0.03301 0.00735 0.01048 -0.00285 0.00060 A4 -0.00995 0.00638 -0.00147 0.03959 -0.01677 A5 -0.00738 0.00692 0.00090 -0.02966 0.00971 A6 0.01300 -0.01696 -0.00374 0.01503 -0.00439 D1 0.00505 -0.00255 -0.00081 0.00588 -0.00099 D2 0.00214 -0.00117 -0.00017 -0.00112 0.00093 D3 0.00064 0.00021 -0.00057 0.00413 -0.00173 D4 -0.00227 0.00159 0.00007 -0.00288 0.00019 A1 A2 A3 A4 A5 A1 0.17204 A2 -0.01125 0.16573 A3 0.02947 0.00969 0.14241 A4 0.00128 -0.00036 -0.01545 0.17280 A5 -0.01774 0.00132 0.00489 0.02966 0.14552 A6 -0.00043 0.00759 0.00079 -0.01290 0.01134 D1 0.01887 -0.00484 -0.01496 0.01921 -0.01546 D2 0.01201 -0.00299 -0.01274 -0.00664 0.00641 D3 -0.00745 0.00103 0.00618 0.01126 -0.01335 D4 -0.01431 0.00288 0.00840 -0.01459 0.00851 A6 D1 D2 D3 D4 A6 0.16825 D1 -0.00502 0.03983 D2 0.00105 0.00092 0.03403 D3 -0.00316 0.00275 -0.03130 0.03533 D4 0.00291 -0.03184 -0.00251 -0.00305 0.03060 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01622 0.05289 0.11197 0.12736 0.17857 Eigenvalues --- 0.18124 0.22749 0.30970 0.32920 0.92818 Eigenvalues --- 1.021351000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.84634273D-06 EMin= 1.62171102D-02 Quartic linear search produced a step of -0.05668. Iteration 1 RMS(Cart)= 0.00185833 RMS(Int)= 0.00001313 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00001293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001293 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27184 0.00006 0.00000 -0.00011 -0.00011 2.27173 R2 2.88895 -0.00026 -0.00011 -0.00088 -0.00100 2.88795 R3 2.09288 -0.00005 -0.00002 0.00012 0.00010 2.09298 R4 2.27162 0.00024 0.00002 0.00009 0.00011 2.27174 R5 2.09296 -0.00007 -0.00003 0.00005 0.00002 2.09298 A1 2.08235 0.00054 0.00000 0.00235 0.00237 2.08473 A2 2.14294 0.00024 -0.00001 0.00063 0.00065 2.14359 A3 2.04981 -0.00025 -0.00039 -0.00269 -0.00306 2.04675 A4 2.08230 0.00057 0.00000 0.00248 0.00251 2.08480 A5 2.04967 -0.00024 -0.00038 -0.00262 -0.00298 2.04668 A6 2.14311 0.00021 -0.00001 0.00047 0.00048 2.14359 D1 -1.94779 -0.00662 -0.00000 0.00000 0.00000 -1.94779 D2 1.06112 -0.00224 -0.00270 0.00274 0.00004 1.06116 D3 1.06135 -0.00226 -0.00271 0.00245 -0.00027 1.06109 D4 -2.21292 0.00213 -0.00541 0.00519 -0.00023 -2.21315 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000237 0.000300 YES Maximum Displacement 0.003185 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy=-2.353829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.815028 -0.803990 1.326684 2 6 0 0.028941 0.034372 1.153407 3 6 0 1.331009 -0.034363 1.950530 4 8 0 1.560601 0.803989 2.780963 5 1 0 -0.139528 0.936584 0.533479 6 1 0 1.959700 -0.936592 1.818579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202148 0.000000 3 C 2.363680 1.528237 0.000000 4 O 3.216231 2.363733 1.202151 0.000000 5 H 2.028564 1.107556 2.261250 2.821207 0.000000 6 H 2.821110 2.261206 1.107556 2.028567 3.093061 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 37.9217956 5.0498479 4.9761218 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6341161899 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.59D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= 0.000017 -0.000656 -0.000004 Rot= 1.000000 0.000067 0.000002 -0.000093 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.893389754 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001877557 -0.002574514 -0.003274370 2 6 -0.001807974 0.004592810 0.003319070 3 6 -0.002120319 -0.004585434 0.003110471 4 8 0.002054684 0.002568510 -0.003165784 5 1 -0.000006497 -0.000005782 0.000000076 6 1 0.000002549 0.000004410 0.000010536 ------------------------------------------------------------------- Cartesian Forces: Max 0.004592810 RMS 0.002497689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006751524 RMS 0.002016320 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.21D-06 DEPred=-2.35D-06 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 5.65D-03 DXNew= 7.0376D-01 1.6958D-02 Trust test= 9.40D-01 RLast= 5.65D-03 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95398 R2 0.03133 0.22103 R3 0.02826 0.00820 0.31475 R4 -0.04802 0.05558 0.00790 0.98091 R5 0.01811 0.00278 -0.00914 0.01179 0.32111 A1 0.03365 -0.00130 -0.01191 -0.01242 0.00224 A2 0.02127 -0.01457 -0.00562 0.00789 -0.00305 A3 -0.03256 0.00871 0.01017 -0.00328 0.00033 A4 -0.01038 0.00508 -0.00118 0.04002 -0.01653 A5 -0.00696 0.00844 0.00062 -0.03024 0.00949 A6 0.01281 -0.01635 -0.00358 0.01441 -0.00418 D1 0.00413 0.00100 -0.00001 0.00249 0.00006 D2 0.00189 -0.00025 0.00004 -0.00201 0.00121 D3 0.00035 0.00155 -0.00031 0.00291 -0.00139 D4 -0.00189 0.00030 -0.00026 -0.00159 -0.00023 A1 A2 A3 A4 A5 A1 0.17247 A2 -0.01233 0.16535 A3 0.02799 0.01075 0.14523 A4 0.00271 -0.00135 -0.01814 0.17537 A5 -0.01945 0.00234 0.00797 0.02672 0.14886 A6 -0.00130 0.00734 0.00169 -0.01375 0.01222 D1 0.01391 -0.00601 -0.00958 0.01416 -0.01014 D2 0.01072 -0.00331 -0.01134 -0.00795 0.00779 D3 -0.00929 0.00069 0.00826 0.00930 -0.01128 D4 -0.01248 0.00340 0.00649 -0.01280 0.00665 A6 D1 D2 D3 D4 A6 0.16809 D1 -0.00574 0.03699 D2 0.00085 0.00010 0.03380 D3 -0.00335 0.00213 -0.03149 0.03525 D4 0.00324 -0.03043 -0.00211 -0.00269 0.02996 ITU= 1 1 0 Eigenvalues --- 0.01632 0.05292 0.11193 0.13099 0.18120 Eigenvalues --- 0.18442 0.22736 0.30927 0.32919 0.92755 Eigenvalues --- 1.021431000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.75208629D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93939 0.06061 Iteration 1 RMS(Cart)= 0.00019015 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27173 0.00001 0.00001 0.00001 0.00001 2.27174 R2 2.88795 0.00001 0.00006 -0.00001 0.00005 2.88800 R3 2.09298 -0.00000 -0.00001 -0.00002 -0.00003 2.09295 R4 2.27174 -0.00000 -0.00001 0.00002 0.00001 2.27175 R5 2.09298 -0.00000 -0.00000 -0.00003 -0.00003 2.09295 A1 2.08473 0.00016 -0.00014 -0.00000 -0.00015 2.08458 A2 2.14359 0.00019 -0.00004 0.00004 0.00000 2.14359 A3 2.04675 0.00020 0.00019 -0.00006 0.00013 2.04688 A4 2.08480 0.00015 -0.00015 -0.00010 -0.00025 2.08455 A5 2.04668 0.00021 0.00018 0.00004 0.00022 2.04690 A6 2.14359 0.00019 -0.00003 0.00003 -0.00000 2.14359 D1 -1.94779 -0.00675 -0.00000 0.00000 -0.00000 -1.94779 D2 1.06116 -0.00226 -0.00000 -0.00031 -0.00031 1.06085 D3 1.06109 -0.00226 0.00002 -0.00016 -0.00014 1.06094 D4 -2.21315 0.00223 0.00001 -0.00046 -0.00045 -2.21360 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000345 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-1.877387D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2021 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5282 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1076 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2022 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1076 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.446 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 122.8185 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 117.2702 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 119.4503 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 117.2664 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 122.8185 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -111.6 -DE/DX = -0.0068 ! ! D2 D(1,2,3,6) 60.7999 -DE/DX = -0.0023 ! ! D3 D(5,2,3,4) 60.7957 -DE/DX = -0.0023 ! ! D4 D(5,2,3,6) -126.8044 -DE/DX = 0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01242558 RMS(Int)= 0.00816401 Iteration 2 RMS(Cart)= 0.00016124 RMS(Int)= 0.00816210 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00816210 Iteration 1 RMS(Cart)= 0.00315546 RMS(Int)= 0.00207249 Iteration 2 RMS(Cart)= 0.00080212 RMS(Int)= 0.00226047 Iteration 3 RMS(Cart)= 0.00020398 RMS(Int)= 0.00236145 Iteration 4 RMS(Cart)= 0.00005188 RMS(Int)= 0.00238996 Iteration 5 RMS(Cart)= 0.00001319 RMS(Int)= 0.00239739 Iteration 6 RMS(Cart)= 0.00000336 RMS(Int)= 0.00239929 Iteration 7 RMS(Cart)= 0.00000085 RMS(Int)= 0.00239977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.816795 -0.793931 1.343733 2 6 0 0.035138 0.030145 1.142920 3 6 0 1.337565 -0.030139 1.940192 4 8 0 1.546172 0.793933 2.790254 5 1 0 -0.140531 0.935110 0.529056 6 1 0 1.964146 -0.935119 1.817487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202171 0.000000 3 C 2.362289 1.528265 0.000000 4 O 3.193329 2.362267 1.202172 0.000000 5 H 2.027465 1.107543 2.260041 2.824521 0.000000 6 H 2.824537 2.260055 1.107541 2.027461 3.096365 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 36.9329859 5.0784848 5.0337719 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7216600629 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.60D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003135 0.003989 0.005061 Rot= 1.000000 -0.000397 -0.000002 0.000646 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892695282 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002920628 -0.003614310 -0.004092059 2 6 -0.003392198 0.008549570 0.005251747 3 6 -0.003144800 -0.008552137 0.005420099 4 8 0.002320600 0.003616220 -0.004462856 5 1 0.000276972 -0.000673592 -0.001283254 6 1 0.001018798 0.000674249 -0.000833677 ------------------------------------------------------------------- Cartesian Forces: Max 0.008552137 RMS 0.004120893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009760582 RMS 0.003009422 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95398 R2 0.03133 0.22103 R3 0.02826 0.00820 0.31475 R4 -0.04802 0.05558 0.00790 0.98091 R5 0.01811 0.00278 -0.00914 0.01179 0.32111 A1 0.03365 -0.00130 -0.01191 -0.01242 0.00224 A2 0.02127 -0.01457 -0.00562 0.00789 -0.00305 A3 -0.03256 0.00871 0.01017 -0.00328 0.00033 A4 -0.01038 0.00508 -0.00118 0.04002 -0.01653 A5 -0.00696 0.00844 0.00062 -0.03024 0.00949 A6 0.01281 -0.01635 -0.00358 0.01441 -0.00418 D1 0.00413 0.00100 -0.00001 0.00249 0.00006 D2 0.00189 -0.00025 0.00004 -0.00201 0.00121 D3 0.00035 0.00155 -0.00031 0.00291 -0.00139 D4 -0.00189 0.00030 -0.00026 -0.00159 -0.00023 A1 A2 A3 A4 A5 A1 0.17247 A2 -0.01233 0.16535 A3 0.02799 0.01075 0.14523 A4 0.00271 -0.00135 -0.01814 0.17537 A5 -0.01945 0.00234 0.00797 0.02672 0.14886 A6 -0.00130 0.00734 0.00169 -0.01375 0.01222 D1 0.01391 -0.00601 -0.00958 0.01416 -0.01014 D2 0.01072 -0.00331 -0.01134 -0.00795 0.00779 D3 -0.00929 0.00069 0.00826 0.00930 -0.01128 D4 -0.01248 0.00340 0.00649 -0.01280 0.00665 A6 D1 D2 D3 D4 A6 0.16809 D1 -0.00574 0.03699 D2 0.00085 0.00010 0.03380 D3 -0.00335 0.00213 -0.03149 0.03525 D4 0.00324 -0.03043 -0.00211 -0.00269 0.02996 ITU= 0 Eigenvalues --- 0.01642 0.05339 0.11210 0.13102 0.18126 Eigenvalues --- 0.18442 0.22735 0.30926 0.32919 0.92755 Eigenvalues --- 1.021431000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.56859331D-04 EMin= 1.64224482D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02711071 RMS(Int)= 0.00073016 Iteration 2 RMS(Cart)= 0.00059067 RMS(Int)= 0.00023336 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00023336 Iteration 1 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000622 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27177 -0.00028 0.00000 -0.00022 -0.00022 2.27156 R2 2.88800 0.00040 0.00000 0.00121 0.00121 2.88921 R3 2.09295 0.00012 0.00000 0.00051 0.00051 2.09346 R4 2.27178 -0.00027 0.00000 -0.00023 -0.00023 2.27154 R5 2.09295 0.00012 0.00000 0.00053 0.00053 2.09348 A1 2.08261 -0.00051 0.00000 0.00286 0.00250 2.08510 A2 2.14158 0.00044 0.00000 0.00086 0.00049 2.14207 A3 2.04491 0.00126 0.00000 0.00410 0.00374 2.04865 A4 2.08257 -0.00050 0.00000 0.00312 0.00275 2.08533 A5 2.04494 0.00126 0.00000 0.00387 0.00350 2.04844 A6 2.14157 0.00044 0.00000 0.00089 0.00052 2.14209 D1 -1.88496 -0.00976 0.00000 0.00000 0.00000 -1.88496 D2 1.08190 -0.00239 0.00000 0.04850 0.04852 1.13041 D3 1.08199 -0.00240 0.00000 0.04812 0.04813 1.13012 D4 -2.23434 0.00497 0.00000 0.09662 0.09665 -2.13769 Item Value Threshold Converged? Maximum Force 0.001751 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.044314 0.001800 NO RMS Displacement 0.027099 0.001200 NO Predicted change in Energy=-1.299244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.829645 -0.785231 1.351323 2 6 0 0.027652 0.034146 1.154856 3 6 0 1.330262 -0.034127 1.952413 4 8 0 1.545371 0.785225 2.805238 5 1 0 -0.126438 0.918439 0.505606 6 1 0 1.978495 -0.918452 1.794206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202056 0.000000 3 C 2.364459 1.528905 0.000000 4 O 3.197015 2.364603 1.202049 0.000000 5 H 2.027864 1.107811 2.263318 2.846225 0.000000 6 H 2.845970 2.263183 1.107820 2.027880 3.076589 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 36.9707417 5.0593616 5.0268324 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6600778457 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.62D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.010613 0.013866 0.017571 Rot= 0.999997 -0.001377 0.000005 0.002253 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892827048 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001775232 -0.002666974 -0.003192945 2 6 -0.001737475 0.004704101 0.003290091 3 6 -0.002098521 -0.004697771 0.002992277 4 8 0.002016970 0.002662691 -0.003029650 5 1 0.000046551 -0.000021074 -0.000024424 6 1 -0.000002757 0.000019027 -0.000035348 ------------------------------------------------------------------- Cartesian Forces: Max 0.004704101 RMS 0.002496658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006696674 RMS 0.001999797 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 71 out of 101 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= -1.32D-04 DEPred=-1.30D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 7.0376D-01 3.5566D-01 Trust test= 1.01D+00 RLast= 1.19D-01 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95404 R2 0.03126 0.22110 R3 0.02824 0.00822 0.31475 R4 -0.04796 0.05552 0.00788 0.98096 R5 0.01809 0.00280 -0.00913 0.01177 0.32112 A1 0.03381 -0.00146 -0.01196 -0.01228 0.00219 A2 0.02125 -0.01456 -0.00562 0.00788 -0.00304 A3 -0.03274 0.00889 0.01023 -0.00345 0.00040 A4 -0.01027 0.00498 -0.00121 0.04011 -0.01657 A5 -0.00712 0.00860 0.00066 -0.03039 0.00954 A6 0.01279 -0.01633 -0.00357 0.01440 -0.00418 D1 0.00473 0.00037 -0.00020 0.00305 -0.00017 D2 0.00199 -0.00038 0.00000 -0.00192 0.00117 D3 0.00049 0.00137 -0.00036 0.00305 -0.00144 D4 -0.00224 0.00062 -0.00016 -0.00191 -0.00011 A1 A2 A3 A4 A5 A1 0.17284 A2 -0.01238 0.16533 A3 0.02753 0.01077 0.14574 A4 0.00297 -0.00136 -0.01843 0.17552 A5 -0.01986 0.00235 0.00841 0.02648 0.14923 A6 -0.00135 0.00733 0.00173 -0.01376 0.01225 D1 0.01540 -0.00619 -0.01135 0.01518 -0.01173 D2 0.01097 -0.00339 -0.01171 -0.00772 0.00743 D3 -0.00895 0.00059 0.00776 0.00961 -0.01176 D4 -0.01339 0.00339 0.00740 -0.01330 0.00740 A6 D1 D2 D3 D4 A6 0.16808 D1 -0.00594 0.04286 D2 0.00078 0.00112 0.03388 D3 -0.00346 0.00351 -0.03139 0.03538 D4 0.00326 -0.03390 -0.00296 -0.00385 0.03143 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01590 0.05287 0.11191 0.13165 0.18120 Eigenvalues --- 0.18518 0.22740 0.30936 0.32919 0.92769 Eigenvalues --- 1.021431000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.60967707D-07 EMin= 1.59040052D-02 Quartic linear search produced a step of 0.03065. Iteration 1 RMS(Cart)= 0.00114628 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000746 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000746 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27156 0.00003 -0.00001 -0.00000 -0.00001 2.27155 R2 2.88921 -0.00002 0.00004 -0.00011 -0.00007 2.88914 R3 2.09346 -0.00001 0.00002 0.00001 0.00003 2.09349 R4 2.27154 0.00003 -0.00001 0.00003 0.00002 2.27156 R5 2.09348 -0.00001 0.00002 -0.00002 -0.00001 2.09347 A1 2.08510 0.00023 0.00008 0.00067 0.00074 2.08584 A2 2.14207 0.00018 0.00001 0.00010 0.00010 2.14217 A3 2.04865 0.00012 0.00011 -0.00069 -0.00059 2.04806 A4 2.08533 0.00020 0.00008 0.00026 0.00033 2.08566 A5 2.04844 0.00014 0.00011 -0.00031 -0.00021 2.04822 A6 2.14209 0.00018 0.00002 0.00006 0.00006 2.14215 D1 -1.88496 -0.00670 0.00000 0.00000 0.00000 -1.88496 D2 1.13041 -0.00223 0.00149 0.00002 0.00151 1.13192 D3 1.13012 -0.00220 0.00148 0.00071 0.00219 1.13231 D4 -2.13769 0.00227 0.00296 0.00074 0.00370 -2.13399 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001959 0.001800 NO RMS Displacement 0.001147 0.001200 YES Predicted change in Energy=-1.803589D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.830389 -0.785019 1.351397 2 6 0 0.027277 0.034104 1.155507 3 6 0 1.329986 -0.034093 1.952833 4 8 0 1.545470 0.785021 2.805807 5 1 0 -0.125508 0.917667 0.504929 6 1 0 1.978860 -0.917680 1.793169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202051 0.000000 3 C 2.364918 1.528866 0.000000 4 O 3.197662 2.364799 1.202059 0.000000 5 H 2.027932 1.107827 2.262905 2.846718 0.000000 6 H 2.846865 2.263003 1.107816 2.027918 3.075131 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 36.9896313 5.0573958 5.0254411 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6547730760 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.62D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000552 0.000487 0.000639 Rot= 1.000000 -0.000051 -0.000009 0.000071 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892827223 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001783844 -0.002619682 -0.003132755 2 6 -0.001689815 0.004640741 0.003156081 3 6 -0.002088955 -0.004648394 0.002995688 4 8 0.001999114 0.002624350 -0.003019841 5 1 -0.000006898 0.000003050 0.000008188 6 1 0.000002710 -0.000000065 -0.000007362 ------------------------------------------------------------------- Cartesian Forces: Max 0.004648394 RMS 0.002462615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006599320 RMS 0.001970433 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.75D-07 DEPred=-1.80D-07 R= 9.71D-01 Trust test= 9.71D-01 RLast= 4.67D-03 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95378 R2 0.03138 0.22106 R3 0.02837 0.00815 0.31470 R4 -0.04834 0.05572 0.00803 0.98051 R5 0.01795 0.00291 -0.00912 0.01173 0.32129 A1 0.03394 -0.00167 -0.01188 -0.01252 0.00156 A2 0.02101 -0.01442 -0.00553 0.00762 -0.00302 A3 -0.03303 0.00918 0.01022 -0.00343 0.00095 A4 -0.01146 0.00574 -0.00085 0.03902 -0.01617 A5 -0.00589 0.00782 0.00028 -0.02924 0.00916 A6 0.01337 -0.01674 -0.00371 0.01481 -0.00456 D1 0.00487 0.00046 -0.00042 0.00371 0.00064 D2 0.00083 0.00044 0.00028 -0.00274 0.00194 D3 0.00141 0.00072 -0.00059 0.00373 -0.00201 D4 -0.00262 0.00071 0.00011 -0.00272 -0.00071 A1 A2 A3 A4 A5 A1 0.17478 A2 -0.01267 0.16519 A3 0.02565 0.01093 0.14748 A4 0.00068 -0.00186 -0.01682 0.17430 A5 -0.01760 0.00289 0.00685 0.02789 0.14763 A6 0.00031 0.00745 0.00039 -0.01396 0.01235 D1 0.01319 -0.00560 -0.00902 0.01893 -0.01550 D2 0.00763 -0.00364 -0.00903 -0.00733 0.00722 D3 -0.00644 0.00081 0.00576 0.00948 -0.01178 D4 -0.01199 0.00278 0.00575 -0.01679 0.01094 A6 D1 D2 D3 D4 A6 0.16871 D1 -0.00835 0.04508 D2 -0.00049 0.00595 0.03642 D3 -0.00257 -0.00018 -0.03315 0.03660 D4 0.00529 -0.03499 -0.00702 -0.00070 0.03159 ITU= 0 1 0 Eigenvalues --- 0.01443 0.06008 0.11245 0.13068 0.18175 Eigenvalues --- 0.18371 0.22767 0.30931 0.32921 0.92694 Eigenvalues --- 1.021431000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.98946877D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99924 0.00076 Iteration 1 RMS(Cart)= 0.00010953 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000086 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27155 0.00000 0.00000 0.00001 0.00001 2.27156 R2 2.88914 -0.00000 0.00000 -0.00001 -0.00001 2.88913 R3 2.09349 -0.00000 -0.00000 -0.00001 -0.00001 2.09348 R4 2.27156 0.00000 -0.00000 -0.00001 -0.00001 2.27155 R5 2.09347 0.00000 0.00000 0.00002 0.00002 2.09349 A1 2.08584 0.00016 -0.00000 -0.00013 -0.00013 2.08571 A2 2.14217 0.00017 -0.00000 -0.00002 -0.00002 2.14216 A3 2.04806 0.00017 0.00000 0.00011 0.00011 2.04817 A4 2.08566 0.00019 -0.00000 0.00020 0.00020 2.08586 A5 2.04822 0.00016 0.00000 -0.00017 -0.00017 2.04805 A6 2.14215 0.00016 -0.00000 0.00001 0.00001 2.14216 D1 -1.88496 -0.00660 -0.00000 0.00000 -0.00000 -1.88496 D2 1.13192 -0.00219 -0.00000 0.00033 0.00033 1.13226 D3 1.13231 -0.00222 -0.00000 -0.00029 -0.00029 1.13202 D4 -2.13399 0.00218 -0.00000 0.00005 0.00004 -2.13395 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000186 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-9.394594D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2021 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1078 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2021 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1078 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.5099 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 122.7374 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 117.3453 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 119.4993 -DE/DX = 0.0002 ! ! A5 A(2,3,6) 117.3545 -DE/DX = 0.0002 ! ! A6 A(4,3,6) 122.7363 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -108.0 -DE/DX = -0.0066 ! ! D2 D(1,2,3,6) 64.8545 -DE/DX = -0.0022 ! ! D3 D(5,2,3,4) 64.8766 -DE/DX = -0.0022 ! ! D4 D(5,2,3,6) -122.2689 -DE/DX = 0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01239357 RMS(Int)= 0.00815832 Iteration 2 RMS(Cart)= 0.00015884 RMS(Int)= 0.00815646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00815646 Iteration 1 RMS(Cart)= 0.00314162 RMS(Int)= 0.00206768 Iteration 2 RMS(Cart)= 0.00079729 RMS(Int)= 0.00225502 Iteration 3 RMS(Cart)= 0.00020241 RMS(Int)= 0.00235549 Iteration 4 RMS(Cart)= 0.00005139 RMS(Int)= 0.00238381 Iteration 5 RMS(Cart)= 0.00001305 RMS(Int)= 0.00239117 Iteration 6 RMS(Cart)= 0.00000331 RMS(Int)= 0.00239305 Iteration 7 RMS(Cart)= 0.00000084 RMS(Int)= 0.00239352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.831948 -0.774563 1.368186 2 6 0 0.033335 0.029525 1.145237 3 6 0 1.336257 -0.029524 1.942941 4 8 0 1.531362 0.774567 2.814919 5 1 0 -0.126738 0.915912 0.500285 6 1 0 1.983428 -0.915917 1.792075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202073 0.000000 3 C 2.363586 1.528863 0.000000 4 O 3.174599 2.363686 1.202071 0.000000 5 H 2.026889 1.107821 2.261738 2.850755 0.000000 6 H 2.850615 2.261663 1.107828 2.026896 3.078493 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 36.0512034 5.0852373 5.0843381 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7416598060 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.63D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002967 0.004375 0.005056 Rot= 1.000000 -0.000432 0.000008 0.000722 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892144468 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002803412 -0.003705818 -0.003965122 2 6 -0.003309549 0.008777471 0.005128145 3 6 -0.003028591 -0.008769922 0.005246277 4 8 0.002241021 0.003700364 -0.004300147 5 1 0.000278011 -0.000740435 -0.001287464 6 1 0.001015696 0.000738339 -0.000821689 ------------------------------------------------------------------- Cartesian Forces: Max 0.008777471 RMS 0.004129554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009646825 RMS 0.002975669 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95378 R2 0.03138 0.22106 R3 0.02837 0.00815 0.31470 R4 -0.04834 0.05572 0.00803 0.98051 R5 0.01795 0.00291 -0.00912 0.01173 0.32129 A1 0.03394 -0.00167 -0.01188 -0.01252 0.00156 A2 0.02101 -0.01442 -0.00553 0.00762 -0.00302 A3 -0.03303 0.00918 0.01022 -0.00343 0.00095 A4 -0.01146 0.00574 -0.00085 0.03902 -0.01617 A5 -0.00589 0.00782 0.00028 -0.02924 0.00916 A6 0.01337 -0.01674 -0.00371 0.01481 -0.00456 D1 0.00487 0.00046 -0.00042 0.00371 0.00064 D2 0.00083 0.00044 0.00028 -0.00274 0.00194 D3 0.00141 0.00072 -0.00059 0.00373 -0.00201 D4 -0.00262 0.00071 0.00011 -0.00272 -0.00071 A1 A2 A3 A4 A5 A1 0.17478 A2 -0.01267 0.16519 A3 0.02565 0.01093 0.14748 A4 0.00068 -0.00186 -0.01682 0.17430 A5 -0.01760 0.00289 0.00685 0.02789 0.14763 A6 0.00031 0.00745 0.00039 -0.01396 0.01235 D1 0.01319 -0.00560 -0.00902 0.01893 -0.01550 D2 0.00763 -0.00364 -0.00903 -0.00733 0.00722 D3 -0.00644 0.00081 0.00576 0.00948 -0.01178 D4 -0.01199 0.00278 0.00575 -0.01679 0.01094 A6 D1 D2 D3 D4 A6 0.16871 D1 -0.00835 0.04508 D2 -0.00049 0.00595 0.03642 D3 -0.00257 -0.00018 -0.03315 0.03660 D4 0.00529 -0.03499 -0.00702 -0.00070 0.03159 ITU= 0 Eigenvalues --- 0.01453 0.06050 0.11261 0.13070 0.18180 Eigenvalues --- 0.18373 0.22767 0.30931 0.32921 0.92694 Eigenvalues --- 1.021431000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.87206282D-04 EMin= 1.45308897D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03076171 RMS(Int)= 0.00093148 Iteration 2 RMS(Cart)= 0.00075735 RMS(Int)= 0.00030255 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00030255 Iteration 1 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000630 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27159 -0.00027 0.00000 -0.00002 -0.00002 2.27157 R2 2.88913 0.00043 0.00000 0.00109 0.00109 2.89023 R3 2.09348 0.00012 0.00000 0.00034 0.00034 2.09382 R4 2.27158 -0.00028 0.00000 -0.00041 -0.00041 2.27118 R5 2.09349 0.00011 0.00000 0.00099 0.00099 2.09448 A1 2.08385 -0.00047 0.00000 0.00202 0.00165 2.08550 A2 2.14026 0.00039 0.00000 0.00047 0.00010 2.14036 A3 2.04632 0.00121 0.00000 0.00498 0.00461 2.05093 A4 2.08400 -0.00050 0.00000 0.00856 0.00799 2.09199 A5 2.04620 0.00122 0.00000 -0.00035 -0.00091 2.04528 A6 2.14026 0.00039 0.00000 0.00105 0.00048 2.14075 D1 -1.82212 -0.00965 0.00000 0.00000 0.00000 -1.82212 D2 1.15329 -0.00235 0.00000 0.06008 0.06011 1.21340 D3 1.15306 -0.00233 0.00000 0.04832 0.04833 1.20139 D4 -2.15471 0.00497 0.00000 0.10841 0.10844 -2.04628 Item Value Threshold Converged? Maximum Force 0.001790 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.051196 0.001800 NO RMS Displacement 0.030751 0.001200 NO Predicted change in Energy=-1.459195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.845941 -0.764607 1.376153 2 6 0 0.025881 0.033419 1.156990 3 6 0 1.326895 -0.033739 1.958265 4 8 0 1.533120 0.764681 2.832595 5 1 0 -0.111012 0.895598 0.474656 6 1 0 1.996754 -0.895351 1.764983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202061 0.000000 3 C 2.365215 1.529441 0.000000 4 O 3.181175 2.369423 1.201856 0.000000 5 H 2.027091 1.108003 2.265467 2.877531 0.000000 6 H 2.872141 2.261992 1.108351 2.027426 3.052067 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 36.1727584 5.0710029 5.0573343 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6569118599 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.65D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.009573 0.015363 0.019547 Rot= 0.999995 -0.001465 0.000157 0.002745 Ang= -0.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892279042 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001611522 -0.002645642 -0.003233573 2 6 -0.002060254 0.004735973 0.004024842 3 6 -0.001080720 -0.004411871 0.001870433 4 8 0.001447049 0.002448470 -0.002765672 5 1 0.000187703 -0.000046792 -0.000204219 6 1 -0.000105300 -0.000080139 0.000308189 ------------------------------------------------------------------- Cartesian Forces: Max 0.004735973 RMS 0.002391960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006206831 RMS 0.001876904 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 72 out of 101 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= -1.35D-04 DEPred=-1.46D-04 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 7.0376D-01 4.0023D-01 Trust test= 9.22D-01 RLast= 1.33D-01 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95375 R2 0.03143 0.22098 R3 0.02844 0.00803 0.31466 R4 -0.04850 0.05597 0.00813 0.98028 R5 0.01792 0.00296 -0.00914 0.01177 0.32133 A1 0.03418 -0.00205 -0.01174 -0.01276 0.00127 A2 0.02084 -0.01415 -0.00553 0.00759 -0.00289 A3 -0.03330 0.00960 0.01003 -0.00308 0.00130 A4 -0.01193 0.00646 -0.00063 0.03850 -0.01598 A5 -0.00536 0.00703 -0.00011 -0.02837 0.00906 A6 0.01361 -0.01710 -0.00384 0.01511 -0.00464 D1 0.00466 0.00074 0.00044 0.00190 0.00015 D2 0.00031 0.00124 0.00044 -0.00315 0.00221 D3 0.00190 -0.00004 -0.00063 0.00389 -0.00236 D4 -0.00244 0.00046 -0.00063 -0.00117 -0.00029 A1 A2 A3 A4 A5 A1 0.17670 A2 -0.01352 0.16550 A3 0.02331 0.01198 0.15030 A4 -0.00043 -0.00170 -0.01534 0.17327 A5 -0.01713 0.00314 0.00609 0.02997 0.14443 A6 0.00076 0.00744 -0.00022 -0.01331 0.01119 D1 0.01682 -0.00786 -0.01316 0.01348 -0.00988 D2 0.00595 -0.00321 -0.00686 -0.00792 0.00901 D3 -0.00423 0.00006 0.00298 0.00930 -0.01278 D4 -0.01509 0.00471 0.00928 -0.01211 0.00611 A6 D1 D2 D3 D4 A6 0.16833 D1 -0.00569 0.04521 D2 -0.00003 -0.00035 0.03643 D3 -0.00265 0.00620 -0.03406 0.03842 D4 0.00301 -0.03504 -0.00161 -0.00617 0.03159 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01509 0.06199 0.11260 0.13046 0.17989 Eigenvalues --- 0.18524 0.22778 0.30920 0.32922 0.92667 Eigenvalues --- 1.021451000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.77496255D-05 EMin= 1.50929679D-02 Quartic linear search produced a step of -0.05602. Iteration 1 RMS(Cart)= 0.00336985 RMS(Int)= 0.00003047 Iteration 2 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000819 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000819 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27157 -0.00000 0.00000 -0.00037 -0.00036 2.27120 R2 2.89023 0.00000 -0.00006 0.00032 0.00026 2.89048 R3 2.09382 0.00007 -0.00002 0.00055 0.00053 2.09435 R4 2.27118 -0.00014 0.00002 0.00018 0.00021 2.27138 R5 2.09448 -0.00006 -0.00006 -0.00042 -0.00047 2.09401 A1 2.08550 0.00060 -0.00009 0.00466 0.00457 2.09008 A2 2.14036 0.00006 -0.00001 0.00021 0.00021 2.14057 A3 2.05093 -0.00015 -0.00026 -0.00357 -0.00382 2.04711 A4 2.09199 -0.00041 -0.00045 -0.00559 -0.00602 2.08597 A5 2.04528 0.00050 0.00005 0.00536 0.00543 2.05072 A6 2.14075 0.00026 -0.00003 -0.00040 -0.00041 2.14034 D1 -1.82212 -0.00621 -0.00000 0.00000 0.00000 -1.82212 D2 1.21340 -0.00263 -0.00337 -0.00644 -0.00981 1.20359 D3 1.20139 -0.00155 -0.00271 0.01195 0.00924 1.21063 D4 -2.04628 0.00202 -0.00608 0.00551 -0.00057 -2.04685 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.005528 0.001800 NO RMS Displacement 0.003370 0.001200 NO Predicted change in Energy=-9.339684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.847796 -0.764470 1.375172 2 6 0 0.024351 0.033915 1.159697 3 6 0 1.328948 -0.033808 1.955340 4 8 0 1.530679 0.764500 2.830969 5 1 0 -0.109631 0.895708 0.475845 6 1 0 1.999145 -0.895846 1.766618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201868 0.000000 3 C 2.368264 1.529578 0.000000 4 O 3.180289 2.365572 1.201965 0.000000 5 H 2.027281 1.108284 2.263275 2.873054 0.000000 6 H 2.876727 2.265529 1.108102 2.027080 3.053309 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 36.1458248 5.0729222 5.0595641 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6629873646 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.65D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003497 0.001435 -0.000715 Rot= 1.000000 -0.000229 -0.000257 -0.000132 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892282653 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001685476 -0.002518382 -0.002692513 2 6 -0.001265027 0.004366321 0.002257202 3 6 -0.002384518 -0.004596857 0.003200594 4 8 0.002069201 0.002664382 -0.002768562 5 1 -0.000097639 0.000060771 0.000177308 6 1 -0.000007493 0.000023765 -0.000174029 ------------------------------------------------------------------- Cartesian Forces: Max 0.004596857 RMS 0.002337788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006192949 RMS 0.001858157 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.61D-06 DEPred=-9.34D-06 R= 3.87D-01 Trust test= 3.87D-01 RLast= 1.69D-02 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95371 R2 0.03153 0.22123 R3 0.02858 0.00828 0.31488 R4 -0.04879 0.05547 0.00769 0.98116 R5 0.01785 0.00291 -0.00917 0.01183 0.32132 A1 0.03495 -0.00095 -0.01084 -0.01453 0.00123 A2 0.02081 -0.01467 -0.00615 0.00886 -0.00266 A3 -0.03352 0.00885 0.00925 -0.00148 0.00152 A4 -0.01312 0.00482 -0.00195 0.04109 -0.01594 A5 -0.00466 0.00862 0.00144 -0.03148 0.00874 A6 0.01374 -0.01663 -0.00334 0.01409 -0.00479 D1 0.00419 0.00020 0.00005 0.00266 0.00011 D2 -0.00064 -0.00041 -0.00103 -0.00022 0.00240 D3 0.00280 0.00153 0.00077 0.00109 -0.00254 D4 -0.00203 0.00092 -0.00031 -0.00179 -0.00025 A1 A2 A3 A4 A5 A1 0.18000 A2 -0.01661 0.16623 A3 0.01966 0.01343 0.15254 A4 -0.00516 0.00299 -0.00987 0.18004 A5 -0.01041 -0.00044 0.00113 0.02002 0.15470 A6 0.00311 0.00654 -0.00163 -0.01684 0.01433 D1 0.01561 -0.00614 -0.01129 0.01515 -0.01307 D2 0.00005 0.00098 -0.00155 0.00071 -0.00133 D3 0.00145 -0.00390 -0.00206 0.00100 -0.00293 D4 -0.01411 0.00322 0.00768 -0.01344 0.00880 A6 D1 D2 D3 D4 A6 0.16921 D1 -0.00691 0.04548 D2 -0.00343 0.00218 0.04618 D3 0.00057 0.00375 -0.04338 0.04732 D4 0.00405 -0.03523 -0.00371 -0.00413 0.03172 ITU= 0 1 0 Eigenvalues --- 0.01515 0.08974 0.11947 0.13101 0.18257 Eigenvalues --- 0.19160 0.22774 0.30942 0.32921 0.92664 Eigenvalues --- 1.022921000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.58462351D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62948 0.37052 Iteration 1 RMS(Cart)= 0.00143305 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27120 -0.00003 0.00014 -0.00002 0.00011 2.27131 R2 2.89048 -0.00006 -0.00010 -0.00010 -0.00020 2.89028 R3 2.09435 -0.00005 -0.00020 -0.00002 -0.00022 2.09414 R4 2.27138 0.00010 -0.00008 0.00000 -0.00007 2.27131 R5 2.09401 0.00001 0.00017 -0.00004 0.00013 2.09414 A1 2.09008 -0.00012 -0.00169 -0.00016 -0.00185 2.08823 A2 2.14057 0.00023 -0.00008 0.00012 0.00004 2.14062 A3 2.04711 0.00027 0.00142 -0.00009 0.00132 2.04843 A4 2.08597 0.00051 0.00223 -0.00003 0.00221 2.08818 A5 2.05072 -0.00014 -0.00201 -0.00022 -0.00223 2.04849 A6 2.14034 0.00010 0.00015 0.00012 0.00028 2.14062 D1 -1.82212 -0.00619 -0.00000 0.00000 -0.00000 -1.82212 D2 1.20359 -0.00177 0.00364 -0.00120 0.00244 1.20602 D3 1.21063 -0.00241 -0.00342 -0.00127 -0.00469 1.20594 D4 -2.04685 0.00201 0.00021 -0.00246 -0.00226 -2.04910 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000195 0.000300 YES Maximum Displacement 0.002541 0.001800 NO RMS Displacement 0.001433 0.001200 NO Predicted change in Energy=-2.268870D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.846685 -0.764804 1.375407 2 6 0 0.025128 0.033617 1.158388 3 6 0 1.328335 -0.033648 1.956141 4 8 0 1.531577 0.764834 2.831210 5 1 0 -0.110459 0.896149 0.475971 6 1 0 1.997800 -0.896148 1.766525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201927 0.000000 3 C 2.366972 1.529472 0.000000 4 O 3.180454 2.366939 1.201926 0.000000 5 H 2.027259 1.108169 2.263969 2.874139 0.000000 6 H 2.874252 2.264007 1.108171 2.027259 3.053295 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 36.1542599 5.0725555 5.0595319 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6637710277 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.65D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= 0.001595 -0.000953 -0.000137 Rot= 1.000000 0.000125 0.000096 -0.000027 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892284922 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001660614 -0.002604161 -0.002923638 2 6 -0.001584773 0.004629897 0.002971861 3 6 -0.001924422 -0.004629579 0.002757129 4 8 0.001850103 0.002604476 -0.002803836 5 1 0.000002159 -0.000001700 -0.000000363 6 1 -0.000003681 0.000001068 -0.000001153 ------------------------------------------------------------------- Cartesian Forces: Max 0.004629897 RMS 0.002376648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006279400 RMS 0.001874416 Search for a local minimum. Step number 4 out of a maximum of 25 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.27D-06 DEPred=-2.27D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.95D-03 DXNew= 7.0376D-01 2.0843D-02 Trust test= 1.00D+00 RLast= 6.95D-03 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95369 R2 0.03144 0.22111 R3 0.02854 0.00822 0.31485 R4 -0.04870 0.05557 0.00774 0.98108 R5 0.01782 0.00283 -0.00921 0.01190 0.32130 A1 0.03480 -0.00106 -0.01094 -0.01438 0.00111 A2 0.02083 -0.01447 -0.00605 0.00868 -0.00258 A3 -0.03357 0.00893 0.00930 -0.00157 0.00156 A4 -0.01287 0.00495 -0.00185 0.04098 -0.01573 A5 -0.00485 0.00831 0.00130 -0.03126 0.00851 A6 0.01379 -0.01664 -0.00332 0.01405 -0.00482 D1 0.00446 0.00036 0.00007 0.00265 0.00027 D2 -0.00051 -0.00029 -0.00097 -0.00030 0.00259 D3 0.00270 0.00142 0.00071 0.00118 -0.00271 D4 -0.00227 0.00078 -0.00034 -0.00177 -0.00039 A1 A2 A3 A4 A5 A1 0.17942 A2 -0.01642 0.16615 A3 0.01983 0.01357 0.15280 A4 -0.00478 0.00251 -0.01023 0.18016 A5 -0.01052 0.00004 0.00119 0.02013 0.15403 A6 0.00339 0.00651 -0.00179 -0.01710 0.01438 D1 0.01524 -0.00689 -0.01180 0.01589 -0.01255 D2 0.00015 0.00072 -0.00159 0.00089 -0.00130 D3 0.00124 -0.00373 -0.00207 0.00097 -0.00293 D4 -0.01385 0.00388 0.00815 -0.01402 0.00832 A6 D1 D2 D3 D4 A6 0.16919 D1 -0.00663 0.04593 D2 -0.00367 0.00235 0.04649 D3 0.00084 0.00363 -0.04362 0.04750 D4 0.00381 -0.03562 -0.00381 -0.00408 0.03206 ITU= 1 0 1 0 Eigenvalues --- 0.01532 0.09021 0.11903 0.13082 0.18288 Eigenvalues --- 0.19122 0.22757 0.30931 0.32920 0.92669 Eigenvalues --- 1.022721000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.30928919D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98782 0.00822 0.00397 Iteration 1 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27131 -0.00000 0.00000 -0.00000 -0.00000 2.27131 R2 2.89028 -0.00000 0.00000 -0.00001 -0.00001 2.89028 R3 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09413 R4 2.27131 0.00000 0.00000 0.00000 0.00000 2.27131 R5 2.09414 -0.00000 0.00000 -0.00001 -0.00001 2.09413 A1 2.08823 0.00014 0.00000 -0.00003 -0.00002 2.08821 A2 2.14062 0.00015 -0.00000 0.00002 0.00002 2.14064 A3 2.04843 0.00015 -0.00000 0.00001 0.00001 2.04844 A4 2.08818 0.00014 -0.00000 0.00001 0.00000 2.08818 A5 2.04849 0.00014 0.00001 -0.00003 -0.00002 2.04846 A6 2.14062 0.00015 -0.00000 0.00002 0.00002 2.14063 D1 -1.82212 -0.00628 0.00000 0.00000 -0.00000 -1.82212 D2 1.20602 -0.00210 0.00001 -0.00002 -0.00001 1.20601 D3 1.20594 -0.00210 0.00002 0.00002 0.00004 1.20598 D4 -2.04910 0.00208 0.00003 0.00001 0.00003 -2.04907 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-1.256137D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2019 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5295 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1082 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2019 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1082 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.6466 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 122.6483 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 117.3664 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 119.6439 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 117.3696 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 122.6482 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -104.4 -DE/DX = -0.0063 ! ! D2 D(1,2,3,6) 69.0999 -DE/DX = -0.0021 ! ! D3 D(5,2,3,4) 69.0951 -DE/DX = -0.0021 ! ! D4 D(5,2,3,6) -117.405 -DE/DX = 0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01234120 RMS(Int)= 0.00815128 Iteration 2 RMS(Cart)= 0.00015624 RMS(Int)= 0.00814948 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00814948 Iteration 1 RMS(Cart)= 0.00312165 RMS(Int)= 0.00206193 Iteration 2 RMS(Cart)= 0.00079063 RMS(Int)= 0.00224850 Iteration 3 RMS(Cart)= 0.00020031 RMS(Int)= 0.00234835 Iteration 4 RMS(Cart)= 0.00005076 RMS(Int)= 0.00237644 Iteration 5 RMS(Cart)= 0.00001286 RMS(Int)= 0.00238372 Iteration 6 RMS(Cart)= 0.00000326 RMS(Int)= 0.00238558 Iteration 7 RMS(Cart)= 0.00000083 RMS(Int)= 0.00238605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.848045 -0.753993 1.391855 2 6 0 0.030979 0.028783 1.148455 3 6 0 1.334522 -0.028798 1.946412 4 8 0 1.517564 0.754013 2.839926 5 1 0 -0.111974 0.894239 0.471263 6 1 0 2.002650 -0.894244 1.765730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201942 0.000000 3 C 2.365806 1.529469 0.000000 4 O 3.157071 2.365792 1.201942 0.000000 5 H 2.026316 1.108168 2.262833 2.878476 0.000000 6 H 2.878526 2.262851 1.108169 2.026316 3.057115 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 35.2564972 5.1330116 5.0871323 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7513627266 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.66D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002990 0.004821 0.004908 Rot= 1.000000 -0.000481 -0.000001 0.000776 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891628227 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002649931 -0.003713475 -0.003739978 2 6 -0.003163655 0.008866598 0.004869245 3 6 -0.002897169 -0.008865668 0.005030082 4 8 0.002126355 0.003713019 -0.004059341 5 1 0.000275509 -0.000811721 -0.001275107 6 1 0.001009029 0.000811247 -0.000824902 ------------------------------------------------------------------- Cartesian Forces: Max 0.008866598 RMS 0.004075218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009356665 RMS 0.002890777 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95369 R2 0.03144 0.22111 R3 0.02854 0.00822 0.31485 R4 -0.04870 0.05557 0.00774 0.98108 R5 0.01782 0.00283 -0.00921 0.01190 0.32130 A1 0.03480 -0.00106 -0.01094 -0.01438 0.00111 A2 0.02083 -0.01447 -0.00605 0.00868 -0.00258 A3 -0.03357 0.00893 0.00930 -0.00157 0.00156 A4 -0.01287 0.00495 -0.00185 0.04098 -0.01573 A5 -0.00485 0.00831 0.00130 -0.03126 0.00851 A6 0.01379 -0.01664 -0.00332 0.01405 -0.00482 D1 0.00446 0.00036 0.00007 0.00265 0.00027 D2 -0.00051 -0.00029 -0.00097 -0.00030 0.00259 D3 0.00270 0.00142 0.00071 0.00118 -0.00271 D4 -0.00227 0.00078 -0.00034 -0.00177 -0.00039 A1 A2 A3 A4 A5 A1 0.17942 A2 -0.01642 0.16615 A3 0.01983 0.01357 0.15280 A4 -0.00478 0.00251 -0.01023 0.18016 A5 -0.01052 0.00004 0.00119 0.02013 0.15403 A6 0.00339 0.00651 -0.00179 -0.01710 0.01438 D1 0.01524 -0.00689 -0.01180 0.01589 -0.01255 D2 0.00015 0.00072 -0.00159 0.00089 -0.00130 D3 0.00124 -0.00373 -0.00207 0.00097 -0.00293 D4 -0.01385 0.00388 0.00815 -0.01402 0.00832 A6 D1 D2 D3 D4 A6 0.16919 D1 -0.00663 0.04593 D2 -0.00367 0.00235 0.04649 D3 0.00084 0.00363 -0.04362 0.04750 D4 0.00381 -0.03562 -0.00381 -0.00408 0.03206 ITU= 0 Eigenvalues --- 0.01540 0.09035 0.11910 0.13084 0.18288 Eigenvalues --- 0.19133 0.22756 0.30931 0.32920 0.92669 Eigenvalues --- 1.022731000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.91482161D-04 EMin= 1.53977482D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03029978 RMS(Int)= 0.00089253 Iteration 2 RMS(Cart)= 0.00072060 RMS(Int)= 0.00028368 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00028368 Iteration 1 RMS(Cart)= 0.00000836 RMS(Int)= 0.00000554 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27134 -0.00028 0.00000 -0.00029 -0.00029 2.27105 R2 2.89028 0.00044 0.00000 0.00125 0.00125 2.89153 R3 2.09413 0.00011 0.00000 0.00067 0.00067 2.09481 R4 2.27134 -0.00028 0.00000 -0.00031 -0.00031 2.27104 R5 2.09414 0.00011 0.00000 0.00069 0.00069 2.09483 A1 2.08649 -0.00048 0.00000 0.00497 0.00452 2.09101 A2 2.13889 0.00034 0.00000 0.00053 0.00008 2.13897 A3 2.04673 0.00116 0.00000 0.00217 0.00172 2.04845 A4 2.08647 -0.00047 0.00000 0.00493 0.00448 2.09095 A5 2.04675 0.00116 0.00000 0.00223 0.00178 2.04854 A6 2.13889 0.00034 0.00000 0.00054 0.00009 2.13898 D1 -1.75929 -0.00936 0.00000 0.00000 0.00000 -1.75929 D2 1.22703 -0.00222 0.00000 0.05364 0.05366 1.28069 D3 1.22700 -0.00222 0.00000 0.05340 0.05341 1.28041 D4 -2.06986 0.00492 0.00000 0.10704 0.10707 -1.96279 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.048338 0.001800 NO RMS Displacement 0.030288 0.001200 NO Predicted change in Energy=-1.479763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.863023 -0.743523 1.398610 2 6 0 0.022835 0.033205 1.161462 3 6 0 1.326622 -0.033279 1.959600 4 8 0 1.518319 0.743580 2.856270 5 1 0 -0.095361 0.872958 0.447549 6 1 0 2.016303 -0.872940 1.740151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201787 0.000000 3 C 2.369325 1.530132 0.000000 4 O 3.163390 2.369278 1.201780 0.000000 5 H 2.026532 1.108525 2.264862 2.902178 0.000000 6 H 2.902399 2.264927 1.108534 2.026536 3.029539 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 35.3730329 5.1201661 5.0599621 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6709793306 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.67D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.011249 0.016931 0.018456 Rot= 0.999995 -0.001677 0.000004 0.002770 Ang= -0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891777640 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001481885 -0.002524766 -0.002685166 2 6 -0.001426365 0.004437043 0.002775808 3 6 -0.001808604 -0.004436462 0.002506953 4 8 0.001716263 0.002525154 -0.002527980 5 1 0.000053254 -0.000010499 -0.000019184 6 1 -0.000016432 0.000009531 -0.000050431 ------------------------------------------------------------------- Cartesian Forces: Max 0.004437043 RMS 0.002238110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005869851 RMS 0.001752276 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 73 out of 101 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= -1.49D-04 DEPred=-1.48D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 7.0376D-01 3.9397D-01 Trust test= 1.01D+00 RLast= 1.31D-01 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95369 R2 0.03139 0.22126 R3 0.02854 0.00823 0.31485 R4 -0.04869 0.05550 0.00774 0.98110 R5 0.01781 0.00286 -0.00921 0.01189 0.32130 A1 0.03486 -0.00125 -0.01095 -0.01430 0.00108 A2 0.02082 -0.01442 -0.00605 0.00866 -0.00257 A3 -0.03368 0.00926 0.00932 -0.00173 0.00161 A4 -0.01280 0.00475 -0.00187 0.04106 -0.01576 A5 -0.00496 0.00865 0.00133 -0.03142 0.00856 A6 0.01377 -0.01659 -0.00332 0.01403 -0.00481 D1 0.00460 -0.00036 0.00007 0.00292 0.00019 D2 -0.00048 -0.00038 -0.00098 -0.00026 0.00258 D3 0.00275 0.00130 0.00069 0.00124 -0.00273 D4 -0.00233 0.00129 -0.00036 -0.00194 -0.00035 A1 A2 A3 A4 A5 A1 0.17966 A2 -0.01648 0.16617 A3 0.01941 0.01369 0.15355 A4 -0.00454 0.00244 -0.01067 0.18041 A5 -0.01096 0.00016 0.00196 0.01968 0.15482 A6 0.00333 0.00653 -0.00168 -0.01717 0.01450 D1 0.01612 -0.00712 -0.01342 0.01681 -0.01422 D2 0.00027 0.00069 -0.00179 0.00101 -0.00151 D3 0.00140 -0.00378 -0.00234 0.00113 -0.00320 D4 -0.01445 0.00403 0.00929 -0.01466 0.00951 A6 D1 D2 D3 D4 A6 0.16921 D1 -0.00685 0.04844 D2 -0.00370 0.00280 0.04654 D3 0.00080 0.00430 -0.04355 0.04759 D4 0.00395 -0.03701 -0.00414 -0.00459 0.03261 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01494 0.09019 0.11902 0.13182 0.18396 Eigenvalues --- 0.19119 0.22768 0.30938 0.32920 0.92674 Eigenvalues --- 1.022731000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.94484337D-07 EMin= 1.49399877D-02 Quartic linear search produced a step of 0.02806. Iteration 1 RMS(Cart)= 0.00133065 RMS(Int)= 0.00000843 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000830 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000830 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27105 0.00001 -0.00001 -0.00003 -0.00003 2.27101 R2 2.89153 -0.00005 0.00004 -0.00021 -0.00018 2.89135 R3 2.09481 -0.00000 0.00002 0.00005 0.00007 2.09488 R4 2.27104 0.00002 -0.00001 -0.00001 -0.00002 2.27102 R5 2.09483 -0.00001 0.00002 0.00003 0.00005 2.09488 A1 2.09101 0.00019 0.00013 0.00066 0.00078 2.09179 A2 2.13897 0.00013 0.00000 0.00013 0.00012 2.13909 A3 2.04845 0.00005 0.00005 -0.00074 -0.00071 2.04775 A4 2.09095 0.00019 0.00013 0.00068 0.00079 2.09174 A5 2.04854 0.00004 0.00005 -0.00076 -0.00073 2.04781 A6 2.13898 0.00013 0.00000 0.00012 0.00011 2.13909 D1 -1.75929 -0.00587 0.00000 0.00000 0.00000 -1.75929 D2 1.28069 -0.00195 0.00151 0.00041 0.00191 1.28260 D3 1.28041 -0.00193 0.00150 0.00058 0.00208 1.28249 D4 -1.96279 0.00199 0.00300 0.00099 0.00399 -1.95880 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.002396 0.001800 NO RMS Displacement 0.001331 0.001200 NO Predicted change in