Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385773/Gau-414227.inp" -scrdir="/scratch/webmo-1704971/385773/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 414228. 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 13-Jun-2026 ****************************************** %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; ---------------- H4O2 water dimer ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O O 1 B1 H 2 B2 1 A1 H 2 B3 3 A2 1 D1 0 H 1 B4 3 A3 2 D2 0 H 1 B5 5 A4 3 D3 0 Variables: B1 2.7 B2 0.96396 B3 0.96398 B4 0.9621 B5 0.97111 A1 110.36256 A2 105.54513 A3 117.80804 A4 105.42384 D1 -118.62898 D2 -64.10207 D3 -14.79608 Add virtual bond connecting atoms H6 and O2 Dist= 3.28D+00. The following ModRedundant input section has been read: B 1 2 S 100 0.0300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.7 Scan ! ! R2 R(1,5) 0.9621 estimate D2E/DX2 ! ! R3 R(1,6) 0.9711 estimate D2E/DX2 ! ! R4 R(2,3) 0.964 estimate D2E/DX2 ! ! R5 R(2,4) 0.964 estimate D2E/DX2 ! ! R6 R(2,6) 1.7333 estimate D2E/DX2 ! ! A1 A(5,1,6) 105.4238 estimate D2E/DX2 ! ! A2 A(3,2,4) 105.5451 estimate D2E/DX2 ! ! A3 A(3,2,6) 111.1524 estimate D2E/DX2 ! ! A4 A(4,2,6) 111.5618 estimate D2E/DX2 ! ! A5 L(1,6,2,5,-1) 186.6215 estimate D2E/DX2 ! ! A6 L(1,6,2,5,-2) 182.9651 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 122.3192 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -121.7121 estimate D2E/DX2 ! ! D3 D(3,2,4,6) 120.8409 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 8 0 0.000000 0.000000 2.700000 3 1 0 0.903722 0.000000 3.035419 4 1 0 -0.397037 0.815177 3.027283 5 1 0 -0.484306 -0.765530 -0.324109 6 1 0 -0.024420 -0.069909 0.968282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.700000 0.000000 3 H 3.167094 0.963961 0.000000 4 H 3.160157 0.963984 1.535108 0.000000 5 H 0.962099 3.156870 3.714713 3.706491 0.000000 6 H 0.971110 1.733300 2.267023 2.271938 1.538070 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.8847075 7.4081492 7.4032273 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.9863507981 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= 78 RedAO= T EigKep= 1.39D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.926557902 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16613 -19.09227 -1.05640 -0.98186 -0.57438 Alpha occ. eigenvalues -- -0.51571 -0.43585 -0.36974 -0.34502 -0.28847 Alpha virt. eigenvalues -- -0.00303 0.06161 0.07856 0.12566 0.13729 Alpha virt. eigenvalues -- 0.14555 0.17605 0.18688 0.20599 0.23488 Alpha virt. eigenvalues -- 0.28022 0.30709 0.44974 0.47146 0.50562 Alpha virt. eigenvalues -- 0.59942 0.88076 0.90112 0.96026 1.00286 Alpha virt. eigenvalues -- 1.02817 1.02918 1.10088 1.10354 1.19477 Alpha virt. eigenvalues -- 1.21788 1.29530 1.30787 1.31748 1.42448 Alpha virt. eigenvalues -- 1.61910 1.65607 1.67676 1.70706 1.75511 Alpha virt. eigenvalues -- 1.93976 1.99256 2.06943 2.14349 2.20902 Alpha virt. eigenvalues -- 2.31461 2.36337 2.47303 2.50557 2.50761 Alpha virt. eigenvalues -- 2.61784 2.80491 2.94369 2.95041 3.10360 Alpha virt. eigenvalues -- 4.94473 4.96662 5.34522 5.41064 5.80299 Alpha virt. eigenvalues -- 5.89369 6.75798 6.78877 6.80819 6.83973 Alpha virt. eigenvalues -- 6.85486 6.89973 6.95377 7.02200 7.05607 Alpha virt. eigenvalues -- 7.22137 49.82902 49.92054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.125250 0.012477 -0.000999 -0.001076 0.275885 0.262488 2 O 0.012477 8.074850 0.302105 0.303512 0.002485 -0.101115 3 H -0.000999 0.302105 0.417877 -0.018354 0.000465 0.008526 4 H -0.001076 0.303512 -0.018354 0.416213 0.000464 0.008280 5 H 0.275885 0.002485 0.000465 0.000464 0.473956 -0.013169 6 H 0.262488 -0.101115 0.008526 0.008280 -0.013169 0.407906 Mulliken charges: 1 1 O -0.674026 2 O -0.594314 3 H 0.290381 4 H 0.290961 5 H 0.259915 6 H 0.427084 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.012972 2 O -0.012972 Electronic spatial extent (au): = 307.5607 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0192 Y= 0.0055 Z= 3.0318 Tot= 3.0318 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1724 YY= -12.1496 ZZ= -4.1130 XY= 0.0282 XZ= 3.3730 YZ= 5.3111 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6941 YY= -2.6713 ZZ= 5.3653 XY= 0.0282 XZ= 3.3730 YZ= 5.3111 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1952 YYY= 0.2619 ZZZ= -26.3641 XYY= -1.1291 XXY= -0.0826 XXZ= -13.0219 XZZ= 9.2588 YZZ= 14.6947 YYZ= -16.0547 XYZ= -3.1669 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.3539 YYYY= -14.5504 ZZZZ= -223.8160 XXXY= -0.0518 XXXZ= 2.6395 YYYX= -0.1588 YYYZ= 0.7858 ZZZX= 27.7539 ZZZY= 43.8358 XXYY= -4.8617 XXZZ= -38.1472 YYZZ= -46.3568 XXYZ= -0.0651 YYXZ= -2.2252 ZZXY= -8.5134 N-N= 3.798635079805D+01 E-N=-4.377960481065D+02 KE= 1.524738698241D+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 -0.000201282 -0.000686544 -0.006502759 2 8 0.000453704 0.000183402 0.006843401 3 1 0.000363327 -0.000223760 0.000313448 4 1 -0.000399763 0.000241244 0.000032234 5 1 0.000235566 0.000358678 -0.000689024 6 1 -0.000451552 0.000126980 0.000002700 ------------------------------------------------------------------- Cartesian Forces: Max 0.006843401 RMS 0.002251514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004757804 RMS 0.001582961 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.02675 R2 0.00000 0.55024 R3 0.00000 0.00000 0.53151 R4 0.00000 0.00000 0.00000 0.54630 R5 0.00000 0.00000 0.00000 0.00000 0.54625 R6 0.00000 0.00000 0.00000 0.00000 0.00000 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 R6 A1 A2 A3 A4 R6 0.06940 A1 0.00000 0.16000 A2 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.00000 0.16000 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 A5 A6 D1 D2 D3 A5 0.00230 A6 0.00000 0.00230 D1 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.01505 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00337 0.04803 0.12950 Eigenvalues --- 0.16000 0.16000 0.30245 0.54625 0.54630 Eigenvalues --- 0.550241000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.92086514D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07938616 RMS(Int)= 0.02174957 Iteration 2 RMS(Cart)= 0.03040011 RMS(Int)= 0.00637923 Iteration 3 RMS(Cart)= 0.00089561 RMS(Int)= 0.00626204 Iteration 4 RMS(Cart)= 0.00000540 RMS(Int)= 0.00626204 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00626204 Iteration 1 RMS(Cart)= 0.00249131 RMS(Int)= 0.00199596 Iteration 2 RMS(Cart)= 0.00079892 RMS(Int)= 0.00220269 Iteration 3 RMS(Cart)= 0.00025623 RMS(Int)= 0.00234473 Iteration 4 RMS(Cart)= 0.00008218 RMS(Int)= 0.00239640 Iteration 5 RMS(Cart)= 0.00002636 RMS(Int)= 0.00241355 Iteration 6 RMS(Cart)= 0.00000845 RMS(Int)= 0.00241910 Iteration 7 RMS(Cart)= 0.00000271 RMS(Int)= 0.00242089 Iteration 8 RMS(Cart)= 0.00000087 RMS(Int)= 0.00242146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.10226 0.00476 0.00000 0.00000 -0.00000 5.10226 R2 1.81810 -0.00018 0.00000 -0.00032 -0.00032 1.81778 R3 1.83513 0.00241 0.00000 0.00389 0.02346 1.85859 R4 1.82162 0.00045 0.00000 0.00082 0.00082 1.82244 R5 1.82167 0.00038 0.00000 0.00069 0.00069 1.82236 R6 3.27546 0.00244 0.00000 