Energy=-2.453699D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.863765 -0.743324 1.398627 2 6 0 0.022491 0.033114 1.162108 3 6 0 1.326217 -0.033156 1.960181 4 8 0 1.518663 0.743360 2.856978 5 1 0 -0.094283 0.871983 0.446864 6 1 0 2.016373 -0.871977 1.738883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201768 0.000000 3 C 2.369748 1.530038 0.000000 4 O 3.164329 2.369718 1.201772 0.000000 5 H 2.026616 1.108563 2.264338 2.902893 0.000000 6 H 2.903019 2.264382 1.108562 2.026614 3.027471 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 35.4010370 5.1181183 5.0573417 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6649041836 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.67D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000430 0.000558 0.000712 Rot= 1.000000 -0.000059 -0.000003 0.000077 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891777906 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001473389 -0.002492019 -0.002632390 2 6 -0.001401102 0.004421234 0.002678500 3 6 -0.001743414 -0.004413829 0.002464630 4 8 0.001673461 0.002486879 -0.002509904 5 1 0.000002112 0.000001708 0.000000311 6 1 -0.000004447 -0.000003974 -0.000001148 ------------------------------------------------------------------- Cartesian Forces: Max 0.004421234 RMS 0.002209522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005766700 RMS 0.001720909 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.66D-07 DEPred=-2.45D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.12D-03 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95358 R2 0.03184 0.22091 R3 0.02854 0.00833 0.31485 R4 -0.04887 0.05565 0.00770 0.98104 R5 0.01787 0.00291 -0.00919 0.01187 0.32133 A1 0.03412 -0.00012 -0.01107 -0.01478 0.00111 A2 0.02076 -0.01495 -0.00610 0.00888 -0.00270 A3 -0.03296 0.00821 0.00945 -0.00128 0.00160 A4 -0.01358 0.00616 -0.00198 0.04047 -0.01569 A5 -0.00417 0.00722 0.00145 -0.03082 0.00849 A6 0.01371 -0.01707 -0.00337 0.01423 -0.00493 D1 0.00535 0.00078 0.00036 0.00247 0.00065 D2 -0.00035 -0.00027 -0.00094 -0.00030 0.00264 D3 0.00268 0.00197 0.00072 0.00096 -0.00262 D4 -0.00303 0.00091 -0.00057 -0.00180 -0.00063 A1 A2 A3 A4 A5 A1 0.17709 A2 -0.01590 0.16656 A3 0.02186 0.01309 0.15121 A4 -0.00751 0.00293 -0.00781 0.17703 A5 -0.00793 -0.00034 -0.00094 0.02313 0.15131 A6 0.00384 0.00690 -0.00220 -0.01675 0.01407 D1 0.01586 -0.00899 -0.01302 0.01719 -0.01459 D2 0.00033 0.00043 -0.00184 0.00117 -0.00167 D3 0.00044 -0.00403 -0.00139 0.00019 -0.00224 D4 -0.01508 0.00539 0.00979 -0.01582 0.01068 A6 D1 D2 D3 D4 A6 0.16956 D1 -0.00861 0.05562 D2 -0.00395 0.00374 0.04666 D3 0.00055 0.00595 -0.04330 0.04766 D4 0.00521 -0.04160 -0.00470 -0.00592 0.03530 ITU= 0 1 0 Eigenvalues --- 0.01481 0.09005 0.11900 0.12714 0.17773 Eigenvalues --- 0.19118 0.22809 0.30926 0.32919 0.92635 Eigenvalues --- 1.022801000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.92379298D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02737 -0.02737 Iteration 1 RMS(Cart)= 0.00008026 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27101 0.00001 -0.00000 0.00000 0.00000 2.27101 R2 2.89135 -0.00000 -0.00000 -0.00001 -0.00002 2.89134 R3 2.09488 0.00000 0.00000 0.00001 0.00001 2.09489 R4 2.27102 0.00000 -0.00000 -0.00000 -0.00000 2.27102 R5 2.09488 0.00000 0.00000 0.00001 0.00001 2.09489 A1 2.09179 0.00013 0.00002 0.00007 0.00010 2.09188 A2 2.13909 0.00011 0.00000 -0.00002 -0.00001 2.13908 A3 2.04775 0.00011 -0.00002 -0.00006 -0.00008 2.04767 A4 2.09174 0.00013 0.00002 0.00010 0.00012 2.09186 A5 2.04781 0.00010 -0.00002 -0.00009 -0.00011 2.04770 A6 2.13909 0.00011 0.00000 -0.00001 -0.00001 2.13908 D1 -1.75929 -0.00577 0.00000 0.00000 -0.00000 -1.75929 D2 1.28260 -0.00193 0.00005 -0.00006 -0.00000 1.28260 D3 1.28249 -0.00192 0.00006 0.00001 0.00007 1.28256 D4 -1.95880 0.00191 0.00011 -0.00004 0.00007 -1.95873 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000137 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-3.168831D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2018 -DE/DX = 0.0 ! ! R2 R(2,3) 1.53 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1086 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2018 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1086 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.8506 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 122.5611 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 117.3272 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 119.8479 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 117.331 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 122.5606 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -100.8 -DE/DX = -0.0058 ! ! D2 D(1,2,3,6) 73.4878 -DE/DX = -0.0019 ! ! D3 D(5,2,3,4) 73.4812 -DE/DX = -0.0019 ! ! D4 D(5,2,3,6) -112.231 -DE/DX = 0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01226610 RMS(Int)= 0.00814343 Iteration 2 RMS(Cart)= 0.00015347 RMS(Int)= 0.00814170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00814170 Iteration 1 RMS(Cart)= 0.00309509 RMS(Int)= 0.00205543 Iteration 2 RMS(Cart)= 0.00078211 RMS(Int)= 0.00224113 Iteration 3 RMS(Cart)= 0.00019770 RMS(Int)= 0.00234029 Iteration 4 RMS(Cart)= 0.00004998 RMS(Int)= 0.00236811 Iteration 5 RMS(Cart)= 0.00001263 RMS(Int)= 0.00237531 Iteration 6 RMS(Cart)= 0.00000319 RMS(Int)= 0.00237714 Iteration 7 RMS(Cart)= 0.00000081 RMS(Int)= 0.00237760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.864983 -0.732219 1.414635 2 6 0 0.028154 0.027953 1.152472 3 6 0 1.332228 -0.027970 1.950756 4 8 0 1.504979 0.732241 2.865372 5 1 0 -0.096111 0.869870 0.442078 6 1 0 2.021429 -0.869874 1.738330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201784 0.000000 3 C 2.368782 1.530030 0.000000 4 O 3.141020 2.368768 1.201785 0.000000 5 H 2.025764 1.108570 2.263267 2.907712 0.000000 6 H 2.907766 2.263287 1.108569 2.025764 3.031659 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 34.5508018 5.1791066 5.0838410 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7505722029 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.68D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002898 0.005231 0.004761 Rot= 1.000000 -0.000522 -0.000001 0.000841 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891163706 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002450103 -0.003623224 -0.003436011 2 6 -0.002975499 0.008787721 0.004540541 3 6 -0.002689663 -0.008785260 0.004714269 4 8 0.001946187 0.003621643 -0.003744126 5 1 0.000276342 -0.000885330 -0.001256903 6 1 0.000992530 0.000884450 -0.000817770 ------------------------------------------------------------------- Cartesian Forces: Max 0.008787721 RMS 0.003944539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008864305 RMS 0.002747619 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95358 R2 0.03184 0.22091 R3 0.02854 0.00833 0.31485 R4 -0.04887 0.05565 0.00770 0.98104 R5 0.01787 0.00291 -0.00919 0.01187 0.32133 A1 0.03412 -0.00012 -0.01107 -0.01478 0.00111 A2 0.02076 -0.01495 -0.00610 0.00888 -0.00270 A3 -0.03296 0.00821 0.00945 -0.00128 0.00160 A4 -0.01358 0.00616 -0.00198 0.04047 -0.01569 A5 -0.00417 0.00722 0.00145 -0.03082 0.00849 A6 0.01371 -0.01707 -0.00337 0.01423 -0.00493 D1 0.00535 0.00078 0.00036 0.00247 0.00065 D2 -0.00035 -0.00027 -0.00094 -0.00030 0.00264 D3 0.00268 0.00197 0.00072 0.00096 -0.00262 D4 -0.00303 0.00091 -0.00057 -0.00180 -0.00063 A1 A2 A3 A4 A5 A1 0.17709 A2 -0.01590 0.16656 A3 0.02186 0.01309 0.15121 A4 -0.00751 0.00293 -0.00781 0.17703 A5 -0.00793 -0.00034 -0.00094 0.02313 0.15131 A6 0.00384 0.00690 -0.00220 -0.01675 0.01407 D1 0.01586 -0.00899 -0.01302 0.01719 -0.01459 D2 0.00033 0.00043 -0.00184 0.00117 -0.00167 D3 0.00044 -0.00403 -0.00139 0.00019 -0.00224 D4 -0.01508 0.00539 0.00979 -0.01582 0.01068 A6 D1 D2 D3 D4 A6 0.16956 D1 -0.00861 0.05562 D2 -0.00395 0.00374 0.04666 D3 0.00055 0.00595 -0.04330 0.04766 D4 0.00521 -0.04160 -0.00470 -0.00592 0.03530 ITU= 0 Eigenvalues --- 0.01490 0.09016 0.11906 0.12716 0.17773 Eigenvalues --- 0.19129 0.22808 0.30926 0.32918 0.92635 Eigenvalues --- 1.022801000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.00474848D-04 EMin= 1.48956172D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03160217 RMS(Int)= 0.00095368 Iteration 2 RMS(Cart)= 0.00077254 RMS(Int)= 0.00029925 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00029925 Iteration 1 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27104 -0.00028 0.00000 -0.00031 -0.00031 2.27074 R2 2.89134 0.00045 0.00000 0.00105 0.00105 2.89239 R3 2.09489 0.00010 0.00000 0.00087 0.00087 2.09576 R4 2.27104 -0.00028 0.00000 -0.00041 -0.00041 2.27063 R5 2.09489 0.00010 0.00000 0.00092 0.00092 2.09581 A1 2.09034 -0.00048 0.00000 0.00678 0.00630 2.09664 A2 2.13752 0.00028 0.00000 0.00005 -0.00043 2.13709 A3 2.04614 0.00108 0.00000 0.00043 -0.00006 2.04608 A4 2.09032 -0.00048 0.00000 0.00717 0.00671 2.09703 A5 2.04617 0.00108 0.00000 -0.00018 -0.00065 2.04552 A6 2.13752 0.00028 0.00000 0.00013 -0.00033 2.13719 D1 -1.69646 -0.00886 0.00000 0.00000 0.00000 -1.69646 D2 1.30361 -0.00203 0.00000 0.05461 0.05462 1.35823 D3 1.30356 -0.00203 0.00000 0.05559 0.05560 1.35916 D4 -1.97955 0.00481 0.00000 0.11020 0.11022 -1.86933 Item Value Threshold Converged? Maximum Force 0.001873 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.050224 0.001800 NO RMS Displacement 0.031617 0.001200 NO Predicted change in Energy=-1.528685D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.880871 -0.721301 1.420244 2 6 0 0.019808 0.032366 1.165961 3 6 0 1.324067 -0.032019 1.964374 4 8 0 1.507476 0.721120 2.882472 5 1 0 -0.078215 0.846091 0.418839 6 1 0 2.033431 -0.846258 1.711752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201622 0.000000 3 C 2.373381 1.530588 0.000000 4 O 3.150062 2.373594 1.201566 0.000000 5 H 2.025780 1.109031 2.264100 2.932495 0.000000 6 H 2.931510 2.263746 1.109054 2.025805 2.999120 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 34.7458685 5.1597394 5.0498121 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6537121906 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.69D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.011145 0.018818 0.018613 Rot= 0.999994 -0.001898 -0.000014 0.002939 Ang= -0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891321086 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001397854 -0.002332280 -0.002278975 2 6 -0.001354962 0.004319257 0.002368009 3 6 -0.001538829 -0.004406570 0.002251324 4 8 0.001412884 0.002395251 -0.002242216 5 1 0.000060614 -0.000039308 -0.000029604 6 1 0.000022439 0.000063649 -0.000068538 ------------------------------------------------------------------- Cartesian Forces: Max 0.004406570 RMS 0.002085896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005265746 RMS 0.001572210 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 74 out of 101 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= -1.57D-04 DEPred=-1.53D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 7.0376D-01 4.0596D-01 Trust test= 1.03D+00 RLast= 1.35D-01 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95345 R2 0.03192 0.22104 R3 0.02856 0.00836 0.31486 R4 -0.04894 0.05561 0.00769 0.98104 R5 0.01789 0.00295 -0.00918 0.01186 0.32134 A1 0.03393 -0.00007 -0.01106 -0.01485 0.00111 A2 0.02088 -0.01509 -0.00613 0.00897 -0.00273 A3 -0.03271 0.00833 0.00948 -0.00128 0.00164 A4 -0.01379 0.00625 -0.00196 0.04038 -0.01568 A5 -0.00390 0.00730 0.00147 -0.03078 0.00852 A6 0.01381 -0.01717 -0.00339 0.01430 -0.00495 D1 0.00429 0.00054 0.00028 0.00231 0.00054 D2 -0.00045 -0.00030 -0.00094 -0.00031 0.00263 D3 0.00254 0.00203 0.00073 0.00090 -0.00261 D4 -0.00220 0.00118 -0.00050 -0.00172 -0.00052 A1 A2 A3 A4 A5 A1 0.17683 A2 -0.01570 0.16645 A3 0.02212 0.01277 0.15117 A4 -0.00781 0.00315 -0.00748 0.17670 A5 -0.00763 -0.00068 -0.00108 0.02350 0.15108 A6 0.00401 0.00681 -0.00246 -0.01657 0.01380 D1 0.01464 -0.00769 -0.01238 0.01569 -0.01359 D2 0.00022 0.00055 -0.00178 0.00104 -0.00158 D3 0.00025 -0.00389 -0.00117 -0.00002 -0.00199 D4 -0.01416 0.00435 0.00943 -0.01468 0.01002 A6 D1 D2 D3 D4 A6 0.16948 D1 -0.00754 0.05141 D2 -0.00385 0.00337 0.04663 D3 0.00067 0.00497 -0.04339 0.04752 D4 0.00436 -0.03875 -0.00446 -0.00517 0.03344 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01446 0.09004 0.11896 0.12692 0.17657 Eigenvalues --- 0.19115 0.22834 0.30929 0.32919 0.92618 Eigenvalues --- 1.022821000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.60007014D-07 EMin= 1.44588889D-02 Quartic linear search produced a step of 0.05161. Iteration 1 RMS(Cart)= 0.00159528 RMS(Int)= 0.00001628 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00001611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001611 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27074 -0.00007 -0.00002 -0.00007 -0.00008 2.27065 R2 2.89239 -0.00004 0.00005 -0.00019 -0.00014 2.89225 R3 2.09576 -0.00001 0.00004 -0.00005 -0.00000 2.09576 R4 2.27063 0.00000 -0.00002 0.00003 0.00001 2.27064 R5 2.09581 -0.00002 0.00005 -0.00008 -0.00004 2.09577 A1 2.09664 0.00000 0.00033 -0.00028 0.00002 2.09667 A2 2.13709 0.00018 -0.00002 0.00048 0.00043 2.13752 A3 2.04608 0.00010 -0.00000 -0.00023 -0.00026 2.04582 A4 2.09703 -0.00002 0.00035 -0.00044 -0.00012 2.09691 A5 2.04552 0.00014 -0.00003 0.00009 0.00003 2.04555 A6 2.13719 0.00016 -0.00002 0.00037 0.00033 2.13752 D1 -1.69646 -0.00527 0.00000 0.00000 -0.00000 -1.69646 D2 1.35823 -0.00169 0.00282 0.00025 0.00307 1.36130 D3 1.35916 -0.00173 0.00287 -0.00030 0.00257 1.36173 D4 -1.86933 0.00185 0.00569 -0.00005 0.00564 -1.86370 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.002807 0.001800 NO RMS Displacement 0.001596 0.001200 NO Predicted change in Energy=-4.495997D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.881520 -0.720736 1.420796 2 6 0 0.019434 0.032565 1.166611 3 6 0 1.323606 -0.032398 1.964976 4 8 0 1.507182 0.720648 2.883126 5 1 0 -0.077003 0.844985 0.417866 6 1 0 2.033996 -0.845064 1.710267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201578 0.000000 3 C 2.373294 1.530514 0.000000 4 O 3.149904 2.373452 1.201573 0.000000 5 H 2.025981 1.109030 2.263859 2.933021 0.000000 6 H 2.932488 2.263681 1.109034 2.025978 2.997146 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 34.7427054 5.1605447 5.0497607 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6557680786 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.69D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000642 0.000515 0.000916 Rot= 1.000000 -0.000039 0.000005 0.000139 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891321537 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001257156 -0.002281852 -0.002256035 2 6 -0.001191833 0.004075712 0.002290319 3 6 -0.001502346 -0.004093743 0.002111029 4 8 0.001433636 0.002292316 -0.002154089 5 1 0.000001436 0.000002686 0.000008798 6 1 0.000001950 0.000004881 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.004093743 RMS 0.001980136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005075989 RMS 0.001514363 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.51D-07 DEPred=-4.50D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.94D-03 DXMaxT set to 4.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95502 R2 0.03207 0.22084 R3 0.02839 0.00820 0.31477 R4 -0.04821 0.05593 0.00779 0.98108 R5 0.01789 0.00283 -0.00926 0.01200 0.32128 A1 0.03543 -0.00010 -0.01134 -0.01394 0.00102 A2 0.01973 -0.01492 -0.00582 0.00810 -0.00258 A3 -0.03385 0.00797 0.00942 -0.00152 0.00150 A4 -0.01336 0.00568 -0.00244 0.04131 -0.01601 A5 -0.00374 0.00775 0.00176 -0.03123 0.00876 A6 0.01321 -0.01685 -0.00306 0.01356 -0.00474 D1 0.00568 -0.00042 -0.00064 0.00427 -0.00005 D2 -0.00003 -0.00009 -0.00087 -0.00031 0.00272 D3 0.00188 0.00145 0.00043 0.00121 -0.00289 D4 -0.00383 0.00177 0.00020 -0.00337 -0.00013 A1 A2 A3 A4 A5 A1 0.17812 A2 -0.01657 0.16695 A3 0.02082 0.01393 0.15172 A4 -0.00790 0.00361 -0.00851 0.17507 A5 -0.00712 -0.00135 -0.00068 0.02481 0.15019 A6 0.00375 0.00676 -0.00157 -0.01564 0.01295 D1 0.01506 -0.00731 -0.01468 0.01293 -0.01119 D2 0.00076 0.00002 -0.00189 0.00164 -0.00189 D3 -0.00081 -0.00273 -0.00130 -0.00171 -0.00098 D4 -0.01511 0.00460 0.01149 -0.01300 0.00832 A6 D1 D2 D3 D4 A6 0.16903 D1 -0.00611 0.04698 D2 -0.00431 0.00461 0.04661 D3 0.00186 0.00169 -0.04316 0.04651 D4 0.00366 -0.03636 -0.00548 -0.00266 0.03254 ITU= 0 1 0 Eigenvalues --- 0.01467 0.08923 0.11780 0.12705 0.17687 Eigenvalues --- 0.19162 0.22755 0.30920 0.32919 0.92803 Eigenvalues --- 1.022811000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.82893468D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98050 0.01950 Iteration 1 RMS(Cart)= 0.00008469 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27065 0.00001 0.00000 0.00001 0.00001 2.27066 R2 2.89225 -0.00000 0.00000 -0.00002 -0.00002 2.89224 R3 2.09576 -0.00000 0.00000 -0.00001 -0.00001 2.09575 R4 2.27064 0.00001 -0.00000 0.00002 0.00002 2.27066 R5 2.09577 -0.00000 0.00000 -0.00002 -0.00002 2.09575 A1 2.09667 0.00009 -0.00000 0.00004 0.00004 2.09671 A2 2.13752 0.00009 -0.00001 0.00001 0.00001 2.13753 A3 2.04582 0.00008 0.00001 -0.00007 -0.00006 2.04576 A4 2.09691 0.00008 0.00000 -0.00008 -0.00008 2.09683 A5 2.04555 0.00009 -0.00000 0.00008 0.00008 2.04563 A6 2.13752 0.00009 -0.00001 0.00001 -0.00000 2.13752 D1 -1.69646 -0.00508 0.00000 0.00000 0.00000 -1.69646 D2 1.36130 -0.00169 -0.00006 0.00011 0.00005 1.36135 D3 1.36173 -0.00171 -0.00005 -0.00012 -0.00017 1.36156 D4 -1.86370 0.00169 -0.00011 -0.00001 -0.00012 -1.86382 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-1.645854D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2016 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5305 -DE/DX = 0.0 ! ! R3 R(2,5) 1.109 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2016 -DE/DX = 0.0 ! ! R5 R(3,6) 1.109 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.1301 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 122.4711 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 117.217 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 120.1441 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 117.2014 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 122.4709 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -97.2 -DE/DX = -0.0051 ! ! D2 D(1,2,3,6) 77.9966 -DE/DX = -0.0017 ! ! D3 D(5,2,3,4) 78.0215 -DE/DX = -0.0017 ! ! D4 D(5,2,3,6) -106.7819 -DE/DX = 0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01216713 RMS(Int)= 0.00813548 Iteration 2 RMS(Cart)= 0.00015055 RMS(Int)= 0.00813382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00813382 Iteration 1 RMS(Cart)= 0.00306230 RMS(Int)= 0.00204878 Iteration 2 RMS(Cart)= 0.00077198 RMS(Int)= 0.00223358 Iteration 3 RMS(Cart)= 0.00019467 RMS(Int)= 0.00233203 Iteration 4 RMS(Cart)= 0.00004909 RMS(Int)= 0.00235958 Iteration 5 RMS(Cart)= 0.00001238 RMS(Int)= 0.00236669 Iteration 6 RMS(Cart)= 0.00000312 RMS(Int)= 0.00236849 Iteration 7 RMS(Cart)= 0.00000079 RMS(Int)= 0.00236895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.882571 -0.709345 1.436395 2 6 0 0.024934 0.027086 1.157219 3 6 0 1.329468 -0.027005 1.955792 4 8 0 1.493693 0.709308 2.891051 5 1 0 -0.079216 0.842792 0.413100 6 1 0 2.039389 -0.842836 1.710084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201597 0.000000 3 C 2.372441 1.530507 0.000000 4 O 3.126537 2.372520 1.201597 0.000000 5 H 2.025251 1.109025 2.262926 2.938043 0.000000 6 H 2.937784 2.262842 1.109027 2.025245 3.001999 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 33.9310045 5.2223163 5.0756649 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7407459597 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.69D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002802 0.005431 0.004518 Rot= 0.999999 -0.000532 0.000004 0.000912 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890765296 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002211711 -0.003428785 -0.003054007 2 6 -0.002741863 0.008529443 0.004126219 3 6 -0.002429238 -0.008536381 0.004325152 4 8 0.001711491 0.003432447 -0.003365090 5 1 0.000278694 -0.000958706 -0.001224927 6 1 0.000969205 0.000961983 -0.000807347 ------------------------------------------------------------------- Cartesian Forces: Max 0.008536381 RMS 0.003740147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008180985 RMS 0.002550530 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95502 R2 0.03207 0.22084 R3 0.02839 0.00820 0.31477 R4 -0.04821 0.05593 0.00779 0.98108 R5 0.01789 0.00283 -0.00926 0.01200 0.32128 A1 0.03543 -0.00010 -0.01134 -0.01394 0.00102 A2 0.01973 -0.01492 -0.00582 0.00810 -0.00258 A3 -0.03385 0.00797 0.00942 -0.00152 0.00150 A4 -0.01336 0.00568 -0.00244 0.04131 -0.01601 A5 -0.00374 0.00775 0.00176 -0.03123 0.00876 A6 0.01321 -0.01685 -0.00306 0.01356 -0.00474 D1 0.00568 -0.00042 -0.00064 0.00427 -0.00005 D2 -0.00003 -0.00009 -0.00087 -0.00031 0.00272 D3 0.00188 0.00145 0.00043 0.00121 -0.00289 D4 -0.00383 0.00177 0.00020 -0.00337 -0.00013 A1 A2 A3 A4 A5 A1 0.17812 A2 -0.01657 0.16695 A3 0.02082 0.01393 0.15172 A4 -0.00790 0.00361 -0.00851 0.17507 A5 -0.00712 -0.00135 -0.00068 0.02481 0.15019 A6 0.00375 0.00676 -0.00157 -0.01564 0.01295 D1 0.01506 -0.00731 -0.01468 0.01293 -0.01119 D2 0.00076 0.00002 -0.00189 0.00164 -0.00189 D3 -0.00081 -0.00273 -0.00130 -0.00171 -0.00098 D4 -0.01511 0.00460 0.01149 -0.01300 0.00832 A6 D1 D2 D3 D4 A6 0.16903 D1 -0.00611 0.04698 D2 -0.00431 0.00461 0.04661 D3 0.00186 0.00169 -0.04316 0.04651 D4 0.00366 -0.03636 -0.00548 -0.00266 0.03254 ITU= 0 Eigenvalues --- 0.01474 0.08930 0.11784 0.12708 0.17688 Eigenvalues --- 0.19171 0.22755 0.30920 0.32919 0.92803 Eigenvalues --- 1.022811000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.18366996D-04 EMin= 1.47375686D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03291337 RMS(Int)= 0.00102666 Iteration 2 RMS(Cart)= 0.00082781 RMS(Int)= 0.00032105 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00032105 Iteration 1 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27069 -0.00028 0.00000 -0.00027 -0.00027 2.27042 R2 2.89224 0.00044 0.00000 0.00069 0.00069 2.89293 R3 2.09575 0.00009 0.00000 0.00070 0.00070 2.09646 R4 2.27069 -0.00028 0.00000 -0.00013 -0.00013 2.27056 R5 2.09576 0.00009 0.00000 0.00063 0.00063 2.09638 A1 2.09538 -0.00049 0.00000 0.00772 0.00725 2.10263 A2 2.13619 0.00023 0.00000 0.00023 -0.00025 2.13594 A3 2.04444 0.00100 0.00000 -0.00156 -0.00203 2.04240 A4 2.09550 -0.00050 0.00000 0.00588 0.00535 2.10084 A5 2.04431 0.00100 0.00000 0.00070 0.00017 2.04448 A6 2.13617 0.00023 0.00000 0.00020 -0.00033 2.13584 D1 -1.63363 -0.00818 0.00000 0.00000 0.00000 -1.63363 D2 1.38234 -0.00178 0.00000 0.05891 0.05892 1.44125 D3 1.38255 -0.00178 0.00000 0.05560 0.05561 1.43816 D4 -1.88467 0.00462 0.00000 0.11450 0.11452 -1.77015 Item Value Threshold Converged? Maximum Force 0.001910 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.051496 0.001800 NO RMS Displacement 0.032935 0.001200 NO Predicted change in Energy=-1.622428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.899906 -0.696897 1.441829 2 6 0 0.016488 0.031331 1.170898 3 6 0 1.321121 -0.032571 1.969282 4 8 0 1.495618 0.697642 2.907369 5 1 0 -0.059446 0.817096 0.391431 6 1 0 2.051821 -0.816601 1.682834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201456 0.000000 3 C 2.377498 1.530872 0.000000 4 O 3.135456 2.376369 1.201527 0.000000 5 H 2.025311 1.109397 2.262192 2.960142 0.000000 6 H 2.963967 2.263547 1.109359 2.025285 2.965490 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 34.1211660 5.2038396 5.0419516 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6473457387 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.70D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.011677 0.018164 0.018086 Rot= 0.999993 -0.001698 0.000049 0.003384 Ang= -0.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890929119 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001169347 -0.001983323 -0.001926015 2 6 -0.001111836 0.003558067 0.002040316 3 6 -0.001275151 -0.003403466 0.001931228 4 8 0.001206245 0.001883955 -0.001894546 5 1 0.000029031 -0.000009452 -0.000088036 6 1 -0.000017636 -0.000045781 -0.000062947 ------------------------------------------------------------------- Cartesian Forces: Max 0.003558067 RMS 0.001709732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004365148 RMS 0.001304348 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 75 out of 101 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= -1.64D-04 DEPred=-1.62D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 7.0376D-01 4.2177D-01 Trust test= 1.01D+00 RLast= 1.41D-01 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95483 R2 0.03225 0.22089 R3 0.02846 0.00811 0.31475 R4 -0.04841 0.05617 0.00787 0.98086 R5 0.01795 0.00278 -0.00929 0.01207 0.32126 A1 0.03520 -0.00014 -0.01124 -0.01423 0.00110 A2 0.01982 -0.01495 -0.00586 0.00821 -0.00261 A3 -0.03344 0.00800 0.00924 -0.00100 0.00137 A4 -0.01356 0.00551 -0.00234 0.04102 -0.01594 A5 -0.00345 0.00807 0.00161 -0.03081 0.00867 A6 0.01326 -0.01681 -0.00308 0.01363 -0.00476 D1 0.00428 -0.00099 0.00001 0.00242 0.00040 D2 -0.00013 -0.00013 -0.00082 -0.00045 0.00275 D3 0.00184 0.00121 0.00046 0.00112 -0.00288 D4 -0.00257 0.00207 -0.00037 -0.00175 -0.00054 A1 A2 A3 A4 A5 A1 0.17811 A2 -0.01652 0.16692 A3 0.02085 0.01383 0.15161 A4 -0.00774 0.00362 -0.00874 0.17543 A5 -0.00742 -0.00135 -0.00020 0.02416 0.15132 A6 0.00371 0.00676 -0.00151 -0.01573 0.01311 D1 0.01546 -0.00710 -0.01519 0.01448 -0.01406 D2 0.00079 0.00004 -0.00193 0.00175 -0.00210 D3 -0.00056 -0.00278 -0.00172 -0.00131 -0.00165 D4 -0.01523 0.00435 0.01154 -0.01404 0.01032 A6 D1 D2 D3 D4 A6 0.16905 D1 -0.00650 0.05268 D2 -0.00434 0.00501 0.04664 D3 0.00177 0.00372 -0.04301 0.04684 D4 0.00392 -0.03962 -0.00571 -0.00421 0.03403 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01437 0.08928 0.11805 0.12804 0.17729 Eigenvalues --- 0.19155 0.22759 0.30906 0.32919 0.92760 Eigenvalues --- 1.022801000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.01875567D-07 EMin= 1.43713124D-02 Quartic linear search produced a step of 0.02911. Iteration 1 RMS(Cart)= 0.00155603 RMS(Int)= 0.00000999 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000977 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000977 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27042 -0.00012 -0.00001 -0.00015 -0.00016 2.27026 R2 2.89293 -0.00002 0.00002 -0.00004 -0.00002 2.89291 R3 2.09646 0.00005 0.00002 0.00022 0.00024 2.09670 R4 2.27056 -0.00016 -0.00000 -0.00027 -0.00027 2.27029 R5 2.09638 0.00004 0.00002 0.00025 0.00027 2.09666 A1 2.10263 0.00005 0.00021 0.00015 0.00034 2.10297 A2 2.13594 0.00008 -0.00001 0.00011 0.00009 2.13603 A3 2.04240 0.00007 -0.00006 -0.00017 -0.00025 2.04216 A4 2.10084 0.00018 0.00016 0.00118 0.00132 2.10216 A5 2.04448 -0.00008 0.00000 -0.00144 -0.00145 2.04302 A6 2.13584 0.00007 -0.00001 0.00024 0.00022 2.13606 D1 -1.63363 -0.00437 0.00000 0.00000 0.00000 -1.63363 D2 1.44125 -0.00150 0.00171 -0.00033 0.00139 1.44264 D3 1.43816 -0.00136 0.00162 0.00127 0.00288 1.44104 D4 -1.77015 0.00150 0.00333 0.00094 0.00427 -1.76587 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.002665 0.001800 NO RMS Displacement 0.001557 0.001200 NO Predicted change in Energy=-4.268148D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.900211 -0.696786 1.441858 2 6 0 0.016157 0.031558 1.171537 3 6 0 1.320703 -0.032154 1.970057 4 8 0 1.496282 0.697155 2.908463 5 1 0 -0.058580 0.815865 0.390304 6 1 0 2.051346 -0.815638 1.681423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201371 0.000000 3 C 2.377644 1.530860 0.000000 4 O 3.136428 2.377120 1.201385 0.000000 5 H 2.025395 1.109526 2.262118 2.961894 0.000000 6 H 2.963648 2.262679 1.109503 2.025405 2.963205 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 34.1519021 5.2016055 5.0392896 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6431968696 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.69D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000205 0.001426 0.000975 Rot= 1.000000 -0.000193 -0.000018 0.000020 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890929625 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001048471 -0.001993929 -0.001850309 2 6 -0.000989198 0.003571179 0.001899269 3 6 -0.001227510 -0.003503035 0.001705993 4 8 0.001185199 0.001956013 -0.001742215 5 1 0.000000749 -0.000013281 -0.000016515 6 1 -0.000017710 -0.000016948 0.000003777 ------------------------------------------------------------------- Cartesian Forces: Max 0.003571179 RMS 0.001679835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004245383 RMS 0.001266419 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.06D-07 DEPred=-4.27D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 5.73D-03 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95618 R2 0.03222 0.22085 R3 0.02775 0.00811 0.31511 R4 -0.04519 0.05636 0.00630 0.98701 R5 0.01710 0.00271 -0.00888 0.01049 0.32166 A1 0.03231 -0.00061 -0.01000 -0.01798 0.00198 A2 0.01949 -0.01497 -0.00569 0.00756 -0.00244 A3 -0.03122 0.00837 0.00828 0.00190 0.00069 A4 -0.01000 0.00628 -0.00378 0.04458 -0.01670 A5 -0.00775 0.00715 0.00335 -0.03513 0.00959 A6 0.01055 -0.01721 -0.00189 0.00985 -0.00386 D1 0.00883 -0.00050 -0.00209 0.00989 -0.00145 D2 -0.00387 -0.00086 0.00073 -0.00466 0.00370 D3 0.00755 0.00220 -0.00197 0.00827 -0.00454 D4 -0.00516 0.00184 0.00085 -0.00629 0.00061 A1 A2 A3 A4 A5 A1 0.17788 A2 -0.01611 0.16699 A3 0.02101 0.01352 0.15150 A4 -0.00526 0.00323 -0.01062 0.16890 A5 -0.01037 -0.00087 0.00203 0.03197 0.14199 A6 0.00401 0.00717 -0.00176 -0.01421 0.01132 D1 0.01268 -0.00790 -0.01301 0.01554 -0.01539 D2 -0.00084 0.00050 -0.00071 0.00706 -0.00843 D3 0.00048 -0.00356 -0.00248 -0.00714 0.00529 D4 -0.01303 0.00484 0.00982 -0.01562 0.01225 A6 D1 D2 D3 D4 A6 0.16977 D1 -0.00968 0.06051 D2 -0.00510 0.00283 0.04254 D3 0.00168 0.00861 -0.03892 0.04358 D4 0.00626 -0.04474 -0.00354 -0.00828 0.03725 ITU= 0 1 0 Eigenvalues --- 0.01487 0.07635 0.10950 0.12903 0.17620 Eigenvalues --- 0.18995 0.22776 0.31010 0.32906 0.93344 Eigenvalues --- 1.024551000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.08022914D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14172 -0.14172 Iteration 1 RMS(Cart)= 0.00039404 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27026 -0.00001 -0.00002 0.00002 -0.00001 2.27026 R2 2.89291 -0.00000 -0.00000 -0.00002 -0.00002 2.89289 R3 2.09670 0.00000 0.00003 -0.00002 0.00002 2.09672 R4 2.27029 -0.00000 -0.00004 -0.00001 -0.00004 2.27024 R5 2.09666 -0.00000 0.00004 0.00001 0.00005 2.09671 A1 2.10297 0.00004 0.00005 -0.00015 -0.00010 2.10286 A2 2.13603 0.00006 0.00001 -0.00002 -0.00001 2.13602 A3 2.04216 0.00007 -0.00004 0.00019 0.00016 2.04231 A4 2.10216 0.00010 0.00019 0.00027 0.00046 2.10262 A5 2.04302 0.00002 -0.00021 -0.00026 -0.00047 2.04255 A6 2.13606 0.00005 0.00003 -0.00004 -0.00001 2.13605 D1 -1.63363 -0.00425 0.00000 0.00000 -0.00000 -1.63363 D2 1.44264 -0.00145 0.00020 -0.00056 -0.00036 1.44228 D3 1.44104 -0.00138 0.00041 0.00035 0.00076 1.44180 D4 -1.76587 0.00141 0.00061 -0.00020 0.00040 -1.76547 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000656 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-4.196833D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2014 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5309 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1095 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2014 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1095 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.4911 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.3853 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 117.0069 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 120.4451 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 117.0566 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.3871 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -93.6 -DE/DX = -0.0042 ! ! D2 D(1,2,3,6) 82.6574 -DE/DX = -0.0015 ! ! D3 D(5,2,3,4) 82.5656 -DE/DX = -0.0014 ! ! D4 D(5,2,3,6) -101.177 -DE/DX = 0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01204426 RMS(Int)= 0.00812806 Iteration 2 RMS(Cart)= 0.00014752 RMS(Int)= 0.00812649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00812649 Iteration 1 RMS(Cart)= 0.00302395 RMS(Int)= 0.00204256 Iteration 2 RMS(Cart)= 0.00076058 RMS(Int)= 0.00222652 Iteration 3 RMS(Cart)= 0.00019135 RMS(Int)= 0.00232430 Iteration 4 RMS(Cart)= 0.00004814 RMS(Int)= 0.00235159 Iteration 5 RMS(Cart)= 0.00001211 RMS(Int)= 0.00235862 Iteration 6 RMS(Cart)= 0.00000305 RMS(Int)= 0.00236040 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00236085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.900893 -0.685326 1.456960 2 6 0 0.021428 0.025983 1.162544 3 6 0 1.326319 -0.026158 1.961323 4 8 0 1.483474 0.685444 2.916429 5 1 0 -0.061184 0.813245 0.385069 6 1 0 2.056553 -0.813188 1.681317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201382 0.000000 3 C 2.376837 1.530851 0.000000 4 O 3.113561 2.376674 1.201376 0.000000 5 H 2.024790 1.109537 2.261490 2.968178 0.000000 6 H 2.968698 2.261651 1.109532 2.024801 2.968224 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 33.3904406 5.2627120 5.0633694 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7245800798 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.70D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002637 0.006530 0.004625 Rot= 0.999999 -0.000684 -0.000018 0.000915 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890444608 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001963897 -0.003147957 -0.002611582 2 6 -0.002489196 0.008122518 0.003648929 3 6 -0.002117378 -0.008110679 0.003852271 4 8 0.001440629 0.003143698 -0.002915481 5 1 0.000277770 -0.001041616 -0.001190349 6 1 0.000924277 0.001034036 -0.000783788 ------------------------------------------------------------------- Cartesian Forces: Max 0.008122518 RMS 0.003470147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007334084 RMS 0.002308883 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95618 R2 0.03222 0.22085 R3 0.02775 0.00811 0.31511 R4 -0.04519 0.05636 0.00630 0.98701 R5 0.01710 0.00271 -0.00888 0.01049 0.32166 A1 0.03231 -0.00061 -0.01000 -0.01798 0.00198 A2 0.01949 -0.01497 -0.00569 0.00756 -0.00244 A3 -0.03122 0.00837 0.00828 0.00190 0.00069 A4 -0.01000 0.00628 -0.00378 0.04458 -0.01670 A5 -0.00775 0.00715 0.00335 -0.03513 0.00959 A6 0.01055 -0.01721 -0.00189 0.00985 -0.00386 D1 0.00883 -0.00050 -0.00209 0.00989 -0.00145 D2 -0.00387 -0.00086 0.00073 -0.00466 0.00370 D3 0.00755 0.00220 -0.00197 0.00827 -0.00454 D4 -0.00516 0.00184 0.00085 -0.00629 0.00061 A1 A2 A3 A4 A5 A1 0.17788 A2 -0.01611 0.16699 A3 0.02101 0.01352 0.15150 A4 -0.00526 0.00323 -0.01062 0.16890 A5 -0.01037 -0.00087 0.00203 0.03197 0.14199 A6 0.00401 0.00717 -0.00176 -0.01421 0.01132 D1 0.01268 -0.00790 -0.01301 0.01554 -0.01539 D2 -0.00084 0.00050 -0.00071 0.00706 -0.00843 D3 0.00048 -0.00356 -0.00248 -0.00714 0.00529 D4 -0.01303 0.00484 0.00982 -0.01562 0.01225 A6 D1 D2 D3 D4 A6 0.16977 D1 -0.00968 0.06051 D2 -0.00510 0.00283 0.04254 D3 0.00168 0.00861 -0.03892 0.04358 D4 0.00626 -0.04474 -0.00354 -0.00828 0.03725 ITU= 0 Eigenvalues --- 0.01495 0.07644 0.10941 0.12906 0.17621 Eigenvalues --- 0.19005 0.22775 0.31010 0.32906 0.93344 Eigenvalues --- 1.024551000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.16686990D-04 EMin= 1.49477593D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03289107 RMS(Int)= 0.00101147 Iteration 2 RMS(Cart)= 0.00081531 RMS(Int)= 0.00031537 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00031537 Iteration 1 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27028 -0.00028 0.00000 -0.00012 -0.00012 2.27016 R2 2.89289 0.00042 0.00000 0.00045 0.00045 2.89333 R3 2.09672 0.00007 0.00000 0.00054 0.00054 2.09726 R4 2.27027 -0.00027 0.00000 -0.00029 -0.00029 2.26998 R5 2.09671 0.00007 0.00000 0.00084 0.00084 2.09755 A1 2.10176 -0.00054 0.00000 0.00578 0.00522 2.10697 A2 2.13490 0.00019 0.00000 -0.00012 -0.00069 2.13421 A3 2.04122 0.00093 0.00000 0.00034 -0.00023 2.04099 A4 2.10152 -0.00052 0.00000 0.00931 0.00889 2.11041 A5 2.04146 0.00091 0.00000 -0.00360 -0.00403 2.03744 A6 2.13494 0.00018 0.00000 -0.00057 -0.00099 2.13395 D1 -1.57080 -0.00733 0.00000 0.00000 0.00000 -1.57080 D2 1.46326 -0.00149 0.00000 0.05231 0.05231 1.51557 D3 1.46278 -0.00147 0.00000 0.06072 0.06073 1.52351 D4 -1.78635 0.00437 0.00000 0.11302 0.11304 -1.67331 Item Value Threshold Converged? Maximum Force 0.001941 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.052634 0.001800 NO RMS Displacement 0.032928 0.001200 NO Predicted change in Energy=-1.615181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.915365 -0.673745 1.461711 2 6 0 0.013458 0.032442 1.175792 3 6 0 1.318163 -0.029611 1.974617 4 8 0 1.488005 0.672068 2.934684 5 1 0 -0.042773 0.785392 0.362399 6 1 0 2.064208 -0.786547 1.654439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201317 0.000000 3 C 2.380468 1.531087 0.000000 4 O 3.123628 2.382669 1.201220 0.000000 5 H 2.024596 1.109822 2.261775 2.995459 0.000000 6 H 2.987930 2.259518 1.109977 2.024499 2.929117 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 33.6142040 5.2414135 5.0276195 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6282795113 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.69D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.010281 0.024362 0.018804 Rot= 0.999992 -0.002661 -0.000127 0.002961 Ang= -0.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890610794 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000928948 -0.001512238 -0.001460845 2 6 -0.000937315 0.002835718 0.001508771 3 6 -0.000997924 -0.003225835 0.001713506 4 8 0.000838934 0.001734302 -0.001601056 5 1 0.000084653 0.000075611 -0.000005250 6 1 0.000082704 0.000092441 -0.000155125 ------------------------------------------------------------------- Cartesian Forces: Max 0.003225835 RMS 0.001436536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003535548 RMS 0.001061588 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 76 out of 101 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= -1.66D-04 DEPred=-1.62D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 7.0933D-01 4.1707D-01 Trust test= 1.03D+00 RLast= 1.39D-01 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95594 R2 0.03247 0.22094 R3 0.02781 0.00803 0.31509 R4 -0.04541 0.05656 0.00636 0.98682 R5 0.01716 0.00266 -0.00890 0.01055 0.32165 A1 0.03200 -0.00079 -0.00991 -0.01822 0.00204 A2 0.01961 -0.01507 -0.00573 0.00767 -0.00247 A3 -0.03073 0.00868 0.00813 0.00228 0.00059 A4 -0.01033 0.00638 -0.00368 0.04430 -0.01663 A5 -0.00715 0.00708 0.00317 -0.03463 0.00945 A6 0.01074 -0.01748 -0.00194 0.01003 -0.00391 D1 0.00630 -0.00053 -0.00134 0.00780 -0.00088 D2 -0.00409 -0.00109 0.00080 -0.00482 0.00374 D3 0.00721 0.00254 -0.00188 0.00796 -0.00446 D4 -0.00317 0.00198 0.00026 -0.00466 0.00016 A1 A2 A3 A4 A5 A1 0.17820 A2 -0.01600 0.16693 A3 0.02045 0.01333 0.15245 A4 -0.00535 0.00338 -0.01050 0.16859 A5 -0.01039 -0.00114 0.00210 0.03243 0.14136 A6 0.00436 0.00706 -0.00231 -0.01389 0.01073 D1 0.01323 -0.00680 -0.01413 0.01380 -0.01322 D2 -0.00045 0.00057 -0.00136 0.00707 -0.00862 D3 0.00005 -0.00338 -0.00179 -0.00761 0.00614 D4 -0.01363 0.00399 0.01098 -0.01434 0.01074 A6 D1 D2 D3 D4 A6 0.16963 D1 -0.00711 0.05386 D2 -0.00483 0.00408 0.04296 D3 0.00195 0.00501 -0.03922 0.04310 D4 0.00423 -0.04044 -0.00467 -0.00546 0.03464 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01447 0.07574 0.10941 0.13052 0.17547 Eigenvalues --- 0.19012 0.22804 0.30996 0.32906 0.93296 Eigenvalues --- 1.024541000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.88468352D-06 EMin= 1.44704739D-02 Quartic linear search produced a step of 0.04945. Iteration 1 RMS(Cart)= 0.00230284 RMS(Int)= 0.00001758 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00001689 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001689 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27016 -0.00018 -0.00001 -0.00027 -0.00027 2.26989 R2 2.89333 -0.00003 0.00002 0.00001 0.00003 2.89337 R3 2.09726 0.00005 0.00003 0.00023 0.00025 2.09751 R4 2.26998 -0.00015 -0.00001 -0.00003 -0.00005 2.26993 R5 2.09755 0.00004 0.00004 -0.00001 0.00003 2.09759 A1 2.10697 0.00010 0.00026 0.00093 0.00116 2.10813 A2 2.13421 0.00010 -0.00003 0.00059 0.00053 2.13475 A3 2.04099 -0.00011 -0.00001 -0.00162 -0.00166 2.03932 A4 2.11041 -0.00014 0.00044 -0.00121 -0.00079 2.10962 A5 2.03744 0.00010 -0.00020 0.00067 0.00044 2.03788 A6 2.13395 0.00017 -0.00005 0.00069 0.00062 2.13457 D1 -1.57080 -0.00354 0.00000 0.00000 0.00000 -1.57080 D2 1.51557 -0.00093 0.00259 0.00305 0.00563 1.52120 D3 1.52351 -0.00132 0.00300 -0.00222 0.00078 1.52429 D4 -1.67331 0.00128 0.00559 0.00083 0.00642 -1.66689 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.003906 0.001800 NO RMS Displacement 0.002303 0.001200 NO Predicted change in Energy=-1.314336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.917131 -0.672650 1.462081 2 6 0 0.012928 0.031827 1.176569 3 6 0 1.317658 -0.030713 1.975347 4 8 0 1.487335 0.671992 2.934661 5 1 0 -0.040706 0.784257 0.362337 6 1 0 2.065612 -0.784714 1.652647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201173 0.000000 3 C 2.381135 1.531103 0.000000 4 O 3.123781 2.382136 1.201195 0.000000 5 H 2.024879 1.109955 2.260781 2.994054 0.000000 6 H 2.990924 2.259845 1.109995 2.024836 2.926285 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 33.6201023 5.2414343 5.0267107 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6288111755 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.69D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000929 -0.001281 0.000505 Rot= 1.000000 0.000261 0.000067 0.000356 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890612415 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000745252 -0.001554702 -0.001422816 2 6 -0.000696771 0.002762666 0.001451072 3 6 -0.000972199 -0.002850868 0.001419673 4 8 0.000883742 0.001586745 -0.001432491 5 1 0.000008581 0.000046931 0.000016569 6 1 0.000031395 0.000009228 -0.000032007 ------------------------------------------------------------------- Cartesian Forces: Max 0.002850868 RMS 0.001326312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003321646 RMS 0.000991762 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.62D-06 DEPred=-1.31D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.90D-03 DXNew= 7.0933D-01 2.6709D-02 Trust test= 1.23D+00 RLast= 8.90D-03 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95873 R2 0.03123 0.22069 R3 0.02856 0.00844 0.31460 R4 -0.05044 0.05527 0.00830 0.98032 R5 0.01854 0.00299 -0.00940 0.01223 0.32121 A1 0.03877 -0.00008 -0.01155 -0.01403 0.00100 A2 0.01620 -0.01468 -0.00560 0.00887 -0.00284 A3 -0.03507 0.00750 0.00985 -0.00359 0.00211 A4 -0.00941 0.00510 -0.00262 0.03875 -0.01512 A5 -0.00784 0.00752 0.00286 -0.03277 0.00895 A6 0.00908 -0.01656 -0.00255 0.01383 -0.00495 D1 0.00999 -0.00223 -0.00029 0.00084 0.00104 D2 -0.00121 0.00027 -0.00089 0.00168 0.00203 D3 0.00472 0.00085 0.00006 0.00007 -0.00237 D4 -0.00649 0.00335 -0.00054 0.00090 -0.00137 A1 A2 A3 A4 A5 A1 0.17735 A2 -0.01905 0.16952 A3 0.02435 0.01428 0.14716 A4 0.00097 0.00102 -0.01535 0.16794 A5 -0.01270 -0.00010 0.00371 0.03235 0.14150 A6 -0.00051 0.00935 0.00097 -0.01425 0.01111 D1 0.02249 -0.01141 -0.02011 0.01496 -0.01411 D2 -0.00577 0.00077 0.00444 0.01093 -0.00979 D3 0.00704 -0.00427 -0.00880 -0.01153 0.00724 D4 -0.02122 0.00791 0.01575 -0.01555 0.01157 A6 D1 D2 D3 D4 A6 0.17058 D1 -0.00930 0.05872 D2 -0.00714 0.00810 0.03716 D3 0.00407 0.00148 -0.03250 0.03547 D4 0.00623 -0.04481 -0.00777 -0.00283 0.03854 ITU= 1 1 0 Eigenvalues --- 0.01497 0.05746 0.10890 0.12620 0.18269 Eigenvalues --- 0.19074 0.22831 0.30917 0.32890 0.92825 Eigenvalues --- 1.025451000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.96020113D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24038 -0.24038 Iteration 1 RMS(Cart)= 0.00087122 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000086 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26989 -0.00000 -0.00007 -0.00001 -0.00007 2.26982 R2 2.89337 -0.00002 0.00001 -0.00006 -0.00005 2.89332 R3 2.09751 0.00002 0.00006 0.00008 0.00014 2.09765 R4 2.26993 -0.00009 -0.00001 -0.00006 -0.00007 2.26986 R5 2.09759 0.00002 0.00001 0.00004 0.00005 2.09764 A1 2.10813 0.00013 0.00028 0.00065 0.00093 2.10907 A2 2.13475 0.00001 0.00013 -0.00014 -0.00002 2.13473 A3 2.03932 -0.00005 -0.00040 -0.00055 -0.00095 2.03837 A4 2.10962 0.00001 -0.00019 -0.00015 -0.00034 2.10928 A5 2.03788 0.00004 0.00011 0.00021 0.00032 2.03820 A6 2.13457 0.00005 0.00015 -0.00004 0.00010 2.13467 D1 -1.57080 -0.00332 0.00000 0.00000 0.00000 -1.57080 D2 1.52120 -0.00104 0.00135 0.00048 0.00184 1.52304 D3 1.52429 -0.00118 0.00019 -0.00106 -0.00087 1.52342 D4 -1.66689 0.00111 0.00154 -0.00057 0.00097 -1.66593 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001638 0.001800 YES RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-1.903302D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2012 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5311 -DE/DX = 0.0 ! ! R3 R(2,5) 1.11 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2012 -DE/DX = -0.0001 ! ! R5 R(3,6) 1.11 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.7872 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 122.312 -DE/DX = 0.0 ! ! A3 A(3,2,5) 116.8446 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.8722 -DE/DX = 0.0 ! ! A5 A(2,3,6) 116.762 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.3019 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -90.0 -DE/DX = -0.0033 ! ! D2 D(1,2,3,6) 87.1586 -DE/DX = -0.001 ! ! D3 D(5,2,3,4) 87.3354 -DE/DX = -0.0012 ! ! D4 D(5,2,3,6) -95.506 -DE/DX = 0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01190380 RMS(Int)= 0.00812199 Iteration 2 RMS(Cart)= 0.00014452 RMS(Int)= 0.00812050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00812050 Iteration 1 RMS(Cart)= 0.00298218 RMS(Int)= 0.00203730 Iteration 2 RMS(Cart)= 0.00074858 RMS(Int)= 0.00222056 Iteration 3 RMS(Cart)= 0.00018795 RMS(Int)= 0.00231776 Iteration 4 RMS(Cart)= 0.00004719 RMS(Int)= 0.00234484 Iteration 5 RMS(Cart)= 0.00001185 RMS(Int)= 0.00235179 Iteration 6 RMS(Cart)= 0.00000298 RMS(Int)= 0.00235355 Iteration 7 RMS(Cart)= 0.00000075 RMS(Int)= 0.00235399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.918720 -0.660595 1.476541 2 6 0 0.017891 0.025221 1.168038 3 6 0 1.323024 -0.025087 1.966975 4 8 0 1.474449 0.660527 2.941562 5 1 0 -0.042943 0.781591 0.357872 6 1 0 2.071995 -0.781657 1.652654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201149 0.000000 3 C 2.381136 1.531078 0.000000 4 O 3.101436 2.381294 1.201173 0.000000 5 H 2.024428 1.110030 2.259603 2.998765 0.000000 6 H 2.998341 2.259480 1.110024 2.024411 2.931411 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 32.9057401 5.3017979 5.0491380 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7072466459 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.70D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002836 0.005079 0.004023 Rot= 0.999999 -0.000424 0.000041 0.001161 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890206943 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001671107 -0.002771814 -0.002152365 2 6 -0.002179240 0.007507003 0.003148031 3 6 -0.001804174 -0.007495467 0.003414609 4 8 0.001143411 0.002758236 -0.002508666 5 1 0.000275719 -0.001098691 -0.001133924 6 1 0.000893176 0.001100732 -0.000767686 ------------------------------------------------------------------- Cartesian Forces: Max 0.007507003 RMS 0.003141085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006385083 RMS 0.002040050 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95873 R2 0.03123 0.22069 R3 0.02856 0.00844 0.31460 R4 -0.05044 0.05527 0.00830 0.98032 R5 0.01854 0.00299 -0.00940 0.01223 0.32121 A1 0.03877 -0.00008 -0.01155 -0.01403 0.00100 A2 0.01620 -0.01468 -0.00560 0.00887 -0.00284 A3 -0.03507 0.00750 0.00985 -0.00359 0.00211 A4 -0.00941 0.00510 -0.00262 0.03875 -0.01512 A5 -0.00784 0.00752 0.00286 -0.03277 0.00895 A6 0.00908 -0.01656 -0.00255 0.01383 -0.00495 D1 0.00999 -0.00223 -0.00029 0.00084 0.00104 D2 -0.00121 0.00027 -0.00089 0.00168 0.00203 D3 0.00472 0.00085 0.00006 0.00007 -0.00237 D4 -0.00649 0.00335 -0.00054 0.00090 -0.00137 A1 A2 A3 A4 A5 A1 0.17735 A2 -0.01905 0.16952 A3 0.02435 0.01428 0.14716 A4 0.00097 0.00102 -0.01535 0.16794 A5 -0.01270 -0.00010 0.00371 0.03235 0.14150 A6 -0.00051 0.00935 0.00097 -0.01425 0.01111 D1 0.02249 -0.01141 -0.02011 0.01496 -0.01411 D2 -0.00577 0.00077 0.00444 0.01093 -0.00979 D3 0.00704 -0.00427 -0.00880 -0.01153 0.00724 D4 -0.02122 0.00791 0.01575 -0.01555 0.01157 A6 D1 D2 D3 D4 A6 0.17058 D1 -0.00930 0.05872 D2 -0.00714 0.00810 0.03716 D3 0.00407 0.00148 -0.03250 0.03547 D4 0.00623 -0.04481 -0.00777 -0.00283 0.03854 ITU= 0 Eigenvalues --- 0.01502 0.05753 0.10878 0.12621 0.18278 Eigenvalues --- 0.19080 0.22831 0.30916 0.32890 0.92824 Eigenvalues --- 1.025451000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.13076417D-04 EMin= 1.50242880D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03326289 RMS(Int)= 0.00101541 Iteration 2 RMS(Cart)= 0.00082375 RMS(Int)= 0.00030766 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00030766 Iteration 1 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26984 -0.00027 0.00000 -0.00039 -0.00039 2.26945 R2 2.89332 0.00039 0.00000 -0.00004 -0.00004 2.89328 R3 2.09765 0.00006 0.00000 0.00129 0.00129 2.09894 R4 2.26989 -0.00032 0.00000 -0.00078 -0.00078 2.26911 R5 2.09764 0.00007 0.00000 0.00119 0.00119 2.09883 A1 2.10820 -0.00053 0.00000 0.01120 0.01077 2.11897 A2 2.13386 0.00014 0.00000 -0.00114 -0.00157 2.13229 A3 2.03751 0.00082 0.00000 -0.00578 -0.00620 2.03131 A4 2.10841 -0.00055 0.00000 0.00738 0.00684 2.11525 A5 2.03734 0.00083 0.00000 -0.00203 -0.00258 2.03476 A6 2.13380 0.00014 0.00000 -0.00048 -0.00103 2.13277 D1 -1.50797 -0.00639 0.00000 0.00000 0.00000 -1.50797 D2 1.54400 -0.00114 0.00000 0.05963 0.05963 1.60364 D3 1.54438 -0.00116 0.00000 0.05257 0.05257 1.59695 D4 -1.68683 0.00408 0.00000 0.11219 0.11220 -1.57463 Item Value Threshold Converged? Maximum Force 0.001962 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.055392 0.001800 NO RMS Displacement 0.033342 0.001200 NO Predicted change in Energy=-1.596271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.937382 -0.647002 1.479335 2 6 0 0.009854 0.028530 1.181581 3 6 0 1.314904 -0.031061 1.979973 4 8 0 1.478269 0.648551 2.956326 5 1 0 -0.021617 0.753326 0.340531 6 1 0 2.081667 -0.752345 1.625896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200940 0.000000 3 C 2.388056 1.531057 0.000000 4 O 3.113732 2.385454 1.200761 0.000000 5 H 2.023961 1.110713 2.255952 3.017122 0.000000 6 H 3.024439 2.258227 1.110651 2.024017 2.888427 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 33.2004732 5.2749736 5.0093391 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6082010276 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.68D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.010845 0.017814 0.015943 Rot= 0.999992 -0.001554 0.000102 0.003798 Ang= -0.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890373099 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000898581 -0.001367671 -0.000917329 2 6 -0.000937875 0.002795826 0.000958535 3 6 -0.000559864 -0.002743219 0.000879986 4 8 0.000590331 0.001422360 -0.000759921 5 1 0.000097464 -0.000166638 -0.000084951 6 1 -0.000088637 0.000059343 -0.000076320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795826 RMS 0.001172802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002626074 RMS 0.000803842 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 77 out of 101 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= -1.66D-04 DEPred=-1.60D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 7.0933D-01 4.1488D-01 Trust test= 1.04D+00 RLast= 1.38D-01 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95851 R2 0.03146 0.22064 R3 0.02858 0.00849 0.31463 R4 -0.05052 0.05495 0.00815 0.98113 R5 0.01856 0.00308 -0.00937 0.01202 0.32126 A1 0.03832 0.00047 -0.01147 -0.01436 0.00107 A2 0.01636 -0.01500 -0.00567 0.00926 -0.00293 A3 -0.03455 0.00722 0.00990 -0.00394 0.00221 A4 -0.00974 0.00523 -0.00268 0.03910 -0.01522 A5 -0.00741 0.00754 0.00301 -0.03363 0.00917 A6 0.00921 -0.01675 -0.00259 0.01400 -0.00499 D1 0.00779 -0.00184 -0.00084 0.00414 0.00015 D2 -0.00145 0.00047 -0.00089 0.00171 0.00202 D3 0.00457 0.00069 -0.00005 0.00068 -0.00253 D4 -0.00466 0.00299 -0.00010 -0.00174 -0.00066 A1 A2 A3 A4 A5 A1 0.17644 A2 -0.01878 0.16953 A3 0.02553 0.01368 0.14627 A4 0.00018 0.00145 -0.01485 0.16768 A5 -0.01161 -0.00081 0.00334 0.03245 0.14187 A6 -0.00027 0.00930 0.00058 -0.01397 0.01070 D1 0.01706 -0.00815 -0.01747 0.01382 -0.01465 D2 -0.00630 0.00100 0.00494 0.01063 -0.00946 D3 0.00661 -0.00391 -0.00889 -0.01137 0.00673 D4 -0.01676 0.00525 0.01352 -0.01457 0.01192 A6 D1 D2 D3 D4 A6 0.17052 D1 -0.00738 0.05606 D2 -0.00698 0.00624 0.03690 D3 0.00425 0.00325 -0.03256 0.03590 D4 0.00465 -0.04224 -0.00622 -0.00423 0.03611 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01455 0.05788 0.10908 0.12528 0.18136 Eigenvalues --- 0.18926 0.22869 0.30929 0.32892 0.92832 Eigenvalues --- 1.025971000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.91203755D-06 EMin= 1.45470489D-02 Quartic linear search produced a step of 0.06120. Iteration 1 RMS(Cart)= 0.00268369 RMS(Int)= 0.00002140 Iteration 2 RMS(Cart)= 0.00000535 RMS(Int)= 0.00002051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002051 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26945 -0.00017 -0.00002 -0.00002 -0.00004 2.26940 R2 2.89328 0.00002 -0.00000 0.00007 0.00007 2.89335 R3 2.09894 -0.00005 0.00008 -0.00030 -0.00022 2.09872 R4 2.26911 0.00027 -0.00005 0.00019 0.00014 2.26925 R5 2.09883 -0.00008 0.00007 -0.00015 -0.00008 2.09875 A1 2.11897 -0.00041 0.00066 -0.00276 -0.00214 2.11684 A2 2.13229 0.00027 -0.00010 0.00108 0.00095 2.13324 A3 2.03131 0.00021 -0.00038 0.00179 0.00138 2.03269 A4 2.11525 -0.00007 0.00042 0.00057 0.00095 2.11620 A5 2.03476 -0.00004 -0.00016 -0.00141 -0.00160 2.03316 A6 2.13277 0.00016 -0.00006 0.00078 0.00068 2.13345 D1 -1.50797 -0.00263 0.00000 0.00000 0.00000 -1.50796 D2 1.60364 -0.00094 0.00365 -0.00261 0.00104 1.60467 D3 1.59695 -0.00066 0.00322 0.00307 0.00629 1.60324 D4 -1.57463 0.00103 0.00687 0.00045 0.00732 -1.56731 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000188 0.000300 YES Maximum Displacement 0.004829 0.001800 NO RMS Displacement 0.002683 0.001200 NO Predicted change in Energy=-2.019914D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.936416 -0.646814 1.480441 2 6 0 0.009567 0.030150 1.182050 3 6 0 1.314391 -0.030626 1.980794 4 8 0 1.478492 0.647129 2.958405 5 1 0 -0.020901 0.751284 0.337975 6 1 0 2.080563 -0.751123 1.623977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200916 0.000000 3 C 2.386665 1.531095 0.000000 4 O 3.112947 2.386176 1.200834 0.000000 5 H 2.024369 1.110596 2.256821 3.020874 0.000000 6 H 3.022192 2.257147 1.110610 2.024425 2.885686 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 33.1764771 5.2775271 5.0104196 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6119051488 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.68D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000197 0.003725 0.001932 Rot= 1.000000 -0.000533 -0.000066 -0.000092 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890375379 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000611152 -0.001187194 -0.000948872 2 6 -0.000602436 0.002212159 0.000964814 3 6 -0.000608653 -0.002236598 0.000805429 4 8 0.000610939 0.001226704 -0.000831399 5 1 0.000012855 -0.000025113 -0.000005304 6 1 -0.000023858 0.000010042 0.000015332 ------------------------------------------------------------------- Cartesian Forces: Max 0.002236598 RMS 0.000984978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002356195 RMS 0.000703806 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.28D-06 DEPred=-2.02D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 7.0933D-01 3.0829D-02 Trust test= 1.13D+00 RLast= 1.03D-02 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95570 R2 0.03217 0.22050 R3 0.02784 0.00868 0.31444 R4 -0.04539 0.05378 0.00950 0.97217 R5 0.01712 0.00341 -0.00975 0.01454 0.32056 A1 0.03224 0.00221 -0.01305 -0.00274 -0.00218 A2 0.01946 -0.01596 -0.00488 0.00314 -0.00122 A3 -0.03209 0.00646 0.01053 -0.00880 0.00357 A4 -0.01094 0.00557 -0.00299 0.04139 -0.01586 A5 -0.00713 0.00762 0.00309 -0.03371 0.00920 A6 0.01092 -0.01733 -0.00215 0.01049 -0.00401 D1 0.00352 -0.00044 -0.00193 0.01275 -0.00226 D2 -0.00427 0.00120 -0.00162 0.00687 0.00057 D3 0.00609 0.00025 0.00034 -0.00221 -0.00172 D4 -0.00170 0.00189 0.00064 -0.00809 0.00111 A1 A2 A3 A4 A5 A1 0.16417 A2 -0.01281 0.16673 A3 0.03025 0.01148 0.14454 A4 -0.00222 0.00262 -0.01392 0.16721 A5 -0.01034 -0.00168 0.00263 0.03271 0.14235 A6 0.00284 0.00792 -0.00050 -0.01337 0.01007 D1 0.00914 -0.00456 -0.01463 0.01227 -0.01321 D2 -0.01233 0.00406 0.00736 0.00944 -0.00914 D3 0.00967 -0.00540 -0.01007 -0.01078 0.00642 D4 -0.01179 0.00322 0.01192 -0.01360 0.01049 A6 D1 D2 D3 D4 A6 0.16989 D1 -0.00568 0.05148 D2 -0.00530 0.00204 0.03409 D3 0.00348 0.00522 -0.03106 0.03514 D4 0.00386 -0.03989 -0.00334 -0.00547 0.03541 ITU= 1 1 0 Eigenvalues --- 0.01572 0.05295 0.10967 0.12237 0.17160 Eigenvalues --- 0.18536 0.22824 0.30904 0.32863 0.92827 Eigenvalues --- 1.013761000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.57761491D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05333 -0.05333 Iteration 1 RMS(Cart)= 0.00043996 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26940 -0.00005 -0.00000 -0.00002 -0.00002 2.26939 R2 2.89335 0.00002 0.00000 0.00007 0.00007 2.89342 R3 2.09872 -0.00001 -0.00001 -0.00008 -0.00009 2.09863 R4 2.26925 0.00010 0.00001 0.00010 0.00011 2.26936 R5 2.09875 -0.00003 -0.00000 -0.00010 -0.00010 2.09865 A1 2.11684 -0.00007 -0.00011 -0.00056 -0.00068 2.11616 A2 2.13324 0.00006 0.00005 0.00018 0.00023 2.13347 A3 2.03269 0.00005 0.00007 0.00039 0.00047 2.03315 A4 2.11620 -0.00001 0.00005 -0.00011 -0.00006 2.11614 A5 2.03316 0.00002 -0.00009 0.00009 0.00000 2.03316 A6 2.13345 0.00003 0.00004 0.00000 0.00004 2.13349 D1 -1.50796 -0.00236 0.00000 0.00000 0.00000 -1.50796 D2 1.60467 -0.00082 0.00006 -0.00079 -0.00073 1.60394 D3 1.60324 -0.00075 0.00034 0.00036 0.00069 1.60393 D4 -1.56731 0.00079 0.00039 -0.00043 -0.00004 -1.56735 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000912 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-7.457577D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2009 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5311 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1106 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2008 -DE/DX = 0.0001 ! ! R5 R(3,6) 1.1106 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.2858 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 122.2258 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 116.4645 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 121.2493 -DE/DX = 0.0 ! ! A5 A(2,3,6) 116.4912 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2378 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -86.4 -DE/DX = -0.0024 ! ! D2 D(1,2,3,6) 91.941 -DE/DX = -0.0008 ! ! D3 D(5,2,3,4) 91.859 -DE/DX = -0.0007 ! ! D4 D(5,2,3,6) -89.8 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01174449 RMS(Int)= 0.00811758 Iteration 2 RMS(Cart)= 0.00014159 RMS(Int)= 0.00811617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00811617 Iteration 1 RMS(Cart)= 0.00293699 RMS(Int)= 0.00203331 Iteration 2 RMS(Cart)= 0.00073607 RMS(Int)= 0.00221602 Iteration 3 RMS(Cart)= 0.00018452 RMS(Int)= 0.00231278 Iteration 4 RMS(Cart)= 0.00004626 RMS(Int)= 0.00233969 Iteration 5 RMS(Cart)= 0.00001160 RMS(Int)= 0.00234659 Iteration 6 RMS(Cart)= 0.00000291 RMS(Int)= 0.00234833 Iteration 7 RMS(Cart)= 0.00000073 RMS(Int)= 0.00234877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.936527 -0.635138 1.494722 2 6 0 0.014472 0.024138 1.173527 3 6 0 1.319707 -0.024139 1.972528 4 8 0 1.466185 0.635155 2.965529 5 1 0 -0.024369 0.748540 0.332663 6 1 0 2.086229 -0.748557 1.624674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200920 0.000000 3 C 2.385835 1.531134 0.000000 4 O 3.090298 2.385809 1.200906 0.000000 5 H 2.024100 1.110549 2.256708 3.027638 0.000000 6 H 3.027673 2.256716 1.110558 2.024105 2.892268 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 32.4790850 5.3390666 5.0333074 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6904551133 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.68D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002411 0.007122 0.004197 Rot= 0.999999 -0.000748 -0.000023 0.000987 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890050094 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001455619 -0.002361267 -0.001689062 2 6 -0.001952583 0.006874892 0.002635074 3 6 -0.001463420 -0.006889438 0.002918334 4 8 0.000848345 0.002372282 -0.002044967 5 1 0.000273636 -0.001172821 -0.001084184 6 1 0.000838402 0.001176353 -0.000735195 ------------------------------------------------------------------- Cartesian Forces: Max 0.006889438 RMS 0.002813388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005422047 RMS 0.001777088 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95570 R2 0.03217 0.22050 R3 0.02784 0.00868 0.31444 R4 -0.04539 0.05378 0.00950 0.97217 R5 0.01712 0.00341 -0.00975 0.01454 0.32056 A1 0.03224 0.00221 -0.01305 -0.00274 -0.00218 A2 0.01946 -0.01596 -0.00488 0.00314 -0.00122 A3 -0.03209 0.00646 0.01053 -0.00880 0.00357 A4 -0.01094 0.00557 -0.00299 0.04139 -0.01586 A5 -0.00713 0.00762 0.00309 -0.03371 0.00920 A6 0.01092 -0.01733 -0.00215 0.01049 -0.00401 D1 0.00352 -0.00044 -0.00193 0.01275 -0.00226 D2 -0.00427 0.00120 -0.00162 0.00687 0.00057 D3 0.00609 0.00025 0.00034 -0.00221 -0.00172 D4 -0.00170 0.00189 0.00064 -0.00809 0.00111 A1 A2 A3 A4 A5 A1 0.16417 A2 -0.01281 0.16673 A3 0.03025 0.01148 0.14454 A4 -0.00222 0.00262 -0.01392 0.16721 A5 -0.01034 -0.00168 0.00263 0.03271 0.14235 A6 0.00284 0.00792 -0.00050 -0.01337 0.01007 D1 0.00914 -0.00456 -0.01463 0.01227 -0.01321 D2 -0.01233 0.00406 0.00736 0.00944 -0.00914 D3 0.00967 -0.00540 -0.01007 -0.01078 0.00642 D4 -0.01179 0.00322 0.01192 -0.01360 0.01049 A6 D1 D2 D3 D4 A6 0.16989 D1 -0.00568 0.05148 D2 -0.00530 0.00204 0.03409 D3 0.00348 0.00522 -0.03106 0.03514 D4 0.00386 -0.03989 -0.00334 -0.00547 0.03541 ITU= 0 Eigenvalues --- 0.01576 0.05301 0.10953 0.12238 0.17160 Eigenvalues --- 0.18549 0.22823 0.30904 0.32863 0.92827 Eigenvalues --- 1.013771000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.19770705D-04 EMin= 1.57551968D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03247977 RMS(Int)= 0.00097263 Iteration 2 RMS(Cart)= 0.00077996 RMS(Int)= 0.00029678 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00029678 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26941 -0.00031 0.00000 -0.00054 -0.00054 2.26887 R2 2.89342 0.00037 0.00000 0.00035 0.00035 2.89378 R3 2.09863 0.00005 0.00000 0.00064 0.00064 2.09927 R4 2.26938 -0.00029 0.00000 -0.00006 -0.00006 2.26932 R5 2.09865 0.00004 0.00000 0.00048 0.00048 2.09913 A1 2.11552 -0.00060 0.00000 0.00621 0.00572 2.12123 A2 2.13283 0.00013 0.00000 0.00035 -0.00014 2.13268 A3 2.03252 0.00077 0.00000 -0.00286 -0.00335 2.02917 A4 2.11550 -0.00060 0.00000 0.00665 0.00620 2.12170 A5 2.03253 0.00077 0.00000 -0.00271 -0.00316 2.02936 A6 2.13285 0.00012 0.00000 -0.00041 -0.00086 2.13199 D1 -1.44513 -0.00542 0.00000 0.00000 0.00000 -1.44513 D2 1.62490 -0.00081 0.00000 0.05424 0.05425 1.67914 D3 1.62489 -0.00081 0.00000 0.05694 0.05694 1.68183 D4 -1.58827 0.00379 0.00000 0.11118 0.11119 -1.47708 Item Value Threshold Converged? Maximum Force 0.001990 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.055295 0.001800 NO RMS Displacement 0.032531 0.001200 NO Predicted change in Energy=-1.629237D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.951336 -0.621726 1.498751 2 6 0 0.006972 0.030358 1.185770 3 6 0 1.312174 -0.029692 1.984387 4 8 0 1.469749 0.621284 2.981129 5 1 0 -0.004874 0.719280 0.314382 6 1 0 2.093011 -0.719504 1.599223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200635 0.000000 3 C 2.389523 1.531321 0.000000 4 O 3.099060 2.390026 1.200873 0.000000 5 H 2.024059 1.110887 2.254881 3.048878 0.000000 6 H 3.047573 2.254949 1.110810 2.023816 2.849919 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 32.6743357 5.3213804 5.0020304 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6132551692 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.67D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.009993 0.022749 0.016395 Rot= 0.999991 -0.002322 -0.000053 0.003445 Ang= -0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890216740 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000252356 -0.000796904 -0.000617971 2 6 -0.000157361 0.001394070 0.000654393 3 6 -0.000514910 -0.001312157 0.000980341 4 8 0.000373109 0.000691750 -0.000846062 5 1 0.000014327 0.000018575 -0.000028592 6 1 0.000032480 0.000004666 -0.000142108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394070 RMS 0.000657487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001587873 RMS 0.000483389 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 78 out of 101 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= -1.67D-04 DEPred=-1.63D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 7.0933D-01 4.0961D-01 Trust test= 1.02D+00 RLast= 1.37D-01 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95585 R2 0.03201 0.22069 R3 0.02787 0.00864 0.31443 R4 -0.04568 0.05412 0.00955 0.97190 R5 0.01720 0.00331 -0.00976 0.01458 0.32055 A1 0.03248 0.00195 -0.01298 -0.00328 -0.00203 A2 0.01940 -0.01590 -0.00489 0.00326 -0.00125 A3 -0.03233 0.00671 0.01044 -0.00811 0.00338 A4 -0.01078 0.00540 -0.00291 0.04082 -0.01571 A5 -0.00748 0.00802 0.00301 -0.03306 0.00901 A6 0.01093 -0.01734 -0.00216 0.01056 -0.00402 D1 0.00441 -0.00140 -0.00147 0.00932 -0.00136 D2 -0.00407 0.00097 -0.00159 0.00661 0.00065 D3 0.00608 0.00027 0.00038 -0.00247 -0.00165 D4 -0.00240 0.00265 0.00025 -0.00519 0.00035 A1 A2 A3 A4 A5 A1 0.16454 A2 -0.01289 0.16675 A3 0.02991 0.01155 0.14481 A4 -0.00200 0.00257 -0.01409 0.16729 A5 -0.01091 -0.00156 0.00318 0.03233 0.14317 A6 0.00287 0.00791 -0.00055 -0.01332 0.01004 D1 0.01036 -0.00483 -0.01544 0.01264 -0.01533 D2 -0.01200 0.00399 0.00702 0.00969 -0.00960 D3 0.00962 -0.00539 -0.00996 -0.01088 0.00643 D4 -0.01274 0.00343 0.01250 -0.01383 0.01217 A6 D1 D2 D3 D4 A6 0.16988 D1 -0.00538 0.05297 D2 -0.00530 0.00345 0.03433 D3 0.00351 0.00456 -0.03103 0.03504 D4 0.00360 -0.04064 -0.00447 -0.00488 0.03562 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01519 0.05298 0.10987 0.12379 0.17211 Eigenvalues --- 0.18530 0.22837 0.30895 0.32863 0.92796 Eigenvalues --- 1.013901000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.31147291D-07 EMin= 1.51902311D-02 Quartic linear search produced a step of 0.03762. Iteration 1 RMS(Cart)= 0.00196579 RMS(Int)= 0.00001245 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00001196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001196 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26887 0.00007 -0.00002 0.00001 -0.00001 2.26886 R2 2.89378 -0.00007 0.00001 -0.00028 -0.00027 2.89351 R3 2.09927 0.00003 0.00002 0.00024 0.00026 2.09953 R4 2.26932 -0.00028 -0.00000 -0.00037 -0.00037 2.26895 R5 2.09913 0.00007 0.00002 0.00033 0.00034 2.09947 A1 2.12123 0.00008 0.00022 0.00105 0.00125 2.12248 A2 2.13268 -0.00002 -0.00001 -0.00015 -0.00018 2.13251 A3 2.02917 -0.00005 -0.00013 -0.00091 -0.00106 2.02812 A4 2.12170 0.00006 0.00023 0.00070 0.00092 2.12261 A5 2.02936 -0.00011 -0.00012 -0.00119 -0.00133 2.02804 A6 2.13199 0.00007 -0.00003 0.00051 0.00046 2.13245 D1 -1.44513 -0.00159 0.00000 0.00000 0.00000 -1.44513 D2 1.67914 -0.00042 0.00204 0.00197 0.00401 1.68315 D3 1.68183 -0.00058 0.00214 -0.00081 0.00133 1.68316 D4 -1.47708 0.00059 0.00418 0.00116 0.00534 -1.47174 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.003475 0.001800 NO RMS Displacement 0.001967 0.001200 NO Predicted change in Energy=-6.433719D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.952622 -0.621052 1.498566 2 6 0 0.006705 0.029982 1.186538 3 6 0 1.311609 -0.029968 1.985377 4 8 0 1.470170 0.621044 2.981706 5 1 0 -0.003221 0.717788 0.314070 6 1 0 2.093056 -0.717794 1.597384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200631 0.000000 3 C 2.390211 1.531180 0.000000 4 O 3.100392 2.390337 1.200678 0.000000 5 H 2.024077 1.111025 2.254148 3.049020 0.000000 6 H 3.048816 2.254068 1.110992 2.024060 2.846431 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 32.7129113 5.3183882 4.9987752 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6082729458 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.67D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000284 -0.000007 0.000637 Rot= 1.000000 0.000057 0.000050 0.000234 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890217418 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000272688 -0.000763433 -0.000572014 2 6 -0.000253649 0.001355320 0.000594445 3 6 -0.000392121 -0.001303425 0.000547032 4 8 0.000361982 0.000723839 -0.000567392 5 1 0.000010273 -0.000000599 0.000007328 6 1 0.000000827 -0.000011702 -0.000009397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355320 RMS 0.000594802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001432969 RMS 0.000427654 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.79D-07 DEPred=-6.43D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.23D-03 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95268 R2 0.03479 0.21918 R3 0.02677 0.00875 0.31484 R4 -0.03539 0.04978 0.00878 0.96223 R5 0.01458 0.00455 -0.00968 0.01771 0.31961 A1 0.02913 0.00419 -0.01350 0.00410 -0.00401 A2 0.02010 -0.01605 -0.00508 0.00333 -0.00120 A3 -0.03039 0.00529 0.01085 -0.01296 0.00466 A4 -0.01222 0.00574 -0.00256 0.04083 -0.01585 A5 -0.00289 0.00573 0.00299 -0.03915 0.01081 A6 0.00895 -0.01685 -0.00170 0.01073 -0.00424 D1 0.00966 -0.00249 -0.00290 0.01005 -0.00104 D2 -0.00633 0.00167 -0.00118 0.00742 0.00026 D3 0.00943 -0.00055 -0.00042 -0.00263 -0.00131 D4 -0.00656 0.00361 0.00129 -0.00526 -0.00001 A1 A2 A3 A4 A5 A1 0.16151 A2 -0.01250 0.16683 A3 0.03174 0.01127 0.14372 A4 -0.00284 0.00243 -0.01348 0.16755 A5 -0.00735 -0.00170 0.00091 0.03268 0.13979 A6 0.00170 0.00773 0.00028 -0.01299 0.01058 D1 0.01329 -0.00424 -0.01758 0.01152 -0.01633 D2 -0.01343 0.00384 0.00801 0.00994 -0.00874 D3 0.01159 -0.00507 -0.01137 -0.01146 0.00556 D4 -0.01513 0.00301 0.01422 -0.01304 0.01314 A6 D1 D2 D3 D4 A6 0.17030 D1 -0.00679 0.05756 D2 -0.00499 0.00230 0.03451 D3 0.00278 0.00704 -0.03159 0.03634 D4 0.00458 -0.04389 -0.00370 -0.00661 0.03790 ITU= 0 1 0 Eigenvalues --- 0.01526 0.05285 0.11124 0.11911 0.17056 Eigenvalues --- 0.18494 0.22719 0.30955 0.32807 0.93221 Eigenvalues --- 0.996821000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.78544932D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05066 -0.05066 Iteration 1 RMS(Cart)= 0.00017512 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26886 0.00005 -0.00000 0.00004 0.00004 2.26890 R2 2.89351 -0.00002 -0.00001 -0.00006 -0.00008 2.89344 R3 2.09953 -0.00001 0.00001 -0.00001 0.00000 2.09953 R4 2.26895 -0.00003 -0.00002 -0.00002 -0.00004 2.26891 R5 2.09947 0.00001 0.00002 0.00004 0.00005 2.09952 A1 2.12248 0.00003 0.00006 0.00017 0.00024 2.12272 A2 2.13251 0.00000 -0.00001 0.00001 0.00000 2.13251 A3 2.02812 -0.00002 -0.00005 -0.00018 -0.00024 2.02788 A4 2.12261 0.00001 0.00005 0.00005 0.00009 2.12271 A5 2.02804 -0.00001 -0.00007 -0.00007 -0.00013 2.02790 A6 2.13245 0.00001 0.00002 0.00002 0.00004 2.13250 D1 -1.44513 -0.00143 0.00000 0.00000 0.00000 -1.44513 D2 1.68315 -0.00048 0.00020 -0.00008 0.00012 1.68327 D3 1.68316 -0.00048 0.00007 0.00003 0.00009 1.68326 D4 -1.47174 0.00048 0.00027 -0.00005 0.00022 -1.47152 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000364 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-9.594783D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2006 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5312 -DE/DX = 0.0 ! ! R3 R(2,5) 1.111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2007 -DE/DX = 0.0 ! ! R5 R(3,6) 1.111 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.6093 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.1836 -DE/DX = 0.0 ! ! A3 A(3,2,5) 116.2025 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.6169 -DE/DX = 0.0 ! ! A5 A(2,3,6) 116.198 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.1806 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -82.8 -DE/DX = -0.0014 ! ! D2 D(1,2,3,6) 96.4375 -DE/DX = -0.0005 ! ! D3 D(5,2,3,4) 96.438 -DE/DX = -0.0005 ! ! D4 D(5,2,3,6) -84.3245 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01157763 RMS(Int)= 0.00811474 Iteration 2 RMS(Cart)= 0.00013889 RMS(Int)= 0.00811342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00811342 Iteration 1 RMS(Cart)= 0.00289133 RMS(Int)= 0.00203063 Iteration 2 RMS(Cart)= 0.00072379 RMS(Int)= 0.00221296 Iteration 3 RMS(Cart)= 0.00018123 RMS(Int)= 0.00230942 Iteration 4 RMS(Cart)= 0.00004538 RMS(Int)= 0.00233621 Iteration 5 RMS(Cart)= 0.00001136 RMS(Int)= 0.00234307 Iteration 6 RMS(Cart)= 0.00000285 RMS(Int)= 0.00234480 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00234523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.953237 -0.609209 1.511992 2 6 0 0.011346 0.023244 1.178561 3 6 0 1.316638 -0.023255 1.977591 4 8 0 1.458419 0.609225 2.988270 5 1 0 -0.006499 0.714768 0.309159 6 1 0 2.099028 -0.714773 1.598070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200664 0.000000 3 C 2.390074 1.531142 0.000000 4 O 3.078972 2.390072 1.200669 0.000000 5 H 2.023866 1.111027 2.253671 3.055284 0.000000 6 H 3.055303 2.253680 1.111021 2.023860 2.852740 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 32.0755552 5.3773043 5.0188473 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6806143984 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.66D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002393 0.006711 0.003852 Rot= 0.999999 -0.000663 0.000001 0.001104 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.889969325 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001210746 -0.001953684 -0.001263645 2 6 -0.001685036 0.006189976 0.002159348 3 6 -0.001156484 -0.006183585 0.002490302 4 8 0.000573714 0.001949291 -0.001658346 5 1 0.000269880 -0.001234872 -0.001021069 6 1 0.000787181 0.001232874 -0.000706591 ------------------------------------------------------------------- Cartesian Forces: Max 0.006189976 RMS 0.002479152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004495333 RMS 0.001529191 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95268 R2 0.03479 0.21918 R3 0.02677 0.00875 0.31484 R4 -0.03539 0.04978 0.00878 0.96223 R5 0.01458 0.00455 -0.00968 0.01771 0.31961 A1 0.02913 0.00419 -0.01350 0.00410 -0.00401 A2 0.02010 -0.01605 -0.00508 0.00333 -0.00120 A3 -0.03039 0.00529 0.01085 -0.01296 0.00466 A4 -0.01222 0.00574 -0.00256 0.04083 -0.01585 A5 -0.00289 0.00573 0.00299 -0.03915 0.01081 A6 0.00895 -0.01685 -0.00170 0.01073 -0.00424 D1 0.00966 -0.00249 -0.00290 0.01005 -0.00104 D2 -0.00633 0.00167 -0.00118 0.00742 0.00026 D3 0.00943 -0.00055 -0.00042 -0.00263 -0.00131 D4 -0.00656 0.00361 0.00129 -0.00526 -0.00001 A1 A2 A3 A4 A5 A1 0.16151 A2 -0.01250 0.16683 A3 0.03174 0.01127 0.14372 A4 -0.00284 0.00243 -0.01348 0.16755 A5 -0.00735 -0.00170 0.00091 0.03268 0.13979 A6 0.00170 0.00773 0.00028 -0.01299 0.01058 D1 0.01329 -0.00424 -0.01758 0.01152 -0.01633 D2 -0.01343 0.00384 0.00801 0.00994 -0.00874 D3 0.01159 -0.00507 -0.01137 -0.01146 0.00556 D4 -0.01513 0.00301 0.01422 -0.01304 0.01314 A6 D1 D2 D3 D4 A6 0.17030 D1 -0.00679 0.05756 D2 -0.00499 0.00230 0.03451 D3 0.00278 0.00704 -0.03159 0.03634 D4 0.00458 -0.04389 -0.00370 -0.00661 0.03790 ITU= 0 Eigenvalues --- 0.01530 0.05291 0.11114 0.11909 0.17056 Eigenvalues --- 0.18507 0.22718 0.30955 0.32807 0.93221 Eigenvalues --- 0.996831000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.21138583D-04 EMin= 1.52987000D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03353130 RMS(Int)= 0.00102131 Iteration 2 RMS(Cart)= 0.00082365 RMS(Int)= 0.00030222 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00030222 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26893 -0.00029 0.00000 -0.00014 -0.00014 2.26879 R2 2.89344 0.00033 0.00000 -0.00059 -0.00059 2.89285 R3 2.09954 0.00003 0.00000 0.00066 0.00066 2.10020 R4 2.26894 -0.00030 0.00000 -0.00059 -0.00059 2.26834 R5 2.09953 0.00003 0.00000 0.00107 0.00107 2.10060 A1 2.12228 -0.00062 0.00000 0.00854 0.00805 2.13033 A2 2.13207 0.00012 0.00000 0.00017 -0.00032 2.13175 A3 2.02746 0.00071 0.00000 -0.00587 -0.00636 2.02110 A4 2.12227 -0.00062 0.00000 0.00743 0.00697 2.12924 A5 2.02748 0.00071 0.00000 -0.00472 -0.00518 2.02230 A6 2.13206 0.00012 0.00000 0.00005 -0.00041 2.13165 D1 -1.38230 -0.00450 0.00000 0.00000 0.00000 -1.38230 D2 1.70422 -0.00050 0.00000 0.05529 0.05529 1.75952 D3 1.70420 -0.00049 0.00000 0.05720 0.05720 1.76141 D4 -1.49246 0.00350 0.00000 0.11250 0.11250 -1.37996 Item Value Threshold Converged? Maximum Force 0.002008 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.058939 0.001800 NO RMS Displacement 0.033628 0.001200 NO Predicted change in Energy=-1.637812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.969154 -0.595199 1.514772 2 6 0 0.003963 0.029155 1.191289 3 6 0 1.308988 -0.028853 1.989406 4 8 0 1.462754 0.595088 3.003264 5 1 0 0.014960 0.683578 0.293087 6 1 0 2.104184 -0.683769 1.571824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200590 0.000000 3 C 2.394986 1.530832 0.000000 4 O 3.089753 2.394077 1.200356 0.000000 5 H 2.023924 1.111376 2.249348 3.073922 0.000000 6 H 3.075144 2.250333 1.111588 2.023840 2.805292 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 32.3265329 5.3550317 4.9843069 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6002133496 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.64D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.009996 0.022933 0.015679 Rot= 0.999991 -0.002289 -0.000033 0.003657 Ang= -0.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890132271 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000465292 -0.000164218 -0.000224133 2 6 -0.000362086 0.000535398 0.000112532 3 6 -0.000161163 -0.000929244 0.000365387 4 8 0.000167573 0.000433218 -0.000175666 5 1 -0.000082838 0.000029990 -0.000055048 6 1 -0.000026778 0.000094857 -0.000023071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929244 RMS 0.000334561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000649407 RMS 0.000234809 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 79 out of 101 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= -1.63D-04 DEPred=-1.64D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 7.0933D-01 4.1535D-01 Trust test= 9.95D-01 RLast= 1.38D-01 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95240 R2 0.03516 0.21901 R3 0.02679 0.00869 0.31484 R4 -0.03575 0.04980 0.00885 0.96243 R5 0.01463 0.00458 -0.00970 0.01762 0.31963 A1 0.02841 0.00463 -0.01339 0.00392 -0.00405 A2 0.02017 -0.01605 -0.00509 0.00328 -0.00119 A3 -0.02968 0.00499 0.01073 -0.01296 0.00474 A4 -0.01286 0.00587 -0.00244 0.04105 -0.01597 A5 -0.00201 0.00544 0.00284 -0.03928 0.01094 A6 0.00915 -0.01697 -0.00173 0.01080 -0.00423 D1 0.00511 -0.00114 -0.00209 0.01098 -0.00177 D2 -0.00675 0.00176 -0.00111 0.00756 0.00018 D3 0.00905 -0.00033 -0.00036 -0.00272 -0.00133 D4 -0.00281 0.00257 0.00062 -0.00614 0.00061 A1 A2 A3 A4 A5 A1 0.16050 A2 -0.01247 0.16684 A3 0.03255 0.01128 0.14316 A4 -0.00330 0.00237 -0.01329 0.16771 A5 -0.00651 -0.00166 0.00040 0.03272 0.13942 A6 0.00199 0.00772 0.00004 -0.01284 0.01032 D1 0.00923 -0.00451 -0.01532 0.01170 -0.01484 D2 -0.01375 0.00381 0.00815 0.01003 -0.00869 D3 0.01107 -0.00506 -0.01096 -0.01170 0.00598 D4 -0.01191 0.00326 0.01251 -0.01336 0.01212 A6 D1 D2 D3 D4 A6 0.17021 D1 -0.00551 0.05237 D2 -0.00489 0.00230 0.03456 D3 0.00293 0.00500 -0.03175 0.03607 D4 0.00355 -0.04074 -0.00382 -0.00500 0.03626 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01574 0.05286 0.11170 0.11730 0.16950 Eigenvalues --- 0.18497 0.22714 0.30944 0.32813 0.93169 Eigenvalues --- 0.997251000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.00665632D-06 EMin= 1.57425044D-02 Quartic linear search produced a step of 0.00778. Iteration 1 RMS(Cart)= 0.00084326 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000241 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26879 -0.00035 -0.00000 -0.00027 -0.00027 2.26851 R2 2.89285 0.00008 -0.00000 0.00042 0.00041 2.89327 R3 2.10020 0.00006 0.00001 0.00007 0.00008 2.10027 R4 2.26834 0.00010 -0.00000 0.00011 0.00010 2.26845 R5 2.10060 -0.00007 0.00001 -0.00027 -0.00026 2.10034 A1 2.13033 -0.00023 0.00006 -0.00164 -0.00158 2.12875 A2 2.13175 0.00003 -0.00000 0.00000 -0.00000 2.13175 A3 2.02110 0.00020 -0.00005 0.00164 0.00159 2.02268 A4 2.12924 -0.00002 0.00005 -0.00026 -0.00021 2.12903 A5 2.02230 0.00000 -0.00004 0.00007 0.00002 2.02232 A6 2.13165 0.00002 -0.00000 0.00020 0.00019 2.13184 D1 -1.38230 -0.00065 0.00000 0.00000 0.00000 -1.38230 D2 1.75952 -0.00011 0.00043 0.00054 0.00097 1.76049 D3 1.76141 -0.00029 0.00045 -0.00107 -0.00063 1.76078 D4 -1.37996 0.00025 0.00088 -0.00053 0.00034 -1.37962 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.001558 0.001800 YES RMS Displacement 0.000843 0.001200 YES Predicted change in Energy=-5.129958D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2006 -DE/DX = -0.0004 ! ! R2 R(2,3) 1.5308 -DE/DX = 0.0001 ! ! R3 R(2,5) 1.1114 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.2004 -DE/DX = 0.0001 ! ! R5 R(3,6) 1.1116 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 122.0591 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 122.1405 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.8003 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 121.9964 -DE/DX = 0.0 ! ! A5 A(2,3,6) 115.8692 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.1344 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -79.2 -DE/DX = -0.0006 ! ! D2 D(1,2,3,6) 100.8129 -DE/DX = -0.0001 ! ! D3 D(5,2,3,4) 100.9212 -DE/DX = -0.0003 ! ! D4 D(5,2,3,6) -79.0659 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01140427 RMS(Int)= 0.00811327 Iteration 2 RMS(Cart)= 0.00013647 RMS(Int)= 0.00811203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00811203 Iteration 1 RMS(Cart)= 0.00284517 RMS(Int)= 0.00202901 Iteration 2 RMS(Cart)= 0.00071168 RMS(Int)= 0.00221110 Iteration 3 RMS(Cart)= 0.00017806 RMS(Int)= 0.00230737 Iteration 4 RMS(Cart)= 0.00004455 RMS(Int)= 0.00233408 Iteration 5 RMS(Cart)= 0.00001115 RMS(Int)= 0.00234092 Iteration 6 RMS(Cart)= 0.00000279 RMS(Int)= 0.00234264 Iteration 7 RMS(Cart)= 0.00000070 RMS(Int)= 0.00234307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.968716 -0.583082 1.528270 2 6 0 0.008658 0.022431 1.183025 3 6 0 1.313867 -0.022270 1.982123 4 8 0 1.451070 0.583014 3.009655 5 1 0 0.010462 0.680668 0.287498 6 1 0 2.110354 -0.680760 1.573071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200458 0.000000 3 C 2.393883 1.531054 0.000000 4 O 3.067515 2.394031 1.200423 0.000000 5 H 2.023702 1.111417 2.250498 3.081400 0.000000 6 H 3.080944 2.250275 1.111451 2.023747 2.813491 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 31.6943485 5.4163128 5.0059167 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6775145732 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.63D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001691 0.007031 0.003819 Rot= 0.999999 -0.000699 0.000034 0.001154 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.889954096 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001054344 -0.001532375 -0.000908866 2 6 -0.001529116 0.005503404 0.001764845 3 6 -0.000863298 -0.005538963 0.002093400 4 8 0.000327240 0.001555084 -0.001324511 5 1 0.000261605 -0.001281272 -0.000968756 6 1 0.000749225 0.001294121 -0.000656112 ------------------------------------------------------------------- Cartesian Forces: Max 0.005538963 RMS 0.002178541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003663147 RMS 0.001321045 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95240 R2 0.03516 0.21901 R3 0.02679 0.00869 0.31484 R4 -0.03575 0.04980 0.00885 0.96243 R5 0.01463 0.00458 -0.00970 0.01762 0.31963 A1 0.02841 0.00463 -0.01339 0.00392 -0.00405 A2 0.02017 -0.01605 -0.00509 0.00328 -0.00119 A3 -0.02968 0.00499 0.01073 -0.01296 0.00474 A4 -0.01286 0.00587 -0.00244 0.04105 -0.01597 A5 -0.00201 0.00544 0.00284 -0.03928 0.01094 A6 0.00915 -0.01697 -0.00173 0.01080 -0.00423 D1 0.00511 -0.00114 -0.00209 0.01098 -0.00177 D2 -0.00675 0.00176 -0.00111 0.00756 0.00018 D3 0.00905 -0.00033 -0.00036 -0.00272 -0.00133 D4 -0.00281 0.00257 0.00062 -0.00614 0.00061 A1 A2 A3 A4 A5 A1 0.16050 A2 -0.01247 0.16684 A3 0.03255 0.01128 0.14316 A4 -0.00330 0.00237 -0.01329 0.16771 A5 -0.00651 -0.00166 0.00040 0.03272 0.13942 A6 0.00199 0.00772 0.00004 -0.01284 0.01032 D1 0.00923 -0.00451 -0.01532 0.01170 -0.01484 D2 -0.01375 0.00381 0.00815 0.01003 -0.00869 D3 0.01107 -0.00506 -0.01096 -0.01170 0.00598 D4 -0.01191 0.00326 0.01251 -0.01336 0.01212 A6 D1 D2 D3 D4 A6 0.17021 D1 -0.00551 0.05237 D2 -0.00489 0.00230 0.03456 D3 0.00293 0.00500 -0.03175 0.03607 D4 0.00355 -0.04074 -0.00382 -0.00500 0.03626 ITU= 0 Eigenvalues --- 0.01576 0.05289 0.11160 0.11727 0.16950 Eigenvalues --- 0.18509 0.22714 0.30943 0.32813 0.93169 Eigenvalues --- 0.997261000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.23317766D-04 EMin= 1.57584182D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03302864 RMS(Int)= 0.00099036 Iteration 2 RMS(Cart)= 0.00079597 RMS(Int)= 0.00029529 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00029529 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26854 -0.00035 0.00000 -0.00048 -0.00048 2.26806 R2 2.89327 0.00032 0.00000 -0.00016 -0.00016 2.89311 R3 2.10027 0.00002 0.00000 0.00073 0.00073 2.10100 R4 2.26847 -0.00031 0.00000 -0.00048 -0.00048 2.26799 R5 2.10034 0.00001 0.00000 0.00074 0.00074 2.10107 A1 2.12850 -0.00065 0.00000 0.00662 0.00615 2.13465 A2 2.13150 0.00011 0.00000 0.00006 -0.00041 2.13110 A3 2.02245 0.00066 0.00000 -0.00465 -0.00511 2.01733 A4 2.12877 -0.00068 0.00000 0.00658 0.00611 2.13489 A5 2.02208 0.00070 0.00000 -0.00459 -0.00506 2.01702 A6 2.13159 0.00011 0.00000 0.00006 -0.00041 2.13118 D1 -1.31947 -0.00366 0.00000 0.00000 0.00000 -1.31947 D2 1.78143 -0.00021 0.00000 0.05570 0.05570 1.83713 D3 1.78172 -0.00021 0.00000 0.05574 0.05573 1.83746 D4 -1.40056 0.00324 0.00000 0.11143 0.11143 -1.28913 Item Value Threshold Converged? Maximum Force 0.002023 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.059617 0.001800 NO RMS Displacement 0.033104 0.001200 NO Predicted change in Energy=-1.647538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.983313 -0.568159 1.531230 2 6 0 0.001876 0.028977 1.194599 3 6 0 1.306650 -0.028817 1.993406 4 8 0 1.455059 0.568093 3.023976 5 1 0 0.030655 0.649120 0.272266 6 1 0 2.114769 -0.649215 1.548165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200204 0.000000 3 C 2.397588 1.530969 0.000000 4 O 3.076528 2.397709 1.200168 0.000000 5 H 2.023583 1.111802 2.247239 3.099581 0.000000 6 H 3.099189 2.247058 1.111841 2.023629 2.767151 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 31.9031612 5.3983188 4.9758162 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6114769770 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.61D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.009007 0.023496 0.014876 Rot= 0.999990 -0.002334 -0.000001 0.003816 Ang= -0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890112222 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000015307 0.000115833 0.000082640 2 6 -0.000033108 -0.000221053 -0.000105710 3 6 0.000119035 0.000180624 -0.000083637 4 8 -0.000080131 -0.000090594 0.000054355 5 1 -0.000009272 0.000037754 0.000019617 6 1 -0.000011831 -0.000022564 0.000032735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221053 RMS 0.000093275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204634 RMS 0.000069679 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 80 out of 101 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= -1.58D-04 DEPred=-1.65D-04 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 7.0933D-01 4.1083D-01 Trust test= 9.60D-01 RLast= 1.37D-01 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95227 R2 0.03525 0.21894 R3 0.02681 0.00868 0.31484 R4 -0.03583 0.04985 0.00886 0.96240 R5 0.01463 0.00459 -0.00970 0.01762 0.31963 A1 0.02821 0.00477 -0.01337 0.00381 -0.00406 A2 0.02021 -0.01607 -0.00509 0.00330 -0.00118 A3 -0.02953 0.00489 0.01071 -0.01291 0.00475 A4 -0.01308 0.00604 -0.00241 0.04092 -0.01597 A5 -0.00184 0.00532 0.00282 -0.03920 0.01095 A6 0.00917 -0.01698 -0.00174 0.01080 -0.00423 D1 0.00430 -0.00064 -0.00197 0.01067 -0.00181 D2 -0.00685 0.00183 -0.00110 0.00750 0.00018 D3 0.00895 -0.00025 -0.00035 -0.00278 -0.00134 D4 -0.00220 0.00222 0.00052 -0.00595 0.00066 A1 A2 A3 A4 A5 A1 0.16020 A2 -0.01242 0.16683 A3 0.03274 0.01125 0.14308 A4 -0.00366 0.00243 -0.01304 0.16729 A5 -0.00627 -0.00170 0.00027 0.03303 0.13923 A6 0.00202 0.00772 0.00003 -0.01281 0.01031 D1 0.00815 -0.00432 -0.01489 0.01030 -0.01413 D2 -0.01390 0.00383 0.00826 0.00986 -0.00857 D3 0.01090 -0.00503 -0.01084 -0.01189 0.00612 D4 -0.01114 0.00312 0.01231 -0.01232 0.01169 A6 D1 D2 D3 D4 A6 0.17021 D1 -0.00548 0.05037 D2 -0.00488 0.00171 0.03449 D3 0.00294 0.00431 -0.03183 0.03599 D4 0.00355 -0.04001 -0.00338 -0.00448 0.03648 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01669 0.05287 0.11158 0.11674 0.16900 Eigenvalues --- 0.18493 0.22713 0.30939 0.32813 0.93150 Eigenvalues --- 0.997261000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.49514936D-07 EMin= 1.66925175D-02 Quartic linear search produced a step of -0.02817. Iteration 1 RMS(Cart)= 0.00129421 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000799 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000799 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26806 -0.00005 0.00001 -0.00005 -0.00004 2.26802 R2 2.89311 0.00002 0.00000 0.00017 0.00018 2.89329 R3 2.10100 0.00000 -0.00002 -0.00003 -0.00005 2.10095 R4 2.26799 -0.00001 0.00001 0.00003 0.00005 2.26803 R5 2.10107 -0.00001 -0.00002 -0.00010 -0.00012 2.10096 A1 2.13465 -0.00004 -0.00017 -0.00045 -0.00061 2.13404 A2 2.13110 0.00003 0.00001 0.00015 0.00018 2.13127 A3 2.01733 0.00002 0.00014 0.00030 0.00046 2.01779 A4 2.13489 -0.00007 -0.00017 -0.00070 -0.00086 2.13402 A5 2.01702 0.00005 0.00014 0.00065 0.00081 2.01783 A6 2.13118 0.00002 0.00001 0.00005 0.00007 2.13125 D1 -1.31947 0.00020 -0.00000 0.00000 -0.00000 -1.31947 D2 1.83713 0.00005 -0.00157 -0.00011 -0.00168 1.83545 D3 1.83746 0.00004 -0.00157 -0.00033 -0.00190 1.83556 D4 -1.28913 -0.00012 -0.00314 -0.00045 -0.00359 -1.29271 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002299 0.001800 NO RMS Displacement 0.001294 0.001200 NO Predicted change in Energy=-2.138809D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.982685 -0.568527 1.531429 2 6 0 0.002093 0.028864 1.194114 3 6 0 1.307000 -0.028843 1.992887 4 8 0 1.454505 0.568530 3.023348 5 1 0 0.029758 0.650336 0.272672 6 1 0 2.115024 -0.650361 1.549192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200185 0.000000 3 C 2.397261 1.531062 0.000000 4 O 3.075485 2.397255 1.200192 0.000000 5 H 2.023645 1.111777 2.247614 3.098840 0.000000 6 H 3.098841 2.247645 1.111779 2.023639 2.769414 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 31.8782698 5.4008167 4.9782864 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6176847858 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.61D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= 0.000195 -0.000923 -0.000501 Rot= 1.000000 0.000100 -0.000002 -0.000109 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890112440 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000011743 0.000058086 0.000038742 2 6 0.000016804 -0.000096455 -0.000041999 3 6 0.000025996 0.000093989 -0.000011900 4 8 -0.000028023 -0.000058946 0.000019573 5 1 -0.000006774 0.000001423 -0.000003754 6 1 0.000003741 0.000001904 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096455 RMS 0.000041323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097605 RMS 0.000029954 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.18D-07 DEPred=-2.14D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.62D-03 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95060 R2 0.03601 0.21859 R3 0.02725 0.00847 0.31479 R4 -0.03757 0.05069 0.00898 0.96233 R5 0.01465 0.00457 -0.00962 0.01722 0.31973 A1 0.02650 0.00555 -0.01295 0.00222 -0.00408 A2 0.02075 -0.01630 -0.00535 0.00443 -0.00133 A3 -0.02767 0.00401 0.01048 -0.01226 0.00503 A4 -0.01497 0.00688 -0.00179 0.03836 -0.01581 A5 -0.00044 0.00469 0.00237 -0.03737 0.01085 A6 0.00963 -0.01719 -0.00192 0.01159 -0.00431 D1 0.00529 -0.00102 -0.00281 0.01460 -0.00251 D2 -0.00634 0.00160 -0.00121 0.00795 0.00019 D3 0.00850 -0.00003 -0.00037 -0.00256 -0.00150 D4 -0.00313 0.00259 0.00122 -0.00921 0.00121 A1 A2 A3 A4 A5 A1 0.15848 A2 -0.01181 0.16685 A3 0.03450 0.01022 0.14197 A4 -0.00565 0.00284 -0.01051 0.16538 A5 -0.00480 -0.00203 -0.00155 0.03448 0.13813 A6 0.00252 0.00767 -0.00070 -0.01240 0.00999 D1 0.00947 -0.00369 -0.01813 0.01042 -0.01435 D2 -0.01339 0.00364 0.00775 0.01045 -0.00901 D3 0.01052 -0.00466 -0.01085 -0.01263 0.00665 D4 -0.01234 0.00268 0.01503 -0.01260 0.01200 A6 D1 D2 D3 D4 A6 0.17014 D1 -0.00525 0.05463 D2 -0.00503 0.00130 0.03434 D3 0.00319 0.00573 -0.03172 0.03614 D4 0.00341 -0.04327 -0.00300 -0.00564 0.03896 ITU= 0 1 0 Eigenvalues --- 0.01692 0.05275 0.11136 0.11480 0.16653 Eigenvalues --- 0.18490 0.22720 0.30911 0.32811 0.92858 Eigenvalues --- 0.998131000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.91387962D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03072 -0.03072 Iteration 1 RMS(Cart)= 0.00007964 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26802 -0.00001 -0.00000 -0.00000 -0.00000 2.26802 R2 2.89329 0.00000 0.00001 0.00002 0.00002 2.89331 R3 2.10095 0.00000 -0.00000 0.00001 0.00000 2.10096 R4 2.26803 -0.00002 0.00000 -0.00001 -0.00001 2.26802 R5 2.10096 0.00000 -0.00000 0.00000 -0.00000 2.10096 A1 2.13404 -0.00001 -0.00002 -0.00007 -0.00009 2.13395 A2 2.13127 -0.00000 0.00001 -0.00002 -0.00002 2.13126 A3 2.01779 0.00001 0.00001 0.00010 0.00011 2.01790 A4 2.13402 -0.00001 -0.00003 -0.00004 -0.00006 2.13396 A5 2.01783 0.00001 0.00002 0.00003 0.00006 2.01789 A6 2.13125 0.00000 0.00000 0.00000 0.00001 2.13126 D1 -1.31947 0.00010 -0.00000 0.00000 -0.00000 -1.31947 D2 1.83545 0.00004 -0.00005 0.00006 0.00001 1.83545 D3 1.83556 0.00003 -0.00006 -0.00003 -0.00009 1.83547 D4 -1.29271 -0.00003 -0.00011 0.00003 -0.00008 -1.29280 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.856963D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2002 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5311 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1118 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2002 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1118 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.2715 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.113 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.6108 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.2705 -DE/DX = 0.0 ! ! A5 A(2,3,6) 115.6132 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.1116 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -75.6 -DE/DX = 0.0001 ! ! D2 D(1,2,3,6) 105.1634 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) 105.1696 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) -74.067 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01123407 RMS(Int)= 0.00811270 Iteration 2 RMS(Cart)= 0.00013445 RMS(Int)= 0.00811153 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811153 Iteration 1 RMS(Cart)= 0.00280079 RMS(Int)= 0.00202824 Iteration 2 RMS(Cart)= 0.00070025 RMS(Int)= 0.00221020 Iteration 3 RMS(Cart)= 0.00017512 RMS(Int)= 0.00230637 Iteration 4 RMS(Cart)= 0.00004380 RMS(Int)= 0.00233304 Iteration 5 RMS(Cart)= 0.00001095 RMS(Int)= 0.00233987 Iteration 6 RMS(Cart)= 0.00000274 RMS(Int)= 0.00234158 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00234201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.982853 -0.556647 1.543866 2 6 0 0.006354 0.021597 1.186691 3 6 0 1.311667 -0.021591 1.985743 4 8 0 1.443512 0.556658 3.029160 5 1 0 0.025857 0.647090 0.267760 6 1 0 2.121159 -0.647108 1.550422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200195 0.000000 3 C 2.397157 1.531076 0.000000 4 O 3.054962 2.397167 1.200197 0.000000 5 H 2.023592 1.111781 2.247645 3.105359 0.000000 6 H 3.105337 2.247636 1.111780 2.023592 2.776772 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 31.3118922 5.4582951 4.9965329 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6859755264 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.60D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002088 0.007106 0.003461 Rot= 0.999999 -0.000705 0.000002 0.001159 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.889992878 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000857230 -0.001203708 -0.000597781 2 6 -0.001291320 0.004912222 0.001383499 3 6 -0.000643447 -0.004910126 0.001781982 4 8 0.000141203 0.001201964 -0.001039208 5 1 0.000249597 -0.001334634 -0.000897722 6 1 0.000686737 0.001334281 -0.000630770 ------------------------------------------------------------------- Cartesian Forces: Max 0.004912222 RMS 0.001911882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003015767 RMS 0.001148808 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95060 R2 0.03601 0.21859 R3 0.02725 0.00847 0.31479 R4 -0.03757 0.05069 0.00898 0.96233 R5 0.01465 0.00457 -0.00962 0.01722 0.31973 A1 0.02650 0.00555 -0.01295 0.00222 -0.00408 A2 0.02075 -0.01630 -0.00535 0.00443 -0.00133 A3 -0.02767 0.00401 0.01048 -0.01226 0.00503 A4 -0.01497 0.00688 -0.00179 0.03836 -0.01581 A5 -0.00044 0.00469 0.00237 -0.03737 0.01085 A6 0.00963 -0.01719 -0.00192 0.01159 -0.00431 D1 0.00529 -0.00102 -0.00281 0.01460 -0.00251 D2 -0.00634 0.00160 -0.00121 0.00795 0.00019 D3 0.00850 -0.00003 -0.00037 -0.00256 -0.00150 D4 -0.00313 0.00259 0.00122 -0.00921 0.00121 A1 A2 A3 A4 A5 A1 0.15848 A2 -0.01181 0.16685 A3 0.03450 0.01022 0.14197 A4 -0.00565 0.00284 -0.01051 0.16538 A5 -0.00480 -0.00203 -0.00155 0.03448 0.13813 A6 0.00252 0.00767 -0.00070 -0.01240 0.00999 D1 0.00947 -0.00369 -0.01813 0.01042 -0.01435 D2 -0.01339 0.00364 0.00775 0.01045 -0.00901 D3 0.01052 -0.00466 -0.01085 -0.01263 0.00665 D4 -0.01234 0.00268 0.01503 -0.01260 0.01200 A6 D1 D2 D3 D4 A6 0.17014 D1 -0.00525 0.05463 D2 -0.00503 0.00130 0.03434 D3 0.00319 0.00573 -0.03172 0.03614 D4 0.00341 -0.04327 -0.00300 -0.00564 0.03896 ITU= 0 Eigenvalues --- 0.01694 0.05275 0.11133 0.11469 0.16652 Eigenvalues --- 0.18501 0.22720 0.30911 0.32811 0.92858 Eigenvalues --- 0.998141000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.98508678D-04 EMin= 1.69409978D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03076617 RMS(Int)= 0.00085224 Iteration 2 RMS(Cart)= 0.00068716 RMS(Int)= 0.00025125 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00025125 Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26804 -0.00030 0.00000 -0.00041 -0.00041 2.26763 R2 2.89331 0.00028 0.00000 -0.00031 -0.00031 2.89300 R3 2.10096 -0.00000 0.00000 0.00046 0.00046 2.10142 R4 2.26804 -0.00031 0.00000 -0.00013 -0.00013 2.26791 R5 2.10096 -0.00000 0.00000 0.00048 0.00048 2.10144 A1 2.13385 -0.00066 0.00000 0.00673 0.00632 2.14017 A2 2.13116 0.00011 0.00000 0.00066 0.00025 2.13140 A3 2.01781 0.00063 0.00000 -0.00604 -0.00645 2.01136 A4 2.13386 -0.00067 0.00000 0.00579 0.00541 2.13927 A5 2.01780 0.00063 0.00000 -0.00452 -0.00490 2.01290 A6 2.13116 0.00011 0.00000 0.00002 -0.00036 2.13080 D1 -1.25664 -0.00296 0.00000 0.00000 0.00000 -1.25664 D2 1.85640 0.00003 0.00000 0.05055 0.05055 1.90694 D3 1.85641 0.00003 0.00000 0.05231 0.05231 1.90872 D4 -1.31374 0.00302 0.00000 0.10286 0.10285 -1.21089 Item Value Threshold Converged? Maximum Force 0.002031 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.056879 0.001800 NO RMS Displacement 0.030841 0.001200 NO Predicted change in Energy=-1.517380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.996371 -0.542500 1.546035 2 6 0 0.000057 0.027989 1.197302 3 6 0 1.305240 -0.027769 1.995473 4 8 0 1.447496 0.542386 3.041893 5 1 0 0.045143 0.616991 0.255154 6 1 0 2.124131 -0.617097 1.527785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199976 0.000000 3 C 2.400907 1.530911 0.000000 4 O 3.063830 2.400458 1.200129 0.000000 5 H 2.023746 1.112025 2.243272 3.120588 0.000000 6 H 3.121447 2.244336 1.112035 2.023551 2.732170 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 31.5088444 5.4402512 4.9682838 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6220955479 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.57D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.008443 0.022636 0.013103 Rot= 0.999991 -0.002264 -0.000043 0.003603 Ang= -0.