0.03022 0.05011 3.32558 A1 1.83999 0.00145 0.00000 0.00905 0.00905 1.84905 A2 1.84211 0.00024 0.00000 0.00336 0.00162 1.84373 A3 1.93998 0.00017 0.00000 0.00300 0.00324 1.94321 A4 1.94712 -0.00014 0.00000 0.00031 -0.00009 1.94703 A5 3.25716 0.00067 0.00000 0.26405 0.25555 3.51271 A6 3.19334 -0.00022 0.00000 -0.08402 -0.08390 3.10944 D1 2.13487 -0.00006 0.00000 0.03222 0.03027 2.16514 D2 -2.12428 0.00009 0.00000 -0.01986 -0.01791 -2.14219 D3 2.10907 0.00028 0.00000 0.00591 0.00490 2.11397 Item Value Threshold Converged? Maximum Force 0.001450 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.231257 0.001800 NO RMS Displacement 0.107390 0.001200 NO Predicted change in Energy=-5.558816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.008718 -0.005510 0.041700 2 8 0 0.005223 0.009736 2.741654 3 1 0 0.926716 0.031258 3.025287 4 1 0 -0.375255 0.847513 3.030341 5 1 0 -0.443852 -0.710974 -0.430328 6 1 0 -0.123589 -0.192285 0.998221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.699999 0.000000 3 H 3.121836 0.964396 0.000000 4 H 3.131623 0.964352 1.536693 0.000000 5 H 0.961930 3.283681 3.790863 3.796027 0.000000 6 H 0.983526 1.759819 2.293928 2.296525 1.553178 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 219.6370230 7.3811414 7.3722224 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.8562676532 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= 78 RedAO= T EigKep= 1.50D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.012870 -0.007579 0.055146 Rot= 0.999995 0.001938 0.000685 0.002507 Ang= 0.37 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.926365969 A.U. after 11 cycles NFock= 11 Conv=0.86D-09 -V/T= 2.0031 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 -0.002370098 -0.003402856 0.004884353 2 8 -0.000414610 -0.000477182 0.007407458 3 1 -0.000203563 0.000048075 -0.000551737 4 1 0.000146006 -0.000134257 -0.000462136 5 1 0.000067447 0.000088494 -0.000608917 6 1 0.002774817 0.003877726 -0.010669021 ------------------------------------------------------------------- Cartesian Forces: Max 0.010669021 RMS 0.003604568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006066635 RMS 0.002348007 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 1.92D-04 DEPred=-5.56D-05 R=-3.45D+00 Trust test=-3.45D+00 RLast= 2.77D-01 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.03786 R2 -0.00112 0.55031 R3 0.02509 0.00084 0.34978 R4 0.00238 -0.00012 -0.00321 0.54650 R5 0.00205 -0.00010 -0.00263 0.00018 0.54641 R6 -0.00827 0.00177 -0.08515 -0.00417 -0.00355 A1 0.00114 0.00028 -0.02512 -0.00075 -0.00063 A2 0.00097 -0.00003 -0.00277 0.00003 0.00003 A3 0.00126 0.00001 -0.00706 -0.00009 -0.00007 A4 0.00118 -0.00012 0.00293 0.00026 0.00023 A5 0.01351 -0.00120 0.01927 0.00249 0.00215 A6 -0.00087 0.00004 0.00172 -0.00005 -0.00005 D1 0.00049 -0.00003 -0.00022 0.00006 0.00005 D2 -0.00032 0.00002 0.00007 -0.00004 -0.00004 D3 0.00281 -0.00026 0.00493 0.00055 0.00047 R6 A1 A2 A3 A4 R6 0.05701 A1 -0.00857 0.15690 A2 -0.00211 -0.00048 0.15998 A3 -0.00370 -0.00102 -0.00010 0.15973 A4 -0.00080 0.00015 0.00011 0.00014 0.16012 A5 -0.01319 0.00008 0.00095 0.00106 0.00144 A6 0.00168 0.00034 0.00000 0.00005 -0.00010 D1 -0.00074 -0.00010 0.00002 0.00000 0.00005 D2 0.00046 0.00006 -0.00001 -0.00000 -0.00003 D3 -0.00248 0.00012 0.00022 0.00026 0.00030 A5 A6 D1 D2 D3 A5 0.01819 A6 -0.00089 0.00231 D1 0.00054 -0.00002 0.00231 D2 -0.00035 0.00001 -0.00001 0.00231 D3 0.00334 -0.00020 0.00012 -0.00008 0.01575 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.01353 0.05034 0.12754 Eigenvalues --- 0.15569 0.16003 0.30807 0.54627 0.54664 Eigenvalues --- 0.550321000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.60236891D-05 EMin= 2.28779245D-03 Quartic linear search produced a step of -0.63351. Iteration 1 RMS(Cart)= 0.05060074 RMS(Int)= 0.00348031 Iteration 2 RMS(Cart)= 0.00225446 RMS(Int)= 0.00229087 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00229087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00229087 Iteration 1 RMS(Cart)= 0.00090692 RMS(Int)= 0.00074538 Iteration 2 RMS(Cart)= 0.00029736 RMS(Int)= 0.00082342 Iteration 3 RMS(Cart)= 0.00009750 RMS(Int)= 0.00087834 Iteration 4 RMS(Cart)= 0.00003197 RMS(Int)= 0.00089881 Iteration 5 RMS(Cart)= 0.00001048 RMS(Int)= 0.00090576 Iteration 6 RMS(Cart)= 0.00000344 RMS(Int)= 0.00090807 Iteration 7 RMS(Cart)= 0.00000113 RMS(Int)= 0.00090882 Iteration 8 RMS(Cart)= 0.00000037 RMS(Int)= 0.00090907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.10226 0.00100 0.00000 0.00000 0.00000 5.10226 R2 1.81778 0.00020 0.00020 -0.00005 0.00015 1.81794 R3 1.85859 -0.00607 -0.01486 -0.00498 -0.02727 1.83133 R4 1.82244 -0.00036 -0.00052 0.00026 -0.00026 1.82218 R5 1.82236 -0.00031 -0.00044 0.00021 -0.00023 1.82213 R6 3.32558 0.00524 -0.03175 0.02057 -0.01864 3.30693 A1 1.84905 0.00107 -0.00574 0.00889 0.00315 1.85219 A2 1.84373 -0.00009 -0.00103 0.00123 0.00085 1.84458 A3 1.94321 -0.00026 -0.00205 -0.00027 -0.00240 1.94081 A4 1.94703 -0.00054 0.00006 -0.00200 -0.00177 1.94526 A5 3.51271 -0.00389 -0.16190 0.03426 -0.12563 3.38708 A6 3.10944 0.00007 0.05315 -0.08365 -0.03062 3.07882 D1 2.16514 -0.00023 -0.01918 0.00720 -0.01124 2.15390 D2 -2.14219 0.00020 0.01135 0.00153 0.01215 -2.13004 D3 2.11397 -0.00067 -0.00310 -0.00068 -0.00338 2.11059 Item Value Threshold Converged? Maximum Force 0.006528 0.000450 NO RMS Force 0.002408 0.000300 NO Maximum Displacement 0.130698 0.001800 NO RMS Displacement 0.051339 0.001200 NO Predicted change in Energy=-9.216847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.011172 -0.008500 0.023740 2 8 0 0.002122 0.005693 2.723687 3 1 0 0.917912 0.015636 3.025390 4 1 0 -0.384536 0.831604 3.036907 5 1 0 -0.460072 -0.741572 -0.383693 6 1 0 -0.088640 -0.123122 0.980844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.700000 0.000000 3 H 3.135708 0.964258 0.000000 4 H 3.153021 0.964230 1.536979 0.000000 5 H 0.962012 3.229217 3.754204 3.765780 0.000000 6 H 0.969097 1.749953 2.283105 2.286144 1.543504 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.9393912 7.3928060 7.3841544 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.9479863397 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= 78 RedAO= T EigKep= 1.43D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.015997 -0.011772 0.031390 Rot= 0.999994 0.001850 0.001350 0.002553 Ang= 0.39 deg. B after Tr= 0.003526 -0.004341 -0.023773 Rot= 0.999999 -0.000055 0.000724 0.000816 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.926616325 A.U. after 10 cycles NFock= 10 Conv=0.12D-08 -V/T= 2.0030 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 -0.000368529 -0.000424458 -0.008297513 2 8 -0.000324540 -0.000011068 0.006955718 3 1 -0.000050999 0.000044173 -0.000221282 4 1 0.000113176 -0.000029234 -0.000021223 5 1 0.000199085 0.000313050 -0.000156582 6 1 0.000431807 0.000107537 0.001740882 ------------------------------------------------------------------- Cartesian Forces: Max 0.008297513 RMS 0.002593910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005080070 RMS 0.001640157 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 