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890144748 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000023255 0.000419997 0.000292106 2 6 0.000138053 -0.000566963 -0.000375197 3 6 0.000149236 0.000517977 0.000245068 4 8 -0.000217836 -0.000435103 -0.000053175 5 1 -0.000140893 0.000005324 -0.000073920 6 1 0.000048185 0.000058768 -0.000034882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566963 RMS 0.000275490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614414 RMS 0.000228451 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 81 out of 101 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= -1.52D-04 DEPred=-1.52D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 7.0933D-01 3.7954D-01 Trust test= 1.00D+00 RLast= 1.27D-01 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95037 R2 0.03619 0.21848 R3 0.02729 0.00842 0.31481 R4 -0.03788 0.05098 0.00899 0.96200 R5 0.01466 0.00455 -0.00961 0.01722 0.31973 A1 0.02605 0.00588 -0.01287 0.00157 -0.00405 A2 0.02080 -0.01633 -0.00538 0.00456 -0.00134 A3 -0.02719 0.00364 0.01041 -0.01161 0.00501 A4 -0.01535 0.00711 -0.00167 0.03770 -0.01577 A5 -0.00011 0.00451 0.00225 -0.03677 0.01080 A6 0.00969 -0.01723 -0.00193 0.01169 -0.00431 D1 0.00334 -0.00000 -0.00204 0.01094 -0.00224 D2 -0.00646 0.00164 -0.00115 0.00770 0.00021 D3 0.00829 0.00014 -0.00035 -0.00282 -0.00149 D4 -0.00151 0.00179 0.00054 -0.00607 0.00096 A1 A2 A3 A4 A5 A1 0.15762 A2 -0.01171 0.16685 A3 0.03545 0.01009 0.14094 A4 -0.00634 0.00287 -0.00969 0.16493 A5 -0.00421 -0.00205 -0.00227 0.03482 0.13790 A6 0.00264 0.00766 -0.00084 -0.01231 0.00992 D1 0.00607 -0.00367 -0.01392 0.00864 -0.01315 D2 -0.01359 0.00363 0.00801 0.01039 -0.00898 D3 0.01010 -0.00460 -0.01040 -0.01301 0.00698 D4 -0.00956 0.00270 0.01153 -0.01126 0.01115 A6 D1 D2 D3 D4 A6 0.17012 D1 -0.00485 0.04888 D2 -0.00501 0.00129 0.03437 D3 0.00325 0.00373 -0.03185 0.03595 D4 0.00310 -0.03953 -0.00309 -0.00396 0.03681 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01755 0.05276 0.10985 0.11374 0.16572 Eigenvalues --- 0.18488 0.22717 0.30897 0.32812 0.92790 Eigenvalues --- 0.998111000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.51827208D-06 EMin= 1.75509848D-02 Quartic linear search produced a step of 0.00987. Iteration 1 RMS(Cart)= 0.00130393 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26763 -0.00013 -0.00000 -0.00003 -0.00003 2.26759 R2 2.89300 0.00006 -0.00000 0.00034 0.00034 2.89334 R3 2.10142 0.00006 0.00000 0.00001 0.00002 2.10144 R4 2.26791 -0.00028 -0.00000 -0.00023 -0.00024 2.26768 R5 2.10144 0.00002 0.00000 -0.00006 -0.00005 2.10139 A1 2.14017 -0.00025 0.00006 -0.00208 -0.00202 2.13815 A2 2.13140 -0.00002 0.00000 -0.00038 -0.00038 2.13102 A3 2.01136 0.00029 -0.00006 0.00249 0.00242 2.01378 A4 2.13927 -0.00009 0.00005 -0.00077 -0.00072 2.13855 A5 2.01290 0.00006 -0.00005 0.00057 0.00051 2.01341 A6 2.13080 0.00003 -0.00000 0.00020 0.00019 2.13099 D1 -1.25664 0.00061 0.00000 0.00000 -0.00000 -1.25664 D2 1.90694 0.00031 0.00050 0.00038 0.00087 1.90782 D3 1.90872 0.00015 0.00052 -0.00118 -0.00066 1.90806 D4 -1.21089 -0.00016 0.00102 -0.00080 0.00021 -1.21068 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.002625 0.001800 NO RMS Displacement 0.001304 0.001200 NO Predicted change in Energy=-7.732309D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.995350 -0.542128 1.546837 2 6 0 0.000507 0.028427 1.196640 3 6 0 1.305391 -0.028288 1.995574 4 8 0 1.446714 0.542051 3.041877 5 1 0 0.043754 0.617340 0.254340 6 1 0 2.124680 -0.617401 1.528375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199959 0.000000 3 C 2.399751 1.531090 0.000000 4 O 3.061742 2.400047 1.200004 0.000000 5 H 2.023524 1.112033 2.245097 3.121590 0.000000 6 H 3.120992 2.244828 1.112008 2.023525 2.734594 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 31.4662624 5.4456630 4.9724576 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6360175623 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.58D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= 0.000609 0.000092 0.000096 Rot= 1.000000 -0.000005 0.000043 0.000037 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890145548 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000148035 0.000374532 0.000234400 2 6 0.000120217 -0.000674368 -0.000212839 3 6 0.000182254 0.000718618 -0.000175955 4 8 -0.000181675 -0.000410058 0.000155452 5 1 -0.000005936 -0.000001568 -0.000007638 6 1 0.000033174 -0.000007155 0.000006580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718618 RMS 0.000292390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668044 RMS 0.000201165 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.00D-07 DEPred=-7.73D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.51D-03 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95324 R2 0.03650 0.21780 R3 0.02713 0.00791 0.31448 R4 -0.04255 0.05519 0.01251 0.93824 R5 0.01695 0.00360 -0.01057 0.02146 0.31953 A1 0.03125 0.00647 -0.01314 -0.00708 0.00014 A2 0.02048 -0.01606 -0.00515 0.00305 -0.00108 A3 -0.02965 0.00168 0.00938 0.00360 0.00020 A4 -0.01930 0.00947 0.00047 0.02563 -0.01422 A5 0.00282 0.00302 0.00084 -0.02949 0.01008 A6 0.00818 -0.01693 -0.00153 0.01109 -0.00474 D1 0.00269 0.00105 -0.00123 0.00450 -0.00085 D2 -0.00800 0.00140 -0.00112 0.01071 -0.00114 D3 0.00900 0.00069 -0.00006 -0.00709 -0.00013 D4 -0.00169 0.00104 0.00004 -0.00088 -0.00042 A1 A2 A3 A4 A5 A1 0.16702 A2 -0.01232 0.16676 A3 0.03108 0.01110 0.13902 A4 -0.01360 0.00212 0.00030 0.15946 A5 0.00116 -0.00160 -0.00908 0.03789 0.13626 A6 -0.00011 0.00764 0.00153 -0.01204 0.00956 D1 0.00485 -0.00408 -0.01068 0.00511 -0.01093 D2 -0.01636 0.00384 0.00914 0.01280 -0.01075 D3 0.01136 -0.00488 -0.00989 -0.01582 0.00890 D4 -0.00985 0.00304 0.00993 -0.00813 0.00909 A6 D1 D2 D3 D4 A6 0.17061 D1 -0.00524 0.04724 D2 -0.00415 0.00176 0.03519 D3 0.00258 0.00283 -0.03217 0.03582 D4 0.00367 -0.03833 -0.00307 -0.00352 0.03606 ITU= 0 1 0 Eigenvalues --- 0.01758 0.05233 0.09858 0.12568 0.16587 Eigenvalues --- 0.18686 0.22672 0.30564 0.32927 0.91277 Eigenvalues --- 0.993001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.75151723D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05688 -0.05688 Iteration 1 RMS(Cart)= 0.00026959 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26759 0.00001 -0.00000 0.00000 0.00000 2.26759 R2 2.89334 0.00001 0.00002 0.00004 0.00006 2.89340 R3 2.10144 0.00001 0.00000 0.00002 0.00002 2.10146 R4 2.26768 -0.00008 -0.00001 -0.00005 -0.00007 2.26761 R5 2.10139 0.00003 -0.00000 0.00005 0.00005 2.10144 A1 2.13815 0.00002 -0.00012 0.00017 0.00006 2.13820 A2 2.13102 -0.00001 -0.00002 -0.00005 -0.00007 2.13095 A3 2.01378 0.00000 0.00014 -0.00012 0.00002 2.01379 A4 2.13855 -0.00004 -0.00004 -0.00036 -0.00040 2.13815 A5 2.01341 0.00005 0.00003 0.00042 0.00045 2.01386 A6 2.13099 0.00000 0.00001 -0.00006 -0.00005 2.13094 D1 -1.25664 0.00067 -0.00000 0.00000 -0.00000 -1.25664 D2 1.90782 0.00022 0.00005 0.00007 0.00012 1.90793 D3 1.90806 0.00023 -0.00004 -0.00014 -0.00018 1.90788 D4 -1.21068 -0.00022 0.00001 -0.00008 -0.00006 -1.21074 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000636 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-2.337492D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5311 -DE/DX = 0.0 ! ! R3 R(2,5) 1.112 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2 -DE/DX = -0.0001 ! ! R5 R(3,6) 1.112 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.5068 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.0985 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.3809 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.5297 -DE/DX = 0.0 ! ! A5 A(2,3,6) 115.3601 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.0967 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -72.0 -DE/DX = 0.0007 ! ! D2 D(1,2,3,6) 109.3098 -DE/DX = 0.0002 ! ! D3 D(5,2,3,4) 109.3236 -DE/DX = 0.0002 ! ! D4 D(5,2,3,6) -69.3666 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01106585 RMS(Int)= 0.00811276 Iteration 2 RMS(Cart)= 0.00013279 RMS(Int)= 0.00811165 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811165 Iteration 1 RMS(Cart)= 0.00275744 RMS(Int)= 0.00202793 Iteration 2 RMS(Cart)= 0.00068922 RMS(Int)= 0.00220983 Iteration 3 RMS(Cart)= 0.00017232 RMS(Int)= 0.00230595 Iteration 4 RMS(Cart)= 0.00004309 RMS(Int)= 0.00233260 Iteration 5 RMS(Cart)= 0.00001077 RMS(Int)= 0.00233942 Iteration 6 RMS(Cart)= 0.00000269 RMS(Int)= 0.00234113 Iteration 7 RMS(Cart)= 0.00000067 RMS(Int)= 0.00234156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.995518 -0.530164 1.558758 2 6 0 0.004513 0.020829 1.189604 3 6 0 1.309916 -0.020861 1.988686 4 8 0 1.435978 0.530195 3.047173 5 1 0 0.039726 0.613953 0.249600 6 1 0 2.131081 -0.613952 1.529821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199971 0.000000 3 C 2.399845 1.531126 0.000000 4 O 3.041696 2.399814 1.199980 0.000000 5 H 2.023519 1.112045 2.245171 3.127771 0.000000 6 H 3.127856 2.245214 1.112037 2.023512 2.742350 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 30.9352575 5.5023691 4.9898839 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7028690279 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.56D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002110 0.007082 0.003211 Rot= 0.999999 -0.000690 0.000000 0.001211 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890074149 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000723398 -0.000909408 -0.000362865 2 6 -0.001134242 0.004389872 0.001086744 3 6 -0.000456426 -0.004381822 0.001522837 4 8 -0.000004685 0.000903973 -0.000817141 5 1 0.000235601 -0.001375355 -0.000835627 6 1 0.000636353 0.001372740 -0.000593948 ------------------------------------------------------------------- Cartesian Forces: Max 0.004389872 RMS 0.001695101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002829841 RMS 0.001021315 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95324 R2 0.03650 0.21780 R3 0.02713 0.00791 0.31448 R4 -0.04255 0.05519 0.01251 0.93824 R5 0.01695 0.00360 -0.01057 0.02146 0.31953 A1 0.03125 0.00647 -0.01314 -0.00708 0.00014 A2 0.02048 -0.01606 -0.00515 0.00305 -0.00108 A3 -0.02965 0.00168 0.00938 0.00360 0.00020 A4 -0.01930 0.00947 0.00047 0.02563 -0.01422 A5 0.00282 0.00302 0.00084 -0.02949 0.01008 A6 0.00818 -0.01693 -0.00153 0.01109 -0.00474 D1 0.00269 0.00105 -0.00123 0.00450 -0.00085 D2 -0.00800 0.00140 -0.00112 0.01071 -0.00114 D3 0.00900 0.00069 -0.00006 -0.00709 -0.00013 D4 -0.00169 0.00104 0.00004 -0.00088 -0.00042 A1 A2 A3 A4 A5 A1 0.16702 A2 -0.01232 0.16676 A3 0.03108 0.01110 0.13902 A4 -0.01360 0.00212 0.00030 0.15946 A5 0.00116 -0.00160 -0.00908 0.03789 0.13626 A6 -0.00011 0.00764 0.00153 -0.01204 0.00956 D1 0.00485 -0.00408 -0.01068 0.00511 -0.01093 D2 -0.01636 0.00384 0.00914 0.01280 -0.01075 D3 0.01136 -0.00488 -0.00989 -0.01582 0.00890 D4 -0.00985 0.00304 0.00993 -0.00813 0.00909 A6 D1 D2 D3 D4 A6 0.17061 D1 -0.00524 0.04724 D2 -0.00415 0.00176 0.03519 D3 0.00258 0.00283 -0.03217 0.03582 D4 0.00367 -0.03833 -0.00307 -0.00352 0.03606 ITU= 0 Eigenvalues --- 0.01759 0.05232 0.09858 0.12558 0.16586 Eigenvalues --- 0.18698 0.22672 0.30564 0.32927 0.91277 Eigenvalues --- 0.993011000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.00994780D-04 EMin= 1.75850474D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02978763 RMS(Int)= 0.00080482 Iteration 2 RMS(Cart)= 0.00064938 RMS(Int)= 0.00024413 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00024413 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26762 -0.00030 0.00000 -0.00044 -0.00044 2.26718 R2 2.89341 0.00027 0.00000 0.00021 0.00021 2.89362 R3 2.10146 -0.00002 0.00000 0.00051 0.00051 2.10197 R4 2.26763 -0.00031 0.00000 -0.00061 -0.00061 2.26702 R5 2.10144 -0.00002 0.00000 0.00060 0.00060 2.10204 A1 2.13822 -0.00067 0.00000 0.00481 0.00443 2.14266 A2 2.13097 0.00012 0.00000 -0.00005 -0.00043 2.13055 A3 2.01382 0.00060 0.00000 -0.00390 -0.00429 2.00954 A4 2.13817 -0.00066 0.00000 0.00350 0.00311 2.14127 A5 2.01390 0.00059 0.00000 -0.00260 -0.00299 2.01091 A6 2.13096 0.00012 0.00000 -0.00003 -0.00042 2.13054 D1 -1.19381 -0.00238 0.00000 0.00000 0.00000 -1.19380 D2 1.92888 0.00022 0.00000 0.05110 0.05109 1.97997 D3 1.92882 0.00023 0.00000 0.05041 0.05040 1.97922 D4 -1.23169 0.00283 0.00000 0.10150 0.10149 -1.13019 Item Value Threshold Converged? Maximum Force 0.002037 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.056464 0.001800 NO RMS Displacement 0.029823 0.001200 NO Predicted change in Energy=-1.528722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.007788 -0.514866 1.561480 2 6 0 -0.001069 0.027855 1.199067 3 6 0 1.304271 -0.028329 1.997579 4 8 0 1.438587 0.515177 3.058585 5 1 0 0.056726 0.584235 0.237638 6 1 0 2.134969 -0.584072 1.509294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199739 0.000000 3 C 2.402606 1.531238 0.000000 4 O 3.047469 2.401646 1.199656 0.000000 5 H 2.023308 1.112315 2.242542 3.141982 0.000000 6 H 3.143952 2.243513 1.112354 2.023264 2.702062 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 31.0691503 5.4920450 4.9684940 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6619560411 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.54D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.007732 0.022578 0.012068 Rot= 0.999990 -0.002209 -0.000003 0.003821 Ang= -0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890220981 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000166690 0.000679973 0.000476892 2 6 0.000229310 -0.001316273 -0.000624393 3 6 0.000288150 0.001220723 -0.000456865 4 8 -0.000226594 -0.000603953 0.000562507 5 1 -0.000021325 0.000031491 0.000041081 6 1 -0.000102851 -0.000011960 0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316273 RMS 0.000548781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001219053 RMS 0.000371830 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 82 out of 101 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= -1.47D-04 DEPred=-1.53D-04 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 7.0933D-01 3.7362D-01 Trust test= 9.60D-01 RLast= 1.25D-01 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95318 R2 0.03654 0.21778 R3 0.02711 0.00792 0.31448 R4 -0.04242 0.05504 0.01249 0.93873 R5 0.01689 0.00366 -0.01057 0.02136 0.31954 A1 0.03101 0.00665 -0.01318 -0.00693 0.00001 A2 0.02051 -0.01608 -0.00515 0.00304 -0.00107 A3 -0.02953 0.00162 0.00941 0.00334 0.00032 A4 -0.01931 0.00943 0.00043 0.02615 -0.01438 A5 0.00283 0.00306 0.00087 -0.02998 0.01023 A6 0.00824 -0.01698 -0.00153 0.01109 -0.00472 D1 0.00225 0.00119 -0.00144 0.00666 -0.00164 D2 -0.00804 0.00142 -0.00113 0.01078 -0.00118 D3 0.00894 0.00073 -0.00007 -0.00704 -0.00017 D4 -0.00135 0.00097 0.00023 -0.00292 0.00030 A1 A2 A3 A4 A5 A1 0.16627 A2 -0.01223 0.16675 A3 0.03151 0.01105 0.13883 A4 -0.01386 0.00216 0.00029 0.15978 A5 0.00139 -0.00163 -0.00906 0.03758 0.13656 A6 0.00005 0.00762 0.00143 -0.01196 0.00948 D1 0.00270 -0.00378 -0.01001 0.00586 -0.01171 D2 -0.01651 0.00386 0.00921 0.01279 -0.01074 D3 0.01118 -0.00486 -0.00980 -0.01587 0.00894 D4 -0.00802 0.00278 0.00942 -0.00894 0.00991 A6 D1 D2 D3 D4 A6 0.17058 D1 -0.00468 0.04661 D2 -0.00412 0.00148 0.03516 D3 0.00262 0.00237 -0.03221 0.03578 D4 0.00318 -0.03843 -0.00286 -0.00313 0.03676 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01846 0.05240 0.09849 0.12565 0.16550 Eigenvalues --- 0.18682 0.22673 0.30570 0.32928 0.91317 Eigenvalues --- 0.993041000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.63700306D-07 EMin= 1.84620421D-02 Quartic linear search produced a step of -0.02979. Iteration 1 RMS(Cart)= 0.00116751 RMS(Int)= 0.00000710 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000702 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26718 -0.00002 0.00001 0.00004 0.00005 2.26723 R2 2.89362 -0.00000 -0.00001 0.00004 0.00003 2.89365 R3 2.10197 -0.00002 -0.00002 -0.00015 -0.00017 2.10180 R4 2.26702 0.00020 0.00002 0.00016 0.00018 2.26720 R5 2.10204 -0.00007 -0.00002 -0.00019 -0.00021 2.10183 A1 2.14266 -0.00012 -0.00013 -0.00108 -0.00121 2.14145 A2 2.13055 0.00006 0.00001 0.00019 0.00022 2.13076 A3 2.00954 0.00008 0.00013 0.00088 0.00102 2.01056 A4 2.14127 0.00008 -0.00009 0.00043 0.00034 2.14162 A5 2.01091 -0.00009 0.00009 -0.00064 -0.00054 2.01037 A6 2.13054 0.00004 0.00001 0.00023 0.00025 2.13079 D1 -1.19380 0.00122 -0.00000 0.00000 -0.00000 -1.19381 D2 1.97997 0.00039 -0.00152 -0.00046 -0.00198 1.97799 D3 1.97922 0.00037 -0.00150 0.00038 -0.00112 1.97810 D4 -1.13019 -0.00046 -0.00302 -0.00008 -0.00310 -1.13329 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.002057 0.001800 NO RMS Displacement 0.001168 0.001200 YES Predicted change in Energy=-3.250938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.006762 -0.515507 1.561677 2 6 0 -0.000712 0.027984 1.198466 3 6 0 1.304369 -0.027911 1.997454 4 8 0 1.438565 0.515481 3.058643 5 1 0 0.055900 0.585114 0.237503 6 1 0 2.134335 -0.585160 1.509899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199767 0.000000 3 C 2.401870 1.531255 0.000000 4 O 3.046879 2.401964 1.199752 0.000000 5 H 2.023377 1.112227 2.243190 3.142521 0.000000 6 H 3.142296 2.243070 1.112241 2.023392 2.703410 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 31.0529275 5.4935235 4.9699366 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6641874806 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.54D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= 0.000629 -0.000037 -0.000126 Rot= 1.000000 -0.000037 0.000006 -0.000195 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890221290 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000202335 0.000649105 0.000383001 2 6 0.000172976 -0.001193615 -0.000385689 3 6 0.000282199 0.001182549 -0.000369806 4 8 -0.000256950 -0.000641117 0.000364203 5 1 0.000006142 -0.000000126 0.000002905 6 1 -0.000002031 0.000003203 0.000005387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193615 RMS 0.000496486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001116846 RMS 0.000333070 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.10D-07 DEPred=-3.25D-07 R= 9.52D-01 Trust test= 9.52D-01 RLast= 4.23D-03 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95262 R2 0.03651 0.21778 R3 0.02674 0.00791 0.31430 R4 -0.03946 0.05517 0.01361 0.93392 R5 0.01571 0.00361 -0.01110 0.02442 0.31799 A1 0.02924 0.00657 -0.01371 -0.00591 -0.00127 A2 0.02141 -0.01604 -0.00477 0.00110 0.00000 A3 -0.02873 0.00165 0.00948 0.00515 0.00024 A4 -0.01851 0.00946 0.00049 0.02811 -0.01450 A5 0.00181 0.00303 0.00081 -0.03256 0.01041 A6 0.00895 -0.01694 -0.00112 0.00812 -0.00346 D1 0.00387 0.00126 -0.00074 0.00283 0.00038 D2 -0.00774 0.00144 -0.00098 0.00975 -0.00071 D3 0.00899 0.00073 0.00000 -0.00790 0.00011 D4 -0.00263 0.00091 -0.00024 -0.00098 -0.00098 A1 A2 A3 A4 A5 A1 0.16710 A2 -0.01155 0.16603 A3 0.02939 0.01133 0.14106 A4 -0.01610 0.00248 0.00261 0.16218 A5 0.00429 -0.00207 -0.01205 0.03448 0.14055 A6 0.00170 0.00668 0.00085 -0.01254 0.01021 D1 0.00418 -0.00516 -0.00970 0.00625 -0.01224 D2 -0.01599 0.00352 0.00908 0.01267 -0.01059 D3 0.01181 -0.00509 -0.01021 -0.01629 0.00948 D4 -0.00836 0.00358 0.00857 -0.00987 0.01113 A6 D1 D2 D3 D4 A6 0.16975 D1 -0.00639 0.04401 D2 -0.00445 0.00086 0.03503 D3 0.00251 0.00197 -0.03226 0.03581 D4 0.00445 -0.03685 -0.00242 -0.00275 0.03601 ITU= 0 1 0 Eigenvalues --- 0.01815 0.05379 0.09873 0.13179 0.16407 Eigenvalues --- 0.18916 0.22604 0.30435 0.32889 0.91319 Eigenvalues --- 0.987991000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.34394596D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00193 -0.00193 Iteration 1 RMS(Cart)= 0.00008112 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26723 -0.00001 0.00000 -0.00001 -0.00001 2.26722 R2 2.89365 -0.00000 0.00000 0.00001 0.00001 2.89366 R3 2.10180 -0.00000 -0.00000 -0.00000 -0.00000 2.10180 R4 2.26720 0.00000 0.00000 0.00001 0.00001 2.26721 R5 2.10183 -0.00001 -0.00000 -0.00003 -0.00003 2.10180 A1 2.14145 0.00001 -0.00000 0.00005 0.00004 2.14150 A2 2.13076 0.00001 0.00000 0.00003 0.00003 2.13080 A3 2.01056 -0.00000 0.00000 -0.00008 -0.00008 2.01048 A4 2.14162 -0.00001 0.00000 -0.00013 -0.00013 2.14148 A5 2.01037 0.00002 -0.00000 0.00012 0.00012 2.01049 A6 2.13079 0.00001 0.00000 0.00001 0.00001 2.13080 D1 -1.19381 0.00112 -0.00000 0.00000 0.00000 -1.19381 D2 1.97799 0.00037 -0.00000 0.00003 0.00002 1.97801 D3 1.97810 0.00037 -0.00000 -0.00009 -0.00009 1.97801 D4 -1.13329 -0.00037 -0.00001 -0.00006 -0.00007 -1.13336 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000132 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-2.463146D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1998 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5313 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1122 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1998 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1122 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.6961 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.0836 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.1966 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.7056 -DE/DX = 0.0 ! ! A5 A(2,3,6) 115.1857 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.0853 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -68.4 -DE/DX = 0.0011 ! ! D2 D(1,2,3,6) 113.3303 -DE/DX = 0.0004 ! ! D3 D(5,2,3,4) 113.3369 -DE/DX = 0.0004 ! ! D4 D(5,2,3,6) -64.9328 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01090185 RMS(Int)= 0.00811306 Iteration 2 RMS(Cart)= 0.00013151 RMS(Int)= 0.00811201 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811201 Iteration 1 RMS(Cart)= 0.00271557 RMS(Int)= 0.00202790 Iteration 2 RMS(Cart)= 0.00067864 RMS(Int)= 0.00220979 Iteration 3 RMS(Cart)= 0.00016965 RMS(Int)= 0.00230588 Iteration 4 RMS(Cart)= 0.00004242 RMS(Int)= 0.00233253 Iteration 5 RMS(Cart)= 0.00001060 RMS(Int)= 0.00233934 Iteration 6 RMS(Cart)= 0.00000265 RMS(Int)= 0.00234106 Iteration 7 RMS(Cart)= 0.00000066 RMS(Int)= 0.00234149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.006762 -0.503635 1.573031 2 6 0 0.003085 0.020103 1.191775 3 6 0 1.308628 -0.020103 1.990966 4 8 0 1.428389 0.503651 3.063712 5 1 0 0.051957 0.581459 0.232849 6 1 0 2.140399 -0.581474 1.511309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199770 0.000000 3 C 2.401979 1.531262 0.000000 4 O 3.027658 2.401969 1.199769 0.000000 5 H 2.023463 1.112227 2.243228 3.148715 0.000000 6 H 3.148728 2.243235 1.112228 2.023465 2.710805 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 30.5623798 5.5486180 4.9859873 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7276357778 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.53D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001948 0.007338 0.003098 Rot= 0.999999 -0.000724 -0.000001 0.001214 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890186908 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000631793 -0.000668911 -0.000194439 2 6 -0.001031157 0.003965442 0.000862863 3 6 -0.000301107 -0.003967572 0.001310300 4 8 -0.000112648 0.000670253 -0.000648427 5 1 0.000224030 -0.001410634 -0.000777296 6 1 0.000589089 0.001411420 -0.000553001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003967572 RMS 0.001530028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002689427 RMS 0.000933484 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95262 R2 0.03651 0.21778 R3 0.02674 0.00791 0.31430 R4 -0.03946 0.05517 0.01361 0.93392 R5 0.01571 0.00361 -0.01110 0.02442 0.31799 A1 0.02924 0.00657 -0.01371 -0.00591 -0.00127 A2 0.02141 -0.01604 -0.00477 0.00110 0.00000 A3 -0.02873 0.00165 0.00948 0.00515 0.00024 A4 -0.01851 0.00946 0.00049 0.02811 -0.01450 A5 0.00181 0.00303 0.00081 -0.03256 0.01041 A6 0.00895 -0.01694 -0.00112 0.00812 -0.00346 D1 0.00387 0.00126 -0.00074 0.00283 0.00038 D2 -0.00774 0.00144 -0.00098 0.00975 -0.00071 D3 0.00899 0.00073 0.00000 -0.00790 0.00011 D4 -0.00263 0.00091 -0.00024 -0.00098 -0.00098 A1 A2 A3 A4 A5 A1 0.16710 A2 -0.01155 0.16603 A3 0.02939 0.01133 0.14106 A4 -0.01610 0.00248 0.00261 0.16218 A5 0.00429 -0.00207 -0.01205 0.03448 0.14055 A6 0.00170 0.00668 0.00085 -0.01254 0.01021 D1 0.00418 -0.00516 -0.00970 0.00625 -0.01224 D2 -0.01599 0.00352 0.00908 0.01267 -0.01059 D3 0.01181 -0.00509 -0.01021 -0.01629 0.00948 D4 -0.00836 0.00358 0.00857 -0.00987 0.01113 A6 D1 D2 D3 D4 A6 0.16975 D1 -0.00639 0.04401 D2 -0.00445 0.00086 0.03503 D3 0.00251 0.00197 -0.03226 0.03581 D4 0.00445 -0.03685 -0.00242 -0.00275 0.03601 ITU= 0 Eigenvalues --- 0.01816 0.05378 0.09873 0.13167 0.16407 Eigenvalues --- 0.18928 0.22604 0.30435 0.32889 0.91319 Eigenvalues --- 0.988001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.91743474D-04 EMin= 1.81568596D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02894852 RMS(Int)= 0.00075567 Iteration 2 RMS(Cart)= 0.00061403 RMS(Int)= 0.00022861 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00022861 Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26724 -0.00030 0.00000 -0.00024 -0.00024 2.26700 R2 2.89367 0.00026 0.00000 0.00017 0.00017 2.89384 R3 2.10180 -0.00003 0.00000 0.00041 0.00041 2.10221 R4 2.26723 -0.00030 0.00000 -0.00063 -0.00063 2.26661 R5 2.10181 -0.00003 0.00000 0.00076 0.00076 2.10257 A1 2.14161 -0.00066 0.00000 0.00333 0.00296 2.14457 A2 2.13091 0.00012 0.00000 -0.00036 -0.00073 2.13018 A3 2.01061 0.00057 0.00000 -0.00245 -0.00282 2.00779 A4 2.14159 -0.00066 0.00000 0.00514 0.00479 2.14638 A5 2.01062 0.00056 0.00000 -0.00458 -0.00493 2.00569 A6 2.13091 0.00012 0.00000 -0.00006 -0.00041 2.13050 D1 -1.13097 -0.00194 0.00000 0.00000 0.00000 -1.13097 D2 1.99895 0.00038 0.00000 0.04851 0.04850 2.04746 D3 1.99896 0.00037 0.00000 0.04975 0.04975 2.04870 D4 -1.15430 0.00269 0.00000 0.09826 0.09825 -1.05605 Item Value Threshold Converged? Maximum Force 0.002043 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.056080 0.001800 NO RMS Displacement 0.028982 0.001200 NO Predicted change in Energy=-1.480614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.017490 -0.488660 1.575253 2 6 0 -0.001750 0.027781 1.200142 3 6 0 1.303111 -0.026990 1.999755 4 8 0 1.431915 0.488238 3.075209 5 1 0 0.067556 0.551783 0.221291 6 1 0 2.142353 -0.552152 1.491993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199645 0.000000 3 C 2.403858 1.531353 0.000000 4 O 3.033774 2.404848 1.199437 0.000000 5 H 2.023132 1.112443 2.241542 3.163915 0.000000 6 H 3.161578 2.240241 1.112630 2.023291 2.671729 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 30.6980274 5.5369361 4.9646761 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6843011456 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.50D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.006261 0.024181 0.011491 Rot= 0.999990 -0.002450 0.000012 0.003687 Ang= -0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890328614 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000156538 0.000926300 0.000519366 2 6 -0.000018947 -0.001660023 -0.000500726 3 6 0.000655411 0.001516583 -0.000735732 4 8 -0.000474582 -0.000818100 0.000541593 5 1 0.000058104 0.000022231 0.000079300 6 1 -0.000063448 0.000013009 0.000096199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660023 RMS 0.000692875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001545292 RMS 0.000472710 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 83 out of 101 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= -1.42D-04 DEPred=-1.48D-04 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 7.0933D-01 3.6183D-01 Trust test= 9.57D-01 RLast= 1.21D-01 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95242 R2 0.03664 0.21772 R3 0.02670 0.00795 0.31430 R4 -0.03953 0.05515 0.01355 0.93409 R5 0.01564 0.00368 -0.01110 0.02431 0.31800 A1 0.02891 0.00671 -0.01383 -0.00583 -0.00148 A2 0.02150 -0.01611 -0.00476 0.00118 0.00002 A3 -0.02856 0.00164 0.00958 0.00493 0.00043 A4 -0.01892 0.00972 0.00040 0.02795 -0.01465 A5 0.00220 0.00277 0.00090 -0.03240 0.01055 A6 0.00910 -0.01707 -0.00111 0.00826 -0.00344 D1 0.00258 0.00161 -0.00134 0.00374 -0.00072 D2 -0.00779 0.00146 -0.00100 0.00977 -0.00075 D3 0.00895 0.00074 -0.00002 -0.00787 0.00008 D4 -0.00142 0.00059 0.00033 -0.00184 0.00005 A1 A2 A3 A4 A5 A1 0.16676 A2 -0.01136 0.16600 A3 0.02939 0.01119 0.14131 A4 -0.01679 0.00266 0.00298 0.16131 A5 0.00495 -0.00224 -0.01240 0.03530 0.13977 A6 0.00203 0.00663 0.00059 -0.01222 0.00991 D1 0.00345 -0.00427 -0.01054 0.00347 -0.00959 D2 -0.01602 0.00355 0.00907 0.01257 -0.01050 D3 0.01179 -0.00506 -0.01025 -0.01637 0.00955 D4 -0.00768 0.00275 0.00936 -0.00727 0.00865 A6 D1 D2 D3 D4 A6 0.16967 D1 -0.00480 0.04522 D2 -0.00440 0.00082 0.03503 D3 0.00256 0.00207 -0.03226 0.03581 D4 0.00296 -0.03799 -0.00239 -0.00285 0.03708 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01956 0.05376 0.09668 0.13199 0.16326 Eigenvalues --- 0.18921 0.22606 0.30443 0.32889 0.91312 Eigenvalues --- 0.988001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.38462638D-06 EMin= 1.95591847D-02 Quartic linear search produced a step of -0.03337. Iteration 1 RMS(Cart)= 0.00207997 RMS(Int)= 0.00000775 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000721 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26700 -0.00010 0.00001 -0.00015 -0.00014 2.26686 R2 2.89384 0.00002 -0.00001 0.00031 0.00030 2.89414 R3 2.10221 -0.00006 -0.00001 -0.00021 -0.00023 2.10199 R4 2.26661 0.00008 0.00002 0.00020 0.00023 2.26683 R5 2.10257 -0.00010 -0.00003 -0.00051 -0.00054 2.10203 A1 2.14457 -0.00002 -0.00010 -0.00056 -0.00065 2.14391 A2 2.13018 0.00011 0.00002 0.00062 0.00065 2.13083 A3 2.00779 -0.00005 0.00009 -0.00002 0.00009 2.00787 A4 2.14638 -0.00026 -0.00016 -0.00259 -0.00274 2.14365 A5 2.00569 0.00019 0.00016 0.00228 0.00245 2.00814 A6 2.13050 0.00011 0.00001 0.00030 0.00032 2.13083 D1 -1.13097 0.00155 -0.00000 0.00000 -0.00000 -1.13097 D2 2.04746 0.00048 -0.00162 0.00027 -0.00135 2.04610 D3 2.04870 0.00049 -0.00166 -0.00098 -0.00264 2.04607 D4 -1.05605 -0.00057 -0.00328 -0.00071 -0.00399 -1.06004 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.003317 0.001800 NO RMS Displacement 0.002080 0.001200 NO Predicted change in Energy=-8.683311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.016870 -0.488858 1.576027 2 6 0 -0.001627 0.027477 1.199668 3 6 0 1.303792 -0.027534 1.998662 4 8 0 1.430228 0.488918 3.073942 5 1 0 0.066558 0.553538 0.221979 6 1 0 2.143615 -0.553540 1.493364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199569 0.000000 3 C 2.403521 1.531515 0.000000 4 O 3.031186 2.403340 1.199557 0.000000 5 H 2.023327 1.112324 2.241650 3.161877 0.000000 6 H 3.162228 2.241852 1.112345 2.023331 2.675109 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 30.6431620 5.5438284 4.9700914 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6999159144 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.51D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000330 -0.002039 -0.000684 Rot= 1.000000 0.000255 -0.000015 -0.000070 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890329397 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000248559 0.000863024 0.000473881 2 6 0.000247360 -0.001605806 -0.000503703 3 6 0.000304342 0.001581623 -0.000430559 4 8 -0.000283420 -0.000848859 0.000468927 5 1 -0.000008676 0.000005307 -0.000006873 6 1 -0.000011048 0.000004712 -0.000001673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605806 RMS 0.000655120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001447332 RMS 0.000431855 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.83D-07 DEPred=-8.68D-07 R= 9.02D-01 Trust test= 9.02D-01 RLast= 6.30D-03 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95046 R2 0.03700 0.21767 R3 0.02640 0.00795 0.31464 R4 -0.03723 0.05467 0.01432 0.93184 R5 0.01390 0.00400 -0.01132 0.02639 0.31647 A1 0.02838 0.00680 -0.01382 -0.00511 -0.00194 A2 0.02234 -0.01619 -0.00515 -0.00036 0.00070 A3 -0.02871 0.00160 0.01000 0.00559 0.00034 A4 -0.02008 0.00965 0.00230 0.03155 -0.01545 A5 0.00334 0.00273 -0.00018 -0.03509 0.01143 A6 0.00990 -0.01714 -0.00155 0.00670 -0.00279 D1 0.00406 0.00134 -0.00116 0.00196 0.00059 D2 -0.00736 0.00135 -0.00073 0.00948 -0.00034 D3 0.00900 0.00075 -0.00012 -0.00805 0.00011 D4 -0.00241 0.00075 0.00031 -0.00053 -0.00082 A1 A2 A3 A4 A5 A1 0.16664 A2 -0.01125 0.16632 A3 0.02945 0.01067 0.14181 A4 -0.01663 0.00042 0.00526 0.17170 A5 0.00497 -0.00108 -0.01374 0.02931 0.14312 A6 0.00212 0.00704 0.00001 -0.01478 0.01127 D1 0.00385 -0.00484 -0.01048 0.00411 -0.01032 D2 -0.01586 0.00310 0.00933 0.01388 -0.01138 D3 0.01178 -0.00494 -0.01037 -0.01694 0.00988 D4 -0.00793 0.00301 0.00944 -0.00716 0.00881 A6 D1 D2 D3 D4 A6 0.17017 D1 -0.00534 0.04415 D2 -0.00487 0.00048 0.03503 D3 0.00270 0.00205 -0.03233 0.03584 D4 0.00318 -0.03729 -0.00210 -0.00286 0.03666 ITU= 0 1 0 Eigenvalues --- 0.01959 0.05421 0.09967 0.13672 0.16548 Eigenvalues --- 0.19181 0.22677 0.30369 0.32891 0.91338 Eigenvalues --- 0.984201000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.93273200D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95178 0.04822 Iteration 1 RMS(Cart)= 0.00016148 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26686 -0.00001 0.00001 -0.00001 -0.00000 2.26685 R2 2.89414 0.00000 -0.00001 -0.00000 -0.00001 2.89413 R3 2.10199 0.00001 0.00001 0.00001 0.00002 2.10201 R4 2.26683 0.00002 -0.00001 0.00002 0.00001 2.26684 R5 2.10203 -0.00001 0.00003 -0.00003 -0.00001 2.10202 A1 2.14391 0.00001 0.00003 -0.00001 0.00002 2.14393 A2 2.13083 0.00000 -0.00003 -0.00002 -0.00005 2.13078 A3 2.00787 0.00002 -0.00000 0.00003 0.00003 2.00790 A4 2.14365 0.00005 0.00013 0.00016 0.00029 2.14394 A5 2.00814 -0.00002 -0.00012 -0.00014 -0.00025 2.00789 A6 2.13083 -0.00000 -0.00002 -0.00002 -0.00004 2.13079 D1 -1.13097 0.00145 0.00000 0.00000 0.00000 -1.13097 D2 2.04610 0.00049 0.00007 -0.00006 0.00000 2.04610 D3 2.04607 0.00048 0.00013 -0.00006 0.00007 2.04613 D4 -1.06004 -0.00048 0.00019 -0.00013 0.00007 -1.05997 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000338 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-1.023688D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1996 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5315 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1996 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1123 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.8372 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.0878 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.0427 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.822 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 115.0581 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.0875 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -64.8 -DE/DX = 0.0014 ! ! D2 D(1,2,3,6) 117.2331 -DE/DX = 0.0005 ! ! D3 D(5,2,3,4) 117.231 -DE/DX = 0.0005 ! ! D4 D(5,2,3,6) -60.7358 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01074291 RMS(Int)= 0.00811341 Iteration 2 RMS(Cart)= 0.00013059 RMS(Int)= 0.00811240 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811240 Iteration 1 RMS(Cart)= 0.00267522 RMS(Int)= 0.00202798 Iteration 2 RMS(Cart)= 0.00066850 RMS(Int)= 0.00220987 Iteration 3 RMS(Cart)= 0.00016711 RMS(Int)= 0.00230597 Iteration 4 RMS(Cart)= 0.00004178 RMS(Int)= 0.00233261 Iteration 5 RMS(Cart)= 0.00001044 RMS(Int)= 0.00233943 Iteration 6 RMS(Cart)= 0.00000261 RMS(Int)= 0.00234114 Iteration 7 RMS(Cart)= 0.00000065 RMS(Int)= 0.00234157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.016734 -0.477039 1.586758 2 6 0 0.001980 0.019354 1.193309 3 6 0 1.307766 -0.019342 1.992652 4 8 0 1.420713 0.477052 3.078842 5 1 0 0.062637 0.549551 0.217345 6 1 0 2.149335 -0.549576 1.494736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199578 0.000000 3 C 2.403650 1.531510 0.000000 4 O 3.012931 2.403649 1.199572 0.000000 5 H 2.023418 1.112337 2.241808 3.168248 0.000000 6 H 3.168237 2.241801 1.112343 2.023424 2.682185 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 30.1946872 5.5968346 4.9845562 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7592494458 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.48D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001724 0.007718 0.002999 Rot= 0.999999 -0.000773 0.000002 0.001227 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890322427 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000560627 -0.000487780 -0.000077939 2 6 -0.000948998 0.003638710 0.000690160 3 6 -0.000183328 -0.003644575 0.001150644 4 8 -0.000184084 0.000491733 -0.000527583 5 1 0.000210753 -0.001441178 -0.000721264 6 1 0.000545029 0.001443090 -0.000514018 ------------------------------------------------------------------- Cartesian Forces: Max 0.003644575 RMS 0.001407429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002585252 RMS 0.000874025 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95046 R2 0.03700 0.21767 R3 0.02640 0.00795 0.31464 R4 -0.03723 0.05467 0.01432 0.93184 R5 0.01390 0.00400 -0.01132 0.02639 0.31647 A1 0.02838 0.00680 -0.01382 -0.00511 -0.00194 A2 0.02234 -0.01619 -0.00515 -0.00036 0.00070 A3 -0.02871 0.00160 0.01000 0.00559 0.00034 A4 -0.02008 0.00965 0.00230 0.03155 -0.01545 A5 0.00334 0.00273 -0.00018 -0.03509 0.01143 A6 0.00990 -0.01714 -0.00155 0.00670 -0.00279 D1 0.00406 0.00134 -0.00116 0.00196 0.00059 D2 -0.00736 0.00135 -0.00073 0.00948 -0.00034 D3 0.00900 0.00075 -0.00012 -0.00805 0.00011 D4 -0.00241 0.00075 0.00031 -0.00053 -0.00082 A1 A2 A3 A4 A5 A1 0.16664 A2 -0.01125 0.16632 A3 0.02945 0.01067 0.14181 A4 -0.01663 0.00042 0.00526 0.17170 A5 0.00497 -0.00108 -0.01374 0.02931 0.14312 A6 0.00212 0.00704 0.00001 -0.01478 0.01127 D1 0.00385 -0.00484 -0.01048 0.00411 -0.01032 D2 -0.01586 0.00310 0.00933 0.01388 -0.01138 D3 0.01178 -0.00494 -0.01037 -0.01694 0.00988 D4 -0.00793 0.00301 0.00944 -0.00716 0.00881 A6 D1 D2 D3 D4 A6 0.17017 D1 -0.00534 0.04415 D2 -0.00487 0.00048 0.03503 D3 0.00270 0.00205 -0.03233 0.03584 D4 0.00318 -0.03729 -0.00210 -0.00286 0.03666 ITU= 0 Eigenvalues --- 0.01960 0.05418 0.09967 0.13660 0.16548 Eigenvalues --- 0.19193 0.22678 0.30369 0.32892 0.91338 Eigenvalues --- 0.984211000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.82395285D-04 EMin= 1.95974940D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02722736 RMS(Int)= 0.00067356 Iteration 2 RMS(Cart)= 0.00055121 RMS(Int)= 0.00020780 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00020780 Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26687 -0.00030 0.00000 -0.00033 -0.00033 2.26655 R2 2.89413 0.00025 0.00000 0.00046 0.00046 2.89459 R3 2.10201 -0.00004 0.00000 0.00015 0.00015 2.10216 R4 2.26686 -0.00029 0.00000 -0.00050 -0.00050 2.26636 R5 2.10202 -0.00005 0.00000 0.00039 0.00039 2.10241 A1 2.14411 -0.00065 0.00000 0.00274 0.00241 2.14652 A2 2.13096 0.00012 0.00000 0.00024 -0.00008 2.13088 A3 2.00809 0.00054 0.00000 -0.00272 -0.00305 2.00505 A4 2.14411 -0.00065 0.00000 0.00208 0.00175 2.14587 A5 2.00808 0.00054 0.00000 -0.00208 -0.00241 2.00567 A6 2.13098 0.00012 0.00000 0.00027 -0.00006 2.13091 D1 -1.06814 -0.00161 0.00000 0.00000 0.00000 -1.06814 D2 2.06705 0.00049 0.00000 0.04679 0.04679 2.11384 D3 2.06708 0.00048 0.00000 0.04691 0.04690 2.11398 D4 -1.08092 0.00259 0.00000 0.09370 0.09369 -0.98723 Item Value Threshold Converged? Maximum Force 0.002047 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.053315 0.001800 NO RMS Displacement 0.027239 0.001200 NO Predicted change in Energy=-1.431046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.026539 -0.461812 1.589406 2 6 0 -0.002499 0.026995 1.200843 3 6 0 1.303234 -0.027039 1.999847 4 8 0 1.422541 0.461895 3.088444 5 1 0 0.076788 0.521337 0.207462 6 1 0 2.152171 -0.521376 1.477640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199404 0.000000 3 C 2.405271 1.531752 0.000000 4 O 3.016345 2.404769 1.199306 0.000000 5 H 2.023285 1.112415 2.239984 3.180352 0.000000 6 H 3.181232 2.240519 1.112548 2.023332 2.647228 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 30.2728314 5.5921775 4.9693864 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7338159970 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.46D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.006315 0.022704 0.010101 Rot= 0.999991 -0.002247 -0.000006 0.003719 Ang= -0.