Update second derivatives using D2CorX and points 2 1 3 DE= -5.84D-05 DEPred=-9.22D-05 R= 6.34D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 2.5227D-01 5.3292D-01 Trust test= 6.34D-01 RLast= 1.78D-01 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.04037 R2 -0.00150 0.55036 R3 0.05859 -0.00489 0.29837 R4 -0.00128 0.00046 -0.00485 0.54696 R5 -0.00090 0.00036 -0.00361 0.00051 0.54665 R6 -0.01918 0.00357 -0.09335 -0.00163 -0.00160 A1 -0.01105 0.00230 -0.00409 -0.00095 -0.00092 A2 -0.00194 0.00045 0.00169 -0.00001 -0.00004 A3 -0.00040 0.00026 -0.01143 0.00040 0.00031 A4 0.00372 -0.00054 0.00282 -0.00012 -0.00006 A5 0.00668 -0.00016 0.02653 0.00199 0.00167 A6 0.00205 -0.00043 0.00240 -0.00043 -0.00032 D1 0.00061 -0.00005 0.00235 -0.00019 -0.00015 D2 -0.00097 0.00012 -0.00328 0.00033 0.00026 D3 0.00051 0.00008 0.00182 0.00093 0.00076 R6 A1 A2 A3 A4 R6 0.06625 A1 -0.00673 0.14759 A2 -0.00156 -0.00256 0.15951 A3 -0.00160 0.00014 0.00017 0.16004 A4 -0.00238 0.00049 0.00016 -0.00026 0.16035 A5 -0.01164 -0.00462 -0.00020 0.00137 0.00152 A6 -0.00024 0.00063 0.00006 -0.00036 0.00018 D1 -0.00151 -0.00102 -0.00020 -0.00010 0.00024 D2 0.00175 0.00115 0.00025 0.00019 -0.00031 D3 -0.00041 0.00062 0.00032 0.00057 -0.00006 A5 A6 D1 D2 D3 A5 0.01414 A6 -0.00056 0.00261 D1 0.00006 0.00019 0.00232 D2 0.00016 -0.00029 -0.00005 0.00240 D3 0.00314 -0.00053 -0.00003 0.00016 0.01600 ITU= 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00255 0.01101 0.05057 0.12813 Eigenvalues --- 0.14795 0.16024 0.28631 0.54627 0.54726 Eigenvalues --- 0.550631000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.61776938D-05 EMin= 2.29487697D-03 Quartic linear search produced a step of -0.28501. Iteration 1 RMS(Cart)= 0.01514463 RMS(Int)= 0.00099039 Iteration 2 RMS(Cart)= 0.00055641 RMS(Int)= 0.00028797 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00028797 Iteration 1 RMS(Cart)= 0.00011227 RMS(Int)= 0.00009248 Iteration 2 RMS(Cart)= 0.00003693 RMS(Int)= 0.00010218 Iteration 3 RMS(Cart)= 0.00001215 RMS(Int)= 0.00010903 Iteration 4 RMS(Cart)= 0.00000400 RMS(Int)= 0.00011159 Iteration 5 RMS(Cart)= 0.00000131 RMS(Int)= 0.00011246 Iteration 6 RMS(Cart)= 0.00000043 RMS(Int)= 0.00011275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.10226 0.00508 -0.00000 0.00000 0.00000 5.10226 R2 1.81794 -0.00027 0.00005 -0.00041 -0.00036 1.81758 R3 1.83133 0.00331 0.00108 0.00183 0.00199 1.83332 R4 1.82218 -0.00012 -0.00016 0.00012 -0.00004 1.82214 R5 1.82213 -0.00008 -0.00013 0.00012 -0.00001 1.82212 R6 3.30693 0.00161 -0.00897 0.00026 -0.00964 3.29729 A1 1.85219 0.00055 -0.00348 0.00556 0.00209 1.85428 A2 1.84458 -0.00003 -0.00070 0.00048 -0.00009 1.84449 A3 1.94081 -0.00018 -0.00024 -0.00067 -0.00093 1.93989 A4 1.94526 0.00005 0.00053 -0.00029 0.00028 1.94554 A5 3.38708 -0.00071 -0.03703 0.01050 -0.02632 3.36076 A6 3.07882 0.00015 0.03264 0.05499 0.08763 3.16645 D1 2.15390 -0.00002 -0.00542 -0.00725 -0.01252 2.14137 D2 -2.13004 -0.00003 0.00164 -0.00916 -0.00767 -2.13771 D3 2.11059 -0.00020 -0.00043 -0.00068 -0.00103 2.10956 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.043593 0.001800 NO RMS Displacement 0.015338 0.001200 NO Predicted change in Energy=-5.958246D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001042 -0.002757 0.019424 2 8 0 0.002179 0.004376 2.719414 3 1 0 0.914202 0.012737 3.032294 4 1 0 -0.387493 0.829837 3.030056 5 1 0 -0.466400 -0.745296 -0.374572 6 1 0 -0.065571 -0.119160 0.980259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.700000 0.000000 3 H 3.148252 0.964235 0.000000 4 H 3.147710 0.964225 1.536902 0.000000 5 H 0.961821 3.217814 3.753321 3.752168 0.000000 6 H 0.970151 1.744853 2.277762 2.281643 1.545406 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.7791963 7.3949853 7.3873488 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.9539844218 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= 78 RedAO= T EigKep= 1.42D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.014593 0.008161 -0.005632 Rot= 0.999996 -0.000978 -0.001460 -0.002330 Ang= -0.33 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.926625269 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0030 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 0.000001642 -0.000152134 -0.007510121 2 8 0.000087396 -0.000121827 0.006908039 3 1 -0.000033642 0.000045557 0.000002814 4 1 0.000027041 0.000005002 -0.000121752 5 1 0.000102669 0.000141907 0.000027935 6 1 -0.000185106 0.000081495 0.000693085 ------------------------------------------------------------------- Cartesian Forces: Max 0.007510121 RMS 0.002412238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004779799 RMS 0.001514277 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 2 1 3 4 DE= -8.94D-06 DEPred=-5.96D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 9.32D-02 DXNew= 4.2426D-01 2.7968D-01 Trust test= 1.50D+00 RLast= 9.32D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.05160 R2 -0.00072 0.54780 R3 0.07041 -0.00168 0.24636 R4 -0.00239 0.00031 -0.00589 0.54702 R5 -0.00161 0.00023 -0.00423 0.00057 0.54676 R6 -0.02691 0.00127 -0.08749 -0.00098 -0.00121 A1 -0.01751 0.00831 -0.00400 0.00017 0.00061 A2 -0.00265 0.00104 0.00290 0.00007 0.00007 A3 -0.00091 -0.00073 -0.01212 0.00027 -0.00000 A4 0.00698 -0.00183 0.00514 -0.00028 0.00013 A5 0.01037 -0.00105 0.02773 0.00136 0.00113 A6 0.00237 0.00073 0.00026 -0.00028 -0.00002 D1 0.00100 0.00021 0.00287 -0.00029 -0.00032 D2 -0.00149 -0.00043 -0.00360 0.00038 0.00033 D3 -0.00000 -0.00027 -0.00006 0.00086 0.00062 R6 A1 A2 A3 A4 R6 0.06788 A1 -0.00053 0.14221 A2 -0.00116 -0.00366 0.15932 A3 -0.00174 0.00023 0.00028 0.16044 A4 -0.00510 0.00689 0.00070 -0.00212 0.16198 A5 -0.01436 -0.00461 -0.00017 0.00094 0.00137 A6 0.00064 0.00044 -0.00000 -0.00064 0.00189 D1 -0.00170 -0.00325 -0.00038 0.00036 -0.00008 D2 0.00180 0.00335 0.00045 -0.00015 -0.00052 D3 -0.00000 0.00083 0.00040 0.00073 -0.00090 A5 A6 D1 D2 D3 A5 0.01424 A6 -0.00022 0.00269 D1 0.00048 -0.00025 0.00251 D2 -0.00035 0.00007 -0.00010 0.00236 D3 0.00270 -0.00069 0.00015 0.00004 0.01602 ITU= 1 1 -1 0 Eigenvalues --- 0.00229 0.00270 0.01003 0.04977 0.12840 Eigenvalues --- 0.13980 0.16436 0.25523 0.54630 0.54728 Eigenvalues --- 0.548251000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.48061322D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72816 0.27184 Iteration 1 RMS(Cart)= 0.00362655 RMS(Int)= 0.00005146 Iteration 2 RMS(Cart)= 0.00003165 RMS(Int)= 0.00004619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004619 Iteration 1 RMS(Cart)= 0.00001852 RMS(Int)= 0.00001525 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00001685 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00001798 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.10226 0.00478 -0.00000 0.00000 0.00000 5.10226 R2 1.81758 -0.00017 0.00010 -0.00038 -0.00029 1.81729 R3 1.83332 0.00268 -0.00054 0.00204 0.00134 1.83466 R4 1.82214 -0.00003 0.00001 -0.00007 -0.00006 1.82208 R5 1.82212 -0.00005 0.00000 -0.00008 -0.00008 1.82204 R6 3.29729 0.00200 0.00262 -0.00330 -0.00083 3.29647 A1 1.85428 0.00009 -0.00057 