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890460541 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000205883 0.001075816 0.000567961 2 6 0.000227216 -0.002009697 -0.000681115 3 6 0.000422118 0.001882680 -0.000554025 4 8 -0.000327696 -0.000997120 0.000612372 5 1 -0.000045393 0.000042106 0.000009977 6 1 -0.000070362 0.000006216 0.000044829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002009697 RMS 0.000802564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001759161 RMS 0.000527749 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 84 out of 101 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= -1.38D-04 DEPred=-1.43D-04 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 7.0933D-01 3.4457D-01 Trust test= 9.65D-01 RLast= 1.15D-01 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.95030 R2 0.03712 0.21758 R3 0.02639 0.00795 0.31464 R4 -0.03724 0.05464 0.01434 0.93211 R5 0.01383 0.00406 -0.01133 0.02630 0.31646 A1 0.02808 0.00700 -0.01382 -0.00501 -0.00211 A2 0.02238 -0.01622 -0.00515 -0.00038 0.00073 A3 -0.02847 0.00144 0.01000 0.00553 0.00047 A4 -0.02027 0.00976 0.00232 0.03183 -0.01563 A5 0.00352 0.00263 -0.00020 -0.03529 0.01157 A6 0.00994 -0.01717 -0.00156 0.00667 -0.00276 D1 0.00301 0.00194 -0.00107 0.00324 -0.00029 D2 -0.00739 0.00137 -0.00073 0.00952 -0.00037 D3 0.00895 0.00079 -0.00012 -0.00807 0.00009 D4 -0.00146 0.00021 0.00021 -0.00179 0.00002 A1 A2 A3 A4 A5 A1 0.16616 A2 -0.01118 0.16631 A3 0.02984 0.01061 0.14148 A4 -0.01684 0.00044 0.00544 0.17182 A5 0.00520 -0.00110 -0.01393 0.02928 0.14309 A6 0.00218 0.00703 -0.00005 -0.01477 0.01125 D1 0.00255 -0.00469 -0.00936 0.00440 -0.01022 D2 -0.01590 0.00311 0.00936 0.01389 -0.01138 D3 0.01167 -0.00492 -0.01028 -0.01702 0.00995 D4 -0.00677 0.00287 0.00843 -0.00752 0.00879 A6 D1 D2 D3 D4 A6 0.17017 D1 -0.00525 0.04419 D2 -0.00486 0.00048 0.03503 D3 0.00272 0.00162 -0.03234 0.03582 D4 0.00310 -0.03776 -0.00212 -0.00246 0.03751 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02062 0.05423 0.09879 0.13676 0.16518 Eigenvalues --- 0.19184 0.22678 0.30372 0.32894 0.91347 Eigenvalues --- 0.984221000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.32562434D-07 EMin= 2.06176470D-02 Quartic linear search produced a step of -0.02647. Iteration 1 RMS(Cart)= 0.00110760 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000531 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26655 -0.00008 0.00001 -0.00004 -0.00003 2.26652 R2 2.89459 0.00004 -0.00001 0.00024 0.00023 2.89482 R3 2.10216 0.00001 -0.00000 -0.00007 -0.00007 2.10209 R4 2.26636 0.00012 0.00001 0.00011 0.00012 2.26648 R5 2.10241 -0.00008 -0.00001 -0.00028 -0.00029 2.10212 A1 2.14652 -0.00008 -0.00006 -0.00089 -0.00095 2.14557 A2 2.13088 0.00003 0.00000 -0.00001 0.00000 2.13088 A3 2.00505 0.00010 0.00008 0.00091 0.00100 2.00604 A4 2.14587 0.00004 -0.00005 -0.00020 -0.00023 2.14563 A5 2.00567 -0.00000 0.00006 0.00022 0.00029 2.00596 A6 2.13091 0.00001 0.00000 -0.00002 -0.00001 2.13091 D1 -1.06814 0.00176 -0.00000 0.00000 -0.00000 -1.06814 D2 2.11384 0.00058 -0.00124 -0.00017 -0.00141 2.11243 D3 2.11398 0.00054 -0.00124 -0.00020 -0.00144 2.11253 D4 -0.98723 -0.00064 -0.00248 -0.00037 -0.00285 -0.99008 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001880 0.001800 NO RMS Displacement 0.001108 0.001200 YES Predicted change in Energy=-2.214999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.025776 -0.462222 1.589652 2 6 0 -0.002239 0.026968 1.200298 3 6 0 1.303452 -0.026920 1.999610 4 8 0 1.422264 0.462218 3.088242 5 1 0 0.075793 0.522319 0.207363 6 1 0 2.152203 -0.522363 1.478476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199389 0.000000 3 C 2.404757 1.531871 0.000000 4 O 3.015503 2.404783 1.199372 0.000000 5 H 2.023240 1.112377 2.240750 3.180576 0.000000 6 H 3.180492 2.240706 1.112394 2.023254 2.649258 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 30.2540201 5.5942204 4.9711267 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7373739944 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.46D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= 0.000414 -0.000481 -0.000238 Rot= 1.000000 0.000037 0.000007 -0.000122 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890460756 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000273501 0.001015043 0.000521363 2 6 0.000242588 -0.001877834 -0.000532626 3 6 0.000369851 0.001862179 -0.000487982 4 8 -0.000339816 -0.001004434 0.000498473 5 1 0.000001665 0.000002114 -0.000002611 6 1 -0.000000787 0.000002931 0.000003384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877834 RMS 0.000762351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001672604 RMS 0.000498764 Search for a local minimum. Step number 3 out of a maximum of 25 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.15D-07 DEPred=-2.21D-07 R= 9.70D-01 Trust test= 9.70D-01 RLast= 3.79D-03 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94607 R2 0.03875 0.21710 R3 0.02711 0.00759 0.31457 R4 -0.03219 0.05295 0.01334 0.92650 R5 0.01086 0.00494 -0.01068 0.02940 0.31484 A1 0.02588 0.00718 -0.01307 -0.00352 -0.00250 A2 0.02233 -0.01605 -0.00522 -0.00006 0.00043 A3 -0.02669 0.00139 0.00934 0.00449 0.00061 A4 -0.01924 0.00944 0.00210 0.03074 -0.01505 A5 0.00369 0.00235 -0.00011 -0.03585 0.01205 A6 0.00959 -0.01700 -0.00151 0.00714 -0.00305 D1 0.00616 0.00103 -0.00177 0.00000 0.00139 D2 -0.00614 0.00088 -0.00094 0.00802 0.00051 D3 0.00849 0.00089 -0.00000 -0.00765 -0.00010 D4 -0.00382 0.00074 0.00083 0.00037 -0.00097 A1 A2 A3 A4 A5 A1 0.16796 A2 -0.01189 0.16647 A3 0.02794 0.01128 0.14345 A4 -0.01667 0.00054 0.00536 0.17161 A5 0.00620 -0.00131 -0.01488 0.02913 0.14337 A6 0.00189 0.00705 0.00021 -0.01467 0.01123 D1 0.00284 -0.00434 -0.00939 0.00381 -0.01077 D2 -0.01524 0.00312 0.00883 0.01359 -0.01143 D3 0.01177 -0.00501 -0.01041 -0.01694 0.01008 D4 -0.00631 0.00246 0.00781 -0.00716 0.00942 A6 D1 D2 D3 D4 A6 0.17014 D1 -0.00493 0.04250 D2 -0.00476 -0.00045 0.03467 D3 0.00267 0.00181 -0.03221 0.03581 D4 0.00284 -0.03681 -0.00142 -0.00253 0.03719 ITU= 0 1 0 Eigenvalues --- 0.02096 0.05452 0.09945 0.13854 0.16576 Eigenvalues --- 0.19256 0.22637 0.30357 0.32710 0.91325 Eigenvalues --- 0.974321000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.72459099D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98737 0.01263 Iteration 1 RMS(Cart)= 0.00003553 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26652 -0.00001 0.00000 -0.00002 -0.00001 2.26650 R2 2.89482 0.00000 -0.00000 0.00001 0.00001 2.89482 R3 2.10209 0.00000 0.00000 0.00001 0.00002 2.10210 R4 2.26648 0.00001 -0.00000 0.00001 0.00001 2.26649 R5 2.10212 -0.00000 0.00000 -0.00002 -0.00001 2.10211 A1 2.14557 0.00002 0.00001 0.00004 0.00006 2.14563 A2 2.13088 0.00001 -0.00000 -0.00000 -0.00000 2.13088 A3 2.00604 0.00001 -0.00001 -0.00004 -0.00005 2.00599 A4 2.14563 0.00001 0.00000 -0.00001 -0.00001 2.14562 A5 2.00596 0.00002 -0.00000 0.00003 0.00002 2.00598 A6 2.13091 0.00001 0.00000 -0.00002 -0.00002 2.13089 D1 -1.06814 0.00167 0.00000 0.00000 0.00000 -1.06814 D2 2.11243 0.00056 0.00002 0.00004 0.00006 2.11249 D3 2.11253 0.00056 0.00002 -0.00005 -0.00003 2.11250 D4 -0.99008 -0.00056 0.00004 -0.00002 0.00002 -0.99006 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-7.251702D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1994 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5319 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1124 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1994 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1124 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.9322 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.0906 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.9378 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.9358 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.9331 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.092 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -61.2 -DE/DX = 0.0017 ! ! D2 D(1,2,3,6) 121.0334 -DE/DX = 0.0006 ! ! D3 D(5,2,3,4) 121.0393 -DE/DX = 0.0006 ! ! D4 D(5,2,3,6) -56.7273 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01058905 RMS(Int)= 0.00811370 Iteration 2 RMS(Cart)= 0.00012999 RMS(Int)= 0.00811273 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811273 Iteration 1 RMS(Cart)= 0.00263632 RMS(Int)= 0.00202810 Iteration 2 RMS(Cart)= 0.00065874 RMS(Int)= 0.00220999 Iteration 3 RMS(Cart)= 0.00016466 RMS(Int)= 0.00230610 Iteration 4 RMS(Cart)= 0.00004116 RMS(Int)= 0.00233274 Iteration 5 RMS(Cart)= 0.00001029 RMS(Int)= 0.00233955 Iteration 6 RMS(Cart)= 0.00000257 RMS(Int)= 0.00234127 Iteration 7 RMS(Cart)= 0.00000064 RMS(Int)= 0.00234170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.025564 -0.450364 1.599924 2 6 0 0.001137 0.018560 1.194295 3 6 0 1.307271 -0.018556 1.993849 4 8 0 1.412999 0.450382 3.092690 5 1 0 0.071899 0.518178 0.202943 6 1 0 2.157954 -0.518201 1.479941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199391 0.000000 3 C 2.404944 1.531878 0.000000 4 O 2.997713 2.404938 1.199388 0.000000 5 H 2.023376 1.112386 2.240886 3.186500 0.000000 6 H 3.186501 2.240885 1.112389 2.023381 2.656395 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 29.8357514 5.6464951 4.9851254 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7961333266 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.44D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001717 0.007698 0.002791 Rot= 0.999999 -0.000763 -0.000000 0.001262 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890472541 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000504989 -0.000363426 -0.000004162 2 6 -0.000883084 0.003409478 0.000559459 3 6 -0.000097696 -0.003412937 0.001036326 4 8 -0.000224714 0.000365911 -0.000446846 5 1 0.000196261 -0.001468696 -0.000667429 6 1 0.000504245 0.001469671 -0.000477348 ------------------------------------------------------------------- Cartesian Forces: Max 0.003412937 RMS 0.001322945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002514803 RMS 0.000835669 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94607 R2 0.03875 0.21710 R3 0.02711 0.00759 0.31457 R4 -0.03219 0.05295 0.01334 0.92650 R5 0.01086 0.00494 -0.01068 0.02940 0.31484 A1 0.02588 0.00718 -0.01307 -0.00352 -0.00250 A2 0.02233 -0.01605 -0.00522 -0.00006 0.00043 A3 -0.02669 0.00139 0.00934 0.00449 0.00061 A4 -0.01924 0.00944 0.00210 0.03074 -0.01505 A5 0.00369 0.00235 -0.00011 -0.03585 0.01205 A6 0.00959 -0.01700 -0.00151 0.00714 -0.00305 D1 0.00616 0.00103 -0.00177 0.00000 0.00139 D2 -0.00614 0.00088 -0.00094 0.00802 0.00051 D3 0.00849 0.00089 -0.00000 -0.00765 -0.00010 D4 -0.00382 0.00074 0.00083 0.00037 -0.00097 A1 A2 A3 A4 A5 A1 0.16796 A2 -0.01189 0.16647 A3 0.02794 0.01128 0.14345 A4 -0.01667 0.00054 0.00536 0.17161 A5 0.00620 -0.00131 -0.01488 0.02913 0.14337 A6 0.00189 0.00705 0.00021 -0.01467 0.01123 D1 0.00284 -0.00434 -0.00939 0.00381 -0.01077 D2 -0.01524 0.00312 0.00883 0.01359 -0.01143 D3 0.01177 -0.00501 -0.01041 -0.01694 0.01008 D4 -0.00631 0.00246 0.00781 -0.00716 0.00942 A6 D1 D2 D3 D4 A6 0.17014 D1 -0.00493 0.04250 D2 -0.00476 -0.00045 0.03467 D3 0.00267 0.00181 -0.03221 0.03581 D4 0.00284 -0.03681 -0.00142 -0.00253 0.03719 ITU= 0 Eigenvalues --- 0.02096 0.05448 0.09945 0.13842 0.16576 Eigenvalues --- 0.19267 0.22637 0.30357 0.32710 0.91325 Eigenvalues --- 0.974331000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.70313771D-04 EMin= 2.09566221D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02564744 RMS(Int)= 0.00059924 Iteration 2 RMS(Cart)= 0.00049610 RMS(Int)= 0.00018737 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018737 Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26652 -0.00029 0.00000 -0.00013 -0.00013 2.26639 R2 2.89483 0.00025 0.00000 0.00062 0.00062 2.89545 R3 2.10211 -0.00005 0.00000 -0.00018 -0.00018 2.10193 R4 2.26651 -0.00029 0.00000 -0.00055 -0.00055 2.26597 R5 2.10211 -0.00005 0.00000 0.00029 0.00029 2.10240 A1 2.14585 -0.00063 0.00000 0.00094 0.00064 2.14649 A2 2.13111 0.00012 0.00000 0.00024 -0.00006 2.13105 A3 2.00622 0.00051 0.00000 -0.00107 -0.00138 2.00484 A4 2.14585 -0.00063 0.00000 0.00201 0.00172 2.14757 A5 2.00622 0.00051 0.00000 -0.00236 -0.00264 2.00357 A6 2.13112 0.00012 0.00000 0.00046 0.00018 2.13129 D1 -1.00531 -0.00139 0.00000 0.00000 0.00000 -1.00531 D2 2.13343 0.00056 0.00000 0.04369 0.04369 2.17712 D3 2.13344 0.00056 0.00000 0.04524 0.04524 2.17868 D4 -1.01100 0.00251 0.00000 0.08893 0.08892 -0.92208 Item Value Threshold Converged? Maximum Force 0.002050 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.051273 0.001800 NO RMS Displacement 0.025645 0.001200 NO Predicted change in Energy=-1.367821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.033621 -0.435561 1.602664 2 6 0 -0.002585 0.026680 1.200582 3 6 0 1.303234 -0.025953 2.000408 4 8 0 1.414547 0.435210 3.101667 5 1 0 0.084064 0.491045 0.193580 6 1 0 2.160058 -0.491422 1.464741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199322 0.000000 3 C 2.405591 1.532205 0.000000 4 O 2.999797 2.406093 1.199097 0.000000 5 H 2.023200 1.112293 2.240154 3.198480 0.000000 6 H 3.197144 2.239471 1.112541 2.023354 2.625041 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 29.8847553 5.6450747 4.9732424 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7784610469 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.42D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.005200 0.023161 0.009259 Rot= 0.999991 -0.002339 0.000004 0.003554 Ang= -0.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890607143 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000171392 0.001199855 0.000480426 2 6 0.000052388 -0.002181316 -0.000444665 3 6 0.000497310 0.001977260 -0.000687981 4 8 -0.000371882 -0.001064234 0.000602370 5 1 0.000003705 0.000036436 -0.000023432 6 1 -0.000010130 0.000031999 0.000073280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181316 RMS 0.000847571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001835514 RMS 0.000551326 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 85 out of 101 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= -1.35D-04 DEPred=-1.37D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 7.0933D-01 3.2692D-01 Trust test= 9.84D-01 RLast= 1.09D-01 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94581 R2 0.03893 0.21699 R3 0.02710 0.00758 0.31459 R4 -0.03231 0.05295 0.01342 0.92677 R5 0.01080 0.00499 -0.01069 0.02934 0.31483 A1 0.02549 0.00734 -0.01297 -0.00324 -0.00263 A2 0.02237 -0.01605 -0.00525 -0.00014 0.00045 A3 -0.02643 0.00130 0.00926 0.00425 0.00071 A4 -0.01965 0.00964 0.00216 0.03088 -0.01518 A5 0.00406 0.00214 -0.00014 -0.03586 0.01215 A6 0.00966 -0.01704 -0.00153 0.00709 -0.00303 D1 0.00428 0.00178 -0.00131 0.00129 0.00074 D2 -0.00615 0.00088 -0.00093 0.00807 0.00050 D3 0.00845 0.00091 -0.00000 -0.00766 -0.00011 D4 -0.00198 0.00001 0.00037 -0.00087 -0.00035 A1 A2 A3 A4 A5 A1 0.16803 A2 -0.01197 0.16649 A3 0.02782 0.01136 0.14360 A4 -0.01683 0.00050 0.00541 0.17129 A5 0.00650 -0.00131 -0.01505 0.02953 0.14294 A6 0.00189 0.00707 0.00022 -0.01463 0.01117 D1 0.00309 -0.00473 -0.00993 0.00300 -0.00932 D2 -0.01518 0.00311 0.00877 0.01362 -0.01145 D3 0.01173 -0.00500 -0.01038 -0.01699 0.01012 D4 -0.00654 0.00283 0.00832 -0.00637 0.00800 A6 D1 D2 D3 D4 A6 0.17014 D1 -0.00493 0.04330 D2 -0.00477 -0.00017 0.03468 D3 0.00268 0.00159 -0.03221 0.03581 D4 0.00284 -0.03755 -0.00169 -0.00232 0.03787 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02159 0.05449 0.09874 0.13858 0.16563 Eigenvalues --- 0.19255 0.22639 0.30357 0.32711 0.91321 Eigenvalues --- 0.974371000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.34061682D-07 EMin= 2.15877935D-02 Quartic linear search produced a step of -0.00881. Iteration 1 RMS(Cart)= 0.00072992 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000158 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26639 -0.00015 0.00000 -0.00019 -0.00019 2.26620 R2 2.89545 0.00006 -0.00001 0.00029 0.00028 2.89573 R3 2.10193 0.00004 0.00000 0.00013 0.00013 2.10206 R4 2.26597 0.00011 0.00000 0.00016 0.00017 2.26613 R5 2.10240 -0.00006 -0.00000 -0.00028 -0.00028 2.10212 A1 2.14649 0.00006 -0.00001 0.00023 0.00022 2.14671 A2 2.13105 0.00000 0.00000 -0.00001 -0.00001 2.13104 A3 2.00484 -0.00001 0.00001 -0.00018 -0.00017 2.00467 A4 2.14757 -0.00007 -0.00002 -0.00095 -0.00096 2.14661 A5 2.00357 0.00012 0.00002 0.00111 0.00114 2.00471 A6 2.13129 -0.00000 -0.00000 -0.00019 -0.00019 2.13111 D1 -1.00531 0.00184 -0.00000 0.00000 -0.00000 -1.00531 D2 2.17712 0.00063 -0.00039 0.00062 0.00024 2.17735 D3 2.17868 0.00058 -0.00040 -0.00083 -0.00123 2.17744 D4 -0.92208 -0.00063 -0.00078 -0.00021 -0.00100 -0.92308 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.001316 0.001800 YES RMS Displacement 0.000730 0.001200 YES Predicted change in Energy=-1.771790D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1993 -DE/DX = -0.0002 ! ! R2 R(2,3) 1.5322 -DE/DX = 0.0001 ! ! R3 R(2,5) 1.1123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1991 -DE/DX = 0.0001 ! ! R5 R(3,6) 1.1125 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 122.9847 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 122.1 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.8691 -DE/DX = 0.0 ! ! A4 A(2,3,4) 123.0466 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 114.7963 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 122.1142 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -57.6 -DE/DX = 0.0018 ! ! D2 D(1,2,3,6) 124.7397 -DE/DX = 0.0006 ! ! D3 D(5,2,3,4) 124.829 -DE/DX = 0.0006 ! ! D4 D(5,2,3,6) -52.8313 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01044041 RMS(Int)= 0.00811382 Iteration 2 RMS(Cart)= 0.00012967 RMS(Int)= 0.00811288 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811288 Iteration 1 RMS(Cart)= 0.00259893 RMS(Int)= 0.00202824 Iteration 2 RMS(Cart)= 0.00064937 RMS(Int)= 0.00221014 Iteration 3 RMS(Cart)= 0.00016232 RMS(Int)= 0.00230625 Iteration 4 RMS(Cart)= 0.00004058 RMS(Int)= 0.00233290 Iteration 5 RMS(Cart)= 0.00001014 RMS(Int)= 0.00233971 Iteration 6 RMS(Cart)= 0.00000254 RMS(Int)= 0.00234143 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00234185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.033375 -0.423611 1.612531 2 6 0 0.000509 0.017721 1.194842 3 6 0 1.307105 -0.017698 1.994640 4 8 0 1.405283 0.423634 3.105342 5 1 0 0.079862 0.487232 0.189548 6 1 0 2.166312 -0.487277 1.466738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199231 0.000000 3 C 2.405955 1.532359 0.000000 4 O 2.982174 2.405861 1.199197 0.000000 5 H 2.023318 1.112364 2.240410 3.203536 0.000000 6 H 3.203639 2.240457 1.112394 2.023351 2.633278 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 29.4883462 5.6971581 4.9873311 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8371085437 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.39D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001807 0.006885 0.002359 Rot= 0.999999 -0.000645 -0.000005 0.001326 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890630345 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000490652 -0.000277395 0.000028290 2 6 -0.000857252 0.003249434 0.000467197 3 6 -0.000047927 -0.003282291 0.000939625 4 8 -0.000227960 0.000298989 -0.000372558 5 1 0.000181608 -0.001487401 -0.000623500 6 1 0.000460879 0.001498664 -0.000439054 ------------------------------------------------------------------- Cartesian Forces: Max 0.003282291 RMS 0.001270488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002474184 RMS 0.000811944 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94581 R2 0.03893 0.21699 R3 0.02710 0.00758 0.31459 R4 -0.03231 0.05295 0.01342 0.92677 R5 0.01080 0.00499 -0.01069 0.02934 0.31483 A1 0.02549 0.00734 -0.01297 -0.00324 -0.00263 A2 0.02237 -0.01605 -0.00525 -0.00014 0.00045 A3 -0.02643 0.00130 0.00926 0.00425 0.00071 A4 -0.01965 0.00964 0.00216 0.03088 -0.01518 A5 0.00406 0.00214 -0.00014 -0.03586 0.01215 A6 0.00966 -0.01704 -0.00153 0.00709 -0.00303 D1 0.00428 0.00178 -0.00131 0.00129 0.00074 D2 -0.00615 0.00088 -0.00093 0.00807 0.00050 D3 0.00845 0.00091 -0.00000 -0.00766 -0.00011 D4 -0.00198 0.00001 0.00037 -0.00087 -0.00035 A1 A2 A3 A4 A5 A1 0.16803 A2 -0.01197 0.16649 A3 0.02782 0.01136 0.14360 A4 -0.01683 0.00050 0.00541 0.17129 A5 0.00650 -0.00131 -0.01505 0.02953 0.14294 A6 0.00189 0.00707 0.00022 -0.01463 0.01117 D1 0.00309 -0.00473 -0.00993 0.00300 -0.00932 D2 -0.01518 0.00311 0.00877 0.01362 -0.01145 D3 0.01173 -0.00500 -0.01038 -0.01699 0.01012 D4 -0.00654 0.00283 0.00832 -0.00637 0.00800 A6 D1 D2 D3 D4 A6 0.17014 D1 -0.00493 0.04330 D2 -0.00477 -0.00017 0.03468 D3 0.00268 0.00159 -0.03221 0.03581 D4 0.00284 -0.03755 -0.00169 -0.00232 0.03787 ITU= 0 Eigenvalues --- 0.02158 0.05444 0.09874 0.13846 0.16562 Eigenvalues --- 0.19266 0.22639 0.30357 0.32712 0.91321 Eigenvalues --- 0.974381000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.66201970D-04 EMin= 2.15847263D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02508215 RMS(Int)= 0.00057269 Iteration 2 RMS(Cart)= 0.00048024 RMS(Int)= 0.00018019 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018019 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26622 -0.00031 0.00000 -0.00035 -0.00035 2.26586 R2 2.89574 0.00026 0.00000 0.00094 0.00094 2.89668 R3 2.10206 -0.00005 0.00000 -0.00002 -0.00002 2.10204 R4 2.26615 -0.00025 0.00000 -0.00037 -0.00037 2.26578 R5 2.10212 -0.00007 0.00000 -0.00001 -0.00001 2.10211 A1 2.14696 -0.00061 0.00000 0.00130 0.00101 2.14797 A2 2.13129 0.00012 0.00000 0.00023 -0.00006 2.13124 A3 2.00493 0.00049 0.00000 -0.00150 -0.00178 2.00315 A4 2.14686 -0.00059 0.00000 0.00132 0.00103 2.14789 A5 2.00497 0.00048 0.00000 -0.00152 -0.00181 2.00316 A6 2.13136 0.00011 0.00000 0.00024 -0.00004 2.13132 D1 -0.94248 -0.00126 0.00000 0.00000 0.00000 -0.94248 D2 2.19830 0.00061 0.00000 0.04359 0.04359 2.24188 D3 2.19839 0.00060 0.00000 0.04366 0.04365 2.24204 D4 -0.94402 0.00247 0.00000 0.08725 0.08724 -0.85678 Item Value Threshold Converged? Maximum Force 0.002053 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.050515 0.001800 NO RMS Displacement 0.025075 0.001200 NO Predicted change in Energy=-1.346364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.041226 -0.408431 1.614925 2 6 0 -0.003102 0.025643 1.200697 3 6 0 1.303533 -0.025594 2.000527 4 8 0 1.406726 0.408442 3.113437 5 1 0 0.091218 0.460500 0.181222 6 1 0 2.168548 -0.460560 1.452834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199044 0.000000 3 C 2.406896 1.532856 0.000000 4 O 2.984173 2.406808 1.199001 0.000000 5 H 2.023110 1.112353 2.239614 3.214212 0.000000 6 H 3.214287 2.239650 1.112391 2.023151 2.603969 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 29.5335530 5.6954110 4.9759057 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8189074358 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.37D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.005004 0.022658 0.008374 Rot= 0.999991 -0.002253 0.000000 0.003671 Ang= -0.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890762070 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000227729 0.001199019 0.000561236 2 6 0.000197928 -0.002215591 -0.000610151 3 6 0.000432077 0.002175143 -0.000502662 4 8 -0.000374238 -0.001172554 0.000519077 5 1 -0.000020997 0.000022083 0.000003211 6 1 -0.000007040 -0.000008100 0.000029289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215591 RMS 0.000884486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001916142 RMS 0.000572499 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 86 out of 101 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= -1.32D-04 DEPred=-1.35D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 7.0933D-01 3.2068D-01 Trust test= 9.78D-01 RLast= 1.07D-01 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94570 R2 0.03903 0.21692 R3 0.02710 0.00758 0.31459 R4 -0.03233 0.05297 0.01343 0.92681 R5 0.01077 0.00502 -0.01069 0.02933 0.31482 A1 0.02528 0.00751 -0.01298 -0.00328 -0.00268 A2 0.02241 -0.01608 -0.00524 -0.00013 0.00046 A3 -0.02628 0.00118 0.00926 0.00427 0.00074 A4 -0.01983 0.00979 0.00216 0.03086 -0.01522 A5 0.00420 0.00203 -0.00014 -0.03584 0.01219 A6 0.00969 -0.01706 -0.00153 0.00709 -0.00302 D1 0.00363 0.00229 -0.00124 0.00150 0.00055 D2 -0.00618 0.00090 -0.00093 0.00806 0.00050 D3 0.00841 0.00095 -0.00001 -0.00768 -0.00012 D4 -0.00140 -0.00045 0.00030 -0.00113 -0.00017 A1 A2 A3 A4 A5 A1 0.16765 A2 -0.01190 0.16648 A3 0.02809 0.01131 0.14340 A4 -0.01715 0.00056 0.00564 0.17102 A5 0.00675 -0.00136 -0.01523 0.02974 0.14277 A6 0.00194 0.00706 0.00019 -0.01460 0.01114 D1 0.00197 -0.00450 -0.00917 0.00219 -0.00865 D2 -0.01523 0.00312 0.00881 0.01358 -0.01141 D3 0.01165 -0.00499 -0.01033 -0.01707 0.01018 D4 -0.00555 0.00263 0.00766 -0.00568 0.00742 A6 D1 D2 D3 D4 A6 0.17013 D1 -0.00482 0.04246 D2 -0.00476 -0.00039 0.03467 D3 0.00269 0.00123 -0.03221 0.03580 D4 0.00275 -0.03729 -0.00148 -0.00197 0.03816 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02245 0.05449 0.09770 0.13858 0.16527 Eigenvalues --- 0.19255 0.22639 0.30356 0.32712 0.91317 Eigenvalues --- 0.974351000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.85001722D-07 EMin= 2.24517373D-02 Quartic linear search produced a step of -0.01430. Iteration 1 RMS(Cart)= 0.00086823 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000251 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26586 -0.00004 0.00001 -0.00003 -0.00003 2.26584 R2 2.89668 0.00003 -0.00001 0.00022 0.00020 2.89688 R3 2.10204 0.00000 0.00000 -0.00004 -0.00004 2.10200 R4 2.26578 0.00003 0.00001 0.00005 0.00006 2.26584 R5 2.10211 -0.00002 0.00000 -0.00013 -0.00013 2.10199 A1 2.14797 -0.00006 -0.00001 -0.00071 -0.00072 2.14725 A2 2.13124 0.00004 0.00000 0.00006 0.00007 2.13130 A3 2.00315 0.00007 0.00003 0.00066 0.00069 2.00384 A4 2.14789 -0.00004 -0.00001 -0.00064 -0.00065 2.14724 A5 2.00316 0.00006 0.00003 0.00065 0.00068 2.00384 A6 2.13132 0.00002 0.00000 -0.00001 -0.00001 2.13131 D1 -0.94248 0.00192 -0.00000 0.00000 -0.00000 -0.94248 D2 2.24188 0.00063 -0.00062 -0.00012 -0.00075 2.24114 D3 2.24204 0.00062 -0.00062 -0.00030 -0.00093 2.24111 D4 -0.85678 -0.00067 -0.00125 -0.00043 -0.00168 -0.85846 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001427 0.001800 YES RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-1.204171D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.199 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5329 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1124 -DE/DX = 0.0 ! ! R4 R(3,4) 1.199 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1124 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.0696 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 122.1108 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.7722 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 123.0649 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.7726 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 122.1154 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -54.0 -DE/DX = 0.0019 ! ! D2 D(1,2,3,6) 128.4505 -DE/DX = 0.0006 ! ! D3 D(5,2,3,4) 128.4595 -DE/DX = 0.0006 ! ! D4 D(5,2,3,6) -49.09 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01029571 RMS(Int)= 0.00811389 Iteration 2 RMS(Cart)= 0.00012961 RMS(Int)= 0.00811299 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811299 Iteration 1 RMS(Cart)= 0.00256254 RMS(Int)= 0.00202828 Iteration 2 RMS(Cart)= 0.00064026 RMS(Int)= 0.00221019 Iteration 3 RMS(Cart)= 0.00016004 RMS(Int)= 0.00230630 Iteration 4 RMS(Cart)= 0.00004001 RMS(Int)= 0.00233295 Iteration 5 RMS(Cart)= 0.00001000 RMS(Int)= 0.00233976 Iteration 6 RMS(Cart)= 0.00000250 RMS(Int)= 0.00234148 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00234190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.040281 -0.396769 1.624519 2 6 0 0.000011 0.016762 1.195009 3 6 0 1.307147 -0.016772 1.995173 4 8 0 1.397793 0.396799 3.116977 5 1 0 0.086724 0.456595 0.177016 6 1 0 2.174303 -0.456615 1.454946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199039 0.000000 3 C 2.406699 1.532968 0.000000 4 O 2.966713 2.406695 1.199042 0.000000 5 H 2.023273 1.112332 2.240358 3.219604 0.000000 6 H 3.219609 2.240356 1.112325 2.023272 2.612478 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 29.1587666 5.7476552 4.9903718 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8794872685 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.34D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001398 0.007575 0.002320 Rot= 0.999999 -0.000751 -0.000000 0.001242 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890790123 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000432331 -0.000258643 0.000043008 2 6 -0.000796965 0.003205638 0.000403610 3 6 0.000000682 -0.003202202 0.000898912 4 8 -0.000235483 0.000256929 -0.000369193 5 1 0.000167042 -0.001514993 -0.000568007 6 1 0.000432393 0.001513270 -0.000408329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003205638 RMS 0.001245863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002458410 RMS 0.000799299 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94570 R2 0.03903 0.21692 R3 0.02710 0.00758 0.31459 R4 -0.03233 0.05297 0.01343 0.92681 R5 0.01077 0.00502 -0.01069 0.02933 0.31482 A1 0.02528 0.00751 -0.01298 -0.00328 -0.00268 A2 0.02241 -0.01608 -0.00524 -0.00013 0.00046 A3 -0.02628 0.00118 0.00926 0.00427 0.00074 A4 -0.01983 0.00979 0.00216 0.03086 -0.01522 A5 0.00420 0.00203 -0.00014 -0.03584 0.01219 A6 0.00969 -0.01706 -0.00153 0.00709 -0.00302 D1 0.00363 0.00229 -0.00124 0.00150 0.00055 D2 -0.00618 0.00090 -0.00093 0.00806 0.00050 D3 0.00841 0.00095 -0.00001 -0.00768 -0.00012 D4 -0.00140 -0.00045 0.00030 -0.00113 -0.00017 A1 A2 A3 A4 A5 A1 0.16765 A2 -0.01190 0.16648 A3 0.02809 0.01131 0.14340 A4 -0.01715 0.00056 0.00564 0.17102 A5 0.00675 -0.00136 -0.01523 0.02974 0.14277 A6 0.00194 0.00706 0.00019 -0.01460 0.01114 D1 0.00197 -0.00450 -0.00917 0.00219 -0.00865 D2 -0.01523 0.00312 0.00881 0.01358 -0.01141 D3 0.01165 -0.00499 -0.01033 -0.01707 0.01018 D4 -0.00555 0.00263 0.00766 -0.00568 0.00742 A6 D1 D2 D3 D4 A6 0.17013 D1 -0.00482 0.04246 D2 -0.00476 -0.00039 0.03467 D3 0.00269 0.00123 -0.03221 0.03580 D4 0.00275 -0.03729 -0.00148 -0.00197 0.03816 ITU= 0 Eigenvalues --- 0.02245 0.05444 0.09770 0.13846 0.16526 Eigenvalues --- 0.19266 0.22639 0.30356 0.32712 0.91317 Eigenvalues --- 0.974361000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.60517671D-04 EMin= 2.24482453D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02427306 RMS(Int)= 0.00053742 Iteration 2 RMS(Cart)= 0.00045727 RMS(Int)= 0.00017076 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00017076 Iteration 1 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26586 -0.00027 0.00000 -0.00036 -0.00036 2.26550 R2 2.89689 0.00026 0.00000 0.00117 0.00117 2.89806 R3 2.10200 -0.00007 0.00000 -0.00008 -0.00008 2.10192 R4 2.26586 -0.00027 0.00000 -0.00035 -0.00035 2.26551 R5 2.10199 -0.00006 0.00000 -0.00009 -0.00009 2.10190 A1 2.14751 -0.00056 0.00000 0.00085 0.00058 2.14809 A2 2.13157 0.00011 0.00000 0.00025 -0.00002 2.13155 A3 2.00411 0.00045 0.00000 -0.00110 -0.00137 2.00274 A4 2.14750 -0.00056 0.00000 0.00084 0.00057 2.14807 A5 2.00411 0.00045 0.00000 -0.00109 -0.00136 2.00275 A6 2.13157 0.00011 0.00000 0.00024 -0.00003 2.13154 D1 -0.87965 -0.00121 0.00000 0.00000 0.00000 -0.87965 D2 2.26208 0.00063 0.00000 0.04247 0.04246 2.30454 D3 2.26206 0.00063 0.00000 0.04246 0.04246 2.30451 D4 -0.87940 0.00246 0.00000 0.08493 0.08492 -0.79448 Item Value Threshold Converged? Maximum Force 0.002056 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.049427 0.001800 NO RMS Displacement 0.024259 0.001200 NO Predicted change in Energy=-1.316830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.047381 -0.381526 1.626818 2 6 0 -0.003279 0.024795 1.200206 3 6 0 1.304014 -0.024807 2.000464 4 8 0 1.398974 0.381557 3.124345 5 1 0 0.096884 0.430440 0.169381 6 1 0 2.176484 -0.430459 1.442427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198850 0.000000 3 C 2.407470 1.533586 0.000000 4 O 2.968086 2.407469 1.198857 0.000000 5 H 2.023056 1.112287 2.239928 3.229496 0.000000 6 H 3.229504 2.239932 1.112279 2.023053 2.585833 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 29.1905551 5.7472125 4.9805289 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8642742745 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.33D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.004551 0.022643 0.007617 Rot= 0.999991 -0.002250 -0.000000 0.003676 Ang= -0.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890919383 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000244174 0.001196515 0.000531487 2 6 0.000213627 -0.002213143 -0.000573023 3 6 0.000411730 0.002218297 -0.000439109 4 8 -0.000363770 -0.001199883 0.000450657 5 1 -0.000020290 0.000011350 0.000009542 6 1 0.000002876 -0.000013136 0.000020445 ------------------------------------------------------------------- Cartesian Forces: Max 0.002218297 RMS 0.000885227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001903540 RMS 0.000568496 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 87 out of 101 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= -1.29D-04 DEPred=-1.32D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 7.0933D-01 3.1210D-01 Trust test= 9.82D-01 RLast= 1.04D-01 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94568 R2 0.03907 0.21686 R3 0.02709 0.00759 0.31459 R4 -0.03236 0.05302 0.01342 0.92678 R5 0.01077 0.00503 -0.01069 0.02933 0.31482 A1 0.02519 0.00764 -0.01300 -0.00339 -0.00270 A2 0.02242 -0.01611 -0.00524 -0.00011 0.00046 A3 -0.02621 0.00108 0.00928 0.00435 0.00076 A4 -0.01992 0.00993 0.00214 0.03075 -0.01524 A5 0.00428 0.00192 -0.00012 -0.03576 0.01220 A6 0.00971 -0.01708 -0.00152 0.00711 -0.00302 D1 0.00348 0.00272 -0.00131 0.00127 0.00053 D2 -0.00620 0.00092 -0.00094 0.00804 0.00049 D3 0.00839 0.00096 -0.00001 -0.00770 -0.00012 D4 -0.00128 -0.00084 0.00036 -0.00094 -0.00016 A1 A2 A3 A4 A5 A1 0.16735 A2 -0.01185 0.16647 A3 0.02832 0.01127 0.14323 A4 -0.01745 0.00061 0.00587 0.17073 A5 0.00698 -0.00140 -0.01540 0.02997 0.14260 A6 0.00199 0.00705 0.00015 -0.01454 0.01110 D1 0.00107 -0.00432 -0.00849 0.00130 -0.00798 D2 -0.01527 0.00312 0.00885 0.01353 -0.01138 D3 0.01161 -0.00498 -0.01030 -0.01711 0.01021 D4 -0.00474 0.00246 0.00704 -0.00488 0.00681 A6 D1 D2 D3 D4 A6 0.17012 D1 -0.00464 0.04183 D2 -0.00476 -0.00063 0.03467 D3 0.00270 0.00100 -0.03221 0.03580 D4 0.00258 -0.03712 -0.00124 -0.00174 0.03847 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02324 0.05449 0.09673 0.13858 0.16496 Eigenvalues --- 0.19255 0.22638 0.30356 0.32712 0.91310 Eigenvalues --- 0.974351000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.59874429D-07 EMin= 2.32383974D-02 Quartic linear search produced a step of -0.01117. Iteration 1 RMS(Cart)= 0.00076859 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000187 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26550 -0.00000 0.00000 0.00001 0.00001 2.26551 R2 2.89806 0.00003 -0.00001 0.00019 0.00017 2.89823 R3 2.10192 -0.00001 0.00000 -0.00007 -0.00007 2.10185 R4 2.26551 -0.00001 0.00000 0.00002 0.00002 2.26553 R5 2.10190 -0.00000 0.00000 -0.00008 -0.00008 2.10182 A1 2.14809 -0.00005 -0.00001 -0.00063 -0.00064 2.14745 A2 2.13155 0.00003 0.00000 0.00003 0.00003 2.13158 A3 2.00274 0.00007 0.00002 0.00061 0.00063 2.00337 A4 2.14807 -0.00005 -0.00001 -0.00064 -0.00064 2.14743 A5 2.00275 0.00006 0.00002 0.00063 0.00064 2.00340 A6 2.13154 0.00003 0.00000 0.00002 0.00002 2.13156 D1 -0.87965 0.00190 -0.00000 0.00000 -0.00000 -0.87965 D2 2.30454 0.00062 -0.00047 -0.00017 -0.00064 2.30390 D3 2.30451 0.00062 -0.00047 -0.00022 -0.00069 2.30382 D4 -0.79448 -0.00066 -0.00095 -0.00038 -0.00133 -0.79582 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001274 0.001800 YES RMS Displacement 0.000769 0.001200 YES Predicted change in Energy=-9.619468D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1989 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5336 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1989 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1123 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.0763 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.1286 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.7485 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 123.0756 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.7493 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 122.1284 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -50.4 -DE/DX = 0.0019 ! ! D2 D(1,2,3,6) 132.0405 -DE/DX = 0.0006 ! ! D3 D(5,2,3,4) 132.0389 -DE/DX = 0.0006 ! ! D4 D(5,2,3,6) -45.5206 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01015551 RMS(Int)= 0.00811386 Iteration 2 RMS(Cart)= 0.00012975 RMS(Int)= 0.00811298 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811298 Iteration 1 RMS(Cart)= 0.00252737 RMS(Int)= 0.00202827 Iteration 2 RMS(Cart)= 0.00063145 RMS(Int)= 0.00221018 Iteration 3 RMS(Cart)= 0.00015784 RMS(Int)= 0.00230629 Iteration 4 RMS(Cart)= 0.00003946 RMS(Int)= 0.00233294 Iteration 5 RMS(Cart)= 0.00000986 RMS(Int)= 0.00233975 Iteration 6 RMS(Cart)= 0.00000247 RMS(Int)= 0.00234147 Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00234189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.046430 -0.369827 1.635856 2 6 0 -0.000383 0.015714 1.194922 3 6 0 1.307401 -0.015744 1.995478 4 8 0 1.390492 0.369866 3.127603 5 1 0 0.092605 0.426169 0.165368 6 1 0 2.182012 -0.426179 1.444415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198865 0.000000 3 C 2.407327 1.533682 0.000000 4 O 2.951448 2.407325 1.198877 0.000000 5 H 2.023202 1.112251 2.240607 3.234582 0.000000 6 H 3.234604 2.240617 1.112238 2.023194 2.593854 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 28.8480002 5.7976499 4.9940818 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.9227469653 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.29D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001332 0.007824 0.002193 Rot= 0.999999 -0.000777 -0.000000 0.001275 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.890946979 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000403829 -0.000269690 0.000035440 2 6 -0.000762762 0.003216867 0.000358728 3 6 0.000026586 -0.003205995 0.000861537 4 8 -0.000218055 0.000262863 -0.000358570 5 1 0.000152390 -0.001535316 -0.000521031 6 1 0.000398012 0.001531271 -0.000376105 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216867 RMS 0.001244073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002463664 RMS 0.000794751 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94568 R2 0.03907 0.21686 R3 0.02709 0.00759 0.31459 R4 -0.03236 0.05302 0.01342 0.92678 R5 0.01077 0.00503 -0.01069 0.02933 0.31482 A1 0.02519 0.00764 -0.01300 -0.00339 -0.00270 A2 0.02242 -0.01611 -0.00524 -0.00011 0.00046 A3 -0.02621 0.00108 0.00928 0.00435 0.00076 A4 -0.01992 0.00993 0.00214 0.03075 -0.01524 A5 0.00428 0.00192 -0.00012 -0.03576 0.01220 A6 0.00971 -0.01708 -0.00152 0.00711 -0.00302 D1 0.00348 0.00272 -0.00131 0.00127 0.00053 D2 -0.00620 0.00092 -0.00094 0.00804 0.00049 D3 0.00839 0.00096 -0.00001 -0.00770 -0.00012 D4 -0.00128 -0.00084 0.00036 -0.00094 -0.00016 A1 A2 A3 A4 A5 A1 0.16735 A2 -0.01185 0.16647 A3 0.02832 0.01127 0.14323 A4 -0.01745 0.00061 0.00587 0.17073 A5 0.00698 -0.00140 -0.01540 0.02997 0.14260 A6 0.00199 0.00705 0.00015 -0.01454 0.01110 D1 0.00107 -0.00432 -0.00849 0.00130 -0.00798 D2 -0.01527 0.00312 0.00885 0.01353 -0.01138 D3 0.01161 -0.00498 -0.01030 -0.01711 0.01021 D4 -0.00474 0.00246 0.00704 -0.00488 0.00681 A6 D1 D2 D3 D4 A6 0.17012 D1 -0.00464 0.04183 D2 -0.00476 -0.00063 0.03467 D3 0.00270 0.00100 -0.03221 0.03580 D4 0.00258 -0.03712 -0.00124 -0.00174 0.03847 ITU= 0 Eigenvalues --- 0.02324 0.05443 0.09673 0.13846 0.16495 Eigenvalues --- 0.19266 0.22639 0.30356 0.32712 0.91310 Eigenvalues --- 0.974361000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.55814363D-04 EMin= 2.32352102D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02360642 RMS(Int)= 0.00050929 Iteration 2 RMS(Cart)= 0.00043999 RMS(Int)= 0.00016325 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016325 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26553 -0.00025 0.00000 -0.00034 -0.00034 2.26518 R2 2.89824 0.00027 0.00000 0.00137 0.00137 2.89961 R3 2.10185 -0.00007 0.00000 -0.00015 -0.00015 2.10170 R4 2.26555 -0.00027 0.00000 -0.00035 -0.00035 2.26520 R5 2.10182 -0.00007 0.00000 -0.00014 -0.00014 2.10169 A1 2.14771 -0.00052 0.00000 0.00050 0.00024 2.14795 A2 2.13184 0.00010 0.00000 0.00026 -0.00000 2.13184 A3 2.00364 0.00042 0.00000 -0.00075 -0.00101 2.00263 A4 2.14769 -0.00052 0.00000 0.00051 0.00025 2.14794 A5 2.00367 0.00042 0.00000 -0.00077 -0.00103 2.00264 A6 2.13183 0.00010 0.00000 0.00026 -0.00000 2.13183 D1 -0.81682 -0.00122 0.00000 0.00000 0.00000 -0.81681 D2 2.32484 0.00062 0.00000 0.04149 0.04149 2.36634 D3 2.32477 0.00063 0.00000 0.04153 0.04153 2.36629 D4 -0.81676 0.00246 0.00000 0.08302 0.08301 -0.73374 Item Value Threshold Converged? Maximum Force 0.002059 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.048551 0.001800 NO RMS Displacement 0.023588 0.001200 NO Predicted change in Energy=-1.292446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.052857 -0.354519 1.638034 2 6 0 -0.003386 0.023861 1.199533 3 6 0 1.304658 -0.023877 2.000253 4 8 0 1.391479 0.354552 3.134325 5 1 0 0.101680 0.400477 0.158356 6 1 0 2.184122 -0.400494 1.433142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198684 0.000000 3 C 2.407987 1.534409 0.000000 4 O 2.952363 2.407992 1.198693 0.000000 5 H 2.022974 1.112174 2.240495 3.243776 0.000000 6 H 3.243783 2.240500 1.112166 2.022968 2.569669 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 28.8700252 5.7980700 4.9854544 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.9094543594 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.28D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.004124 0.022724 0.006931 Rot= 0.999991 -0.002259 0.000000 0.003685 Ang= -0.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891074181 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000219960 0.001174083 0.000481139 2 6 0.000191461 -0.002169893 -0.000517509 3 6 0.000374861 0.002176912 -0.000391892 4 8 -0.000331572 -0.001178791 0.000402908 5 1 -0.000018315 0.000008392 0.000007753 6 1 0.000003526 -0.000010702 0.000017600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002176912 RMS 0.000861750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001839655 RMS 0.000549337 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 88 out of 101 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= -1.27D-04 DEPred=-1.29D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 7.0933D-01 3.0508D-01 Trust test= 9.84D-01 RLast= 1.02D-01 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94566 R2 0.03911 0.21680 R3 0.02708 0.00761 0.31459 R4 -0.03239 0.05307 0.01341 0.92674 R5 0.01077 0.00503 -0.01070 0.02932 0.31482 A1 0.02511 0.00777 -0.01303 -0.00349 -0.00272 A2 0.02244 -0.01613 -0.00523 -0.00009 0.00046 A3 -0.02614 0.00098 0.00930 0.00443 0.00077 A4 -0.02000 0.01005 0.00211 0.03065 -0.01526 A5 0.00434 0.00183 -0.00010 -0.03569 0.01222 A6 0.00972 -0.01711 -0.00152 0.00713 -0.00301 D1 0.00335 0.00309 -0.00137 0.00103 0.00051 D2 -0.00622 0.00093 -0.00094 0.00802 0.00049 D3 0.00838 0.00098 -0.00002 -0.00772 -0.00013 D4 -0.00119 -0.00118 0.00041 -0.00073 -0.00015 A1 A2 A3 A4 A5 A1 0.16710 A2 -0.01180 0.16646 A3 0.02851 0.01123 0.14308 A4 -0.01770 0.00066 0.00606 0.17047 A5 0.00717 -0.00143 -0.01555 0.03016 0.14245 A6 0.00204 0.00704 0.00011 -0.01449 0.01107 D1 0.00027 -0.00415 -0.00786 0.00048 -0.00736 D2 -0.01531 0.00313 0.00887 0.01350 -0.01135 D3 0.01158 -0.00498 -0.01028 -0.01714 0.01023 D4 -0.00400 0.00230 0.00645 -0.00412 0.00624 A6 D1 D2 D3 D4 A6 0.17011 D1 -0.00446 0.04132 D2 -0.00475 -0.00084 0.03467 D3 0.00270 0.00082 -0.03221 0.03580 D4 0.00241 -0.03701 -0.00103 -0.00156 0.03876 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02394 0.05448 0.09587 0.13858 0.16469 Eigenvalues --- 0.19255 0.22638 0.30356 0.32712 0.91304 Eigenvalues --- 0.974351000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32849108D-07 EMin= 2.39433918D-02 Quartic linear search produced a step of -0.00857. Iteration 1 RMS(Cart)= 0.00066913 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000137 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26518 -0.00000 0.00000 0.00001 0.00001 2.26519 R2 2.89961 0.00002 -0.00001 0.00016 0.00015 2.89976 R3 2.10170 -0.00001 0.00000 -0.00006 -0.00006 2.10164 R4 2.26520 -0.00002 0.00000 0.00001 0.00001 2.26522 R5 2.10169 -0.00000 0.00000 -0.00007 -0.00007 2.10162 A1 2.14795 -0.00004 -0.00000 -0.00057 -0.00057 2.14737 A2 2.13184 0.00003 0.00000 0.00002 0.00002 2.13186 A3 2.00263 0.00006 0.00001 0.00056 0.00057 2.00320 A4 2.14794 -0.00004 -0.00000 -0.00059 -0.00059 2.14736 A5 2.00264 0.00006 0.00001 0.00057 0.00058 2.00322 A6 2.13183 0.00003 0.00000 0.00002 0.00002 2.13185 D1 -0.81681 0.00184 -0.00000 0.00000 -0.00000 -0.81681 D2 2.36634 0.00060 -0.00036 -0.00015 -0.00050 2.36583 D3 2.36629 0.00061 -0.00036 -0.00018 -0.00053 2.36576 D4 -0.73374 -0.00063 -0.00071 -0.00033 -0.00104 -0.73478 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001120 0.001800 YES RMS Displacement 0.000669 0.001200 YES Predicted change in Energy=-7.546383D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1987 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5344 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1122 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1987 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1122 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.0682 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.1453 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.742 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 123.0679 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.7429 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 122.1447 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -46.8 -DE/DX = 0.0018 ! ! D2 D(1,2,3,6) 135.581 -DE/DX = 0.0006 ! ! D3 D(5,2,3,4) 135.5785 -DE/DX = 0.0006 ! ! D4 D(5,2,3,6) -42.0405 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01001959 RMS(Int)= 0.00811374 Iteration 2 RMS(Cart)= 0.00013007 RMS(Int)= 0.00811289 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811289 Iteration 1 RMS(Cart)= 0.00249338 RMS(Int)= 0.00202822 Iteration 2 RMS(Cart)= 0.00062295 RMS(Int)= 0.00221013 Iteration 3 RMS(Cart)= 0.00015571 RMS(Int)= 0.00230624 Iteration 4 RMS(Cart)= 0.00003893 RMS(Int)= 0.00233288 Iteration 5 RMS(Cart)= 0.00000973 RMS(Int)= 0.00233970 Iteration 6 RMS(Cart)= 0.00000243 RMS(Int)= 0.00234141 Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00234184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.051902 -0.342786 1.646497 2 6 0 -0.000712 0.014567 1.194637 3 6 0 1.307803 -0.014595 1.995642 4 8 0 1.383504 0.342826 3.137318 5 1 0 0.097642 0.395866 0.154544 6 1 0 2.189359 -0.395877 1.435005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198699 0.000000 3 C 2.407866 1.534494 0.000000 4 O 2.936633 2.407866 1.198710 0.000000 5 H 2.023113 1.112141 2.241118 3.248569 0.000000 6 H 3.248588 2.241128 1.112129 2.023105 2.577153 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 28.5588681 5.8463549 4.9980371 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.9653782278 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.24D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001252 0.008038 0.002064 Rot= 0.999999 -0.000798 0.000000 0.001308 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891096925 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000385240 -0.000310945 0.000012378 2 6 -0.000740060 0.003284096 0.000332066 3 6 0.000040097 -0.003274226 0.000828661 4 8 -0.000188923 0.000304680 -0.000352040 5 1 0.000138731 -0.001552344 -0.000477239 6 1 0.000364915 0.001548739 -0.000343826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003284096 RMS 0.001261757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002486312 RMS 0.000797378 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94566 R2 0.03911 0.21680 R3 0.02708 0.00761 0.31459 R4 -0.03239 0.05307 0.01341 0.92674 R5 0.01077 0.00503 -0.01070 0.02932 0.31482 A1 0.02511 0.00777 -0.01303 -0.00349 -0.00272 A2 0.02244 -0.01613 -0.00523 -0.00009 0.00046 A3 -0.02614 0.00098 0.00930 0.00443 0.00077 A4 -0.02000 0.01005 0.00211 0.03065 -0.01526 A5 0.00434 0.00183 -0.00010 -0.03569 0.01222 A6 0.00972 -0.01711 -0.00152 0.00713 -0.00301 D1 0.00335 0.00309 -0.00137 0.00103 0.00051 D2 -0.00622 0.00093 -0.00094 0.00802 0.00049 D3 0.00838 0.00098 -0.00002 -0.00772 -0.00013 D4 -0.00119 -0.00118 0.00041 -0.00073 -0.00015 A1 A2 A3 A4 A5 A1 0.16710 A2 -0.01180 0.16646 A3 0.02851 0.01123 0.14308 A4 -0.01770 0.00066 0.00606 0.17047 A5 0.00717 -0.00143 -0.01555 0.03016 0.14245 A6 0.00204 0.00704 0.00011 -0.01449 0.01107 D1 0.00027 -0.00415 -0.00786 0.00048 -0.00736 D2 -0.01531 0.00313 0.00887 0.01350 -0.01135 D3 0.01158 -0.00498 -0.01028 -0.01714 0.01023 D4 -0.00400 0.00230 0.00645 -0.00412 0.00624 A6 D1 D2 D3 D4 A6 0.17011 D1 -0.00446 0.04132 D2 -0.00475 -0.00084 0.03467 D3 0.00270 0.00082 -0.03221 0.03580 D4 0.00241 -0.03701 -0.00103 -0.00156 0.03876 ITU= 0 Eigenvalues --- 0.02394 0.05443 0.09587 0.13845 0.16468 Eigenvalues --- 0.19266 0.22639 0.30356 0.32712 0.91304 Eigenvalues --- 0.974361000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.51925080D-04 EMin= 2.39410187D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02306030 RMS(Int)= 0.00048685 Iteration 2 RMS(Cart)= 0.00042708 RMS(Int)= 0.00015724 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00015724 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26521 -0.00024 0.00000 -0.00034 -0.00034 2.26488 R2 2.89977 0.00028 0.00000 0.00156 0.00156 2.90133 R3 2.10164 -0.00007 0.00000 -0.00019 -0.00019 2.10145 R4 2.26523 -0.00026 0.00000 -0.00035 -0.00035 2.26489 R5 2.10162 -0.00007 0.00000 -0.00017 -0.00017 2.10144 A1 2.14762 -0.00048 0.00000 0.00027 0.00002 2.14764 A2 2.13211 0.00009 0.00000 0.00026 0.00001 2.13213 A3 2.00345 0.00039 0.00000 -0.00050 -0.00075 2.00271 A4 2.14760 -0.00048 0.00000 0.00028 0.00003 2.14763 A5 2.00348 0.00039 0.00000 -0.00052 -0.00076 2.00272 A6 2.13210 0.00009 0.00000 0.00027 0.00002 2.13212 D1 -0.75398 -0.00127 0.00000 0.00000 0.00000 -0.75398 D2 2.38678 0.00060 0.00000 0.04071 0.04071 2.42748 D3 2.38670 0.00061 0.00000 0.04075 0.04075 2.42745 D4 -0.75573 0.00249 0.00000 0.08147 0.08146 -0.67427 Item Value Threshold Converged? Maximum Force 0.002061 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.047844 0.001800 NO RMS Displacement 0.023039 0.001200 NO Predicted change in Energy=-1.272325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.057742 -0.327404 1.648518 2 6 0 -0.003465 0.022804 1.198732 3 6 0 1.305409 -0.022816 1.999961 4 8 0 1.384363 0.327435 3.143446 5 1 0 0.105745 0.370548 0.148121 6 1 0 2.191388 -0.370568 1.424865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198521 0.000000 3 C 2.408479 1.535317 0.000000 4 O 2.937261 2.408480 1.198527 0.000000 5 H 2.022877 1.112042 2.241258 3.257099 0.000000 6 H 3.257105 2.241262 1.112037 2.022874 2.555237 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 28.5745067 5.8471680 4.9902801 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.9529873774 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.22D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003733 0.022827 0.006295 Rot= 0.999991 -0.002269 0.000000 0.003701 Ang= -0.