0.00148 0.00091 1.85519 A2 1.84449 -0.00003 0.00003 -0.00049 -0.00047 1.84401 A3 1.93989 0.00006 0.00025 -0.00038 -0.00013 1.93975 A4 1.94554 -0.00020 -0.00008 -0.00125 -0.00133 1.94421 A5 3.36076 -0.00049 0.00715 -0.00489 0.00230 3.36306 A6 3.16645 -0.00009 -0.02382 -0.00188 -0.02570 3.14075 D1 2.14137 0.00003 0.00340 0.00050 0.00390 2.14527 D2 -2.13771 -0.00001 0.00208 -0.00007 0.00202 -2.13569 D3 2.10956 -0.00006 0.00028 -0.00148 -0.00120 2.10836 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000158 0.000300 YES Maximum Displacement 0.010035 0.001800 NO RMS Displacement 0.003638 0.001200 NO Predicted change in Energy=-1.948499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.003831 -0.004664 0.020040 2 8 0 0.001936 0.004147 2.720026 3 1 0 0.914896 0.013230 3.030044 4 1 0 -0.386757 0.829772 3.031333 5 1 0 -0.465067 -0.745018 -0.375964 6 1 0 -0.070881 -0.117730 0.981397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.700001 0.000000 3 H 3.144913 0.964205 0.000000 4 H 3.149083 0.964184 1.536568 0.000000 5 H 0.961670 3.219393 3.752349 3.754433 0.000000 6 H 0.970863 1.744415 2.277248 2.280301 1.546384 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.8205351 7.3950857 7.3874481 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.9526058862 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= 78 RedAO= T EigKep= 1.42D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.003998 -0.002725 0.000811 Rot= 1.000000 0.000243 0.000428 0.000650 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.926627232 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0030 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 0.000018656 -0.000012402 -0.006838621 2 8 -0.000018671 -0.000057698 0.006904684 3 1 0.000028089 -0.000001606 -0.000053126 4 1 -0.000019407 0.000039312 -0.000071357 5 1 0.000015837 0.000014983 0.000038910 6 1 -0.000024504 0.000017410 0.000019509 ------------------------------------------------------------------- Cartesian Forces: Max 0.006904684 RMS 0.002290797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004556418 RMS 0.001436625 Search for a local minimum. Step number 5 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 2 1 3 4 5 DE= -1.96D-06 DEPred=-1.95D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 4.7036D-01 7.8927D-02 Trust test= 1.01D+00 RLast= 2.63D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07704 R2 -0.00847 0.54299 R3 0.10519 0.00294 0.23637 R4 -0.00563 0.00066 -0.00895 0.54724 R5 -0.00597 0.00090 -0.00868 0.00100 0.54748 R6 -0.04505 -0.00227 -0.08785 0.00025 0.00064 A1 -0.00442 0.00932 0.01078 -0.00121 -0.00141 A2 -0.00430 -0.00127 0.00806 -0.00034 -0.00028 A3 0.00483 -0.00698 0.00463 -0.00129 -0.00211 A4 0.00983 -0.01381 0.03293 -0.00178 -0.00165 A5 0.01535 0.00081 0.02485 0.00102 0.00084 A6 -0.00055 0.00061 -0.00140 -0.00009 0.00039 D1 0.00449 -0.00124 0.00849 -0.00096 -0.00123 D2 -0.00417 0.00089 -0.00855 0.00096 0.00108 D3 0.00116 -0.00149 0.00248 0.00042 0.00007 R6 A1 A2 A3 A4 R6 0.06872 A1 -0.00422 0.14873 A2 -0.00404 -0.00359 0.15775 A3 -0.01054 0.00689 -0.00181 0.16079 A4 -0.02060 0.01818 -0.00397 -0.00762 0.14616 A5 -0.01404 -0.00448 0.00037 0.00249 0.00633 A6 0.00104 -0.00085 -0.00050 -0.00250 -0.00029 D1 -0.00453 -0.00169 -0.00080 0.00148 -0.00024 D2 0.00436 0.00222 0.00094 -0.00079 0.00001 D3 -0.00166 0.00215 -0.00018 0.00077 -0.00200 A5 A6 D1 D2 D3 A5 0.01427 A6 -0.00020 0.00290 D1 0.00078 -0.00089 0.00319 D2 -0.00067 0.00062 -0.00059 0.00269 D3 0.00274 -0.00117 0.00034 -0.00004 0.01591 ITU= 1 1 1 -1 0 Eigenvalues --- 0.00228 0.00288 0.01011 0.04497 0.12658 Eigenvalues --- 0.13928 0.15884 0.26025 0.54339 0.54636 Eigenvalues --- 0.548891000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.56079033D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08373 -0.10830 0.02456 Iteration 1 RMS(Cart)= 0.00104205 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.10226 0.00456 0.00000 0.00000 0.00000 5.10226 R2 1.81729 -0.00004 -0.00002 -0.00008 -0.00010 1.81719 R3 1.83466 0.00223 0.00006 0.00012 0.00018 1.83484 R4 1.82208 0.00001 -0.00000 0.00002 0.00001 1.82210 R5 1.82204 0.00002 -0.00001 0.00004 0.00003 1.82208 R6 3.29647 0.00221 0.00017 0.00002 0.00018 3.29665 A1 1.85519 -0.00005 0.00003 -0.00012 -0.00010 1.85509 A2 1.84401 0.00002 -0.00004 0.00003 -0.00001 1.84400 A3 1.93975 -0.00002 0.00001 -0.00071 -0.00070 1.93905 A4 1.94421 -0.00012 -0.00012 -0.00098 -0.00109 1.94312 A5 3.36306 -0.00056 0.00084 0.00049 0.00133 3.36439 A6 3.14075 -0.00001 -0.00431 -0.00015 -0.00446 3.13629 D1 2.14527 -0.00002 0.00063 -0.00103 -0.00040 2.14487 D2 -2.13569 0.00002 0.00036 -0.00203 -0.00168 -2.13737 D3 2.10836 -0.00008 -0.00008 -0.00139 -0.00146 2.10690 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.002603 0.001800 NO RMS Displacement 0.001044 0.001200 YES Predicted change in Energy=-1.738492D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.003951 -0.004594 0.020512 2 8 0 0.001705 0.003875 2.720499 3 1 0 0.915097 0.013207 3.029260 4 1 0 -0.386358 0.830092 3.031072 5 1 0 -0.464178 -0.744941 -0.376287 6 1 0 -0.072259 -0.117901 0.981818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.700001 0.000000 3 H 3.143735 0.964212 0.000000 4 H 3.148414 0.964201 1.536584 0.000000 5 H 0.961617 3.219915 3.751658 3.754581 0.000000 6 H 0.970955 1.744509 2.276858 2.279648 1.546359 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.7390511 7.3954860 7.3879483 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.9528882349 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= 78 RedAO= T EigKep= 1.42D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000161 0.000079 0.000625 Rot= 1.000000 -0.000039 0.000043 0.000020 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.926627511 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0030 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 0.000022870 0.000013671 -0.006724629 2 8 -0.000037825 -0.000037092 0.006901732 3 1 0.000022606 -0.000000352 -0.000059646 4 1 -0.000009203 0.000024820 -0.000064286 5 1 -0.000012640 -0.000024937 0.000004170 6 1 0.000014191 0.000023890 -0.000057340 ------------------------------------------------------------------- Cartesian Forces: Max 0.006901732 RMS 0.002271463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004529747 RMS 0.001428030 Search for a local minimum. Step number 6 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 2 1 3 4 5 6 DE= -2.79D-07 DEPred=-1.74D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 5.34D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08073 R2 -0.02801 0.57452 R3 0.11738 -0.03588 0.26934 R4 -0.00526 -0.00126 -0.00676 0.54735 R5 -0.00443 -0.00365 -0.00367 0.00127 0.54808 R6 -0.05460 0.01645 -0.10814 -0.00111 -0.00233 A1 0.00412 0.01115 0.01417 -0.00131 -0.00097 A2 -0.00416 -0.00310 0.00933 -0.00048 -0.00029 A3 0.01550 -0.02601 0.02543 0.00114 0.00320 A4 0.01341 -0.02211 0.03756 0.00060 0.00310 A5 0.01626 -0.00754 0.03238 0.00169 0.00228 A6 -0.00360 0.00790 -0.00892 -0.00049 -0.00056 D1 0.00481 -0.00317 0.00975 -0.00112 -0.00131 D2 -0.00385 0.00154 -0.00837 0.00126 0.00146 D3 0.00209 -0.00469 0.00545 0.00074 0.00088 R6 A1 A2 A3 A4 R6 0.07900 A1 -0.00242 0.14756 A2 -0.00516 -0.00276 0.15754 A3 -0.01691 -0.00442 -0.00029 0.13875 A4 -0.01819 0.00727 -0.00267 -0.04782 0.08793 A5 -0.01885 -0.00547 0.00014 0.00675 0.00746 A6 0.00504 -0.00138 -0.00076 -0.00716 -0.00243 D1 -0.00566 -0.00076 -0.00088 0.00321 0.00094 D2 0.00497 0.00067 0.00110 -0.00326 -0.00292 D3 -0.00281 0.00029 -0.00015 -0.00248 -0.00810 A5 A6 D1 D2 D3 A5 0.01675 A6 -0.00171 0.00444 D1 0.00046 -0.00116 0.00326 D2 -0.00006 0.00058 -0.00056 0.00255 D3 0.00328 -0.00187 0.00045 -0.00026 0.01534 ITU= 0 1 1 1 -1 0 Eigenvalues --- 0.00198 0.00336 0.00856 0.01960 0.11017 Eigenvalues --- 0.13979 0.15269 0.29524 0.54633 0.54876 Eigenvalues --- 0.582181000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-9.91061154D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.90182 -2.00000 0.15489 -0.05672 Iteration 1 RMS(Cart)= 0.00353566 RMS(Int)= 0.00002827 Iteration 2 RMS(Cart)= 0.00002255 RMS(Int)= 0.00001032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001032 Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.10226 0.00453 0.00000 0.00000 -0.00000 5.10226 R2 1.81719 0.00002 -0.00018 0.00006 -0.00012 1.81707 R3 1.83484 0.00217 0.00031 -0.00002 0.00031 1.83515 R4 1.82210 0.00000 0.00003 -0.00001 0.00002 1.82212 R5 1.82208 0.00000 0.00007 -0.00002 0.00005 1.82213 R6 3.29665 0.00224 -0.00013 0.00084 0.00073 3.29737 A1 1.85509 -0.00003 -0.00016 0.00018 0.00002 1.85511 A2 1.84400 0.00001 0.00003 -0.00017 -0.00016 1.84384 A3 1.93905 -0.00003 -0.00137 -0.00223 -0.00361 1.93545 A4 1.94312 -0.00010 -0.00193 -0.00321 -0.00515 1.93797 A5 3.36439 -0.00058 0.00081 0.00304 0.00385 3.36824 A6 3.13629 0.00000 -0.00099 -0.00558 -0.00657 3.12972 D1 2.14487 -0.00003 -0.00185 -0.00053 -0.00240 2.14247 D2 -2.13737 0.00002 -0.00382 -0.00435 -0.00815 -2.14552 D3 2.10690 -0.00009 -0.00272 -0.00458 -0.00730 2.09960 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005898 0.001800 NO RMS Displacement 0.003547 0.001200 NO Predicted change in Energy=-4.515549D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.003171 -0.003504 0.022520 2 8 0 0.000695 0.002404 2.722512 3 1 0 0.915595 0.013151 3.026768 4 1 0 -0.384918 0.831421 3.028737 5 1 0 -0.461205 -0.744567 -0.377183 6 1 0 -0.075380 -0.119167 0.983521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.699999 0.000000 3 H 3.139793 0.964225 0.000000 4 H 3.144051 0.964230 1.536523 0.000000 5 H 0.961552 3.221711 3.749213 3.753645 0.000000 6 H 0.971118 1.744895 2.274730 2.276476 1.546447 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.3400478 7.3974938 7.3904891 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.9552269137 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= 78 RedAO= T EigKep= 1.42D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001173 0.001464 0.002661 Rot= 1.000000 -0.000318 0.000002 -0.000222 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.926628355 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0030 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 0.000030864 0.000055811 -0.006552394 2 8 -0.000056117 0.000000938 0.006861154 3 1 0.000019696 -0.000001912 -0.000052934 4 1 -0.000002774 0.000005215 -0.000036970 5 1 -0.000052335 -0.000073390 -0.000033990 6 1 0.000060667 0.000013337 -0.000184866 ------------------------------------------------------------------- Cartesian Forces: Max 0.006861154 RMS 0.002236918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004484373 RMS 0.001413931 Search for a local minimum. Step number 7 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 2 1 3 4 5 6 7 DE= -8.44D-07 DEPred=-4.52D-07 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.50D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08233 R2 -0.03625 0.59334 R3 0.11958 -0.04985 0.27199 R4 -0.00623 0.00073 -0.00925 0.54730 R5 -0.00420 -0.00471 -0.00372 0.00112 0.54819 R6 -0.05730 0.02503 -0.11256 0.00017 -0.00251 A1 0.01052 0.00580 0.02143 -0.00168 -0.00042 A2 -0.00161 -0.00594 0.01427 -0.00057 -0.00007 A3 0.01298 -0.02055 0.01790 -0.00008 0.00225 A4 0.00554 -0.00732 0.01903 0.00043 0.00183 A5 0.01318 -0.00201 0.02487 0.00116 0.00150 A6 -0.00423 0.00985 -0.00976 -0.00001 -0.00051 D1 0.00607 -0.00438 0.01242 -0.00129 -0.00135 D2 -0.00633 0.00479 -0.01368 0.00136 0.00128 D3 -0.00078 0.00181 -0.00111 0.00058 0.00020 R6 A1 A2 A3 A4 R6 0.08243 A1 -0.00545 0.15014 A2 -0.00738 -0.00217 0.15768 A3 -0.01256 -0.00427 -0.00059 0.12333 A4 -0.00775 0.00725 -0.00451 -0.06423 0.07505 A5 -0.01529 -0.00596 0.00079 0.00192 0.00369 A6 0.00575 -0.00247 -0.00133 -0.00523 0.00096 D1 -0.00685 -0.00056 -0.00071 0.00261 -0.00081 D2 0.00750 0.00011 0.00080 -0.00401 -0.00178 D3 0.00090 -0.00100 -0.00066 -0.00717 -0.01074 A5 A6 D1 D2 D3 A5 0.01474 A6 -0.00039 0.00453 D1 0.00073 -0.00143 0.00351 D2 -0.00090 0.00131 -0.00094 0.00300 D3 0.00220 -0.00055 0.00007 -0.00003 0.01485 ITU= 0 0 1 1 1 -1 0 Eigenvalues --- 0.00177 0.00361 0.00560 0.01244 0.10792 Eigenvalues --- 0.14062 0.15489 0.29288 0.54630 0.54896 Eigenvalues --- 0.603701000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.03697703D-06. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.43727 -2.00000 1.56273 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00439817 RMS(Int)= 0.00003234 Iteration 2 RMS(Cart)= 0.00002368 RMS(Int)= 0.00001492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001492 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.10226 0.00448 -0.00000 0.00000 0.00000 5.10226 R2 1.81707 0.00010 0.00010 -0.00008 0.00002 1.81709 R3 1.83515 0.00208 -0.00014 0.00008 -0.00006 1.83508 R4 1.82212 0.00000 -0.00001 0.00005 0.00004 1.82216 R5 1.82213 -0.00001 -0.00003 0.00007 0.00005 1.82218 R6 3.29737 0.00228 0.00004 0.00117 0.00120 3.29858 A1 1.85511 -0.00001 0.00016 0.00004 0.00021 1.85532 A2 1.84384 0.00000 -0.00006 -0.00014 -0.00023 1.84361 A3 1.93545 -0.00004 -0.00048 -0.00494 -0.00544 1.93000 A4 1.93797 -0.00005 -0.00054 -0.00681 -0.00737 1.93060 A5 3.36824 -0.00060 -0.00039 0.00462 0.00423 3.37247 A6 3.12972 0.00002 0.00410 -0.00293 0.00117 3.13089 D1 2.14247 -0.00003 -0.00042 -0.00126 -0.00171 2.14077 D2 -2.14552 0.00003 -0.00095 -0.00868 -0.00960 -2.15512 D3 2.09960 -0.00007 -0.00091 -0.00977 -0.01067 2.08892 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.007932 0.001800 NO RMS Displacement 0.004407 0.001200 NO Predicted change in Energy=-5.167967D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001681 -0.001747 0.025302 2 8 0 -0.000595 0.000162 2.725300 3 1 0 0.916101 0.013451 3.024060 4 1 0 -0.383483 0.833013 3.024540 5 1 0 -0.458427 -0.743511 -0.378040 6 1 0 -0.077318 -0.121630 0.985714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.700000 0.000000 3 H 3.135115 0.964244 0.000000 4 H 3.136974 0.964255 1.536424 0.000000 5 H 0.961560 3.223877 3.746546 3.750813 0.000000 6 H 0.971084 1.745531 2.271559 2.271979 1.546547 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.7574859 7.4005318 7.3941558 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.9594093730 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= 78 RedAO= T