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891222430 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000188482 0.001123362 0.000422291 2 6 0.000163086 -0.002073580 -0.000453955 3 6 0.000330634 0.002077916 -0.000341694 4 8 -0.000292521 -0.001126315 0.000352029 5 1 -0.000016109 0.000006311 0.000005815 6 1 0.000003392 -0.000007695 0.000015513 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077916 RMS 0.000817541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001734162 RMS 0.000517783 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 89 out of 101 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= -1.26D-04 DEPred=-1.27D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 9.98D-02 DXNew= 7.0933D-01 2.9936D-01 Trust test= 9.86D-01 RLast= 9.98D-02 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94564 R2 0.03914 0.21674 R3 0.02708 0.00762 0.31458 R4 -0.03241 0.05311 0.01340 0.92671 R5 0.01076 0.00504 -0.01070 0.02932 0.31482 A1 0.02503 0.00788 -0.01305 -0.00357 -0.00274 A2 0.02246 -0.01615 -0.00523 -0.00007 0.00047 A3 -0.02609 0.00090 0.00932 0.00450 0.00079 A4 -0.02008 0.01016 0.00209 0.03056 -0.01528 A5 0.00439 0.00174 -0.00008 -0.03562 0.01223 A6 0.00974 -0.01713 -0.00151 0.00715 -0.00301 D1 0.00322 0.00342 -0.00142 0.00083 0.00049 D2 -0.00623 0.00095 -0.00095 0.00801 0.00048 D3 0.00837 0.00099 -0.00002 -0.00773 -0.00013 D4 -0.00109 -0.00148 0.00045 -0.00056 -0.00013 A1 A2 A3 A4 A5 A1 0.16688 A2 -0.01176 0.16645 A3 0.02868 0.01120 0.14295 A4 -0.01792 0.00070 0.00623 0.17025 A5 0.00734 -0.00146 -0.01568 0.03033 0.14232 A6 0.00208 0.00703 0.00008 -0.01445 0.01103 D1 -0.00044 -0.00398 -0.00728 -0.00024 -0.00680 D2 -0.01533 0.00313 0.00889 0.01348 -0.01134 D3 0.01156 -0.00498 -0.01026 -0.01715 0.01025 D4 -0.00332 0.00214 0.00591 -0.00344 0.00571 A6 D1 D2 D3 D4 A6 0.17011 D1 -0.00429 0.04091 D2 -0.00475 -0.00102 0.03467 D3 0.00270 0.00066 -0.03221 0.03580 D4 0.00224 -0.03694 -0.00084 -0.00139 0.03903 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02457 0.05448 0.09513 0.13857 0.16446 Eigenvalues --- 0.19255 0.22638 0.30355 0.32711 0.91299 Eigenvalues --- 0.974351000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08767791D-07 EMin= 2.45683411D-02 Quartic linear search produced a step of -0.00630. Iteration 1 RMS(Cart)= 0.00058200 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26488 -0.00000 0.00000 0.00000 0.00001 2.26488 R2 2.90133 0.00002 -0.00001 0.00014 0.00013 2.90146 R3 2.10145 -0.00001 0.00000 -0.00006 -0.00006 2.10140 R4 2.26489 -0.00001 0.00000 0.00001 0.00001 2.26490 R5 2.10144 -0.00000 0.00000 -0.00007 -0.00007 2.10138 A1 2.14764 -0.00004 -0.00000 -0.00052 -0.00052 2.14712 A2 2.13213 0.00003 -0.00000 0.00002 0.00002 2.13215 A3 2.00271 0.00006 0.00000 0.00051 0.00051 2.00322 A4 2.14763 -0.00004 -0.00000 -0.00053 -0.00053 2.14710 A5 2.00272 0.00006 0.00000 0.00052 0.00052 2.00324 A6 2.13212 0.00003 -0.00000 0.00002 0.00002 2.13214 D1 -0.75398 0.00173 -0.00000 0.00000 -0.00000 -0.75398 D2 2.42748 0.00057 -0.00026 -0.00012 -0.00038 2.42711 D3 2.42745 0.00057 -0.00026 -0.00015 -0.00041 2.42704 D4 -0.67427 -0.00059 -0.00051 -0.00027 -0.00079 -0.67505 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000981 0.001800 YES RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-5.888724D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1985 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5353 -DE/DX = 0.0 ! ! R3 R(2,5) 1.112 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1985 -DE/DX = 0.0 ! ! R5 R(3,6) 1.112 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.0506 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.1619 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.7466 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 123.0503 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.7473 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 122.1615 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -43.2 -DE/DX = 0.0017 ! ! D2 D(1,2,3,6) 139.0846 -DE/DX = 0.0006 ! ! D3 D(5,2,3,4) 139.0828 -DE/DX = 0.0006 ! ! D4 D(5,2,3,6) -38.6327 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988802 RMS(Int)= 0.00811356 Iteration 2 RMS(Cart)= 0.00013053 RMS(Int)= 0.00811273 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811273 Iteration 1 RMS(Cart)= 0.00246060 RMS(Int)= 0.00202815 Iteration 2 RMS(Cart)= 0.00061475 RMS(Int)= 0.00221006 Iteration 3 RMS(Cart)= 0.00015366 RMS(Int)= 0.00230616 Iteration 4 RMS(Cart)= 0.00003841 RMS(Int)= 0.00233281 Iteration 5 RMS(Cart)= 0.00000960 RMS(Int)= 0.00233962 Iteration 6 RMS(Cart)= 0.00000240 RMS(Int)= 0.00234133 Iteration 7 RMS(Cart)= 0.00000060 RMS(Int)= 0.00234176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.056791 -0.315641 1.656394 2 6 0 -0.001010 0.013306 1.194220 3 6 0 1.308311 -0.013331 1.995718 4 8 0 1.376914 0.315679 3.146176 5 1 0 0.101965 0.365619 0.144532 6 1 0 2.196308 -0.365632 1.426601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198534 0.000000 3 C 2.408369 1.535392 0.000000 4 O 2.922489 2.408369 1.198544 0.000000 5 H 2.023007 1.112013 2.241822 3.261573 0.000000 6 H 3.261588 2.241830 1.112003 2.023001 2.562167 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 28.2933036 5.8930540 5.0019089 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.0061534790 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.18D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001167 0.008232 0.001927 Rot= 0.999999 -0.000817 -0.000000 0.001340 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891236835 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000368621 -0.000379195 -0.000018387 2 6 -0.000718977 0.003401215 0.000315438 3 6 0.000045002 -0.003393195 0.000800358 4 8 -0.000153567 0.000374194 -0.000349323 5 1 0.000125489 -0.001567748 -0.000435422 6 1 0.000333432 0.001564729 -0.000312665 ------------------------------------------------------------------- Cartesian Forces: Max 0.003401215 RMS 0.001295874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002522871 RMS 0.000806724 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94564 R2 0.03914 0.21674 R3 0.02708 0.00762 0.31458 R4 -0.03241 0.05311 0.01340 0.92671 R5 0.01076 0.00504 -0.01070 0.02932 0.31482 A1 0.02503 0.00788 -0.01305 -0.00357 -0.00274 A2 0.02246 -0.01615 -0.00523 -0.00007 0.00047 A3 -0.02609 0.00090 0.00932 0.00450 0.00079 A4 -0.02008 0.01016 0.00209 0.03056 -0.01528 A5 0.00439 0.00174 -0.00008 -0.03562 0.01223 A6 0.00974 -0.01713 -0.00151 0.00715 -0.00301 D1 0.00322 0.00342 -0.00142 0.00083 0.00049 D2 -0.00623 0.00095 -0.00095 0.00801 0.00048 D3 0.00837 0.00099 -0.00002 -0.00773 -0.00013 D4 -0.00109 -0.00148 0.00045 -0.00056 -0.00013 A1 A2 A3 A4 A5 A1 0.16688 A2 -0.01176 0.16645 A3 0.02868 0.01120 0.14295 A4 -0.01792 0.00070 0.00623 0.17025 A5 0.00734 -0.00146 -0.01568 0.03033 0.14232 A6 0.00208 0.00703 0.00008 -0.01445 0.01103 D1 -0.00044 -0.00398 -0.00728 -0.00024 -0.00680 D2 -0.01533 0.00313 0.00889 0.01348 -0.01134 D3 0.01156 -0.00498 -0.01026 -0.01715 0.01025 D4 -0.00332 0.00214 0.00591 -0.00344 0.00571 A6 D1 D2 D3 D4 A6 0.17011 D1 -0.00429 0.04091 D2 -0.00475 -0.00102 0.03467 D3 0.00270 0.00066 -0.03221 0.03580 D4 0.00224 -0.03694 -0.00084 -0.00139 0.03903 ITU= 0 Eigenvalues --- 0.02457 0.05443 0.09513 0.13845 0.16446 Eigenvalues --- 0.19266 0.22639 0.30355 0.32712 0.91299 Eigenvalues --- 0.974361000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.48772770D-04 EMin= 2.45672183D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02261605 RMS(Int)= 0.00046899 Iteration 2 RMS(Cart)= 0.00041758 RMS(Int)= 0.00015245 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00015245 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26490 -0.00023 0.00000 -0.00033 -0.00033 2.26457 R2 2.90147 0.00029 0.00000 0.00171 0.00171 2.90318 R3 2.10140 -0.00007 0.00000 -0.00021 -0.00021 2.10119 R4 2.26492 -0.00024 0.00000 -0.00034 -0.00034 2.26458 R5 2.10138 -0.00007 0.00000 -0.00020 -0.00020 2.10118 A1 2.14734 -0.00043 0.00000 0.00014 -0.00010 2.14724 A2 2.13238 0.00007 0.00000 0.00027 0.00003 2.13241 A3 2.00346 0.00036 0.00000 -0.00032 -0.00056 2.00290 A4 2.14733 -0.00043 0.00000 0.00015 -0.00009 2.14724 A5 2.00348 0.00036 0.00000 -0.00033 -0.00057 2.00291 A6 2.13237 0.00008 0.00000 0.00027 0.00003 2.13241 D1 -0.69115 -0.00137 0.00000 0.00000 0.00000 -0.69115 D2 2.44805 0.00057 0.00000 0.04008 0.04008 2.48813 D3 2.44798 0.00058 0.00000 0.04012 0.04012 2.48811 D4 -0.69600 0.00252 0.00000 0.08020 0.08020 -0.61580 Item Value Threshold Converged? Maximum Force 0.002065 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.047284 0.001800 NO RMS Displacement 0.022593 0.001200 NO Predicted change in Energy=-1.256041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.062113 -0.300177 1.658229 2 6 0 -0.003543 0.021619 1.197855 3 6 0 1.306226 -0.021627 1.999632 4 8 0 1.377702 0.300206 3.151756 5 1 0 0.109192 0.340597 0.138673 6 1 0 2.198233 -0.340619 1.417496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198360 0.000000 3 C 2.408978 1.536298 0.000000 4 O 2.922974 2.408979 1.198363 0.000000 5 H 2.022769 1.111900 2.242156 3.269467 0.000000 6 H 3.269471 2.242159 1.111897 2.022767 2.542348 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 28.3052181 5.8938519 4.9947473 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.9938464177 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.17D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003367 0.022954 0.005699 Rot= 0.999990 -0.002282 0.000000 0.003721 Ang= -0.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891360966 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000156150 0.001048511 0.000360289 2 6 0.000134870 -0.001932559 -0.000386843 3 6 0.000283583 0.001934966 -0.000289459 4 8 -0.000251468 -0.001050116 0.000297885 5 1 -0.000014053 0.000004313 0.000004345 6 1 0.000003218 -0.000005114 0.000013783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001934966 RMS 0.000757175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001597213 RMS 0.000476879 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 90 out of 101 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= -1.24D-04 DEPred=-1.26D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 9.82D-02 DXNew= 7.0933D-01 2.9472D-01 Trust test= 9.88D-01 RLast= 9.82D-02 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94563 R2 0.03918 0.21669 R3 0.02707 0.00763 0.31458 R4 -0.03244 0.05314 0.01339 0.92668 R5 0.01076 0.00505 -0.01070 0.02931 0.31482 A1 0.02497 0.00797 -0.01307 -0.00365 -0.00276 A2 0.02247 -0.01617 -0.00523 -0.00005 0.00047 A3 -0.02603 0.00082 0.00934 0.00456 0.00080 A4 -0.02014 0.01026 0.00207 0.03049 -0.01530 A5 0.00445 0.00166 -0.00007 -0.03556 0.01225 A6 0.00976 -0.01715 -0.00151 0.00717 -0.00300 D1 0.00309 0.00370 -0.00146 0.00066 0.00046 D2 -0.00624 0.00096 -0.00095 0.00800 0.00048 D3 0.00836 0.00100 -0.00002 -0.00774 -0.00013 D4 -0.00097 -0.00174 0.00049 -0.00041 -0.00011 A1 A2 A3 A4 A5 A1 0.16671 A2 -0.01173 0.16645 A3 0.02882 0.01117 0.14284 A4 -0.01809 0.00073 0.00637 0.17007 A5 0.00748 -0.00149 -0.01579 0.03047 0.14221 A6 0.00211 0.00703 0.00005 -0.01442 0.01101 D1 -0.00109 -0.00383 -0.00676 -0.00089 -0.00628 D2 -0.01534 0.00313 0.00890 0.01346 -0.01132 D3 0.01155 -0.00498 -0.01025 -0.01717 0.01025 D4 -0.00270 0.00198 0.00540 -0.00281 0.00521 A6 D1 D2 D3 D4 A6 0.17010 D1 -0.00412 0.04057 D2 -0.00475 -0.00117 0.03468 D3 0.00270 0.00053 -0.03221 0.03581 D4 0.00208 -0.03689 -0.00069 -0.00125 0.03928 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02512 0.05447 0.09450 0.13857 0.16427 Eigenvalues --- 0.19256 0.22639 0.30355 0.32711 0.91294 Eigenvalues --- 0.974351000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.97129471D-08 EMin= 2.51197351D-02 Quartic linear search produced a step of -0.00439. Iteration 1 RMS(Cart)= 0.00051120 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26457 -0.00001 0.00000 0.00000 0.00000 2.26458 R2 2.90318 0.00002 -0.00001 0.00012 0.00011 2.90330 R3 2.10119 -0.00000 0.00000 -0.00005 -0.00005 2.10114 R4 2.26458 -0.00001 0.00000 0.00001 0.00001 2.26459 R5 2.10118 -0.00000 0.00000 -0.00006 -0.00006 2.10112 A1 2.14724 -0.00004 0.00000 -0.00047 -0.00047 2.14677 A2 2.13241 0.00002 -0.00000 0.00002 0.00002 2.13243 A3 2.00290 0.00005 0.00000 0.00046 0.00046 2.00336 A4 2.14724 -0.00004 0.00000 -0.00048 -0.00048 2.14675 A5 2.00291 0.00005 0.00000 0.00047 0.00047 2.00338 A6 2.13241 0.00002 -0.00000 0.00002 0.00002 2.13242 D1 -0.69115 0.00160 -0.00000 0.00000 -0.00000 -0.69115 D2 2.48813 0.00053 -0.00018 -0.00009 -0.00027 2.48786 D3 2.48811 0.00053 -0.00018 -0.00013 -0.00031 2.48780 D4 -0.61580 -0.00054 -0.00035 -0.00023 -0.00058 -0.61638 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000863 0.001800 YES RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-4.672719D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1984 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5363 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1119 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1984 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1119 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.0277 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.1781 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.7576 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 123.0275 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.758 -DE/DX = 0.0001 ! ! A6 A(4,3,6) 122.1779 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -39.6 -DE/DX = 0.0016 ! ! D2 D(1,2,3,6) 142.5592 -DE/DX = 0.0005 ! ! D3 D(5,2,3,4) 142.5579 -DE/DX = 0.0005 ! ! D4 D(5,2,3,6) -35.2829 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00976115 RMS(Int)= 0.00811334 Iteration 2 RMS(Cart)= 0.00013109 RMS(Int)= 0.00811253 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811253 Iteration 1 RMS(Cart)= 0.00242914 RMS(Int)= 0.00202808 Iteration 2 RMS(Cart)= 0.00060689 RMS(Int)= 0.00220998 Iteration 3 RMS(Cart)= 0.00015170 RMS(Int)= 0.00230608 Iteration 4 RMS(Cart)= 0.00003792 RMS(Int)= 0.00233272 Iteration 5 RMS(Cart)= 0.00000948 RMS(Int)= 0.00233953 Iteration 6 RMS(Cart)= 0.00000237 RMS(Int)= 0.00234124 Iteration 7 RMS(Cart)= 0.00000059 RMS(Int)= 0.00234167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.061173 -0.288390 1.665506 2 6 0 -0.001302 0.011929 1.193725 3 6 0 1.308885 -0.011952 1.995754 4 8 0 1.370793 0.288428 3.154224 5 1 0 0.105679 0.335372 0.135328 6 1 0 2.202814 -0.335386 1.419105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198371 0.000000 3 C 2.408870 1.536363 0.000000 4 O 2.909202 2.408870 1.198380 0.000000 5 H 2.022886 1.111875 2.242659 3.273599 0.000000 6 H 3.273612 2.242667 1.111865 2.022880 2.548720 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 28.0524598 5.9371131 5.0054553 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.0440997373 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.13D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001078 0.008411 0.001782 Rot= 0.999999 -0.000835 -0.000000 0.001369 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891364424 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000350997 -0.000468719 -0.000051575 2 6 -0.000695423 0.003557972 0.000303983 3 6 0.000044170 -0.003551313 0.000772821 4 8 -0.000115706 0.000464711 -0.000347185 5 1 0.000112587 -0.001581966 -0.000395364 6 1 0.000303374 0.001579314 -0.000282680 ------------------------------------------------------------------- Cartesian Forces: Max 0.003557972 RMS 0.001343284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002569925 RMS 0.000822324 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94563 R2 0.03918 0.21669 R3 0.02707 0.00763 0.31458 R4 -0.03244 0.05314 0.01339 0.92668 R5 0.01076 0.00505 -0.01070 0.02931 0.31482 A1 0.02497 0.00797 -0.01307 -0.00365 -0.00276 A2 0.02247 -0.01617 -0.00523 -0.00005 0.00047 A3 -0.02603 0.00082 0.00934 0.00456 0.00080 A4 -0.02014 0.01026 0.00207 0.03049 -0.01530 A5 0.00445 0.00166 -0.00007 -0.03556 0.01225 A6 0.00976 -0.01715 -0.00151 0.00717 -0.00300 D1 0.00309 0.00370 -0.00146 0.00066 0.00046 D2 -0.00624 0.00096 -0.00095 0.00800 0.00048 D3 0.00836 0.00100 -0.00002 -0.00774 -0.00013 D4 -0.00097 -0.00174 0.00049 -0.00041 -0.00011 A1 A2 A3 A4 A5 A1 0.16671 A2 -0.01173 0.16645 A3 0.02882 0.01117 0.14284 A4 -0.01809 0.00073 0.00637 0.17007 A5 0.00748 -0.00149 -0.01579 0.03047 0.14221 A6 0.00211 0.00703 0.00005 -0.01442 0.01101 D1 -0.00109 -0.00383 -0.00676 -0.00089 -0.00628 D2 -0.01534 0.00313 0.00890 0.01346 -0.01132 D3 0.01155 -0.00498 -0.01025 -0.01717 0.01025 D4 -0.00270 0.00198 0.00540 -0.00281 0.00521 A6 D1 D2 D3 D4 A6 0.17010 D1 -0.00412 0.04057 D2 -0.00475 -0.00117 0.03468 D3 0.00270 0.00053 -0.03221 0.03581 D4 0.00208 -0.03689 -0.00069 -0.00125 0.03928 ITU= 0 Eigenvalues --- 0.02512 0.05443 0.09450 0.13844 0.16427 Eigenvalues --- 0.19267 0.22639 0.30355 0.32712 0.91294 Eigenvalues --- 0.974361000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.46270345D-04 EMin= 2.51201977D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02225506 RMS(Int)= 0.00045476 Iteration 2 RMS(Cart)= 0.00041067 RMS(Int)= 0.00014865 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00014865 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26459 -0.00021 0.00000 -0.00033 -0.00033 2.26427 R2 2.90330 0.00030 0.00000 0.00183 0.00183 2.90514 R3 2.10114 -0.00007 0.00000 -0.00023 -0.00023 2.10091 R4 2.26461 -0.00023 0.00000 -0.00034 -0.00034 2.26427 R5 2.10112 -0.00007 0.00000 -0.00021 -0.00021 2.10091 A1 2.14696 -0.00038 0.00000 0.00008 -0.00016 2.14681 A2 2.13264 0.00006 0.00000 0.00027 0.00004 2.13268 A3 2.00357 0.00033 0.00000 -0.00019 -0.00042 2.00315 A4 2.14695 -0.00038 0.00000 0.00009 -0.00015 2.14681 A5 2.00359 0.00033 0.00000 -0.00021 -0.00044 2.00315 A6 2.13263 0.00006 0.00000 0.00028 0.00004 2.13268 D1 -0.62832 -0.00150 0.00000 0.00000 0.00000 -0.62832 D2 2.50880 0.00053 0.00000 0.03957 0.03957 2.54837 D3 2.50874 0.00053 0.00000 0.03962 0.03961 2.54835 D4 -0.63733 0.00257 0.00000 0.07918 0.07918 -0.55815 Item Value Threshold Converged? Maximum Force 0.002069 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.046846 0.001800 NO RMS Displacement 0.022232 0.001200 NO Predicted change in Energy=-1.243149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.066024 -0.272839 1.667131 2 6 0 -0.003635 0.020309 1.196947 3 6 0 1.307077 -0.020314 1.999302 4 8 0 1.371552 0.272868 3.159291 5 1 0 0.112112 0.310582 0.130016 6 1 0 2.204615 -0.310606 1.410956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198199 0.000000 3 C 2.409505 1.537332 0.000000 4 O 2.909658 2.409506 1.198201 0.000000 5 H 2.022649 1.111754 2.243137 3.280872 0.000000 6 H 3.280873 2.243138 1.111753 2.022649 2.530859 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 28.0626177 5.9375757 4.9986926 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.0313162811 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.11D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.003020 0.023099 0.005135 Rot= 0.999990 -0.002296 0.000000 0.003745 Ang= -0.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891487469 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000125078 0.000955373 0.000299010 2 6 0.000108749 -0.001757917 -0.000320335 3 6 0.000236224 0.001759132 -0.000238251 4 8 -0.000210767 -0.000956122 0.000244156 5 1 -0.000012208 0.000002437 0.000003196 6 1 0.000003081 -0.000002903 0.000012225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759132 RMS 0.000685085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001438258 RMS 0.000429438 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 91 out of 101 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= -1.23D-04 DEPred=-1.24D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 9.70D-02 DXNew= 7.0933D-01 2.9098D-01 Trust test= 9.90D-01 RLast= 9.70D-02 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94561 R2 0.03920 0.21665 R3 0.02707 0.00763 0.31458 R4 -0.03245 0.05317 0.01339 0.92666 R5 0.01076 0.00506 -0.01070 0.02931 0.31482 A1 0.02491 0.00806 -0.01309 -0.00371 -0.00277 A2 0.02248 -0.01619 -0.00522 -0.00004 0.00048 A3 -0.02599 0.00075 0.00935 0.00460 0.00081 A4 -0.02020 0.01034 0.00205 0.03043 -0.01531 A5 0.00449 0.00160 -0.00005 -0.03551 0.01226 A6 0.00977 -0.01717 -0.00150 0.00718 -0.00300 D1 0.00295 0.00391 -0.00149 0.00052 0.00044 D2 -0.00625 0.00097 -0.00095 0.00799 0.00048 D3 0.00835 0.00101 -0.00002 -0.00775 -0.00013 D4 -0.00085 -0.00194 0.00051 -0.00028 -0.00010 A1 A2 A3 A4 A5 A1 0.16656 A2 -0.01170 0.16644 A3 0.02894 0.01115 0.14274 A4 -0.01824 0.00076 0.00649 0.16993 A5 0.00759 -0.00151 -0.01589 0.03059 0.14212 A6 0.00214 0.00702 0.00003 -0.01439 0.01098 D1 -0.00169 -0.00367 -0.00628 -0.00149 -0.00580 D2 -0.01535 0.00313 0.00890 0.01346 -0.01132 D3 0.01155 -0.00498 -0.01025 -0.01717 0.01026 D4 -0.00212 0.00182 0.00493 -0.00223 0.00474 A6 D1 D2 D3 D4 A6 0.17010 D1 -0.00396 0.04031 D2 -0.00475 -0.00129 0.03468 D3 0.00270 0.00041 -0.03220 0.03581 D4 0.00192 -0.03686 -0.00055 -0.00112 0.03951 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02560 0.05446 0.09397 0.13856 0.16412 Eigenvalues --- 0.19256 0.22639 0.30355 0.32711 0.91290 Eigenvalues --- 0.974351000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.48026604D-08 EMin= 2.56042443D-02 Quartic linear search produced a step of -0.00274. Iteration 1 RMS(Cart)= 0.00045406 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26427 -0.00001 0.00000 0.00000 0.00000 2.26427 R2 2.90514 0.00001 -0.00001 0.00010 0.00009 2.90523 R3 2.10091 -0.00000 0.00000 -0.00004 -0.00004 2.10087 R4 2.26427 -0.00001 0.00000 0.00001 0.00001 2.26429 R5 2.10091 -0.00000 0.00000 -0.00006 -0.00006 2.10085 A1 2.14681 -0.00004 0.00000 -0.00043 -0.00043 2.14637 A2 2.13268 0.00002 -0.00000 0.00002 0.00002 2.13270 A3 2.00315 0.00005 0.00000 0.00042 0.00042 2.00356 A4 2.14681 -0.00004 0.00000 -0.00045 -0.00044 2.14636 A5 2.00315 0.00005 0.00000 0.00043 0.00043 2.00358 A6 2.13268 0.00002 -0.00000 0.00002 0.00002 2.13269 D1 -0.62832 0.00144 -0.00000 0.00000 -0.00000 -0.62832 D2 2.54837 0.00048 -0.00011 -0.00007 -0.00018 2.54819 D3 2.54835 0.00048 -0.00011 -0.00011 -0.00022 2.54813 D4 -0.55815 -0.00049 -0.00022 -0.00019 -0.00040 -0.55855 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000764 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-3.612443D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1982 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5373 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1118 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1982 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1118 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.003 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.1934 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.7719 -DE/DX = 0.0 ! ! A4 A(2,3,4) 123.0029 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.7721 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.1933 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -35.9999 -DE/DX = 0.0014 ! ! D2 D(1,2,3,6) 146.0106 -DE/DX = 0.0005 ! ! D3 D(5,2,3,4) 146.0098 -DE/DX = 0.0005 ! ! D4 D(5,2,3,6) -31.9796 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00963941 RMS(Int)= 0.00811295 Iteration 2 RMS(Cart)= 0.00013171 RMS(Int)= 0.00811215 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811215 Iteration 1 RMS(Cart)= 0.00239924 RMS(Int)= 0.00202808 Iteration 2 RMS(Cart)= 0.00059944 RMS(Int)= 0.00220998 Iteration 3 RMS(Cart)= 0.00014984 RMS(Int)= 0.00230608 Iteration 4 RMS(Cart)= 0.00003746 RMS(Int)= 0.00233273 Iteration 5 RMS(Cart)= 0.00000936 RMS(Int)= 0.00233954 Iteration 6 RMS(Cart)= 0.00000234 RMS(Int)= 0.00234125 Iteration 7 RMS(Cart)= 0.00000059 RMS(Int)= 0.00234168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.065104 -0.261034 1.673797 2 6 0 -0.001604 0.010441 1.193198 3 6 0 1.309492 -0.010462 1.995783 4 8 0 1.365196 0.261071 3.161499 5 1 0 0.108877 0.305083 0.126930 6 1 0 2.208838 -0.305099 1.412436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198210 0.000000 3 C 2.409392 1.537385 0.000000 4 O 2.896931 2.409391 1.198218 0.000000 5 H 2.022750 1.111732 2.243581 3.284643 0.000000 6 H 3.284654 2.243588 1.111723 2.022746 2.536668 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.8369135 5.9779764 5.0085055 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.0784592149 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.07D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000986 0.008577 0.001631 Rot= 0.999999 -0.000852 -0.000000 0.001397 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891478195 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000330932 -0.000573300 -0.000083115 2 6 -0.000667032 0.003743169 0.000294217 3 6 0.000039739 -0.003737424 0.000742121 4 8 -0.000078312 0.000569936 -0.000342516 5 1 0.000100042 -0.001595021 -0.000356949 6 1 0.000274632 0.001592640 -0.000253758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003743169 RMS 0.001400688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002624115 RMS 0.000843421 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94561 R2 0.03920 0.21665 R3 0.02707 0.00763 0.31458 R4 -0.03245 0.05317 0.01339 0.92666 R5 0.01076 0.00506 -0.01070 0.02931 0.31482 A1 0.02491 0.00806 -0.01309 -0.00371 -0.00277 A2 0.02248 -0.01619 -0.00522 -0.00004 0.00048 A3 -0.02599 0.00075 0.00935 0.00460 0.00081 A4 -0.02020 0.01034 0.00205 0.03043 -0.01531 A5 0.00449 0.00160 -0.00005 -0.03551 0.01226 A6 0.00977 -0.01717 -0.00150 0.00718 -0.00300 D1 0.00295 0.00391 -0.00149 0.00052 0.00044 D2 -0.00625 0.00097 -0.00095 0.00799 0.00048 D3 0.00835 0.00101 -0.00002 -0.00775 -0.00013 D4 -0.00085 -0.00194 0.00051 -0.00028 -0.00010 A1 A2 A3 A4 A5 A1 0.16656 A2 -0.01170 0.16644 A3 0.02894 0.01115 0.14274 A4 -0.01824 0.00076 0.00649 0.16993 A5 0.00759 -0.00151 -0.01589 0.03059 0.14212 A6 0.00214 0.00702 0.00003 -0.01439 0.01098 D1 -0.00169 -0.00367 -0.00628 -0.00149 -0.00580 D2 -0.01535 0.00313 0.00890 0.01346 -0.01132 D3 0.01155 -0.00498 -0.01025 -0.01717 0.01026 D4 -0.00212 0.00182 0.00493 -0.00223 0.00474 A6 D1 D2 D3 D4 A6 0.17010 D1 -0.00396 0.04031 D2 -0.00475 -0.00129 0.03468 D3 0.00270 0.00041 -0.03220 0.03581 D4 0.00192 -0.03686 -0.00055 -0.00112 0.03951 ITU= 0 Eigenvalues --- 0.02561 0.05443 0.09397 0.13844 0.16412 Eigenvalues --- 0.19267 0.22639 0.30355 0.32712 0.91290 Eigenvalues --- 0.974361000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.44314620D-04 EMin= 2.56065369D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02196062 RMS(Int)= 0.00044335 Iteration 2 RMS(Cart)= 0.00040569 RMS(Int)= 0.00014561 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00014561 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26429 -0.00020 0.00000 -0.00032 -0.00032 2.26397 R2 2.90524 0.00030 0.00000 0.00191 0.00191 2.90715 R3 2.10087 -0.00007 0.00000 -0.00023 -0.00023 2.10064 R4 2.26430 -0.00021 0.00000 -0.00033 -0.00033 2.26397 R5 2.10085 -0.00007 0.00000 -0.00022 -0.00022 2.10064 A1 2.14654 -0.00033 0.00000 0.00008 -0.00015 2.14639 A2 2.13288 0.00005 0.00000 0.00028 0.00005 2.13292 A3 2.00375 0.00030 0.00000 -0.00011 -0.00034 2.00341 A4 2.14653 -0.00033 0.00000 0.00009 -0.00014 2.14639 A5 2.00377 0.00030 0.00000 -0.00012 -0.00035 2.00341 A6 2.13287 0.00005 0.00000 0.00028 0.00005 2.13292 D1 -0.56549 -0.00165 0.00000 0.00000 0.00000 -0.56549 D2 2.56913 0.00048 0.00000 0.03915 0.03915 2.60828 D3 2.56907 0.00049 0.00000 0.03921 0.03920 2.60828 D4 -0.57950 0.00262 0.00000 0.07836 0.07835 -0.50114 Item Value Threshold Converged? Maximum Force 0.002073 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.046504 0.001800 NO RMS Displacement 0.021938 0.001200 NO Predicted change in Energy=-1.233055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.069520 -0.245396 1.675200 2 6 0 -0.003748 0.018882 1.196044 3 6 0 1.307933 -0.018884 1.998993 4 8 0 1.365956 0.245423 3.166076 5 1 0 0.114582 0.280474 0.122152 6 1 0 2.210494 -0.280500 1.405178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198041 0.000000 3 C 2.410069 1.538395 0.000000 4 O 2.897440 2.410070 1.198043 0.000000 5 H 2.022521 1.111610 2.244156 3.291297 0.000000 6 H 3.291297 2.244156 1.111609 2.022523 2.520654 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.8466767 5.9778747 5.0020183 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.0648815913 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.06D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002689 0.023251 0.004597 Rot= 0.999990 -0.002311 0.000000 0.003769 Ang= -0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891600401 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000096636 0.000849901 0.000241348 2 6 0.000085950 -0.001560900 -0.000257498 3 6 0.000190577 0.001561319 -0.000190392 4 8 -0.000172239 -0.000850201 0.000193487 5 1 -0.000010609 0.000000776 0.000002301 6 1 0.000002957 -0.000000894 0.000010754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561319 RMS 0.000605553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001266155 RMS 0.000378099 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 92 out of 101 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= -1.22D-04 DEPred=-1.23D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 9.60D-02 DXNew= 7.0933D-01 2.8796D-01 Trust test= 9.91D-01 RLast= 9.60D-02 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94559 R2 0.03922 0.21662 R3 0.02706 0.00764 0.31458 R4 -0.03247 0.05319 0.01338 0.92665 R5 0.01075 0.00506 -0.01070 0.02930 0.31482 A1 0.02486 0.00813 -0.01310 -0.00375 -0.00279 A2 0.02250 -0.01621 -0.00522 -0.00003 0.00048 A3 -0.02595 0.00069 0.00936 0.00465 0.00082 A4 -0.02025 0.01041 0.00204 0.03038 -0.01532 A5 0.00453 0.00154 -0.00004 -0.03547 0.01227 A6 0.00978 -0.01718 -0.00150 0.00719 -0.00300 D1 0.00283 0.00407 -0.00151 0.00040 0.00042 D2 -0.00625 0.00098 -0.00095 0.00798 0.00048 D3 0.00835 0.00102 -0.00003 -0.00775 -0.00014 D4 -0.00074 -0.00208 0.00053 -0.00017 -0.00008 A1 A2 A3 A4 A5 A1 0.16645 A2 -0.01167 0.16644 A3 0.02903 0.01113 0.14266 A4 -0.01835 0.00078 0.00659 0.16982 A5 0.00769 -0.00153 -0.01597 0.03068 0.14204 A6 0.00217 0.00702 0.00001 -0.01437 0.01096 D1 -0.00223 -0.00351 -0.00584 -0.00203 -0.00535 D2 -0.01535 0.00313 0.00890 0.01346 -0.01132 D3 0.01155 -0.00498 -0.01025 -0.01717 0.01026 D4 -0.00158 0.00166 0.00449 -0.00168 0.00429 A6 D1 D2 D3 D4 A6 0.17009 D1 -0.00381 0.04010 D2 -0.00475 -0.00139 0.03469 D3 0.00270 0.00031 -0.03220 0.03582 D4 0.00176 -0.03685 -0.00044 -0.00102 0.03972 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02603 0.05445 0.09352 0.13855 0.16400 Eigenvalues --- 0.19257 0.22640 0.30355 0.32711 0.91287 Eigenvalues --- 0.974351000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.30411345D-08 EMin= 2.60270504D-02 Quartic linear search produced a step of -0.00132. Iteration 1 RMS(Cart)= 0.00040811 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26397 -0.00000 0.00000 0.00000 0.00000 2.26397 R2 2.90715 0.00001 -0.00000 0.00007 0.00007 2.90721 R3 2.10064 -0.00000 0.00000 -0.00004 -0.00004 2.10060 R4 2.26397 -0.00001 0.00000 0.00001 0.00002 2.26399 R5 2.10064 -0.00000 0.00000 -0.00005 -0.00005 2.10058 A1 2.14639 -0.00004 0.00000 -0.00040 -0.00040 2.14599 A2 2.13292 0.00002 -0.00000 0.00002 0.00002 2.13295 A3 2.00341 0.00004 0.00000 0.00038 0.00038 2.00379 A4 2.14639 -0.00004 0.00000 -0.00041 -0.00041 2.14597 A5 2.00341 0.00004 0.00000 0.00040 0.00040 2.00381 A6 2.13292 0.00002 -0.00000 0.00002 0.00002 2.13294 D1 -0.56549 0.00127 -0.00000 0.00000 -0.00000 -0.56549 D2 2.60828 0.00042 -0.00005 -0.00005 -0.00010 2.60818 D3 2.60828 0.00042 -0.00005 -0.00010 -0.00015 2.60813 D4 -0.50114 -0.00042 -0.00010 -0.00015 -0.00025 -0.50139 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-2.998562D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.198 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5384 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1116 -DE/DX = 0.0 ! ! R4 R(3,4) 1.198 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1116 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.9789 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.2075 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.7869 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.9788 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.787 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2075 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -32.3999 -DE/DX = 0.0013 ! ! D2 D(1,2,3,6) 149.4435 -DE/DX = 0.0004 ! ! D3 D(5,2,3,4) 149.4432 -DE/DX = 0.0004 ! ! D4 D(5,2,3,6) -28.7134 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00952401 RMS(Int)= 0.00811275 Iteration 2 RMS(Cart)= 0.00013237 RMS(Int)= 0.00811196 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811196 Iteration 1 RMS(Cart)= 0.00237092 RMS(Int)= 0.00202801 Iteration 2 RMS(Cart)= 0.00059239 RMS(Int)= 0.00220992 Iteration 3 RMS(Cart)= 0.00014808 RMS(Int)= 0.00230601 Iteration 4 RMS(Cart)= 0.00003702 RMS(Int)= 0.00233265 Iteration 5 RMS(Cart)= 0.00000926 RMS(Int)= 0.00233947 Iteration 6 RMS(Cart)= 0.00000231 RMS(Int)= 0.00234118 Iteration 7 RMS(Cart)= 0.00000058 RMS(Int)= 0.00234161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.068629 -0.233578 1.681242 2 6 0 -0.001923 0.008851 1.192676 3 6 0 1.310103 -0.008870 1.995830 4 8 0 1.360168 0.233614 3.168026 5 1 0 0.111636 0.274726 0.119342 6 1 0 2.214342 -0.274743 1.406527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198052 0.000000 3 C 2.409943 1.538436 0.000000 4 O 2.885800 2.409942 1.198060 0.000000 5 H 2.022605 1.111589 2.244540 3.294692 0.000000 6 H 3.294701 2.244546 1.111582 2.022602 2.525893 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.6467754 6.0151767 5.0109555 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1086965988 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.01D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000890 0.008728 0.001475 Rot= 0.999999 -0.000867 -0.000000 0.001421 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891577355 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000307213 -0.000687159 -0.000109618 2 6 -0.000631765 0.003946472 0.000283040 3 6 0.000033427 -0.003941411 0.000705154 4 8 -0.000043755 0.000684173 -0.000332802 5 1 0.000087834 -0.001607098 -0.000319939 6 1 0.000247047 0.001605024 -0.000225834 ------------------------------------------------------------------- Cartesian Forces: Max 0.003946472 RMS 0.001464910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002682614 RMS 0.000868991 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94559 R2 0.03922 0.21662 R3 0.02706 0.00764 0.31458 R4 -0.03247 0.05319 0.01338 0.92665 R5 0.01075 0.00506 -0.01070 0.02930 0.31482 A1 0.02486 0.00813 -0.01310 -0.00375 -0.00279 A2 0.02250 -0.01621 -0.00522 -0.00003 0.00048 A3 -0.02595 0.00069 0.00936 0.00465 0.00082 A4 -0.02025 0.01041 0.00204 0.03038 -0.01532 A5 0.00453 0.00154 -0.00004 -0.03547 0.01227 A6 0.00978 -0.01718 -0.00150 0.00719 -0.00300 D1 0.00283 0.00407 -0.00151 0.00040 0.00042 D2 -0.00625 0.00098 -0.00095 0.00798 0.00048 D3 0.00835 0.00102 -0.00003 -0.00775 -0.00014 D4 -0.00074 -0.00208 0.00053 -0.00017 -0.00008 A1 A2 A3 A4 A5 A1 0.16645 A2 -0.01167 0.16644 A3 0.02903 0.01113 0.14266 A4 -0.01835 0.00078 0.00659 0.16982 A5 0.00769 -0.00153 -0.01597 0.03068 0.14204 A6 0.00217 0.00702 0.00001 -0.01437 0.01096 D1 -0.00223 -0.00351 -0.00584 -0.00203 -0.00535 D2 -0.01535 0.00313 0.00890 0.01346 -0.01132 D3 0.01155 -0.00498 -0.01025 -0.01717 0.01026 D4 -0.00158 0.00166 0.00449 -0.00168 0.00429 A6 D1 D2 D3 D4 A6 0.17009 D1 -0.00381 0.04010 D2 -0.00475 -0.00139 0.03469 D3 0.00270 0.00031 -0.03220 0.03582 D4 0.00176 -0.03685 -0.00044 -0.00102 0.03972 ITU= 0 Eigenvalues --- 0.02603 0.05443 0.09352 0.13843 0.16399 Eigenvalues --- 0.19268 0.22640 0.30355 0.32712 0.91287 Eigenvalues --- 0.974361000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.42862520D-04 EMin= 2.60313300D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02172180 RMS(Int)= 0.00043426 Iteration 2 RMS(Cart)= 0.00040223 RMS(Int)= 0.00014322 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00014322 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26399 -0.00018 0.00000 -0.00031 -0.00031 2.26368 R2 2.90722 0.00030 0.00000 0.00194 0.00194 2.90916 R3 2.10060 -0.00007 0.00000 -0.00022 -0.00022 2.10038 R4 2.26401 -0.00019 0.00000 -0.00032 -0.00032 2.26369 R5 2.10058 -0.00006 0.00000 -0.00021 -0.00021 2.10038 A1 2.14612 -0.00028 0.00000 0.00011 -0.00011 2.14601 A2 2.13309 0.00003 0.00000 0.00028 0.00006 2.13314 A3 2.00394 0.00027 0.00000 -0.00005 -0.00028 2.00366 A4 2.14611 -0.00028 0.00000 0.00013 -0.00010 2.14601 A5 2.00395 0.00027 0.00000 -0.00007 -0.00030 2.00365 A6 2.13308 0.00003 0.00000 0.00029 0.00007 2.13315 D1 -0.50266 -0.00181 0.00000 0.00000 0.00000 -0.50265 D2 2.62912 0.00043 0.00000 0.03882 0.03882 2.66794 D3 2.62907 0.00044 0.00000 0.03888 0.03888 2.66795 D4 -0.52234 0.00268 0.00000 0.07770 0.07770 -0.44464 Item Value Threshold Converged? Maximum Force 0.002078 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.046241 0.001800 NO RMS Displacement 0.021700 0.001200 NO Predicted change in Energy=-1.225555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.072631 -0.217851 1.682415 2 6 0 -0.003885 0.017349 1.195177 3 6 0 1.308768 -0.017348 1.998721 4 8 0 1.360944 0.217878 3.172130 5 1 0 0.116665 0.250256 0.115089 6 1 0 2.215836 -0.250284 1.400109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197889 0.000000 3 C 2.410666 1.539463 0.000000 4 O 2.886416 2.410667 1.197891 0.000000 5 H 2.022390 1.111471 2.245170 3.300724 0.000000 6 H 3.300722 2.245170 1.111471 2.022393 2.511640 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.6569869 6.0143740 5.0046842 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.0942238440 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.00D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002370 0.023404 0.004079 Rot= 0.999990 -0.002326 0.000000 0.003794 Ang= -0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891698957 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000071506 0.000737694 0.000189301 2 6 0.000066887 -0.001351757 -0.000200275 3 6 0.000148389 0.001351667 -0.000147956 4 8 -0.000137270 -0.000737823 0.000147854 5 1 -0.000009283 -0.000000820 0.000001582 6 1 0.000002782 0.000001040 0.000009493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351757 RMS 0.000522449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001088814 RMS 0.000325224 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 93 out of 101 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= -1.22D-04 DEPred=-1.23D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 9.52D-02 DXNew= 7.0933D-01 2.8555D-01 Trust test= 9.92D-01 RLast= 9.52D-02 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94558 R2 0.03924 0.21660 R3 0.02706 0.00764 0.31458 R4 -0.03248 0.05321 0.01338 0.92664 R5 0.01075 0.00506 -0.01070 0.02930 0.31481 A1 0.02482 0.00818 -0.01312 -0.00379 -0.00280 A2 0.02251 -0.01622 -0.00521 -0.00002 0.00048 A3 -0.02591 0.00065 0.00937 0.00468 0.00083 A4 -0.02029 0.01047 0.00202 0.03034 -0.01534 A5 0.00457 0.00149 -0.00003 -0.03544 0.01228 A6 0.00979 -0.01720 -0.00149 0.00720 -0.00299 D1 0.00273 0.00416 -0.00153 0.00030 0.00040 D2 -0.00626 0.00098 -0.00096 0.00798 0.00048 D3 0.00834 0.00102 -0.00003 -0.00775 -0.00014 D4 -0.00064 -0.00215 0.00054 -0.00008 -0.00006 A1 A2 A3 A4 A5 A1 0.16636 A2 -0.01166 0.16644 A3 0.02911 0.01111 0.14259 A4 -0.01844 0.00080 0.00667 0.16973 A5 0.00777 -0.00155 -0.01604 0.03076 0.14197 A6 0.00218 0.00702 -0.00001 -0.01435 0.01095 D1 -0.00273 -0.00335 -0.00543 -0.00253 -0.00494 D2 -0.01534 0.00313 0.00890 0.01346 -0.01132 D3 0.01155 -0.00498 -0.01025 -0.01717 0.01026 D4 -0.00107 0.00149 0.00408 -0.00118 0.00387 A6 D1 D2 D3 D4 A6 0.17009 D1 -0.00365 0.03993 D2 -0.00475 -0.00148 0.03469 D3 0.00270 0.00022 -0.03219 0.03582 D4 0.00159 -0.03686 -0.00035 -0.00092 0.03991 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02639 0.05445 0.09315 0.13854 0.16390 Eigenvalues --- 0.19257 0.22642 0.30355 0.32711 0.91284 Eigenvalues --- 0.974351000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.40091787D-08 EMin= 2.63927913D-02 Quartic linear search produced a step of -0.00005. Iteration 1 RMS(Cart)= 0.00037199 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26368 -0.00000 0.00000 0.00001 0.00001 2.26369 R2 2.90916 0.00000 -0.00000 0.00004 0.00004 2.90920 R3 2.10038 -0.00000 0.00000 -0.00004 -0.00004 2.10034 R4 2.26369 -0.00001 0.00000 0.00002 0.00002 2.26370 R5 2.10038 -0.00000 0.00000 -0.00005 -0.00005 2.10033 A1 2.14601 -0.00004 0.00000 -0.00037 -0.00037 2.14564 A2 2.13314 0.00002 -0.00000 0.00002 0.00002 2.13317 A3 2.00366 0.00004 0.00000 0.00035 0.00035 2.00401 A4 2.14601 -0.00004 0.00000 -0.00038 -0.00038 2.14562 A5 2.00365 0.00004 0.00000 0.00037 0.00037 2.00402 A6 2.13315 0.00002 -0.00000 0.00002 0.00002 2.13316 D1 -0.50265 0.00109 -0.00000 0.00000 -0.00000 -0.50265 D2 2.66794 0.00036 -0.00000 -0.00003 -0.00004 2.66791 D3 2.66795 0.00036 -0.00000 -0.00008 -0.00008 2.66786 D4 -0.44464 -0.00036 -0.00000 -0.00012 -0.00012 -0.44476 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000662 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-2.567752D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1979 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5395 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1115 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1979 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1115 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.9571 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.2201 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.801 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.9571 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.801 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2203 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -28.7999 -DE/DX = 0.0011 ! ! D2 D(1,2,3,6) 152.8619 -DE/DX = 0.0004 ! ! D3 D(5,2,3,4) 152.862 -DE/DX = 0.0004 ! ! D4 D(5,2,3,6) -25.4762 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00941578 RMS(Int)= 0.00811256 Iteration 2 RMS(Cart)= 0.00013304 RMS(Int)= 0.00811178 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811178 Iteration 1 RMS(Cart)= 0.00234456 RMS(Int)= 0.00202797 Iteration 2 RMS(Cart)= 0.00058584 RMS(Int)= 0.00220988 Iteration 3 RMS(Cart)= 0.00014645 RMS(Int)= 0.00230597 Iteration 4 RMS(Cart)= 0.00003661 RMS(Int)= 0.00233262 Iteration 5 RMS(Cart)= 0.00000915 RMS(Int)= 0.00233943 Iteration 6 RMS(Cart)= 0.00000229 RMS(Int)= 0.00234115 Iteration 7 RMS(Cart)= 0.00000057 RMS(Int)= 0.00234157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.071777 -0.206024 1.687825 2 6 0 -0.002264 0.007170 1.192189 3 6 0 1.310692 -0.007187 1.995912 4 8 0 1.355737 0.206059 3.173826 5 1 0 0.114017 0.244280 0.112567 6 1 0 2.219292 -0.244299 1.401324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197900 0.000000 3 C 2.410521 1.539490 0.000000 4 O 2.875907 2.410520 1.197908 0.000000 5 H 2.022453 1.111452 2.245497 3.303731 0.000000 6 H 3.303738 2.245503 1.111445 2.022452 2.516304 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.4817666 6.0483482 5.0127632 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1344947426 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.95D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000791 0.008866 0.001315 Rot= 0.999999 -0.000880 -0.000000 0.001444 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891661773 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000279348 -0.000804675 -0.000128707 2 6 -0.000588307 0.004157653 0.000268439 3 6 0.000026404 -0.004153177 0.000659749 4 8 -0.000013837 0.000801934 -0.000316481 5 1 0.000075903 -0.001618218 -0.000284170 6 1 0.000220489 0.001616482 -0.000198830 ------------------------------------------------------------------- Cartesian Forces: Max 0.004157653 RMS 0.001532626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002742594 RMS 0.000897613 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94558 R2 0.03924 0.21660 R3 0.02706 0.00764 0.31458 R4 -0.03248 0.05321 0.01338 0.92664 R5 0.01075 0.00506 -0.01070 0.02930 0.31481 A1 0.02482 0.00818 -0.01312 -0.00379 -0.00280 A2 0.02251 -0.01622 -0.00521 -0.00002 0.00048 A3 -0.02591 0.00065 0.00937 0.00468 0.00083 A4 -0.02029 0.01047 0.00202 0.03034 -0.01534 A5 0.00457 0.00149 -0.00003 -0.03544 0.01228 A6 0.00979 -0.01720 -0.00149 0.00720 -0.00299 D1 0.00273 0.00416 -0.00153 0.00030 0.00040 D2 -0.00626 0.00098 -0.00096 0.00798 0.00048 D3 0.00834 0.00102 -0.00003 -0.00775 -0.00014 D4 -0.00064 -0.00215 0.00054 -0.00008 -0.00006 A1 A2 A3 A4 A5 A1 0.16636 A2 -0.01166 0.16644 A3 0.02911 0.01111 0.14259 A4 -0.01844 0.00080 0.00667 0.16973 A5 0.00777 -0.00155 -0.01604 0.03076 0.14197 A6 0.00218 0.00702 -0.00001 -0.01435 0.01095 D1 -0.00273 -0.00335 -0.00543 -0.00253 -0.00494 D2 -0.01534 0.00313 0.00890 0.01346 -0.01132 D3 0.01155 -0.00498 -0.01025 -0.01717 0.01026 D4 -0.00107 0.00149 0.00408 -0.00118 0.00387 A6 D1 D2 D3 D4 A6 0.17009 D1 -0.00365 0.03993 D2 -0.00475 -0.00148 0.03469 D3 0.00270 0.00022 -0.03219 0.03582 D4 0.00159 -0.03686 -0.00035 -0.00092 0.03991 ITU= 0 Eigenvalues --- 0.02640 0.05443 0.09315 0.13842 0.16390 Eigenvalues --- 0.19269 0.22642 0.30355 0.32712 0.91284 Eigenvalues --- 0.974361000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.41829668D-04 