EigKep= 1.41D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002220 0.002384 0.003688 Rot= 1.000000 -0.000501 -0.000070 -0.000431 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.926629089 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0030 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 0.000041870 0.000072100 -0.006607291 2 8 -0.000032185 0.000025285 0.006790456 3 1 0.000010511 -0.000002568 -0.000021010 4 1 -0.000003893 -0.000006577 -0.000005119 5 1 -0.000052523 -0.000063657 -0.000026330 6 1 0.000036219 -0.000024582 -0.000130706 ------------------------------------------------------------------- Cartesian Forces: Max 0.006790456 RMS 0.002233611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004498588 RMS 0.001417830 Search for a local minimum. Step number 8 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 2 1 3 4 5 6 7 8 DE= -7.34D-07 DEPred=-5.17D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.77D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07305 R2 -0.02607 0.58110 R3 0.10085 -0.02651 0.23530 R4 -0.00581 0.00057 -0.00857 0.54742 R5 -0.00462 -0.00471 -0.00494 0.00127 0.54847 R6 -0.04810 0.01335 -0.09401 -0.00005 -0.00191 A1 0.01056 0.00661 0.01705 -0.00189 -0.00025 A2 -0.00226 -0.00715 0.01240 -0.00064 0.00015 A3 0.00681 -0.01036 0.00404 0.00006 0.00165 A4 0.00235 -0.00161 0.01191 0.00092 0.00159 A5 0.01028 0.00334 0.01930 0.00149 0.00121 A6 -0.00188 0.00625 -0.00450 -0.00001 -0.00029 D1 0.00454 -0.00255 0.00925 -0.00134 -0.00156 D2 -0.00528 0.00455 -0.01141 0.00149 0.00138 D3 -0.00171 0.00655 -0.00311 0.00080 -0.00024 R6 A1 A2 A3 A4 R6 0.07301 A1 -0.00325 0.15211 A2 -0.00680 -0.00093 0.15828 A3 -0.00506 -0.00546 -0.00108 0.11603 A4 -0.00361 0.00694 -0.00577 -0.06797 0.07384 A5 -0.01209 -0.00780 -0.00037 -0.00043 0.00348 A6 0.00303 -0.00226 -0.00132 -0.00291 0.00200 D1 -0.00533 -0.00070 -0.00083 0.00149 -0.00153 D2 0.00658 -0.00061 0.00055 -0.00312 -0.00034 D3 0.00263 -0.00285 -0.00191 -0.00906 -0.01032 A5 A6 D1 D2 D3 A5 0.01474 A6 0.00059 0.00369 D1 0.00001 -0.00106 0.00332 D2 0.00008 0.00116 -0.00083 0.00317 D3 0.00301 0.00011 -0.00023 0.00091 0.01599 ITU= 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00200 0.00332 0.00389 0.01342 0.10773 Eigenvalues --- 0.14024 0.15644 0.25540 0.54627 0.54919 Eigenvalues --- 0.584261000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-2.65717998D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.61571 -1.07194 0.45623 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00205387 RMS(Int)= 0.00000891 Iteration 2 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.10226 0.00450 0.00000 0.00000 0.00000 5.10226 R2 1.81709 0.00009 0.00007 0.00004 0.00011 1.81719 R3 1.83508 0.00211 -0.00018 0.00001 -0.00017 1.83491 R4 1.82216 0.00000 0.00001 0.00001 0.00002 1.82217 R5 1.82218 -0.00001 0.00000 0.00000 0.00001 1.82218 R6 3.29858 0.00226 0.00041 0.00058 0.00099 3.29956 A1 1.85532 -0.00002 0.00012 -0.00005 0.00007 1.85538 A2 1.84361 -0.00002 -0.00007 0.00004 -0.00002 1.84359 A3 1.93000 -0.00002 -0.00171 -0.00033 -0.00203 1.92797 A4 1.93060 -0.00000 -0.00219 -0.00037 -0.00256 1.92804 A5 3.37247 -0.00059 0.00085 0.00217 0.00302 3.37549 A6 3.13089 0.00002 0.00372 0.00109 0.00481 3.13570 D1 2.14077 -0.00003 0.00004 0.00252 0.00257 2.14334 D2 -2.15512 0.00004 -0.00219 0.00180 -0.00040 -2.15552 D3 2.08892 -0.00003 -0.00324 -0.00057 -0.00381 2.08512 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004321 0.001800 NO RMS Displacement 0.002059 0.001200 NO Predicted change in Energy=-1.369382D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001651 -0.001411 0.026565 2 8 0 -0.000855 -0.000656 2.726565 3 1 0 0.916433 0.014309 3.023450 4 1 0 -0.383393 0.833479 3.022668 5 1 0 -0.458472 -0.742068 -0.378924 6 1 0 -0.077406 -0.123916 0.986551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.700001 0.000000 3 H 3.133431 0.964252 0.000000 4 H 3.133996 0.964258 1.536420 0.000000 5 H 0.961617 3.225394 3.746814 3.749508 0.000000 6 H 0.970995 1.746053 2.270634 2.270684 1.546559 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.5626537 7.4014382 7.3952924 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.9604302206 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= 78 RedAO= T EigKep= 1.41D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000079 0.000443 0.001673 Rot= 1.000000 -0.000141 0.000021 -0.000075 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.926629284 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0030 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 0.000024201 0.000030880 -0.006711626 2 8 -0.000016201 0.000012388 0.006761991 3 1 0.000000688 0.000002516 -0.000006222 4 1 0.000000563 -0.000005422 0.000001020 5 1 -0.000022514 -0.000020706 -0.000005643 6 1 0.000013262 -0.000019655 -0.000039519 ------------------------------------------------------------------- Cartesian Forces: Max 0.006761991 RMS 0.002245682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004524911 RMS 0.001425629 Search for a local minimum. Step number 9 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 2 1 3 4 5 6 7 8 9 DE= -1.95D-07 DEPred=-1.37D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 8.07D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06873 R2 -0.01569 0.55476 R3 0.09188 -0.00341 0.21760 R4 -0.00536 -0.00089 -0.00771 0.54747 R5 -0.00564 -0.00342 -0.00722 0.00156 0.54875 R6 -0.04251 -0.00139 -0.08252 -0.00062 -0.00061 A1 0.00816 0.01707 0.00871 -0.00139 -0.00089 A2 -0.00504 -0.00415 0.00635 -0.00011 0.00061 A3 0.00136 0.00181 -0.00779 0.00068 0.00101 A4 0.00217 -0.00303 0.01157 0.00088 0.00168 A5 0.01061 0.00144 0.02044 0.00153 0.00142 A6 -0.00023 0.00154 -0.00082 -0.00017 0.00010 D1 0.00401 -0.00154 0.00824 -0.00134 -0.00169 D2 -0.00287 -0.00005 -0.00625 0.00122 0.00159 D3 0.00049 0.00397 0.00164 0.00034 -0.00061 R6 A1 A2 A3 A4 R6 0.06556 A1 0.00240 0.15040 A2 -0.00364 -0.00199 0.15927 A3 0.00215 -0.01003 -0.00170 0.11086 A4 -0.00372 0.00746 -0.00582 -0.06786 0.07379 A5 -0.01290 -0.00715 -0.00037 0.00027 0.00303 A6 0.00063 -0.00063 -0.00069 -0.00076 0.00182 D1 -0.00476 -0.00143 -0.00135 0.00113 -0.00134 D2 0.00359 0.00090 0.00063 -0.00133 -0.00017 D3 0.00013 -0.00235 -0.00277 -0.00871 -0.01028 A5 A6 D1 D2 D3 A5 0.01456 A6 0.00026 0.00289 D1 -0.00015 -0.00097 0.00322 D2 -0.00007 0.00039 -0.00061 0.00255 D3 0.00289 -0.00040 0.00029 0.00098 0.01668 ITU= 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00200 0.00285 0.00364 0.01287 0.10828 Eigenvalues --- 0.13401 0.15816 0.23382 0.54622 0.54849 Eigenvalues --- 0.557241000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.11855259D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.19775 -1.62755 0.53721 -0.10741 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00146531 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.10226 0.00452 -0.00000 0.00000 -0.00000 5.10226 R2 1.81719 0.00003 0.00011 -0.00004 0.00007 1.81726 R3 1.83491 0.00217 -0.00014 0.00006 -0.00008 1.83483 R4 1.82217 -0.00000 0.00001 -0.00001 -0.00000 1.82217 R5 1.82218 -0.00000 -0.00001 -0.00000 -0.00001 1.82217 R6 3.29956 0.00222 0.00074 -0.00029 0.00045 3.30001 A1 1.85538 -0.00001 -0.00001 -0.00005 -0.00006 1.85532 A2 1.84359 -0.00003 0.00006 -0.00009 -0.00002 1.84357 A3 1.92797 -0.00000 -0.00048 -0.00018 -0.00065 1.92732 A4 1.92804 -0.00000 -0.00045 -0.00025 -0.00070 1.92734 A5 3.37549 -0.00060 0.00221 -0.00087 0.00134 3.37683 A6 3.13570 0.00001 0.00455 -0.00036 0.00418 3.13988 D1 2.14334 -0.00003 0.00356 0.00096 0.00452 2.14786 D2 -2.15552 0.00004 0.00277 0.00079 0.00356 -2.15196 D3 2.08512 -0.00002 -0.00076 -0.00040 -0.00116 2.08396 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002642 0.001800 NO RMS Displacement 0.001467 0.001200 NO Predicted change in Energy=-3.593757D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.002448 -0.001785 0.027007 2 8 0 -0.000762 -0.000987 2.727006 3 1 0 0.916629 0.015265 3.023503 4 1 0 -0.383880 0.833312 3.021869 5 1 0 -0.459725 -0.740753 -0.379315 6 1 0 -0.076752 -0.125314 0.986805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.700000 0.000000 3 H 3.132890 0.964251 0.000000 4 H 3.133023 0.964251 1.536401 0.000000 5 H 0.961653 3.226008 3.747677 3.748532 0.000000 6 H 0.970950 1.746290 2.270398 2.270414 1.546518 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.5050205 7.4016482 7.3956320 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.9606439665 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= 78 RedAO= T EigKep= 1.41D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001124 -0.000542 0.000584 Rot= 1.000000 0.000014 0.000099 0.000121 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.926629338 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0030 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 0.000006673 -0.000003916 -0.006761572 2 8 -0.000011203 0.000000903 0.006752324 3 1 0.000001773 0.000001412 -0.000000245 4 1 -0.000000703 0.000001657 0.000001519 5 1 0.000000556 0.000005397 0.000001419 6 1 0.000002904 -0.000005453 0.000006555 ------------------------------------------------------------------- Cartesian Forces: Max 0.006761572 RMS 0.002252320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004538346 RMS 0.001429755 Search for a local minimum. Step number 10 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 2 1 3 4 5 6 7 8 9 10 DE= -5.38D-08 DEPred=-3.59D-08 R= 1.50D+00 Trust test= 1.50D+00 RLast= 7.41D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07355 R2 -0.02067 0.55922 R3 0.10190 -0.01323 0.23917 R4 -0.00560 -0.00130 -0.00823 0.54760 R5 -0.00579 -0.00407 -0.00753 0.00179 0.54913 R6 -0.04742 0.00328 -0.09299 -0.00045 -0.00056 A1 0.01147 0.01722 0.01339 -0.00162 -0.00148 A2 -0.00740 -0.00032 0.00146 -0.00005 0.00034 A3 -0.00017 0.00524 -0.01097 0.00070 0.00063 A4 0.00131 -0.00386 0.00994 0.00106 0.00212 A5 0.01064 0.00153 0.02079 0.00137 0.00122 A6 -0.00136 0.00245 -0.00305 -0.00020 0.00007 D1 0.00477 -0.00219 0.00992 -0.00138 -0.00168 D2 -0.00224 -0.00210 -0.00496 0.00133 0.00200 D3 0.00255 0.00039 0.00592 0.00036 -0.00025 R6 A1 A2 A3 A4 R6 0.07062 A1 0.00069 0.15122 A2 -0.00097 -0.00453 0.15917 A3 0.00393 -0.01261 -0.00247 0.10927 A4 -0.00318 0.00769 -0.00492 -0.06703 0.07381 A5 -0.01298 -0.00701 -0.00033 0.00040 0.00279 A6 0.00172 -0.00086 0.00009 -0.00004 0.00180 D1 -0.00553 -0.00100 -0.00146 0.00137 -0.00154 D2 0.00278 0.00222 0.00118 -0.00029 -0.00051 D3 -0.00224 -0.00054 -0.00258 -0.00814 -0.01099 A5 A6 D1 D2 D3 A5 0.01465 A6 0.00024 0.00309 D1 -0.00009 -0.00118 0.00315 D2 -0.00023 -0.00004 -0.00087 0.00193 D3 0.00292 -0.00103 0.00044 0.00064 0.01632 ITU= 0 0 0 0 0 1 1 1 -1 0 Eigenvalues --- 0.00121 0.00321 0.00347 0.01294 0.10797 Eigenvalues --- 0.13347 0.15900 0.25729 0.54628 0.54921 Eigenvalues --- 0.561931000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.12201129D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.33195 -0.33886 0.00691 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049757 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.10226 0.00454 -0.00000 0.00000 0.00000 5.10226 R2 1.81726 -0.00000 0.00002 -0.00003 -0.00001 1.81726 R3 1.83483 0.00220 -0.00003 0.00004 0.00001 1.83484 R4 1.82217 0.00000 -0.00000 0.00001 0.00000 1.82218 R5 1.82217 0.00000 -0.00000 0.00001 0.00000 1.82217 R6 3.30001 0.00221 0.00014 -0.00002 0.00012 3.30013 A1 1.85532 0.00000 -0.00002 0.00004 0.00002 1.85535 A2 1.84357 -0.00003 -0.00001 -0.00001 -0.00002 1.84355 A3 1.92732 0.00000 -0.00020 0.00000 -0.00020 1.92712 A4 1.92734 -0.00001 -0.00021 -0.00001 -0.00023 1.92712 A5 3.37683 -0.00060 0.00042 0.00006 0.00049 3.37731 A6 3.13988 0.00000 0.00136 -0.00011 0.00125 3.14113 D1 2.14786 -0.00003 0.00148 0.00006 0.00154 2.14940 D2 -2.15196 0.00003 0.00118 0.00003 0.00121 -2.15075 D3 2.08396 -0.00002 -0.00036 -0.00001 -0.00037 2.08359 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000910 0.001800 YES RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-5.217759D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.7 -DE/DX = 0.0045 ! ! R2 R(1,5) 0.9617 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9709 -DE/DX = 0.0022 ! ! R4 R(2,3) 0.9643 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9643 -DE/DX = 0.0 ! ! R6 R(2,6) 1.7463 -DE/DX = 0.0022 ! ! A1 A(5,1,6) 106.3023 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.6287 -DE/DX = 0.0 ! ! A3 A(3,2,6) 110.4272 -DE/DX = 0.0 ! ! A4 A(4,2,6) 110.4286 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 193.4779 -DE/DX = -0.0006 ! ! A6 L(1,6,2,5,-2) 179.9019 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 123.0633 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -123.2984 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 119.402 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01019689 RMS(Int)= 0.00838711 Iteration 2 RMS(Cart)= 0.00002208 RMS(Int)= 0.00838710 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00838710 Iteration 1 RMS(Cart)= 0.00335007 RMS(Int)= 0.00275390 Iteration 2 RMS(Cart)= 0.00110023 RMS(Int)= 0.00304248 Iteration 3 RMS(Cart)= 0.00036131 RMS(Int)= 0.00324584 Iteration 4 RMS(Cart)= 0.00011865 RMS(Int)= 0.00332175 Iteration 5 RMS(Cart)= 0.00003896 RMS(Int)= 0.00334758 Iteration 6 RMS(Cart)= 0.00001279 RMS(Int)= 0.00335615 Iteration 7 RMS(Cart)= 0.00000420 RMS(Int)= 0.00335897 Iteration 8 RMS(Cart)= 0.00000138 RMS(Int)= 0.00335990 Iteration 9 RMS(Cart)= 0.00000045 RMS(Int)= 0.00336021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001251 -0.004288 0.008512 2 8 0 0.000432 0.000729 2.738507 3 1 0 0.917774 0.017518 3.035132 4 1 0 -0.382796 0.835065 3.033132 5 1 0 -0.463100 -0.745041 -0.392033 6 1 0 -0.075602 -0.124245 0.983626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.730000 0.000000 3 H 3.162423 0.964254 0.000000 4 H 3.162331 0.964253 1.536187 0.000000 5 H 0.961651 3.251356 3.772767 3.772922 0.000000 6 H 0.985466 1.760967 2.283762 2.283664 1.558198 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.2663851 7.2480208 7.2425918 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.6959046748 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= 78 RedAO= T EigKep= 1.44D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001564 -0.003289 -0.004628 Rot= 