EMin= 2.63991427D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02152800 RMS(Int)= 0.00042701 Iteration 2 RMS(Cart)= 0.00039992 RMS(Int)= 0.00014134 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00014134 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26370 -0.00016 0.00000 -0.00029 -0.00029 2.26341 R2 2.90921 0.00029 0.00000 0.00192 0.00192 2.91113 R3 2.10034 -0.00006 0.00000 -0.00021 -0.00021 2.10013 R4 2.26372 -0.00017 0.00000 -0.00031 -0.00031 2.26341 R5 2.10033 -0.00006 0.00000 -0.00019 -0.00019 2.10013 A1 2.14573 -0.00023 0.00000 0.00018 -0.00004 2.14568 A2 2.13327 0.00002 0.00000 0.00029 0.00007 2.13334 A3 2.00411 0.00024 0.00000 -0.00002 -0.00025 2.00387 A4 2.14572 -0.00023 0.00000 0.00019 -0.00003 2.14568 A5 2.00413 0.00024 0.00000 -0.00004 -0.00026 2.00387 A6 2.13326 0.00002 0.00000 0.00030 0.00008 2.13334 D1 -0.43982 -0.00198 0.00000 0.00000 0.00000 -0.43982 D2 2.68885 0.00038 0.00000 0.03856 0.03856 2.72741 D3 2.68880 0.00038 0.00000 0.03862 0.03862 2.72742 D4 -0.46571 0.00274 0.00000 0.07718 0.07718 -0.38853 Item Value Threshold Converged? Maximum Force 0.002084 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.046039 0.001800 NO RMS Displacement 0.021508 0.001200 NO Predicted change in Energy=-1.220211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.075376 -0.190210 1.688770 2 6 0 -0.004044 0.015721 1.194370 3 6 0 1.309558 -0.015718 1.998495 4 8 0 1.356533 0.190236 3.177466 5 1 0 0.118412 0.219917 0.108834 6 1 0 2.220612 -0.219946 1.395708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197744 0.000000 3 C 2.411284 1.540505 0.000000 4 O 2.876654 2.411285 1.197746 0.000000 5 H 2.022259 1.111342 2.246146 3.309128 0.000000 6 H 3.309125 2.246146 1.111342 2.022262 2.503751 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.4928387 6.0468008 5.0067073 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1192433107 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.94D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.002061 0.023550 0.003577 Rot= 0.999990 -0.002341 0.000000 0.003817 Ang= -0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891782968 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000050296 0.000623890 0.000144223 2 6 0.000051941 -0.001139956 -0.000150215 3 6 0.000110732 0.001139697 -0.000111866 4 8 -0.000106713 -0.000624017 0.000108364 5 1 -0.000008289 -0.000002447 0.000001110 6 1 0.000002625 0.000002831 0.000008384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139956 RMS 0.000439299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913246 RMS 0.000272908 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 94 out of 101 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= -1.21D-04 DEPred=-1.22D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 9.45D-02 DXNew= 7.0933D-01 2.8363D-01 Trust test= 9.93D-01 RLast= 9.45D-02 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94557 R2 0.03925 0.21660 R3 0.02706 0.00764 0.31458 R4 -0.03249 0.05322 0.01338 0.92663 R5 0.01075 0.00507 -0.01070 0.02930 0.31481 A1 0.02479 0.00823 -0.01313 -0.00383 -0.00281 A2 0.02251 -0.01624 -0.00521 -0.00001 0.00049 A3 -0.02589 0.00061 0.00938 0.00471 0.00084 A4 -0.02032 0.01052 0.00201 0.03031 -0.01535 A5 0.00459 0.00145 -0.00002 -0.03541 0.01229 A6 0.00980 -0.01722 -0.00149 0.00721 -0.00299 D1 0.00265 0.00418 -0.00154 0.00023 0.00039 D2 -0.00626 0.00099 -0.00096 0.00798 0.00047 D3 0.00834 0.00103 -0.00003 -0.00776 -0.00014 D4 -0.00056 -0.00216 0.00055 -0.00001 -0.00005 A1 A2 A3 A4 A5 A1 0.16629 A2 -0.01164 0.16644 A3 0.02918 0.01110 0.14253 A4 -0.01851 0.00082 0.00673 0.16966 A5 0.00783 -0.00156 -0.01610 0.03082 0.14191 A6 0.00220 0.00701 -0.00002 -0.01433 0.01093 D1 -0.00319 -0.00319 -0.00504 -0.00299 -0.00455 D2 -0.01534 0.00312 0.00890 0.01347 -0.01133 D3 0.01156 -0.00499 -0.01026 -0.01716 0.01025 D4 -0.00060 0.00132 0.00368 -0.00070 0.00348 A6 D1 D2 D3 D4 A6 0.17009 D1 -0.00349 0.03980 D2 -0.00476 -0.00155 0.03469 D3 0.00269 0.00015 -0.03219 0.03582 D4 0.00142 -0.03687 -0.00027 -0.00084 0.04008 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02671 0.05444 0.09285 0.13853 0.16383 Eigenvalues --- 0.19258 0.22645 0.30355 0.32711 0.91282 Eigenvalues --- 0.974351000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.71359292D-08 EMin= 2.67060272D-02 Quartic linear search produced a step of 0.00111. Iteration 1 RMS(Cart)= 0.00034440 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26341 -0.00000 -0.00000 0.00001 0.00001 2.26342 R2 2.91113 -0.00000 0.00000 0.00001 0.00002 2.91115 R3 2.10013 -0.00000 -0.00000 -0.00003 -0.00003 2.10010 R4 2.26341 -0.00000 -0.00000 0.00002 0.00002 2.26343 R5 2.10013 -0.00000 -0.00000 -0.00005 -0.00005 2.10009 A1 2.14568 -0.00003 -0.00000 -0.00035 -0.00035 2.14533 A2 2.13334 0.00002 0.00000 0.00002 0.00002 2.13336 A3 2.00387 0.00003 -0.00000 0.00033 0.00033 2.00419 A4 2.14568 -0.00003 -0.00000 -0.00036 -0.00036 2.14532 A5 2.00387 0.00003 -0.00000 0.00034 0.00034 2.00421 A6 2.13334 0.00002 0.00000 0.00002 0.00002 2.13336 D1 -0.43982 0.00091 0.00000 0.00000 -0.00000 -0.43982 D2 2.72741 0.00031 0.00004 -0.00002 0.00002 2.72743 D3 2.72742 0.00031 0.00004 -0.00007 -0.00003 2.72739 D4 -0.38853 -0.00030 0.00009 -0.00009 -0.00000 -0.38854 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000635 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-2.275834D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1977 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5405 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1113 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1977 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1113 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.9386 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.2314 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.8131 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.9385 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.813 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2315 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -25.1999 -DE/DX = 0.0009 ! ! D2 D(1,2,3,6) 156.2691 -DE/DX = 0.0003 ! ! D3 D(5,2,3,4) 156.2697 -DE/DX = 0.0003 ! ! D4 D(5,2,3,6) -22.2613 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00931588 RMS(Int)= 0.00811240 Iteration 2 RMS(Cart)= 0.00013369 RMS(Int)= 0.00811164 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811164 Iteration 1 RMS(Cart)= 0.00232044 RMS(Int)= 0.00202796 Iteration 2 RMS(Cart)= 0.00057987 RMS(Int)= 0.00220988 Iteration 3 RMS(Cart)= 0.00014497 RMS(Int)= 0.00230598 Iteration 4 RMS(Cart)= 0.00003625 RMS(Int)= 0.00233262 Iteration 5 RMS(Cart)= 0.00000906 RMS(Int)= 0.00233944 Iteration 6 RMS(Cart)= 0.00000227 RMS(Int)= 0.00234115 Iteration 7 RMS(Cart)= 0.00000057 RMS(Int)= 0.00234158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.074568 -0.178378 1.693535 2 6 0 -0.002623 0.005412 1.191763 3 6 0 1.311235 -0.005426 1.996038 4 8 0 1.351922 0.178412 3.178910 5 1 0 0.116070 0.213737 0.106611 6 1 0 2.223661 -0.213757 1.396785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197757 0.000000 3 C 2.411115 1.540519 0.000000 4 O 2.867315 2.411115 1.197764 0.000000 5 H 2.022301 1.111325 2.246416 3.311737 0.000000 6 H 3.311741 2.246422 1.111318 2.022299 2.507836 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.3413228 6.0772285 5.0139413 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1557517869 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.90D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000690 0.008990 0.001151 Rot= 0.999999 -0.000893 -0.000000 0.001464 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891731853 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000247243 -0.000920950 -0.000138940 2 6 -0.000535972 0.004367903 0.000249234 3 6 0.000019503 -0.004363930 0.000604461 4 8 0.000010195 0.000918435 -0.000292633 5 1 0.000064213 -0.001628445 -0.000249468 6 1 0.000194818 0.001626987 -0.000172653 ------------------------------------------------------------------- Cartesian Forces: Max 0.004367903 RMS 0.001600841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002801712 RMS 0.000927781 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94557 R2 0.03925 0.21660 R3 0.02706 0.00764 0.31458 R4 -0.03249 0.05322 0.01338 0.92663 R5 0.01075 0.00507 -0.01070 0.02930 0.31481 A1 0.02479 0.00823 -0.01313 -0.00383 -0.00281 A2 0.02251 -0.01624 -0.00521 -0.00001 0.00049 A3 -0.02589 0.00061 0.00938 0.00471 0.00084 A4 -0.02032 0.01052 0.00201 0.03031 -0.01535 A5 0.00459 0.00145 -0.00002 -0.03541 0.01229 A6 0.00980 -0.01722 -0.00149 0.00721 -0.00299 D1 0.00265 0.00418 -0.00154 0.00023 0.00039 D2 -0.00626 0.00099 -0.00096 0.00798 0.00047 D3 0.00834 0.00103 -0.00003 -0.00776 -0.00014 D4 -0.00056 -0.00216 0.00055 -0.00001 -0.00005 A1 A2 A3 A4 A5 A1 0.16629 A2 -0.01164 0.16644 A3 0.02918 0.01110 0.14253 A4 -0.01851 0.00082 0.00673 0.16966 A5 0.00783 -0.00156 -0.01610 0.03082 0.14191 A6 0.00220 0.00701 -0.00002 -0.01433 0.01093 D1 -0.00319 -0.00319 -0.00504 -0.00299 -0.00455 D2 -0.01534 0.00312 0.00890 0.01347 -0.01133 D3 0.01156 -0.00499 -0.01026 -0.01716 0.01025 D4 -0.00060 0.00132 0.00368 -0.00070 0.00348 A6 D1 D2 D3 D4 A6 0.17009 D1 -0.00349 0.03980 D2 -0.00476 -0.00155 0.03469 D3 0.00269 0.00015 -0.03219 0.03582 D4 0.00142 -0.03687 -0.00027 -0.00084 0.04008 ITU= 0 Eigenvalues --- 0.02671 0.05443 0.09285 0.13841 0.16383 Eigenvalues --- 0.19270 0.22645 0.30355 0.32712 0.91282 Eigenvalues --- 0.974361000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.41144419D-04 EMin= 2.67144716D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02137098 RMS(Int)= 0.00042126 Iteration 2 RMS(Cart)= 0.00039846 RMS(Int)= 0.00013989 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013989 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26343 -0.00014 0.00000 -0.00028 -0.00028 2.26316 R2 2.91116 0.00028 0.00000 0.00184 0.00184 2.91300 R3 2.10010 -0.00005 0.00000 -0.00019 -0.00019 2.09991 R4 2.26345 -0.00015 0.00000 -0.00029 -0.00029 2.26316 R5 2.10009 -0.00005 0.00000 -0.00018 -0.00018 2.09991 A1 2.14539 -0.00018 0.00000 0.00026 0.00004 2.14542 A2 2.13342 0.00001 0.00000 0.00031 0.00009 2.13351 A3 2.00426 0.00021 0.00000 -0.00000 -0.00022 2.00403 A4 2.14537 -0.00018 0.00000 0.00027 0.00005 2.14542 A5 2.00427 0.00021 0.00000 -0.00002 -0.00024 2.00403 A6 2.13342 0.00001 0.00000 0.00031 0.00009 2.13351 D1 -0.37699 -0.00214 0.00000 0.00000 0.00000 -0.37699 D2 2.74837 0.00033 0.00000 0.03836 0.03836 2.78673 D3 2.74834 0.00033 0.00000 0.03841 0.03841 2.78675 D4 -0.40948 0.00280 0.00000 0.07677 0.07677 -0.33271 Item Value Threshold Converged? Maximum Force 0.002090 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.045885 0.001800 NO RMS Displacement 0.021353 0.001200 NO Predicted change in Energy=-1.216651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.077762 -0.162481 1.694261 2 6 0 -0.004216 0.014014 1.193642 3 6 0 1.310285 -0.014008 1.998317 4 8 0 1.352728 0.162506 3.182089 5 1 0 0.119861 0.189456 0.103391 6 1 0 2.224800 -0.189486 1.391942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197611 0.000000 3 C 2.411900 1.541492 0.000000 4 O 2.868194 2.411902 1.197613 0.000000 5 H 2.022134 1.111225 2.247053 3.316485 0.000000 6 H 3.316480 2.247052 1.111225 2.022137 2.496943 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.3533365 6.0749750 5.0081483 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1400189859 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.88D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001760 0.023686 0.003087 Rot= 0.999990 -0.002354 0.000000 0.003839 Ang= -0.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891852804 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000033210 0.000512859 0.000106723 2 6 0.000041022 -0.000933548 -0.000108053 3 6 0.000078284 0.000933226 -0.000082552 4 8 -0.000081007 -0.000513000 0.000075520 5 1 -0.000007603 -0.000004040 0.000000914 6 1 0.000002515 0.000004504 0.000007449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000933548 RMS 0.000358998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745101 RMS 0.000222845 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 95 out of 101 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= -1.21D-04 DEPred=-1.22D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 9.40D-02 DXNew= 7.0933D-01 2.8213D-01 Trust test= 9.94D-01 RLast= 9.40D-02 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94557 R2 0.03925 0.21661 R3 0.02706 0.00764 0.31458 R4 -0.03250 0.05322 0.01338 0.92662 R5 0.01074 0.00507 -0.01070 0.02930 0.31481 A1 0.02477 0.00827 -0.01313 -0.00385 -0.00282 A2 0.02252 -0.01625 -0.00521 0.00000 0.00049 A3 -0.02586 0.00057 0.00939 0.00473 0.00085 A4 -0.02034 0.01055 0.00201 0.03028 -0.01535 A5 0.00462 0.00142 -0.00002 -0.03539 0.01230 A6 0.00981 -0.01723 -0.00149 0.00722 -0.00299 D1 0.00258 0.00413 -0.00155 0.00016 0.00037 D2 -0.00626 0.00100 -0.00096 0.00798 0.00047 D3 0.00834 0.00104 -0.00003 -0.00776 -0.00014 D4 -0.00050 -0.00210 0.00056 0.00006 -0.00004 A1 A2 A3 A4 A5 A1 0.16624 A2 -0.01163 0.16644 A3 0.02923 0.01109 0.14248 A4 -0.01856 0.00083 0.00678 0.16961 A5 0.00788 -0.00157 -0.01615 0.03087 0.14186 A6 0.00221 0.00701 -0.00003 -0.01432 0.01092 D1 -0.00362 -0.00303 -0.00467 -0.00342 -0.00418 D2 -0.01533 0.00312 0.00889 0.01347 -0.01133 D3 0.01156 -0.00499 -0.01026 -0.01715 0.01025 D4 -0.00015 0.00116 0.00330 -0.00026 0.00309 A6 D1 D2 D3 D4 A6 0.17009 D1 -0.00333 0.03970 D2 -0.00476 -0.00161 0.03470 D3 0.00269 0.00009 -0.03219 0.03583 D4 0.00125 -0.03689 -0.00021 -0.00078 0.04023 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02697 0.05443 0.09261 0.13852 0.16378 Eigenvalues --- 0.19259 0.22648 0.30355 0.32711 0.91281 Eigenvalues --- 0.974351000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.20162799D-08 EMin= 2.69714253D-02 Quartic linear search produced a step of 0.00215. Iteration 1 RMS(Cart)= 0.00032431 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26316 -0.00000 -0.00000 0.00001 0.00001 2.26317 R2 2.91300 -0.00001 0.00000 -0.00001 -0.00001 2.91299 R3 2.09991 -0.00000 -0.00000 -0.00003 -0.00003 2.09988 R4 2.26316 -0.00000 -0.00000 0.00002 0.00002 2.26318 R5 2.09991 -0.00000 -0.00000 -0.00004 -0.00004 2.09987 A1 2.14542 -0.00003 0.00000 -0.00033 -0.00033 2.14509 A2 2.13351 0.00001 0.00000 0.00002 0.00002 2.13353 A3 2.00403 0.00003 -0.00000 0.00031 0.00031 2.00434 A4 2.14542 -0.00003 0.00000 -0.00034 -0.00034 2.14508 A5 2.00403 0.00003 -0.00000 0.00032 0.00032 2.00436 A6 2.13351 0.00001 0.00000 0.00001 0.00001 2.13352 D1 -0.37699 0.00075 0.00000 0.00000 -0.00000 -0.37699 D2 2.78673 0.00025 0.00008 -0.00001 0.00007 2.78681 D3 2.78675 0.00025 0.00008 -0.00006 0.00003 2.78678 D4 -0.33271 -0.00024 0.00017 -0.00007 0.00010 -0.33261 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000613 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-2.091589D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1976 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5415 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1112 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1976 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1112 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.9235 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.2411 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.8227 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.9236 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.8226 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2411 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -21.6 -DE/DX = 0.0007 ! ! D2 D(1,2,3,6) 159.6681 -DE/DX = 0.0003 ! ! D3 D(5,2,3,4) 159.669 -DE/DX = 0.0003 ! ! D4 D(5,2,3,6) -19.063 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00922562 RMS(Int)= 0.00811230 Iteration 2 RMS(Cart)= 0.00013430 RMS(Int)= 0.00811154 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811154 Iteration 1 RMS(Cart)= 0.00229889 RMS(Int)= 0.00202799 Iteration 2 RMS(Cart)= 0.00057455 RMS(Int)= 0.00220992 Iteration 3 RMS(Cart)= 0.00014365 RMS(Int)= 0.00230603 Iteration 4 RMS(Cart)= 0.00003592 RMS(Int)= 0.00233268 Iteration 5 RMS(Cart)= 0.00000898 RMS(Int)= 0.00233949 Iteration 6 RMS(Cart)= 0.00000225 RMS(Int)= 0.00234121 Iteration 7 RMS(Cart)= 0.00000056 RMS(Int)= 0.00234164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.077009 -0.150645 1.698372 2 6 0 -0.002994 0.003590 1.191416 3 6 0 1.311712 -0.003602 1.996210 4 8 0 1.348724 0.150678 3.183285 5 1 0 0.117833 0.183095 0.101478 6 1 0 2.227429 -0.183117 1.392880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197624 0.000000 3 C 2.411705 1.541492 0.000000 4 O 2.860061 2.411705 1.197631 0.000000 5 H 2.022153 1.111209 2.247268 3.318686 0.000000 6 H 3.318689 2.247273 1.111202 2.022151 2.500445 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.2246848 6.1016555 5.0145480 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1725555859 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.84D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000588 0.009098 0.000984 Rot= 0.999998 -0.000903 -0.000000 0.001481 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891788410 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000211116 -0.001032108 -0.000139734 2 6 -0.000474559 0.004570131 0.000224825 3 6 0.000013132 -0.004566601 0.000538691 4 8 0.000027709 0.001029834 -0.000260906 5 1 0.000052723 -0.001637721 -0.000215667 6 1 0.000169879 0.001636465 -0.000147209 ------------------------------------------------------------------- Cartesian Forces: Max 0.004570131 RMS 0.001667079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002858109 RMS 0.000958091 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94557 R2 0.03925 0.21661 R3 0.02706 0.00764 0.31458 R4 -0.03250 0.05322 0.01338 0.92662 R5 0.01074 0.00507 -0.01070 0.02930 0.31481 A1 0.02477 0.00827 -0.01313 -0.00385 -0.00282 A2 0.02252 -0.01625 -0.00521 0.00000 0.00049 A3 -0.02586 0.00057 0.00939 0.00473 0.00085 A4 -0.02034 0.01055 0.00201 0.03028 -0.01535 A5 0.00462 0.00142 -0.00002 -0.03539 0.01230 A6 0.00981 -0.01723 -0.00149 0.00722 -0.00299 D1 0.00258 0.00413 -0.00155 0.00016 0.00037 D2 -0.00626 0.00100 -0.00096 0.00798 0.00047 D3 0.00834 0.00104 -0.00003 -0.00776 -0.00014 D4 -0.00050 -0.00210 0.00056 0.00006 -0.00004 A1 A2 A3 A4 A5 A1 0.16624 A2 -0.01163 0.16644 A3 0.02923 0.01109 0.14248 A4 -0.01856 0.00083 0.00678 0.16961 A5 0.00788 -0.00157 -0.01615 0.03087 0.14186 A6 0.00221 0.00701 -0.00003 -0.01432 0.01092 D1 -0.00362 -0.00303 -0.00467 -0.00342 -0.00418 D2 -0.01533 0.00312 0.00889 0.01347 -0.01133 D3 0.01156 -0.00499 -0.01026 -0.01715 0.01025 D4 -0.00015 0.00116 0.00330 -0.00026 0.00309 A6 D1 D2 D3 D4 A6 0.17009 D1 -0.00333 0.03970 D2 -0.00476 -0.00161 0.03470 D3 0.00269 0.00009 -0.03219 0.03583 D4 0.00125 -0.03689 -0.00021 -0.00078 0.04023 ITU= 0 Eigenvalues --- 0.02698 0.05443 0.09261 0.13840 0.16378 Eigenvalues --- 0.19271 0.22648 0.30355 0.32712 0.91281 Eigenvalues --- 0.974361000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.40725818D-04 EMin= 2.69819332D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02124355 RMS(Int)= 0.00041669 Iteration 2 RMS(Cart)= 0.00039758 RMS(Int)= 0.00013877 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013877 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26318 -0.00012 0.00000 -0.00025 -0.00025 2.26293 R2 2.91300 0.00026 0.00000 0.00170 0.00170 2.91470 R3 2.09988 -0.00005 0.00000 -0.00016 -0.00016 2.09972 R4 2.26319 -0.00013 0.00000 -0.00026 -0.00026 2.26293 R5 2.09987 -0.00004 0.00000 -0.00015 -0.00015 2.09972 A1 2.14510 -0.00014 0.00000 0.00034 0.00012 2.14522 A2 2.13355 -0.00000 0.00000 0.00033 0.00011 2.13365 A3 2.00436 0.00018 0.00000 0.00002 -0.00020 2.00416 A4 2.14509 -0.00013 0.00000 0.00035 0.00013 2.14522 A5 2.00438 0.00018 0.00000 -0.00000 -0.00022 2.00416 A6 2.13354 -0.00000 0.00000 0.00033 0.00011 2.13365 D1 -0.31416 -0.00229 0.00000 0.00000 0.00000 -0.31416 D2 2.80775 0.00028 0.00000 0.03820 0.03820 2.84595 D3 2.80772 0.00029 0.00000 0.03825 0.03825 2.84597 D4 -0.35356 0.00286 0.00000 0.07646 0.07645 -0.27710 Item Value Threshold Converged? Maximum Force 0.002095 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.045767 0.001800 NO RMS Displacement 0.021228 0.001200 NO Predicted change in Energy=-1.214462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.079789 -0.134672 1.698893 2 6 0 -0.004391 0.012240 1.193007 3 6 0 1.310930 -0.012232 1.998184 4 8 0 1.349526 0.134696 3.186002 5 1 0 0.121040 0.158877 0.098768 6 1 0 2.228381 -0.158908 1.388788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197491 0.000000 3 C 2.412489 1.542394 0.000000 4 O 2.861053 2.412492 1.197493 0.000000 5 H 2.022019 1.111123 2.247865 3.322767 0.000000 6 H 3.322761 2.247864 1.111123 2.022021 2.491190 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.2374904 6.0987987 5.0090995 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1567712133 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.83D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001465 0.023806 0.002606 Rot= 0.999990 -0.002366 0.000000 0.003859 Ang= -0.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891909242 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000020074 0.000407780 0.000076761 2 6 0.000033747 -0.000738329 -0.000073930 3 6 0.000051300 0.000737901 -0.000059883 4 8 -0.000060185 -0.000407914 0.000049342 5 1 -0.000007181 -0.000005545 0.000000953 6 1 0.000002392 0.000006107 0.000006756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738329 RMS 0.000283593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588255 RMS 0.000176210 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 96 out of 101 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= -1.21D-04 DEPred=-1.21D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 9.37D-02 DXNew= 7.0933D-01 2.8096D-01 Trust test= 9.95D-01 RLast= 9.37D-02 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94556 R2 0.03925 0.21663 R3 0.02706 0.00764 0.31458 R4 -0.03250 0.05322 0.01338 0.92662 R5 0.01074 0.00507 -0.01070 0.02929 0.31481 A1 0.02475 0.00830 -0.01314 -0.00387 -0.00282 A2 0.02253 -0.01627 -0.00521 0.00001 0.00049 A3 -0.02585 0.00055 0.00940 0.00475 0.00086 A4 -0.02036 0.01059 0.00200 0.03026 -0.01536 A5 0.00463 0.00139 -0.00001 -0.03537 0.01230 A6 0.00981 -0.01725 -0.00149 0.00723 -0.00299 D1 0.00254 0.00402 -0.00156 0.00011 0.00036 D2 -0.00626 0.00100 -0.00096 0.00798 0.00047 D3 0.00834 0.00105 -0.00003 -0.00776 -0.00014 D4 -0.00046 -0.00197 0.00057 0.00010 -0.00003 A1 A2 A3 A4 A5 A1 0.16621 A2 -0.01163 0.16644 A3 0.02926 0.01108 0.14244 A4 -0.01859 0.00083 0.00682 0.16958 A5 0.00792 -0.00158 -0.01619 0.03091 0.14182 A6 0.00221 0.00701 -0.00004 -0.01432 0.01091 D1 -0.00402 -0.00287 -0.00432 -0.00382 -0.00383 D2 -0.01532 0.00311 0.00888 0.01348 -0.01134 D3 0.01157 -0.00500 -0.01027 -0.01714 0.01024 D4 0.00027 0.00099 0.00293 0.00017 0.00273 A6 D1 D2 D3 D4 A6 0.17009 D1 -0.00317 0.03962 D2 -0.00477 -0.00165 0.03470 D3 0.00268 0.00004 -0.03218 0.03583 D4 0.00108 -0.03691 -0.00016 -0.00072 0.04035 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02719 0.05443 0.09241 0.13851 0.16375 Eigenvalues --- 0.19260 0.22652 0.30355 0.32711 0.91280 Eigenvalues --- 0.974361000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.82986211D-08 EMin= 2.71931468D-02 Quartic linear search produced a step of 0.00312. Iteration 1 RMS(Cart)= 0.00031065 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26293 0.00000 -0.00000 0.00001 0.00001 2.26294 R2 2.91470 -0.00001 0.00001 -0.00004 -0.00004 2.91467 R3 2.09972 -0.00000 -0.00000 -0.00003 -0.00003 2.09969 R4 2.26293 -0.00000 -0.00000 0.00002 0.00002 2.26295 R5 2.09972 -0.00000 -0.00000 -0.00004 -0.00004 2.09968 A1 2.14522 -0.00003 0.00000 -0.00031 -0.00031 2.14491 A2 2.13365 0.00001 0.00000 0.00002 0.00002 2.13367 A3 2.00416 0.00003 -0.00000 0.00029 0.00029 2.00445 A4 2.14522 -0.00003 0.00000 -0.00032 -0.00032 2.14490 A5 2.00416 0.00003 -0.00000 0.00031 0.00031 2.00446 A6 2.13365 0.00001 0.00000 0.00001 0.00001 2.13366 D1 -0.31416 0.00059 0.00000 0.00000 -0.00000 -0.31416 D2 2.84595 0.00020 0.00012 0.00000 0.00012 2.84607 D3 2.84597 0.00020 0.00012 -0.00005 0.00007 2.84605 D4 -0.27710 -0.00019 0.00024 -0.00005 0.00019 -0.27691 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000595 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.990992D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1975 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5424 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1975 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1111 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.912 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.2493 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.8298 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.9122 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.8298 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2492 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -18.0 -DE/DX = 0.0006 ! ! D2 D(1,2,3,6) 163.0609 -DE/DX = 0.0002 ! ! D3 D(5,2,3,4) 163.0622 -DE/DX = 0.0002 ! ! D4 D(5,2,3,6) -15.8769 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00914632 RMS(Int)= 0.00811224 Iteration 2 RMS(Cart)= 0.00013484 RMS(Int)= 0.00811149 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811149 Iteration 1 RMS(Cart)= 0.00228023 RMS(Int)= 0.00202806 Iteration 2 RMS(Cart)= 0.00056997 RMS(Int)= 0.00221001 Iteration 3 RMS(Cart)= 0.00014252 RMS(Int)= 0.00230613 Iteration 4 RMS(Cart)= 0.00003564 RMS(Int)= 0.00233279 Iteration 5 RMS(Cart)= 0.00000891 RMS(Int)= 0.00233961 Iteration 6 RMS(Cart)= 0.00000223 RMS(Int)= 0.00234132 Iteration 7 RMS(Cart)= 0.00000056 RMS(Int)= 0.00234175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.079099 -0.122833 1.702341 2 6 0 -0.003367 0.001720 1.191162 3 6 0 1.312108 -0.001729 1.996427 4 8 0 1.346140 0.122865 3.186953 5 1 0 0.119333 0.152361 0.097173 6 1 0 2.230581 -0.152384 1.389586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197505 0.000000 3 C 2.412265 1.542380 0.000000 4 O 2.854159 2.412265 1.197511 0.000000 5 H 2.022013 1.111108 2.248026 3.324555 0.000000 6 H 3.324556 2.248031 1.111101 2.022010 2.494107 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.1309959 6.1215537 5.0146730 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1851416850 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.80D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000483 0.009190 0.000814 Rot= 0.999998 -0.000913 -0.000000 0.001496 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891832510 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000171288 -0.001135571 -0.000131237 2 6 -0.000404307 0.004759460 0.000195155 3 6 0.000007473 -0.004756394 0.000462614 4 8 0.000038597 0.001133580 -0.000221566 5 1 0.000041427 -0.001645891 -0.000182607 6 1 0.000145520 0.001644816 -0.000122359 ------------------------------------------------------------------- Cartesian Forces: Max 0.004759460 RMS 0.001729621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002910510 RMS 0.000987467 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94556 R2 0.03925 0.21663 R3 0.02706 0.00764 0.31458 R4 -0.03250 0.05322 0.01338 0.92662 R5 0.01074 0.00507 -0.01070 0.02929 0.31481 A1 0.02475 0.00830 -0.01314 -0.00387 -0.00282 A2 0.02253 -0.01627 -0.00521 0.00001 0.00049 A3 -0.02585 0.00055 0.00940 0.00475 0.00086 A4 -0.02036 0.01059 0.00200 0.03026 -0.01536 A5 0.00463 0.00139 -0.00001 -0.03537 0.01230 A6 0.00981 -0.01725 -0.00149 0.00723 -0.00299 D1 0.00254 0.00402 -0.00156 0.00011 0.00036 D2 -0.00626 0.00100 -0.00096 0.00798 0.00047 D3 0.00834 0.00105 -0.00003 -0.00776 -0.00014 D4 -0.00046 -0.00197 0.00057 0.00010 -0.00003 A1 A2 A3 A4 A5 A1 0.16621 A2 -0.01163 0.16644 A3 0.02926 0.01108 0.14244 A4 -0.01859 0.00083 0.00682 0.16958 A5 0.00792 -0.00158 -0.01619 0.03091 0.14182 A6 0.00221 0.00701 -0.00004 -0.01432 0.01091 D1 -0.00402 -0.00287 -0.00432 -0.00382 -0.00383 D2 -0.01532 0.00311 0.00888 0.01348 -0.01134 D3 0.01157 -0.00500 -0.01027 -0.01714 0.01024 D4 0.00027 0.00099 0.00293 0.00017 0.00273 A6 D1 D2 D3 D4 A6 0.17009 D1 -0.00317 0.03962 D2 -0.00477 -0.00165 0.03470 D3 0.00268 0.00004 -0.03218 0.03583 D4 0.00108 -0.03691 -0.00016 -0.00072 0.04035 ITU= 0 Eigenvalues --- 0.02721 0.05444 0.09242 0.13839 0.16375 Eigenvalues --- 0.19272 0.22652 0.30355 0.32712 0.91279 Eigenvalues --- 0.974361000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.40487887D-04 EMin= 2.72056519D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02113971 RMS(Int)= 0.00041306 Iteration 2 RMS(Cart)= 0.00039705 RMS(Int)= 0.00013790 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013790 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26296 -0.00009 0.00000 -0.00022 -0.00022 2.26273 R2 2.91468 0.00023 0.00000 0.00151 0.00151 2.91619 R3 2.09969 -0.00004 0.00000 -0.00013 -0.00013 2.09956 R4 2.26297 -0.00010 0.00000 -0.00023 -0.00023 2.26274 R5 2.09968 -0.00004 0.00000 -0.00012 -0.00012 2.09956 A1 2.14487 -0.00009 0.00000 0.00042 0.00020 2.14507 A2 2.13364 -0.00001 0.00000 0.00034 0.00013 2.13377 A3 2.00443 0.00016 0.00000 0.00004 -0.00018 2.00424 A4 2.14486 -0.00009 0.00000 0.00043 0.00021 2.14508 A5 2.00444 0.00016 0.00000 0.00002 -0.00020 2.00424 A6 2.13364 -0.00001 0.00000 0.00035 0.00013 2.13377 D1 -0.25133 -0.00243 0.00000 0.00000 0.00000 -0.25133 D2 2.86701 0.00024 0.00000 0.03808 0.03808 2.90509 D3 2.86699 0.00024 0.00000 0.03813 0.03813 2.90512 D4 -0.29786 0.00291 0.00000 0.07621 0.07621 -0.22165 Item Value Threshold Converged? Maximum Force 0.002101 0.000450 NO RMS Force 0.000695 0.000300 NO Maximum Displacement 0.045673 0.001800 NO RMS Displacement 0.021126 0.001200 NO Predicted change in Energy=-1.213200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.081451 -0.106793 1.702673 2 6 0 -0.004559 0.010412 1.192475 3 6 0 1.311479 -0.010404 1.998091 4 8 0 1.346915 0.106817 3.189202 5 1 0 0.121969 0.128192 0.094967 6 1 0 2.231343 -0.128224 1.386233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197388 0.000000 3 C 2.413022 1.543180 0.000000 4 O 2.855234 2.413026 1.197390 0.000000 5 H 2.021919 1.111038 2.248560 3.327948 0.000000 6 H 3.327942 2.248559 1.111037 2.021919 2.486479 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.1443124 6.1182378 5.0096699 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1698100245 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.79D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.001174 0.023904 0.002132 Rot= 0.999990 -0.002376 0.000000 0.003875 Ang= -0.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891953309 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000010497 0.000310417 0.000053843 2 6 0.000029583 -0.000557410 -0.000047474 3 6 0.000029604 0.000556925 -0.000043177 4 8 -0.000043988 -0.000310534 0.000029427 5 1 -0.000006983 -0.000007008 0.000001092 6 1 0.000002280 0.000007610 0.000006288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557410 RMS 0.000214158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444584 RMS 0.000133598 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 97 out of 101 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= -1.21D-04 DEPred=-1.21D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 9.33D-02 DXNew= 7.0933D-01 2.8004D-01 Trust test= 9.96D-01 RLast= 9.33D-02 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94556 R2 0.03925 0.21666 R3 0.02705 0.00764 0.31458 R4 -0.03250 0.05322 0.01337 0.92661 R5 0.01074 0.00507 -0.01070 0.02929 0.31481 A1 0.02474 0.00833 -0.01315 -0.00389 -0.00283 A2 0.02253 -0.01628 -0.00520 0.00001 0.00049 A3 -0.02584 0.00053 0.00940 0.00476 0.00086 A4 -0.02037 0.01061 0.00199 0.03025 -0.01537 A5 0.00464 0.00137 -0.00001 -0.03536 0.01231 A6 0.00982 -0.01726 -0.00148 0.00723 -0.00298 D1 0.00252 0.00384 -0.00157 0.00007 0.00035 D2 -0.00626 0.00101 -0.00096 0.00798 0.00047 D3 0.00834 0.00105 -0.00003 -0.00776 -0.00014 D4 -0.00045 -0.00178 0.00058 0.00014 -0.00002 A1 A2 A3 A4 A5 A1 0.16619 A2 -0.01163 0.16644 A3 0.02929 0.01107 0.14240 A4 -0.01861 0.00083 0.00685 0.16956 A5 0.00795 -0.00159 -0.01622 0.03094 0.14178 A6 0.00221 0.00702 -0.00005 -0.01432 0.01091 D1 -0.00439 -0.00271 -0.00398 -0.00420 -0.00349 D2 -0.01531 0.00311 0.00888 0.01349 -0.01135 D3 0.01158 -0.00500 -0.01028 -0.01713 0.01023 D4 0.00066 0.00082 0.00257 0.00057 0.00237 A6 D1 D2 D3 D4 A6 0.17009 D1 -0.00301 0.03955 D2 -0.00477 -0.00169 0.03470 D3 0.00268 -0.00000 -0.03218 0.03583 D4 0.00092 -0.03692 -0.00011 -0.00067 0.04046 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02737 0.05442 0.09227 0.13850 0.16373 Eigenvalues --- 0.19261 0.22657 0.30355 0.32712 0.91279 Eigenvalues --- 0.974361000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.56863856D-08 EMin= 2.73744802D-02 Quartic linear search produced a step of 0.00404. Iteration 1 RMS(Cart)= 0.00030260 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26273 0.00000 -0.00000 0.00001 0.00001 2.26275 R2 2.91619 -0.00002 0.00001 -0.00007 -0.00006 2.91613 R3 2.09956 -0.00000 -0.00000 -0.00003 -0.00003 2.09953 R4 2.26274 -0.00000 -0.00000 0.00002 0.00002 2.26276 R5 2.09956 -0.00000 -0.00000 -0.00004 -0.00004 2.09952 A1 2.14507 -0.00003 0.00000 -0.00029 -0.00029 2.14478 A2 2.13377 0.00001 0.00000 0.00001 0.00001 2.13378 A3 2.00424 0.00003 -0.00000 0.00028 0.00028 2.00452 A4 2.14508 -0.00003 0.00000 -0.00030 -0.00031 2.14477 A5 2.00424 0.00003 -0.00000 0.00029 0.00029 2.00454 A6 2.13377 0.00001 0.00000 0.00001 0.00001 2.13378 D1 -0.25133 0.00044 0.00000 0.00000 -0.00000 -0.25133 D2 2.90509 0.00015 0.00015 0.00001 0.00016 2.90525 D3 2.90512 0.00015 0.00015 -0.00004 0.00012 2.90523 D4 -0.22165 -0.00014 0.00031 -0.00003 0.00028 -0.22137 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000580 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-1.957450D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1974 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5432 -DE/DX = 0.0 ! ! R3 R(2,5) 1.111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1974 -DE/DX = 0.0 ! ! R5 R(3,6) 1.111 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.9036 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.256 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.8347 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.9038 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.8347 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2558 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -14.4 -DE/DX = 0.0004 ! ! D2 D(1,2,3,6) 166.4495 -DE/DX = 0.0002 ! ! D3 D(5,2,3,4) 166.4509 -DE/DX = 0.0002 ! ! D4 D(5,2,3,6) -12.6996 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00907931 RMS(Int)= 0.00811224 Iteration 2 RMS(Cart)= 0.00013530 RMS(Int)= 0.00811150 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811150 Iteration 1 RMS(Cart)= 0.00226478 RMS(Int)= 0.00202817 Iteration 2 RMS(Cart)= 0.00056621 RMS(Int)= 0.00221016 Iteration 3 RMS(Cart)= 0.00014159 RMS(Int)= 0.00230629 Iteration 4 RMS(Cart)= 0.00003541 RMS(Int)= 0.00233295 Iteration 5 RMS(Cart)= 0.00000886 RMS(Int)= 0.00233978 Iteration 6 RMS(Cart)= 0.00000221 RMS(Int)= 0.00234149 Iteration 7 RMS(Cart)= 0.00000055 RMS(Int)= 0.00234192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.080830 -0.094953 1.705452 2 6 0 -0.003730 -0.000186 1.191012 3 6 0 1.312407 0.000178 1.996682 4 8 0 1.344157 0.094985 3.189910 5 1 0 0.120587 0.121546 0.093698 6 1 0 2.233105 -0.121569 1.386888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197403 0.000000 3 C 2.412768 1.543153 0.000000 4 O 2.849606 2.412768 1.197409 0.000000 5 H 2.021887 1.111023 2.248669 3.329318 0.000000 6 H 3.329318 2.248674 1.111016 2.021883 2.488811 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.0593922 6.1369158 5.0144233 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1938409294 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.76D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000377 0.009269 0.000641 Rot= 0.999998 -0.000920 -0.000000 0.001509 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891865298 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000128119 -0.001230214 -0.000114139 2 6 -0.000325898 0.004933583 0.000160561 3 6 0.000002645 -0.004931017 0.000376979 4 8 0.000043190 0.001228576 -0.000175343 5 1 0.000030344 -0.001652806 -0.000150128 6 1 0.000121600 0.001651878 -0.000097931 ------------------------------------------------------------------- Cartesian Forces: Max 0.004933583 RMS 0.001787650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002958291 RMS 0.001015299 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94556 R2 0.03925 0.21666 R3 0.02705 0.00764 0.31458 R4 -0.03250 0.05322 0.01337 0.92661 R5 0.01074 0.00507 -0.01070 0.02929 0.31481 A1 0.02474 0.00833 -0.01315 -0.00389 -0.00283 A2 0.02253 -0.01628 -0.00520 0.00001 0.00049 A3 -0.02584 0.00053 0.00940 0.00476 0.00086 A4 -0.02037 0.01061 0.00199 0.03025 -0.01537 A5 0.00464 0.00137 -0.00001 -0.03536 0.01231 A6 0.00982 -0.01726 -0.00148 0.00723 -0.00298 D1 0.00252 0.00384 -0.00157 0.00007 0.00035 D2 -0.00626 0.00101 -0.00096 0.00798 0.00047 D3 0.00834 0.00105 -0.00003 -0.00776 -0.00014 D4 -0.00045 -0.00178 0.00058 0.00014 -0.00002 A1 A2 A3 A4 A5 A1 0.16619 A2 -0.01163 0.16644 A3 0.02929 0.01107 0.14240 A4 -0.01861 0.00083 0.00685 0.16956 A5 0.00795 -0.00159 -0.01622 0.03094 0.14178 A6 0.00221 0.00702 -0.00005 -0.01432 0.01091 D1 -0.00439 -0.00271 -0.00398 -0.00420 -0.00349 D2 -0.01531 0.00311 0.00888 0.01349 -0.01135 D3 0.01158 -0.00500 -0.01028 -0.01713 0.01023 D4 0.00066 0.00082 0.00257 0.00057 0.00237 A6 D1 D2 D3 D4 A6 0.17009 D1 -0.00301 0.03955 D2 -0.00477 -0.00169 0.03470 D3 0.00268 -0.00000 -0.03218 0.03583 D4 0.00092 -0.03692 -0.00011 -0.00067 0.04046 ITU= 0 Eigenvalues --- 0.02739 0.05444 0.09227 0.13838 0.16373 Eigenvalues --- 0.19273 0.22657 0.30355 0.32712 0.91279 Eigenvalues --- 0.974361000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.40349227D-04 EMin= 2.73888924D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02105481 RMS(Int)= 0.00041015 Iteration 2 RMS(Cart)= 0.00039667 RMS(Int)= 0.00013722 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013722 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26276 -0.00007 0.00000 -0.00019 -0.00019 2.26258 R2 2.91614 0.00020 0.00000 0.00127 0.00127 2.91740 R3 2.09953 -0.00003 0.00000 -0.00010 -0.00010 2.09943 R4 2.26278 -0.00008 0.00000 -0.00019 -0.00019 2.26258 R5 2.09952 -0.00003 0.00000 -0.00009 -0.00009 2.09943 A1 2.14470 -0.00005 0.00000 0.00049 0.00028 2.14497 A2 2.13371 -0.00002 0.00000 0.00037 0.00015 2.13386 A3 2.00445 0.00013 0.00000 0.00006 -0.00016 2.00430 A4 2.14469 -0.00005 0.00000 0.00050 0.00029 2.14497 A5 2.00447 0.00013 0.00000 0.00005 -0.00017 2.00430 A6 2.13370 -0.00002 0.00000 0.00037 0.00015 2.13386 D1 -0.18850 -0.00256 0.00000 0.00000 0.00000 -0.18850 D2 2.92620 0.00020 0.00000 0.03798 0.03798 2.96418 D3 2.92618 0.00020 0.00000 0.03803 0.03803 2.96420 D4 -0.24232 0.00296 0.00000 0.07601 0.07601 -0.16631 Item Value Threshold Converged? Maximum Force 0.002106 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.045595 0.001800 NO RMS Displacement 0.021044 0.001200 NO Predicted change in Energy=-1.212453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.082739 -0.078859 1.705612 2 6 0 -0.004706 0.008542 1.192055 3 6 0 1.311920 -0.008534 1.998030 4 8 0 1.344884 0.078883 3.191686 5 1 0 0.122660 0.097418 0.091994 6 1 0 2.233678 -0.097449 1.384265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197304 0.000000 3 C 2.413472 1.543823 0.000000 4 O 2.850728 2.413476 1.197307 0.000000 5 H 2.021837 1.110970 2.249119 3.332006 0.000000 6 H 3.332001 2.249120 1.110968 2.021835 2.482807 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.0728937 6.1333011 5.0099706 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1794796909 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.75D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000887 0.023978 0.001663 Rot= 0.999990 -0.002383 0.000000 0.003888 Ang= -0.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891986113 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000004014 0.000221128 0.000037200 2 6 0.000027866 -0.000391316 -0.000027891 3 6 0.000012889 0.000390870 -0.000031553 4 8 -0.000032037 -0.000221183 0.000015059 5 1 -0.000006954 -0.000008516 0.000001197 6 1 0.000002250 0.000009017 0.000005987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391316 RMS 0.000150802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313982 RMS 0.000095068 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 98 out of 101 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= -1.21D-04 DEPred=-1.21D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 9.31D-02 DXNew= 7.0933D-01 2.7931D-01 Trust test= 9.96D-01 RLast= 9.31D-02 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94556 R2 0.03924 0.21670 R3 0.02705 0.00764 0.31458 R4 -0.03250 0.05321 0.01337 0.92661 R5 0.01074 0.00506 -0.01070 0.02929 0.31481 A1 0.02473 0.00835 -0.01315 -0.00389 -0.00283 A2 0.02254 -0.01630 -0.00520 0.00002 0.00049 A3 -0.02583 0.00051 0.00940 0.00477 0.00086 A4 -0.02038 0.01064 0.00199 0.03024 -0.01537 A5 0.00465 0.00136 -0.00000 -0.03534 0.01231 A6 0.00982 -0.01728 -0.00148 0.00724 -0.00298 D1 0.00252 0.00362 -0.00158 0.00004 0.00034 D2 -0.00626 0.00102 -0.00096 0.00798 0.00047 D3 0.00834 0.00106 -0.00003 -0.00776 -0.00014 D4 -0.00045 -0.00153 0.00059 0.00018 -0.00001 A1 A2 A3 A4 A5 A1 0.16618 A2 -0.01163 0.16644 A3 0.02931 0.01107 0.14238 A4 -0.01862 0.00083 0.00687 0.16955 A5 0.00796 -0.00159 -0.01625 0.03096 0.14176 A6 0.00221 0.00702 -0.00005 -0.01432 0.01090 D1 -0.00474 -0.00255 -0.00364 -0.00456 -0.00315 D2 -0.01530 0.00310 0.00887 0.01351 -0.01136 D3 0.01160 -0.00501 -0.01029 -0.01712 0.01022 D4 0.00104 0.00065 0.00222 0.00095 0.00202 A6 D1 D2 D3 D4 A6 0.17009 D1 -0.00285 0.03949 D2 -0.00478 -0.00172 0.03470 D3 0.00267 -0.00004 -0.03218 0.03584 D4 0.00075 -0.03692 -0.00008 -0.00063 0.04053 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02752 0.05442 0.09216 0.13849 0.16372 Eigenvalues --- 0.19262 0.22662 0.30355 0.32712 0.91278 Eigenvalues --- 0.974361000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.39394079D-08 EMin= 2.75175543D-02 Quartic linear search produced a step of 0.00496. Iteration 1 RMS(Cart)= 0.00029973 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26258 0.00000 -0.00000 0.00002 0.00002 2.26259 R2 2.91740 -0.00002 0.00001 -0.00009 -0.00008 2.91732 R3 2.09943 -0.00000 -0.00000 -0.00003 -0.00003 2.09940 R4 2.26258 -0.00000 -0.00000 0.00002 0.00002 2.26260 R5 2.09943 -0.00000 -0.00000 -0.00004 -0.00004 2.09939 A1 2.14497 -0.00003 0.00000 -0.00028 -0.00028 2.14469 A2 2.13386 0.00001 0.00000 0.00001 0.00001 2.13387 A3 2.00430 0.00002 -0.00000 0.00027 0.00027 2.00457 A4 2.14497 -0.00003 0.00000 -0.00029 -0.00029 2.14468 A5 2.00430 0.00002 -0.00000 0.00028 0.00028 2.00458 A6 2.13386 0.00001 0.00000 0.00001 0.00001 2.13386 D1 -0.18850 0.00031 0.00000 0.00000 -0.00000 -0.18850 D2 2.96418 0.00011 0.00019 0.00001 0.00020 2.96438 D3 2.96420 0.00011 0.00019 -0.00003 0.00016 2.96436 D4 -0.16631 -0.00009 0.00038 -0.00002 0.00036 -0.16594 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000567 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-1.981485D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1973 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5438 -DE/DX = 0.0 ! ! R3 R(2,5) 1.111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1973 -DE/DX = 0.0 ! ! R5 R(3,6) 1.111 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.8979 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.2612 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.8378 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.898 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.8379 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2609 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -10.8 -DE/DX = 0.0003 ! ! D2 D(1,2,3,6) 169.8351 -DE/DX = 0.0001 ! ! D3 D(5,2,3,4) 169.8363 -DE/DX = 0.0001 ! ! D4 D(5,2,3,6) -9.5286 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00902577 RMS(Int)= 0.00811230 Iteration 2 RMS(Cart)= 0.00013566 RMS(Int)= 0.00811156 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811156 Iteration 1 RMS(Cart)= 0.00225283 RMS(Int)= 0.00202834 Iteration 2 RMS(Cart)= 0.00056334 RMS(Int)= 0.00221035 Iteration 3 RMS(Cart)= 0.00014089 RMS(Int)= 0.00230651 Iteration 4 RMS(Cart)= 0.00003524 RMS(Int)= 0.00233318 Iteration 5 RMS(Cart)= 0.00000881 RMS(Int)= 0.00234001 Iteration 6 RMS(Cart)= 0.00000220 RMS(Int)= 0.00234172 Iteration 7 RMS(Cart)= 0.00000055 RMS(Int)= 0.00234215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.082192 -0.067016 1.707715 2 6 0 -0.004073 -0.002116 1.190972 3 6 0 1.312598 0.002108 1.996969 4 8 0 1.342761 0.067048 3.192153 5 1 0 0.121607 0.090664 0.091055 6 1 0 2.234996 -0.090687 1.384778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197320 0.000000 3 C 2.413186 1.543785 0.000000 4 O 2.846388 2.413187 1.197326 0.000000 5 H 2.021778 1.110955 2.249180 3.332954 0.000000 6 H 3.332955 2.249186 1.110949 2.021774 2.484556 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.0090793 6.1477814 5.0139090 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1990254019 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.73D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000270 0.009335 0.000467 Rot= 0.999998 -0.000927 -0.000000 0.001519 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891887840 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000081991 -0.001316309 -0.000089401 2 6 -0.000240354 0.005092697 0.000121422 3 6 -0.000001258 -0.005090545 0.000282949 4 8 0.000042174 0.001315032 -0.000123105 5 1 0.000019465 -0.001658350 -0.000118083 6 1 0.000097982 0.001657474 -0.000073782 ------------------------------------------------------------------- Cartesian Forces: Max 0.005092697 RMS 0.001841227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003001474 RMS 0.001041478 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94556 R2 0.03924 0.21670 R3 0.02705 0.00764 0.31458 R4 -0.03250 0.05321 0.01337 0.92661 R5 0.01074 0.00506 -0.01070 0.02929 0.31481 A1 0.02473 0.00835 -0.01315 -0.00389 -0.00283 A2 0.02254 -0.01630 -0.00520 0.00002 0.00049 A3 -0.02583 0.00051 0.00940 0.00477 0.00086 A4 -0.02038 0.01064 0.00199 0.03024 -0.01537 A5 0.00465 0.00136 -0.00000 -0.03534 0.01231 A6 0.00982 -0.01728 -0.00148 0.00724 -0.00298 D1 0.00252 0.00362 -0.00158 0.00004 0.00034 D2 -0.00626 0.00102 -0.00096 0.00798 0.00047 D3 0.00834 0.00106 -0.00003 -0.00776 -0.00014 D4 -0.00045 -0.00153 0.00059 0.00018 -0.00001 A1 A2 A3 A4 A5 A1 0.16618 A2 -0.01163 0.16644 A3 0.02931 0.01107 0.14238 A4 -0.01862 0.00083 0.00687 0.16955 A5 0.00796 -0.00159 -0.01625 0.03096 0.14176 A6 0.00221 0.00702 -0.00005 -0.01432 0.01090 D1 -0.00474 -0.00255 -0.00364 -0.00456 -0.00315 D2 -0.01530 0.00310 0.00887 0.01351 -0.01136 D3 0.01160 -0.00501 -0.01029 -0.01712 0.01022 D4 0.00104 0.00065 0.00222 0.00095 0.00202 A6 D1 D2 D3 D4 A6 0.17009 D1 -0.00285 0.03949 D2 -0.00478 -0.00172 0.03470 D3 0.00267 -0.00004 -0.03218 0.03584 D4 0.00075 -0.03692 -0.00008 -0.00063 0.04053 ITU= 0 Eigenvalues --- 0.02753 0.05445 0.09216 0.13837 0.16372 Eigenvalues --- 0.19275 0.22662 0.30355 0.32712 0.91278 Eigenvalues --- 0.974361000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.40246283D-04 EMin= 2.75337731D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02098582 RMS(Int)= 0.00040784 Iteration 2 RMS(Cart)= 0.00039630 RMS(Int)= 0.00013668 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013668 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26261 -0.00004 0.00000 -0.00015 -0.00015 2.26246 R2 2.91733 0.00016 0.00000 0.00098 0.00098 2.91831 R3 2.09940 -0.00002 0.00000 -0.00007 -0.00007 2.09934 R4 2.26262 -0.00005 0.00000 -0.00015 -0.00015 2.26247 R5 2.09939 -0.00002 0.00000 -0.00006 -0.00006 2.09933 A1 2.14456 -0.00001 0.00000 0.00056 0.00035 2.14491 A2 2.13375 -0.00002 0.00000 0.00039 0.00017 2.13392 A3 2.00445 0.00011 0.00000 0.00009 -0.00012 2.00433 A4 2.14455 -0.00001 0.00000 0.00057 0.00036 2.14491 A5 2.00447 0.00011 0.00000 0.00008 -0.00013 2.00433 A6 2.13374 -0.00002 0.00000 0.00039 0.00017 2.13392 D1 -0.12566 -0.00267 0.00000 0.00000 0.00000 -0.12566 D2 2.98533 0.00016 0.00000 0.03791 0.03791 3.02324 D3 2.98531 0.00016 0.00000 0.03795 0.03795 3.02325 D4 -0.18689 0.00300 0.00000 0.07586 0.07585 -0.11103 Item Value Threshold Converged? Maximum Force 0.002110 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.045529 0.001800 NO RMS Displacement 0.020978 0.001200 NO Predicted change in Energy=-1.211894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.083644 -0.050883 1.707719 2 6 0 -0.004822 0.006640 1.191750 3 6 0 1.312243 -0.006634 1.997994 4 8 0 1.343419 0.050907 3.193450 5 1 0 0.123122 0.066571 0.089851 6 1 0 2.235378 -0.066601 1.382879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197242 0.000000 3 C 2.413813 1.544301 0.000000 4 O 2.847523 2.413817 1.197246 0.000000 5 H 2.021775 1.110920 2.249529 3.334921 0.000000 6 H 3.334918 2.249532 1.110919 2.021773 2.480179 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 27.0224617 6.1440214 5.0101027 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1861080719 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.72D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000602 0.024027 0.001198 Rot= 0.999990 -0.002388 0.000000 0.003896 Ang= -0.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892008690 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000217 0.000139054 0.000026042 2 6 0.000027881 -0.000238497 -0.000014471 3 6 0.000001089 0.000238054 -0.000024438 4 8 -0.000023913 -0.000138972 0.000005602 5 1 -0.000007014 -0.000010050 0.000001355 6 1 0.000002174 0.000010411 0.000005910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238497 RMS 0.000092906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194724 RMS 0.000060382 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 99 out of 101 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= -1.21D-04 DEPred=-1.21D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 9.29D-02 DXNew= 7.0933D-01 2.7873D-01 Trust test= 9.97D-01 RLast= 9.29D-02 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94556 R2 0.03923 0.21673 R3 0.02705 0.00764 0.31458 R4 -0.03250 0.05321 0.01337 0.92661 R5 0.01074 0.00506 -0.01070 0.02929 0.31481 A1 0.02472 0.00837 -0.01315 -0.00390 -0.00283 A2 0.02254 -0.01631 -0.00520 0.00002 0.00049 A3 -0.02582 0.00050 0.00941 0.00478 0.00087 A4 -0.02039 0.01066 0.00199 0.03023 -0.01537 A5 0.00466 0.00135 0.00000 -0.03534 0.01231 A6 0.00983 -0.01729 -0.00148 0.00724 -0.00298 D1 0.00254 0.00335 -0.00159 0.00001 0.00034 D2 -0.00626 0.00103 -0.00096 0.00798 0.00047 D3 0.00834 0.00107 -0.00003 -0.00776 -0.00014 D4 -0.00046 -0.00124 0.00060 0.00021 -0.00000 A1 A2 A3 A4 A5 A1 0.16618 A2 -0.01163 0.16644 A3 0.02932 0.01107 0.14235 A4 -0.01862 0.00083 0.00688 0.16955 A5 0.00798 -0.00160 -0.01627 0.03097 0.14173 A6 0.00221 0.00702 -0.00006 -0.01432 0.01090 D1 -0.00508 -0.00240 -0.00331 -0.00491 -0.00283 D2 -0.01529 0.00310 0.00886 0.01352 -0.01136 D3 0.01161 -0.00501 -0.01029 -0.01711 0.01021 D4 0.00139 0.00049 0.00188 0.00132 0.00168 A6 D1 D2 D3 D4 A6 0.17010 D1 -0.00270 0.03942 D2 -0.00478 -0.00175 0.03471 D3 0.00267 -0.00007 -0.03218 0.03584 D4 0.00059 -0.03691 -0.00005 -0.00060 0.04059 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02762 0.05442 0.09208 0.13848 0.16371 Eigenvalues --- 0.19263 0.22668 0.30355 0.32712 0.91278 Eigenvalues --- 0.974361000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.28588187D-08 EMin= 2.76239807D-02 Quartic linear search produced a step of 0.00589. Iteration 1 RMS(Cart)= 0.00030171 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26246 0.00000 -0.00000 0.00002 0.00002 2.26248 R2 2.91831 -0.00003 0.00001 -0.00011 -0.00010 2.91821 R3 2.09934 -0.00000 -0.00000 -0.00003 -0.00003 2.09931 R4 2.26247 -0.00000 -0.00000 0.00002 0.00002 2.26249 R5 2.09933 -0.00000 -0.00000 -0.00004 -0.00004 2.09930 A1 2.14491 -0.00003 0.00000 -0.00027 -0.00027 2.14464 A2 2.13392 0.00001 0.00000 0.00001 0.00001 2.13393 A3 2.00433 0.00002 -0.00000 0.00027 0.00026 2.00459 A4 2.14491 -0.00003 0.00000 -0.00028 -0.00028 2.14463 A5 2.00433 0.00002 -0.00000 0.00028 0.00027 2.00461 A6 2.13392 0.00001 0.00000 0.00001 0.00001 2.13392 D1 -0.12566 0.00019 0.00000 0.00000 -0.00000 -0.12566 D2 3.02324 0.00007 0.00022 0.00002 0.00024 3.02348 D3 3.02325 0.00007 0.00022 -0.00002 0.00020 3.02345 D4 -0.11103 -0.00005 0.00045 -0.00001 0.00044 -0.11059 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000558 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-2.055253D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1972 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5443 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1109 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1972 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1109 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.8942 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.2649 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.8395 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.8943 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.8399 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2645 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -7.2 -DE/DX = 0.0002 ! ! D2 D(1,2,3,6) 173.2186 -DE/DX = 0.0001 ! ! D3 D(5,2,3,4) 173.2196 -DE/DX = 0.0001 ! ! D4 D(5,2,3,6) -6.3618 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00898675 RMS(Int)= 0.00811243 Iteration 2 RMS(Cart)= 0.00013592 RMS(Int)= 0.00811169 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811169 Iteration 1 RMS(Cart)= 0.00224460 RMS(Int)= 0.00202855 Iteration 2 RMS(Cart)= 0.00056140 RMS(Int)= 0.00221060 Iteration 3 RMS(Cart)= 0.00014043 RMS(Int)= 0.00230679 Iteration 4 RMS(Cart)= 0.00003513 RMS(Int)= 0.00233347 Iteration 5 RMS(Cart)= 0.00000879 RMS(Int)= 0.00234030 Iteration 6 RMS(Cart)= 0.00000220 RMS(Int)= 0.00234201 Iteration 7 RMS(Cart)= 0.00000055 RMS(Int)= 0.00234244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.083174 -0.039036 1.709143 2 6 0 -0.004386 -0.004058 1.191048 3 6 0 1.312673 0.004049 1.997281 4 8 0 1.341935 0.039067 3.193677 5 1 0 0.122399 0.059734 0.089245 6 1 0 2.236248 -0.059757 1.383249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197259 0.000000 3 C 2.413495 1.544254 0.000000 4 O 2.844485 2.413496 1.197266 0.000000 5 H 2.021690 1.110906 2.249545 3.335445 0.000000 6 H 3.335446 2.249552 1.110900 2.021685 2.481347 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 26.9793902 6.1542162 5.0132303 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.2010538456 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.71D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000161 0.009387 0.000291 Rot= 0.999998 -0.000932 -0.000000 0.001528 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891900993 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000033416 -0.001395224 -0.000058147 2 6 -0.000149018 0.005239059 0.000078123 3 6 -0.000004200 -0.005237152 0.000182035 4 8 0.000036468 0.001394217 -0.000065753 5 1 0.000008737 -0.001662370 -0.000086395 6 1 0.000074598 0.001661471 -0.000049864 ------------------------------------------------------------------- Cartesian Forces: Max 0.005239059 RMS 0.001891166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003040640 RMS 0.001066340 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94556 R2 0.03923 0.21673 R3 0.02705 0.00764 0.31458 R4 -0.03250 0.05321 0.01337 0.92661 R5 0.01074 0.00506 -0.01070 0.02929 0.31481 A1 0.02472 0.00837 -0.01315 -0.00390 -0.00283 A2 0.02254 -0.01631 -0.00520 0.00002 0.00049 A3 -0.02582 0.00050 0.00941 0.00478 0.00087 A4 -0.02039 0.01066 0.00199 0.03023 -0.01537 A5 0.00466 0.00135 0.00000 -0.03534 0.01231 A6 0.00983 -0.01729 -0.00148 0.00724 -0.00298 D1 0.00254 0.00335 -0.00159 0.00001 0.00034 D2 -0.00626 0.00103 -0.00096 0.00798 0.00047 D3 0.00834 0.00107 -0.00003 -0.00776 -0.00014 D4 -0.00046 -0.00124 0.00060 0.00021 -0.00000 A1 A2 A3 A4 A5 A1 0.16618 A2 -0.01163 0.16644 A3 0.02932 0.01107 0.14235 A4 -0.01862 0.00083 0.00688 0.16955 A5 0.00798 -0.00160 -0.01627 0.03097 0.14173 A6 0.00221 0.00702 -0.00006 -0.01432 0.01090 D1 -0.00508 -0.00240 -0.00331 -0.00491 -0.00283 D2 -0.01529 0.00310 0.00886 0.01352 -0.01136 D3 0.01161 -0.00501 -0.01029 -0.01711 0.01021 D4 0.00139 0.00049 0.00188 0.00132 0.00168 A6 D1 D2 D3 D4 A6 0.17010 D1 -0.00270 0.03942 D2 -0.00478 -0.00175 0.03471 D3 0.00267 -0.00007 -0.03218 0.03584 D4 0.00059 -0.03691 -0.00005 -0.00060 0.04059 ITU= 0 Eigenvalues --- 0.02764 0.05445 0.09208 0.13836 0.16371 Eigenvalues --- 0.19276 0.22667 0.30355 0.32712 0.91278 Eigenvalues --- 0.974371000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.40134181D-04 EMin= 2.76419096D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02093088 RMS(Int)= 0.00040602 Iteration 2 RMS(Cart)= 0.00039583 RMS(Int)= 0.00013626 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013626 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26249 -0.00001 0.00000 -0.00010 -0.00010 2.26239 R2 2.91822 0.00011 0.00000 0.00065 0.00065 2.91887 R3 2.09931 -0.00001 0.00000 -0.00003 -0.00003 2.09928 R4 2.26250 -0.00002 0.00000 -0.00011 -0.00011 2.26240 R5 2.09930 -0.00001 0.00000 -0.00002 -0.00002 2.09928 A1 2.14446 0.00002 0.00000 0.00063 0.00041 2.14487 A2 2.13377 -0.00002 0.00000 0.00041 0.00020 2.13396 A3 2.00443 0.00009 0.00000 0.00013 -0.00008 2.00434 A4 2.14445 0.00002 0.00000 0.00064 0.00042 2.14487 A5 2.00445 0.00009 0.00000 0.00012 -0.00009 2.00435 A6 2.13376 -0.00002 0.00000 0.00041 0.00020 2.13396 D1 -0.06283 -0.00278 0.00000 0.00000 0.00000 -0.06283 D2 3.04442 0.00013 0.00000 0.03785 0.03785 3.08227 D3 3.04440 0.00013 0.00000 0.03788 0.03788 3.08228 D4 -0.13153 0.00304 0.00000 0.07573 0.07573 -0.05581 Item Value Threshold Converged? Maximum Force 0.002113 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.045470 0.001800 NO RMS Displacement 0.020926 0.001200 NO Predicted change in Energy=-1.211295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.084156 -0.022881 1.709002 2 6 0 -0.004899 0.004717 1.191565 3 6 0 1.312443 -0.004712 1.997978 4 8 0 1.342509 0.022906 3.194490 5 1 0 0.123358 0.035673 0.088537 6 1 0 2.236441 -0.035703 1.382071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197204 0.000000 3 C 2.414026 1.544597 0.000000 4 O 2.845606 2.414031 1.197208 0.000000 5 H 2.021737 1.110891 2.249781 3.336679 0.000000 6 H 3.336676 2.249784 1.110889 2.021735 2.478596 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 26.9924281 6.1504365 5.0101462 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1899609669 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.71D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000319 0.024050 0.000736 Rot= 0.999990 -0.002390 0.000000 0.003900 Ang= -0.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892021873 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000001396 0.000062394 0.000019692 2 6 0.000029008 -0.000095722 -0.000006681 3 6 -0.000006122 0.000095152 -0.000021050 4 8 -0.000019165 -0.000062144 0.000000385 5 1 -0.000007118 -0.000011502 0.000001648 6 1 0.000002000 0.000011821 0.000006007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095722 RMS 0.000039764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083836 RMS 0.000030059 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 100 out of 101 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= -1.21D-04 DEPred=-1.21D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 9.28D-02 DXNew= 7.0933D-01 2.7826D-01 Trust test= 9.98D-01 RLast= 9.28D-02 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94556 R2 0.03923 0.21676 R3 0.02705 0.00764 0.31458 R4 -0.03250 0.05321 0.01337 0.92661 R5 0.01074 0.00506 -0.01070 0.02929 0.31481 A1 0.02472 0.00839 -0.01315 -0.00390 -0.00283 A2 0.02254 -0.01632 -0.00520 0.00002 0.00049 A3 -0.02582 0.00050 0.00941 0.00478 0.00087 A4 -0.02039 0.01068 0.00199 0.03023 -0.01537 A5 0.00466 0.00134 0.00000 -0.03533 0.01231 A6 0.00983 -0.01730 -0.00148 0.00724 -0.00298 D1 0.00257 0.00305 -0.00160 -0.00002 0.00033 D2 -0.00626 0.00104 -0.00096 0.00798 0.00047 D3 0.00834 0.00109 -0.00003 -0.00776 -0.00014 D4 -0.00050 -0.00092 0.00061 0.00024 0.00000 A1 A2 A3 A4 A5 A1 0.16619 A2 -0.01163 0.16645 A3 0.02933 0.01106 0.14233 A4 -0.01861 0.00082 0.00688 0.16956 A5 0.00798 -0.00160 -0.01629 0.03097 0.14172 A6 0.00221 0.00702 -0.00006 -0.01433 0.01090 D1 -0.00540 -0.00225 -0.00299 -0.00524 -0.00251 D2 -0.01528 0.00309 0.00885 0.01353 -0.01137 D3 0.01162 -0.00502 -0.01030 -0.01710 0.01020 D4 0.00173 0.00033 0.00153 0.00167 0.00134 A6 D1 D2 D3 D4 A6 0.17010 D1 -0.00255 0.03935 D2 -0.00479 -0.00177 0.03471 D3 0.00266 -0.00009 -0.03217 0.03584 D4 0.00042 -0.03689 -0.00003 -0.00057 0.04062 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02770 0.05442 0.09204 0.13847 0.16371 Eigenvalues --- 0.19264 0.22672 0.30355 0.32712 0.91278 Eigenvalues --- 0.974361000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.22281347D-08 EMin= 2.76953678D-02 Quartic linear search produced a step of 0.00682. Iteration 1 RMS(Cart)= 0.00030784 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26239 0.00001 -0.00000 0.00002 0.00002 2.26241 R2 2.91887 -0.00003 0.00000 -0.00012 -0.00011 2.91875 R3 2.09928 -0.00000 -0.00000 -0.00003 -0.00003 2.09925 R4 2.26240 -0.00000 -0.00000 0.00002 0.00002 2.26242 R5 2.09928 -0.00000 -0.00000 -0.00004 -0.00004 2.09924 A1 2.14487 -0.00003 0.00000 -0.00027 -0.00026 2.14461 A2 2.13396 0.00001 0.00000 0.00001 0.00001 2.13397 A3 2.00434 0.00002 -0.00000 0.00026 0.00026 2.00460 A4 2.14487 -0.00003 0.00000 -0.00028 -0.00027 2.14460 A5 2.00435 0.00002 -0.00000 0.00027 0.00027 2.00462 A6 2.13396 0.00001 0.00000 0.00000 0.00000 2.13396 D1 -0.06283 0.00008 0.00000 0.00000 0.00000 -0.06283 D2 3.08227 0.00004 0.00026 0.00002 0.00028 3.08255 D3 3.08228 0.00003 0.00026 -0.00002 0.00024 3.08252 D4 -0.05581 -0.00001 0.00052 0.00000 0.00052 -0.05529 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-2.166842D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1972 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5446 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1109 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1972 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1109 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.8921 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.2671 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.8405 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.8922 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.8408 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2666 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -3.6 -DE/DX = 0.0001 ! ! D2 D(1,2,3,6) 176.6009 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) 176.6017 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) -3.1974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00896302 RMS(Int)= 0.00811261 Iteration 2 RMS(Cart)= 0.00013607 RMS(Int)= 0.00811188 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00811188 Iteration 1 RMS(Cart)= 0.00224028 RMS(Int)= 0.00202881 Iteration 2 RMS(Cart)= 0.00056046 RMS(Int)= 0.00221091 Iteration 3 RMS(Cart)= 0.00014022 RMS(Int)= 0.00230712 Iteration 4 RMS(Cart)= 0.00003508 RMS(Int)= 0.00233382 Iteration 5 RMS(Cart)= 0.00000878 RMS(Int)= 0.00234065 Iteration 6 RMS(Cart)= 0.00000220 RMS(Int)= 0.00234237 Iteration 7 RMS(Cart)= 0.00000055 RMS(Int)= 0.00234280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.083765 -0.011027 1.709745 2 6 0 -0.004659 -0.006002 1.191241 3 6 0 1.312624 0.005993 1.997612 4 8 0 1.341668 0.011059 3.194477 5 1 0 0.122967 0.028777 0.088268 6 1 0 2.236861 -0.028800 1.382299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197222 0.000000 3 C 2.413677 1.544542 0.000000 4 O 2.843878 2.413677 1.197228 0.000000 5 H 2.021625 1.110877 2.249755 3.336777 0.000000 6 H 3.336778 2.249763 1.110870 2.021620 2.479189 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 26.9698457 6.1562917 5.0124668 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.2002292161 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.70D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000053 0.009425 0.000114 Rot= 0.999998 -0.000936 -0.000000 0.001534 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.891905313 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000017368 -0.001469145 -0.000021420 2 6 -0.000053331 0.005376479 0.000030749 3 6 -0.000005678 -0.005374757 0.000075596 4 8 0.000026949 0.001468319 -0.000003936 5 1 -0.000001901 -0.001664734 -0.000054884 6 1 0.000051329 0.001663838 -0.000026105 ------------------------------------------------------------------- Cartesian Forces: Max 0.005376479 RMS 0.001938871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003076827 RMS 0.001090580 Search for a local minimum. Step number 1 out of a maximum of 25 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94556 R2 0.03923 0.21676 R3 0.02705 0.00764 0.31458 R4 -0.03250 0.05321 0.01337 0.92661 R5 0.01074 0.00506 -0.01070 0.02929 0.31481 A1 0.02472 0.00839 -0.01315 -0.00390 -0.00283 A2 0.02254 -0.01632 -0.00520 0.00002 0.00049 A3 -0.02582 0.00050 0.00941 0.00478 0.00087 A4 -0.02039 0.01068 0.00199 0.03023 -0.01537 A5 0.00466 0.00134 0.00000 -0.03533 0.01231 A6 0.00983 -0.01730 -0.00148 0.00724 -0.00298 D1 0.00257 0.00305 -0.00160 -0.00002 0.00033 D2 -0.00626 0.00104 -0.00096 0.00798 0.00047 D3 0.00834 0.00109 -0.00003 -0.00776 -0.00014 D4 -0.00050 -0.00092 0.00061 0.00024 0.00000 A1 A2 A3 A4 A5 A1 0.16619 A2 -0.01163 0.16645 A3 0.02933 0.01106 0.14233 A4 -0.01861 0.00082 0.00688 0.16956 A5 0.00798 -0.00160 -0.01629 0.03097 0.14172 A6 0.00221 0.00702 -0.00006 -0.01433 0.01090 D1 -0.00540 -0.00225 -0.00299 -0.00524 -0.00251 D2 -0.01528 0.00309 0.00885 0.01353 -0.01137 D3 0.01162 -0.00502 -0.01030 -0.01710 0.01020 D4 0.00173 0.00033 0.00153 0.00167 0.00134 A6 D1 D2 D3 D4 A6 0.17010 D1 -0.00255 0.03935 D2 -0.00479 -0.00177 0.03471 D3 0.00266 -0.00009 -0.03217 0.03584 D4 0.00042 -0.03689 -0.00003 -0.00057 0.04062 ITU= 0 Eigenvalues --- 0.02771 0.05446 0.09204 0.13836 0.16372 Eigenvalues --- 0.19277 0.22672 0.30355 0.32712 0.91278 Eigenvalues --- 0.974371000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.39982734D-04 EMin= 2.77149247D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02088859 RMS(Int)= 0.00040462 Iteration 2 RMS(Cart)= 0.00039518 RMS(Int)= 0.00013592 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013592 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26242 0.00001 0.00000 -0.00006 -0.00006 2.26236 R2 2.91876 0.00007 0.00000 0.00030 0.00030 2.91906 R3 2.09925 0.00000 0.00000 0.00001 0.00001 2.09926 R4 2.26243 0.00000 0.00000 -0.00006 -0.00006 2.26237 R5 2.09924 0.00001 0.00000 0.00002 0.00002 2.09926 A1 2.14438 0.00006 0.00000 0.00069 0.00048 2.14486 A2 2.13376 -0.00003 0.00000 0.00044 0.00022 2.13398 A3 2.00439 0.00007 0.00000 0.00017 -0.00004 2.00435 A4 2.14437 0.00006 0.00000 0.00070 0.00049 2.14486 A5 2.00441 0.00007 0.00000 0.00016 -0.00005 2.00436 A6 2.13375 -0.00003 0.00000 0.00044 0.00022 2.13397 D1 -0.00000 -0.00289 0.00000 0.00000 0.00000 -0.00000 D2 3.10349 0.00009 0.00000 0.03779 0.03779 3.14129 D3 3.10347 0.00010 0.00000 0.03783 0.03783 3.14130 D4 -0.07623 0.00308 0.00000 0.07563 0.07563 -0.00060 Item Value Threshold Converged? Maximum Force 0.002115 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.045414 0.001800 NO RMS Displacement 0.020887 0.001200 NO Predicted change in Energy=-1.210503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.084270 0.005130 1.709466 2 6 0 -0.004931 0.002781 1.191502 3 6 0 1.312514 -0.002776 1.997977 4 8 0 1.342147 -0.005105 3.194803 5 1 0 0.123374 0.004745 0.088057 6 1 0 2.236862 -0.004774 1.381838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197191 0.000000 3 C 2.414099 1.544699 0.000000 4 O 2.844966 2.414104 1.197195 0.000000 5 H 2.021725 1.110881 2.249868 3.337271 0.000000 6 H 3.337268 2.249871 1.110879 2.021722 2.478062 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 26.9824298 6.1525736 5.0101514 Standard basis: 6-311+G(2d,p) (5D, 7F) 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1912074031 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.70D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262294/Gau-47463.chk" B after Tr= -0.000036 0.024044 0.000275 Rot= 0.999990 -0.002390 0.000000 0.003899 Ang= -0.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=41644914. 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) = -227.892026204 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000001338 -0.000011398 0.000017645 2 6 0.000030696 0.000041757 -0.000004015 3 6 -0.000009189 -0.000042520 -0.000020882 4 8 -0.000017428 0.000011798 -0.000000969 5 1 -0.000007249 -0.000012887 0.000002013 6 1 0.000001833 0.000013250 0.000006209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042520 RMS 0.000018793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030702 RMS 0.000018129 Search for a local minimum. Step number 2 out of a maximum of 25 on scan point 101 out of 101 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= -1.21D-04 DEPred=-1.21D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 9.26D-02 DXNew= 7.0933D-01 2.7788D-01 Trust test= 9.99D-01 RLast= 9.26D-02 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.94556 R2 0.03923 0.21677 R3 0.02705 0.00764 0.31458 R4 -0.03250 0.05321 0.01337 0.92661 R5 0.01074 0.00506 -0.01070 0.02929 0.31481 A1 0.02472 0.00841 -0.01315 -0.00390 -0.00283 A2 0.02254 -0.01632 -0.00520 0.00002 0.00049 A3 -0.02582 0.00050 0.00941 0.00478 0.00087 A4 -0.02039 0.01070 0.00199 0.03023 -0.01537 A5 0.00466 0.00134 0.00000 -0.03533 0.01231 A6 0.00983 -0.01730 -0.00148 0.00724 -0.00298 D1 0.00260 0.00273 -0.00161 -0.00004 0.00033 D2 -0.00626 0.00105 -0.00096 0.00798 0.00047 D3 0.00833 0.00110 -0.00003 -0.00776 -0.00014 D4 -0.00053 -0.00058 0.00063 0.00026 0.00001 A1 A2 A3 A4 A5 A1 0.16621 A2 -0.01164 0.16645 A3 0.02933 0.01106 0.14232 A4 -0.01859 0.00082 0.00688 0.16958 A5 0.00798 -0.00160 -0.01630 0.03097 0.14170 A6 0.00220 0.00703 -0.00006 -0.01433 0.01090 D1 -0.00570 -0.00210 -0.00267 -0.00556 -0.00220 D2 -0.01527 0.00309 0.00884 0.01354 -0.01138 D3 0.01163 -0.00502 -0.01031 -0.01709 0.01019 D4 0.00206 0.00017 0.00119 0.00201 0.00101 A6 D1 D2 D3 D4 A6 0.17010 D1 -0.00240 0.03928 D2 -0.00479 -0.00178 0.03471 D3 0.00266 -0.00011 -0.03217 0.03584 D4 0.00026 -0.03685 -0.00001 -0.00055 0.04062 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02773 0.05442 0.09202 0.13846 0.16372 Eigenvalues --- 0.19265 0.22676 0.30355 0.32712 0.91278 Eigenvalues --- 0.974361000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.19443771D-08 EMin= 2.77324822D-02 Quartic linear search produced a step of 0.00776. Iteration 1 RMS(Cart)= 0.00031804 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000106 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26236 0.00001 -0.00000 0.00002 0.00002 2.26238 R2 2.91906 -0.00003 0.00000 -0.00012 -0.00012 2.91894 R3 2.09926 -0.00000 0.00000 -0.00003 -0.00003 2.09923 R4 2.26237 -0.00000 -0.00000 0.00002 0.00002 2.26239 R5 2.09926 -0.00000 0.00000 -0.00004 -0.00004 2.09922 A1 2.14486 -0.00003 0.00000 -0.00026 -0.00026 2.14460 A2 2.13398 0.00001 0.00000 0.00000 0.00000 2.13398 A3 2.00435 0.00002 -0.00000 0.00026 0.00026 2.00461 A4 2.14486 -0.00003 0.00000 -0.00027 -0.00027 2.14459 A5 2.00436 0.00002 -0.00000 0.00027 0.00027 2.00462 A6 2.13397 0.00001 0.00000 0.00000 0.00000 2.13397 D1 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 D2 3.14129 0.00000 0.00029 0.00003 0.00032 -3.14158 D3 3.14130 0.00000 0.00029 -0.00002 0.00028 3.14158 D4 -0.00060 0.00002 0.00059 0.00001 0.00060 -0.00000 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000549 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-2.313617D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1972 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5447 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1109 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1972 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1109 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.8913 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.2679 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.8407 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.8915 -DE/DX = 0.0 ! ! A5 A(2,3,6) 114.8412 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.2674 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(1,2,3,6) -180.0175 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) 179.9832 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) -0.0343 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -227.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.892026 -0.892022 -0.892009 -0.891986 -0.891953 R1 1.197181 1.197212 1.197255 1.197300 1.197380 R2 1.544614 1.544624 1.544358 1.543915 1.543272 R3 1.110877 1.110874 1.110916 1.110959 1.111023 R4 1.197182 1.197213 1.197245 1.197294 1.197379 R5 1.110877 1.110874 1.110904 1.110954 1.111023 A1 122.868792 122.873956 122.886019 122.890158 122.894577 A2 122.267357 122.265109 122.254963 122.260723 122.257897 A3 114.863851 114.860556 114.857558 114.845546 114.841395 A4 122.868861 122.874012 122.881363 122.888894 122.894626 A5 114.863752 114.860504 114.855230 114.844142 114.841190 A6 122.267387 122.265139 122.261938 122.263426 122.258022 D1 0.000000 3.599997 7.200011 10.799954 14.399943 D2 -180.000009 -176.609368 -173.232226 -169.870803 -166.485294 D3 -180.000009 -176.619299 -173.230854 -169.874173 -166.483090 D4 -0.000018 3.171336 6.336909 9.455070 12.631672 6 7 8 9 10 Eigenvalues -- -0.891909 -0.891853 -0.891783 -0.891699 -0.891600 R1 1.197482 1.197601 1.197735 1.197880 1.198033 R2 1.542490 1.541588 1.540597 1.539547 1.538470 R3 1.111109 1.111213 1.111331 1.111462 1.111602 R4 1.197482 1.197601 1.197735 1.197880 1.198033 R5 1.111110 1.111213 1.111331 1.111461 1.111602 A1 122.902512 122.913793 122.928853 122.947777 122.970251 A2 122.251525 122.243395 122.233588 122.222139 122.209115 A3 114.836547 114.829503 114.819829 114.807522 114.792991 A4 122.902417 122.913739 122.928868 122.947842 122.970321 A5 114.836852 114.829856 114.820131 114.807749 114.793180 A6 122.251280 122.243057 122.233236 122.221822 122.208838 D1 17.999933 21.599923 25.199913 28.799976 32.399973 D2 -163.096476 -159.703105 -156.303460 -152.895436 -149.476495 D3 -163.094357 -159.701230 -156.302018 -152.894480 -149.475879 D4 15.809234 18.995741 22.194609 25.410108 28.647653 11 12 13 14 15 Eigenvalues -- -0.891487 -0.891361 -0.891222 -0.891074 -0.890919 R1 1.198192 1.198355 1.198519 1.198685 1.198853 R2 1.537395 1.536347 1.535350 1.534422 1.533581 R3 1.111748 1.111896 1.112040 1.112175 1.112292 R4 1.198192 1.198355 1.198520 1.198686 1.198853 R5 1.111748 1.111896 1.112040 1.112174 1.112292 A1 122.995390 123.021595 123.046444 123.066651 123.078035 A2 122.194618 122.178843 122.162107 122.144872 122.127745 A3 114.777218 114.761857 114.749312 114.742755 114.746151 A4 122.995430 123.021602 123.046453 123.066710 123.078184 A5 114.777405 114.762049 114.749485 114.742891 114.746229 A6 122.194375 122.178631 122.161918 122.144681 122.127539 D1 35.999971 39.599969 43.199967 46.799965 50.399963 D2 -146.043362 -142.591938 -139.117382 -135.614064 -132.075246 D3 -146.042860 -142.591525 -139.117162 -135.614158 -132.075771 D4 31.913806 35.216568 38.565488 41.971813 45.449019 16 17 18 19 20 Eigenvalues -- -0.890762 -0.890607 -0.890460 -0.890329 -0.890221 R1 1.199022 1.199211 1.199329 1.199566 1.199764 R2 1.532837 1.532226 1.532337 1.531329 1.531291 R3 1.112386 1.112413 1.112290 1.112402 1.112204 R4 1.199022 1.199211 1.199327 1.199563 1.199756 R5 1.112386 1.112413 1.112294 1.112406 1.112213 A1 123.075498 123.023644 122.872518 122.867115 122.702952 A2 122.111479 122.096852 122.109417 122.080241 122.086555 A3 114.764268 114.835452 114.979260 115.019216 115.186528 A4 123.075726 123.023938 122.870370 122.866785 122.696977 A5 114.764286 114.835419 114.981660 115.020245 115.193194 A6 122.111270 122.096687 122.109053 122.080104 122.086732 D1 53.999962 57.599986 61.199979 64.799982 68.399984 D2 -128.492800 -124.767998 -121.027403 -117.247543 -113.316003 D3 -128.493744 -124.770570 -121.024197 -117.264959 -113.347975 D4 49.013495 52.861445 56.748421 60.687517 64.936039 21 22 23 24 25 Eigenvalues -- -0.890146 -0.890112 -0.890133 -0.890217 -0.890375 R1 1.199964 1.200184 1.200406 1.200678 1.200853 R2 1.531076 1.531090 1.531072 1.531204 1.531087 R3 1.112073 1.111770 1.111454 1.110977 1.110609 R4 1.199947 1.200181 1.200415 1.200645 1.200934 R5 1.112092 1.111774 1.111444 1.111010 1.110535 A1 122.514427 122.268430 121.969700 121.618580 121.260866 A2 122.090741 122.111309 122.141992 122.180629 122.242036 A3 115.380455 115.615640 115.888266 116.196346 116.473666 A4 122.507719 122.269131 121.965989 121.632315 121.218704 A5 115.387971 115.614861 115.892574 116.180049 116.522291 A6 122.091603 122.111392 122.141393 122.183071 122.236514 D1 71.999992 75.599992 79.199992 82.800016 86.400023 D2 -109.272470 -105.166543 -100.874856 -96.438738 -91.912147 D3 -109.353518 -105.167059 -100.872558 -96.448858 -91.877212 D4 69.374019 74.066407 79.052594 84.312388 89.810618 26 27 28 29 30 Eigenvalues -- -0.890613 -0.890929 -0.891322 -0.891778 -0.892285 R1 1.201203 1.201317 1.201566 1.201849 1.201946 R2 1.531064 1.531015 1.530489 1.530176 1.529526 R3 1.109985 1.109529 1.109031 1.108520 1.108135 R4 1.201081 1.201460 1.201602 1.201680 1.201914 R5 1.110098 1.109389 1.109016 1.108599 1.108151 A1 120.809318 120.537367 120.131371 119.857672 119.619611 A2 122.301754 122.385509 122.473450 122.546711 122.646109 A3 116.831156 116.961148 117.211901 117.339684 117.397214 A4 120.886272 120.420606 120.138618 119.834863 119.615511 A5 116.742903 117.092616 117.207502 117.349027 117.398197 A6 122.310284 122.376558 122.470111 122.562012 122.649796 D1 90.000034 93.600027 97.200026 100.800040 104.400044 D2 -87.234204 -82.672933 -77.994842 -73.558111 -69.116988 D3 -87.298074 -82.577027 -78.001443 -73.536890 -69.111250 D4 95.467688 101.150013 106.803688 112.104960 117.371718 31 32 33 34 35 Eigenvalues -- -0.892827 -0.893390 -0.893959 -0.894524 -0.895075 R1 1.202058 1.202159 1.202235 1.202288 1.202321 R2 1.528906 1.528285 1.527703 1.527185 1.526740 R3 1.107794 1.107510 1.107283 1.107108 1.106975 R4 1.202068 1.202171 1.202244 1.202295 1.202326 R5 1.107788 1.107505 1.107280 1.107105 1.106973 A1 119.478869 119.411952 119.408653 119.458061 119.549450 A2 122.737272 122.821393 122.899237 122.970799 123.036183 A3 117.373559 117.296587 117.179231 117.033462 116.869276 A4 119.477937 119.411345 119.407870 119.457152 119.548501 A5 117.375288 117.298235 117.180796 117.034936 116.870590 A6 122.736769 122.820587 122.898678 122.970436 123.036007 D1 108.000045 111.600044 115.200042 118.800039 122.400035 D2 -64.853574 -60.759332 -56.827051 -53.043289 -49.392592 D3 -64.851069 -60.757480 -56.825370 -53.041792 -49.391194 D4 122.295311 126.883144 131.147537 135.114880 138.816179 36 37 38 39 40 Eigenvalues -- -0.895605 -0.896109 -0.896583 -0.897026 -0.897434 R1 1.202338 1.202341 1.202334 1.202319 1.202299 R2 1.526370 1.526072 1.525839 1.525662 1.525534 R3 1.106878 1.106810 1.106767 1.106743 1.106734 R4 1.202341 1.202343 1.202334 1.202318 1.202298 R5 1.106878 1.106812 1.106769 1.106746 1.106736 A1 119.672890 119.819469 119.981297 120.151509 120.324291 A2 123.095727 123.149862 123.199043 123.243707 123.284176 A3 116.694639 116.515822 116.337759 116.164302 115.998445 A4 119.671934 119.818472 119.980252 120.150505 120.323450 A5 116.695772 116.516825 116.338665 116.165093 115.999015 A6 123.095729 123.150026 123.199332 123.244042 123.284537 D1 126.000032 129.600028 133.200025 136.800022 140.400019 D2 -45.859619 -42.430055 -39.090773 -35.830042 -32.637648 D3 -45.858268 -42.428729 -39.089543 -35.829006 -32.636837 D4 142.282081 145.541188 148.619659 151.540930 154.325495 41 42 43 44 45 Eigenvalues -- -0.897807 -0.898145 -0.898447 -0.898712 -0.898942 R1 1.202276 1.202251 1.202226 1.202201 1.202177 R2 1.525446 1.525390 1.525360 1.525349 1.525350 R3 1.106736 1.106745 1.106760 1.106778 1.106797 R4 1.202274 1.202249 1.202223 1.202198 1.202174 R5 1.106737 1.106746 1.106761 1.106778 1.106796 A1 120.494772 120.658909 120.813295 120.955150 121.082179 A2 123.320717 123.353521 123.382718 123.408408 123.430644 A3 115.842454 115.698018 115.566472 115.448766 115.345633 A4 120.494197 120.658646 120.813310 120.955374 121.082561 A5 115.842715 115.697935 115.566087 115.448170 115.344903 A6 123.321094 123.353913 123.383126 123.408814 123.431022 D1 144.000066 147.600057 151.200049 154.800041 158.400033 D2 -29.504646 -26.423149 -23.385980 -20.386652 -17.419219 D3 -29.504021 -26.422641 -23.385519 -20.386197 -17.418771 D4 156.991267 159.554153 162.028452 164.427110 166.761977 46 47 48 49 50 Eigenvalues -- -0.899136 -0.899294 -0.899417 -0.899505 -0.899558 R1 1.202156 1.202139 1.202125 1.202115 1.202108 R2 1.525360 1.525374 1.525388 1.525399 1.525407 R3 1.106815 1.106832 1.106846 1.106856 1.106862 R4 1.202153 1.202136 1.202122 1.202111 1.202105 R5 1.106814 1.106831 1.106844 1.106855 1.106862 A1 121.192490 121.284594 121.357377 121.410033 121.441941 A2 123.449454 123.464847 123.476823 123.485377 123.490501 A3 115.257649 115.185222 115.128607 115.087951 115.063409 A4 121.193000 121.285192 121.358008 121.410625 121.442409 A5 115.256830 115.184349 115.127710 115.087079 115.062633 A6 123.449787 123.465143 123.477107 123.485670 123.490818 D1 162.000027 165.600020 169.200055 172.800031 176.400008 D2 -14.478253 -11.558794 -8.656225 -5.766199 -2.884445 D3 -14.477811 -11.558329 -8.655711 -5.765627 -2.883801 D4 169.043910 171.282857 173.488009 175.668143 177.831746 51 52 53 54 55 Eigenvalues -- -0.899575 -0.899558 -0.899505 -0.899417 -0.899294 R1 1.202106 1.202108 1.202114 1.202125 1.202139 R2 1.525410 1.525407 1.525398 1.525385 1.525371 R3 1.106864 1.106861 1.106854 1.106844 1.106830 R4 1.202103 1.202105 1.202112 1.202123 1.202137 R5 1.106865 1.106863 1.106858 1.106848 1.106835 A1 121.452686 121.442149 121.410493 121.358012 121.285196 A2 123.492193 123.490447 123.485265 123.476661 123.464657 A3 115.055122 115.063113 115.087315 115.127697 115.184220 A4 121.452980 121.442283 121.410511 121.357969 121.285141 A5 115.054484 115.062608 115.086908 115.127342 115.183882 A6 123.492536 123.490810 123.485638 123.477036 123.465020 D1 179.999986 -176.400036 -172.800058 -169.200020 -165.600026 D2 -0.006788 2.870863 5.752578 8.642517 11.544879 D3 -0.006112 2.871520 5.753227 8.643185 11.545549 D4 -180.012886 -177.857581 -175.694137 -173.514278 -171.309546 56 57 58 59 60 Eigenvalues -- -0.899136 -0.898942 -0.898712 -0.898447 -0.898145 R1 1.202157 1.202177 1.202201 1.202226 1.202252 R2 1.525357 1.525347 1.525345 1.525356 1.525387 R3 1.106814 1.106797 1.106779 1.106762 1.106747 R4 1.202154 1.202175 1.202199 1.202224 1.202250 R5 1.106818 1.106800 1.106781 1.106763 1.106748 A1 121.192918 121.082448 120.955224 120.812937 120.657945 A2 123.449258 123.430448 123.408196 123.382463 123.353179 A3 115.256668 115.344649 115.447819 115.565797 115.697792 A4 121.192881 121.082447 120.955277 120.813078 120.658225 A5 115.256340 115.344342 115.447530 115.565486 115.697394 A6 123.449585 123.430710 123.408378 123.382572 123.353227 D1 -162.000031 -158.400037 -154.800044 -151.200050 -147.600057 D2 14.464053 17.404673 20.371644 23.370191 26.406161 D3 14.464709 17.405328 20.372314 23.370879 26.406889 D4 -169.071207 -166.789961 -164.455998 -162.058880 -159.586893 61 62 63 64 65 Eigenvalues -- -0.897807 -0.897434 -0.897026 -0.896583 -0.896109 R1 1.202277 1.202300 1.202320 1.202334 1.202342 R2 1.525443 1.525532 1.525662 1.525840 1.526075 R3 1.106738 1.106737 1.106747 1.106772 1.106815 R4 1.202275 1.202298 1.202318 1.202334 1.202341 R5 1.106739 1.106738 1.106747 1.106771 1.106814 A1 120.493267 120.322271 120.148974 119.978485 119.816665 A2 123.320244 123.283523 123.242825 123.197901 123.148430 A3 115.842627 115.999012 116.165252 116.338833 116.516680 A4 120.493715 120.322869 120.149645 119.979076 119.817022 A5 115.842100 115.998364 116.164560 116.338260 116.516393 A6 123.320236 123.283465 123.242721 123.197750 123.148230 D1 -144.000065 -140.400073 -136.800021 -133.200023 -129.600026 D2 29.486131 32.617241 35.807394 39.065526 42.401666 D3 29.486959 32.618203 35.808443 39.066589 42.402673 D4 -157.026845 -154.364484 -151.584143 -148.667862 -145.595636 66 67 68 69 70 Eigenvalues -- -0.895605 -0.895074 -0.894524 -0.893959 -0.893390 R1 1.202339 1.202323 1.202290 1.202229 1.202148 R2 1.526375 1.526745 1.527187 1.527674 1.528237 R3 1.106882 1.106978 1.107109 1.107313 1.107556 R4 1.202339 1.202323 1.202292 1.202234 1.202151 R5 1.106881 1.106977 1.107110 1.107311 1.107556 A1 119.670251 119.547049 119.455893 119.435267 119.446019 A2 123.094041 123.034343 122.968983 122.897847 122.818504 A3 116.694952 116.868691 117.031588 117.159793 117.270160 A4 119.670325 119.546901 119.455632 119.435514 119.450275 A5 116.695023 116.869075 117.032179 117.160210 117.266379 A6 123.093781 123.034013 122.968576 122.897216 122.818547 D1 -126.000028 -122.400031 -118.800034 -115.200027 -111.599975 D2 45.827074 49.354286 52.996992 56.870236 60.799933 D3 45.827955 49.355019 52.997609 56.870030 60.795727 D4 -142.344943 -138.890664 -135.205365 -131.059708 -126.804365 71 72 73 74 75 Eigenvalues -- -0.892827 -0.892285 -0.891778 -0.891322 -0.890930 R1 1.202051 1.201927 1.201768 1.201578 1.201371 R2 1.528866 1.529472 1.530038 1.530514 1.530860 R3 1.107827 1.108169 1.108563 1.109030 1.109526 R4 1.202059 1.201926 1.201772 1.201573 1.201385 R5 1.107816 1.108171 1.108562 1.109034 1.109503 A1 119.509913 119.646618 119.850637 120.130133 120.491128 A2 122.737406 122.648252 122.561089 122.471136 122.385277 A3 117.345328 117.366366 117.327187 117.216996 117.006918 A4 119.499328 119.643949 119.847871 120.144054 120.445077 A5 117.354503 117.369556 117.331014 117.201445 117.056639 A6 122.736278 122.648237 122.560632 122.470864 122.387119 D1 -108.000029 -104.400021 -100.800027 -97.200036 -93.600020 D2 64.854492 69.099927 73.487778 77.996582 82.657354 D3 64.876599 69.095086 73.481183 78.021515 82.565613 D4 -122.268880 -117.404966 -112.231012 -106.781867 -101.177013 76 77 78 79 80 Eigenvalues -- -0.890612 -0.890375 -0.890217 -0.890132 -0.890112 R1 1.201173 1.200916 1.200631 1.200590 1.200185 R2 1.531103 1.531095 1.531180 1.530832 1.531062 R3 1.109955 1.110596 1.111025 1.111376 1.111777 R4 1.201195 1.200834 1.200678 1.200356 1.200192 R5 1.109995 1.110610 1.110992 1.111588 1.111779 A1 120.787221 121.285809 121.609288 122.059113 122.271547 A2 122.312004 122.225806 122.183594 122.140451 122.112999 A3 116.844573 116.464462 116.202544 115.800321 115.610802 A4 120.872180 121.249264 121.616877 121.996430 122.270537 A5 116.761982 116.491218 116.197976 115.869162 115.613240 A6 122.301948 122.237791 122.180566 122.134407 122.111646 D1 -90.000021 -86.400025 -82.800009 -79.200006 -75.599984 D2 87.158596 91.941015 96.437483 100.812855 105.163387 D3 87.335355 91.858951 96.438022 100.921201 105.169585 D4 -95.506027 -89.800009 -84.324485 -79.065938 -74.067044 81 82 83 84 85 Eigenvalues -- -0.890146 -0.890221 -0.890329 -0.890461 -0.890607 R1 1.199959 1.199767 1.199569 1.199389 1.199322 R2 1.531090 1.531255 1.531515 1.531871 1.532205 R3 1.112033 1.112227 1.112324 1.112377 1.112293 R4 1.200004 1.199752 1.199557 1.199372 1.199097 R5 1.112008 1.112241 1.112345 1.112394 1.112541 A1 122.506779 122.696140 122.837173 122.932230 122.984686 A2 122.098531 122.083615 122.087799 122.090631 122.099998 A3 115.380939 115.196583 115.042682 114.937827 114.869056 A4 122.529691 122.705596 122.821952 122.935811 123.046590 A5 115.360111 115.185660 115.058107 114.933080 114.796299 A6 122.096733 122.085262 122.087526 122.092002 122.114191 D1 -71.999992 -68.399996 -64.799996 -61.199995 -57.599964 D2 109.309817 113.330284 117.233124 121.033415 124.739672 D3 109.323570 113.336898 117.231041 121.039273 124.829039 D4 -69.366622 -64.932821 -60.735839 -56.727317 -52.831325 86 87 88 89 90 Eigenvalues -- -0.890762 -0.890919 -0.891074 -0.891222 -0.891361 R1 1.199044 1.198850 1.198684 1.198521 1.198360 R2 1.532856 1.533586 1.534409 1.535317 1.536298 R3 1.112353 1.112287 1.112174 1.112042 1.111900 R4 1.199001 1.198857 1.198693 1.198527 1.198363 R5 1.112391 1.112279 1.112166 1.112037 1.111897 A1 123.069602 123.076262 123.068234 123.050577 123.027706 A2 122.110799 122.128601 122.145339 122.161928 122.178090 A3 114.772174 114.748489 114.742046 114.746602 114.757649 A4 123.064884 123.075577 123.067933 123.050303 123.027527 A5 114.772647 114.749344 114.742924 114.747264 114.758024 A6 122.115386 122.128370 122.144668 122.161475 122.177852 D1 -53.999964 -50.399966 -46.799969 -43.199971 -39.599974 D2 128.450481 132.040494 135.581040 139.084552 142.559169 D3 128.459525 132.038906 135.578504 139.082750 142.557934 D4 -49.090030 -45.520633 -42.040487 -38.632726 -35.282923 91 92 93 94 95 Eigenvalues -- -0.891487 -0.891600 -0.891699 -0.891783 -0.891853 R1 1.198199 1.198041 1.197889 1.197744 1.197611 R2 1.537332 1.538395 1.539463 1.540505 1.541492 R3 1.111754 1.111610 1.111471 1.111342 1.111225 R4 1.198201 1.198043 1.197891 1.197746 1.197613 R5 1.111753 1.111609 1.111471 1.111342 1.111225 A1 123.003013 122.978935 122.957144 122.938569 122.923546 A2 122.193369 122.207450 122.220147 122.231371 122.241080 A3 114.771900 114.786930 114.801007 114.813087 114.822717 A4 123.002889 122.978833 122.957066 122.938531 122.923600 A5 114.772057 114.786962 114.800961 114.813015 114.822619 A6 122.193310 122.207512 122.220275 122.231492 122.241141 D1 -35.999907 -32.399918 -28.799929 -25.199940 -21.599951 D2 146.010645 149.443508 152.861861 156.269144 159.668083 D3 146.009830 149.443202 152.862018 156.269655 159.668995 D4 -31.979617 -28.713372 -25.476192 -22.261262 -19.062971 96 97 98 99 100 Eigenvalues -- -0.891909 -0.891953 -0.891986 -0.892009 -0.892022 R1 1.197491 1.197388 1.197304 1.197242 1.197204 R2 1.542394 1.543180 1.543823 1.544301 1.544597 R3 1.111123 1.111038 1.110970 1.110920 1.110891 R4 1.197493 1.197390 1.197307 1.197246 1.197208 R5 1.111123 1.111037 1.110968 1.110919 1.110889 A1 122.912008 122.903620 122.897865 122.894176 122.892094 A2 122.249274 122.255967 122.261174 122.264893 122.267129 A3 114.829849 114.834720 114.837777 114.839547 114.840457 A4 122.912157 122.903790 122.897998 122.894286 122.892207 A5 114.829755 114.834722 114.837944 114.839854 114.840850 A6 122.249240 122.255814 122.260887 122.264482 122.266625 D1 -17.999961 -14.399972 -10.799983 -7.199993 -3.600004 D2 163.060915 166.449470 169.835072 173.218636 176.600886 D3 163.062223 166.450910 169.836322 173.219617 176.601717 D4 -15.876901 -12.699648 -9.528623 -6.361753 -3.197393 101 Eigenvalues -- -0.892026 R1 1.197191 R2 1.544699 R3 1.110881 R4 1.197195 R5 1.110879 A1 122.891345 A2 122.267906 A3 114.840747 A4 122.891464 A5 114.841169 A6 122.267365 D1 -0.000015 D2 -180.017549 D3 179.983225 D4 -0.034309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.084270 0.005130 1.709466 2 6 0 -0.004931 0.002781 1.191502 3 6 0 1.312514 -0.002776 1.997977 4 8 0 1.342147 -0.005105 3.194803 5 1 0 0.123374 0.004745 0.088057 6 1 0 2.236862 -0.004774 1.381838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197191 0.000000 3 C 2.414099 1.544699 0.000000 4 O 2.844966 2.414104 1.197195 0.000000 5 H 2.021725 1.110881 2.249868 3.337271 0.000000 6 H 3.337268 2.249871 1.110879 2.021722 2.478062 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H2O2 Framework group C1[X(C2H2O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 26.9824298 6.1525736 5.0101514 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.17112 -19.17111 -10.29717 -10.29697 -1.10949 Alpha occ. eigenvalues -- -1.08697 -0.72842 -0.58472 -0.54782 -0.49012 Alpha occ. eigenvalues -- -0.47320 -0.46189 -0.41027 -0.33908 -0.27997 Alpha virt. eigenvalues -- -0.13197 -0.00218 0.00462 0.02660 0.02948 Alpha virt. eigenvalues -- 0.04816 0.06920 0.07589 0.08985 0.14230 Alpha virt. eigenvalues -- 0.14236 0.16516 0.18098 0.19855 0.22599 Alpha virt. eigenvalues -- 0.23255 0.25207 0.25988 0.26353 0.29679 Alpha virt. eigenvalues -- 0.30951 0.36443 0.43970 0.44706 0.47219 Alpha virt. eigenvalues -- 0.50993 0.52927 0.55802 0.57625 0.61354 Alpha virt. eigenvalues -- 0.63774 0.71015 0.71952 0.72941 0.81402 Alpha virt. eigenvalues -- 0.81971 0.86178 0.96902 1.00742 1.04744 Alpha virt. eigenvalues -- 1.05099 1.07888 1.08004 1.11014 1.19412 Alpha virt. eigenvalues -- 1.20826 1.21809 1.37120 1.39832 1.43941 Alpha virt. eigenvalues -- 1.44694 1.55749 1.56243 1.64541 1.69415 Alpha virt. eigenvalues -- 1.75226 1.84637 1.85900 1.88903 2.11802 Alpha virt. eigenvalues -- 2.15178 2.17616 2.36812 2.43665 2.46473 Alpha virt. eigenvalues -- 2.59027 2.62748 2.64658 2.64973 2.78939 Alpha virt. eigenvalues -- 2.90211 2.93168 3.17173 3.22815 3.29068 Alpha virt. eigenvalues -- 3.30331 3.31809 3.32414 3.36753 3.49680 Alpha virt. eigenvalues -- 3.54797 3.67815 3.89151 3.94672 4.26525 Alpha virt. eigenvalues -- 4.96458 5.00114 5.00507 5.21596 5.85458 Alpha virt. eigenvalues -- 6.03456 6.72392 6.75878 6.79597 6.80149 Alpha virt. eigenvalues -- 6.91441 7.00966 7.11035 7.14331 7.17443 Alpha virt. eigenvalues -- 7.24518 23.91954 23.99510 49.87070 49.95054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.978523 0.440353 -0.083648 0.011495 -0.058288 0.005033 2 C 0.440353 4.989172 0.145223 -0.083643 0.415320 -0.101397 3 C -0.083648 0.145223 4.989189 0.440342 -0.101405 0.415313 4 O 0.011495 -0.083643 0.440342 7.978532 0.005034 -0.058284 5 H -0.058288 0.415320 -0.101405 0.005034 0.624392 0.016457 6 H 0.005033 -0.101397 0.415313 -0.058284 0.016457 0.624386 Mulliken charges: 1 1 O -0.293468 2 C 0.194972 3 C 0.194987 4 O -0.293475 5 H 0.098491 6 H 0.098492 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.293468 2 C 0.293463 3 C 0.293479 4 O -0.293475 Electronic spatial extent (au): = 698.0682 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8589 Y= -0.0000 Z= -3.0368 Tot= 3.5606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0765 YY= -21.4735 ZZ= -35.5679 XY= 0.0163 XZ= 0.3672 YZ= 0.0099 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9628 YY= 5.5658 ZZ= -8.5286 XY= 0.0163 XZ= 0.3672 YZ= 0.0099 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.0169 YYY= -0.0004 ZZZ= -179.6599 XYY= -9.4284 XXY= -0.0068 XXZ= -50.8853 XZZ= -18.7114 YZZ= 0.0594 YYZ= -41.7768 XYZ= 0.0468 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -193.1636 YYYY= -19.2296 ZZZZ= -789.6433 XXXY= 0.3103 XXXZ= -88.0326 YYYX= 0.2790 YYYZ= 0.1697 ZZZX= -133.3676 ZZZY= 0.4134 XXYY= -34.9989 XXZZ= -164.0579 YYZZ= -102.6363 XXYZ= 0.0877 YYXZ= -27.6436 ZZXY= 0.2413 N-N= 1.031912074031D+02 E-N=-7.417080340971D+02 KE= 2.271276319572D+02 B after Tr= -2.005867 0.009477 3.276707 Rot= 0.000006 0.852880 -0.001808 0.522104 Ang= 180.00 deg. Final structure in terms of initial Z-matrix: O C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,3,B5,4,A4,2,D3,0 Variables: B1=1.19719062 B2=1.54469877 B3=1.1971952 B4=1.11088101 B5=1.11087883 A1=122.89134471 A2=122.89146361 A3=122.26790584 A4=122.26736541 D1=0. 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The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 2 hours 15 minutes 52.4 seconds. Elapsed time: 0 days 0 hours 10 minutes 53.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 14:27:34 2025.