1.000000 0.000511 -0.000288 0.000038 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.926796510 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0032 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 -0.000624235 -0.000974756 0.006797791 2 8 -0.000026274 -0.000027048 0.005435803 3 1 0.000039475 -0.000033014 -0.000043368 4 1 -0.000046869 0.000021518 -0.000042299 5 1 -0.000152538 -0.000241093 0.000380898 6 1 0.000810440 0.001254393 -0.012528826 ------------------------------------------------------------------- Cartesian Forces: Max 0.012528826 RMS 0.003625039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006820737 RMS 0.002369664 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 0.07355 R2 -0.02067 0.55922 R3 0.10190 -0.01323 0.23917 R4 -0.00560 -0.00130 -0.00823 0.54760 R5 -0.00579 -0.00407 -0.00753 0.00179 0.54913 R6 -0.04742 0.00328 -0.09299 -0.00045 -0.00056 A1 0.01147 0.01722 0.01339 -0.00162 -0.00148 A2 -0.00740 -0.00032 0.00146 -0.00005 0.00034 A3 -0.00017 0.00524 -0.01097 0.00070 0.00063 A4 0.00131 -0.00386 0.00994 0.00106 0.00212 A5 0.01064 0.00153 0.02079 0.00137 0.00122 A6 -0.00136 0.00245 -0.00305 -0.00020 0.00007 D1 0.00477 -0.00219 0.00992 -0.00138 -0.00168 D2 -0.00224 -0.00210 -0.00496 0.00133 0.00200 D3 0.00255 0.00039 0.00592 0.00036 -0.00025 R6 A1 A2 A3 A4 R6 0.07062 A1 0.00069 0.15122 A2 -0.00097 -0.00453 0.15917 A3 0.00393 -0.01261 -0.00247 0.10927 A4 -0.00318 0.00769 -0.00492 -0.06703 0.07381 A5 -0.01298 -0.00701 -0.00033 0.00040 0.00279 A6 0.00172 -0.00086 0.00009 -0.00004 0.00180 D1 -0.00553 -0.00100 -0.00146 0.00137 -0.00154 D2 0.00278 0.00222 0.00118 -0.00029 -0.00051 D3 -0.00224 -0.00054 -0.00258 -0.00814 -0.01099 A5 A6 D1 D2 D3 A5 0.01465 A6 0.00024 0.00309 D1 -0.00009 -0.00118 0.00315 D2 -0.00023 -0.00004 -0.00087 0.00193 D3 0.00292 -0.00103 0.00044 0.00064 0.01632 ITU= 0 Eigenvalues --- 0.00121 0.00321 0.00347 0.01293 0.10802 Eigenvalues --- 0.13345 0.15899 0.25715 0.54628 0.54921 Eigenvalues --- 0.561931000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.46766913D-04 EMin= 1.20602751D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02136387 RMS(Int)= 0.00066255 Iteration 2 RMS(Cart)= 0.00048803 RMS(Int)= 0.00011669 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00011669 Iteration 1 RMS(Cart)= 0.00004175 RMS(Int)= 0.00003444 Iteration 2 RMS(Cart)= 0.00001377 RMS(Int)= 0.00003806 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00004062 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00004158 Iteration 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.00004190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.15895 -0.00049 0.00000 0.00000 -0.00000 5.15895 R2 1.81726 0.00010 0.00000 0.00015 0.00015 1.81740 R3 1.86226 -0.00682 0.00000 -0.02694 -0.02660 1.83566 R4 1.82218 0.00002 0.00000 -0.00036 -0.00036 1.82182 R5 1.82217 0.00002 0.00000 -0.00037 -0.00037 1.82181 R6 3.32775 0.00582 0.00000 0.01831 0.01865 3.34640 A1 1.85534 -0.00085 0.00000 -0.00558 -0.00558 1.84976 A2 1.84319 -0.00007 0.00000 -0.00015 -0.00027 1.84292 A3 1.92716 -0.00002 0.00000 0.00403 0.00400 1.93116 A4 1.92702 -0.00009 0.00000 0.01170 0.01165 1.93867 A5 3.36982 -0.00167 0.00000 -0.03095 -0.03100 3.33882 A6 3.14113 0.00000 0.00000 -0.02203 -0.02203 3.11910 D1 2.14900 -0.00017 0.00000 0.03548 0.03536 2.18437 D2 -2.15035 0.00017 0.00000 0.04991 0.05002 -2.10033 D3 2.08338 -0.00011 0.00000 0.01091 0.01088 2.09426 Item Value Threshold Converged? Maximum Force 0.006582 0.000450 NO RMS Force 0.002448 0.000300 NO Maximum Displacement 0.033052 0.001800 NO RMS Displacement 0.021381 0.001200 NO Predicted change in Energy=-1.757130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.015033 -0.014008 0.002452 2 8 0 0.001810 0.002284 2.732371 3 1 0 0.916021 0.019112 3.037911 4 1 0 -0.390688 0.825908 3.043819 5 1 0 -0.479857 -0.746758 -0.375812 6 1 0 -0.064361 -0.106800 0.966136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.730000 0.000000 3 H 3.166526 0.964064 0.000000 4 H 3.181192 0.964060 1.535723 0.000000 5 H 0.961728 3.233244 3.766767 3.764984 0.000000 6 H 0.971391 1.770837 2.295486 2.300696 1.543699 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.5756249 7.2483281 7.2388176 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.7446793037 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= 78 RedAO= T EigKep= 1.42D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.019739 -0.013688 -0.008053 Rot= 0.999992 0.001527 0.001795 0.003087 Ang= 0.45 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.926969370 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0030 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 -0.000141888 -0.000073769 -0.005044170 2 8 -0.000161829 0.000074269 0.005375213 3 1 0.000190069 -0.000089380 -0.000005652 4 1 -0.000097556 0.000121932 0.000074654 5 1 0.000040725 -0.000009381 -0.000150682 6 1 0.000170480 -0.000023672 -0.000249363 ------------------------------------------------------------------- Cartesian Forces: Max 0.005375213 RMS 0.001741395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003555286 RMS 0.001127318 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.73D-04 DEPred=-1.76D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 8.10D-02 DXNew= 4.7036D-01 2.4291D-01 Trust test= 9.84D-01 RLast= 8.10D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07683 R2 -0.02022 0.55920 R3 0.10340 -0.01215 0.23051 R4 -0.00359 -0.00133 -0.00402 0.54767 R5 -0.00388 -0.00410 -0.00353 0.00185 0.54918 R6 -0.04717 0.00275 -0.08685 -0.00242 -0.00243 A1 0.01485 0.01728 0.01927 -0.00108 -0.00097 A2 -0.00759 -0.00030 0.00084 0.00002 0.00041 A3 -0.00053 0.00524 -0.01170 0.00067 0.00061 A4 0.00208 -0.00386 0.01142 0.00114 0.00219 A5 0.01323 0.00164 0.02457 0.00204 0.00185 A6 -0.00046 0.00244 -0.00115 -0.00017 0.00010 D1 0.00238 -0.00212 0.00456 -0.00134 -0.00164 D2 -0.00120 -0.00214 -0.00246 0.00125 0.00192 D3 0.00145 0.00043 0.00337 0.00041 -0.00020 R6 A1 A2 A3 A4 R6 0.06676 A1 -0.00185 0.15268 A2 -0.00065 -0.00448 0.15915 A3 0.00427 -0.01273 -0.00248 0.10927 A4 -0.00385 0.00797 -0.00491 -0.06704 0.07386 A5 -0.01445 -0.00555 -0.00034 0.00027 0.00309 A6 0.00084 -0.00062 0.00012 -0.00005 0.00183 D1 -0.00297 -0.00148 -0.00156 0.00138 -0.00159 D2 0.00155 0.00235 0.00123 -0.00028 -0.00051 D3 -0.00100 -0.00071 -0.00263 -0.00814 -0.01101 A5 A6 D1 D2 D3 A5 0.01597 A6 0.00054 0.00310 D1 -0.00078 -0.00117 0.00294 D2 0.00003 -0.00007 -0.00070 0.00182 D3 0.00263 -0.00100 0.00030 0.00074 0.01623 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00122 0.00330 0.00345 0.01320 0.10829 Eigenvalues --- 0.13394 0.15768 0.24804 0.54628 0.54899 Eigenvalues --- 0.561971000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.16328172D-06 EMin= 1.21666341D-03 Quartic linear search produced a step of -0.01024. Iteration 1 RMS(Cart)= 0.00810493 RMS(Int)= 0.00014210 Iteration 2 RMS(Cart)= 0.00009444 RMS(Int)= 0.00001080 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001080 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.15895 0.00356 0.00000 0.00000 0.00000 5.15895 R2 1.81740 0.00004 -0.00000 -0.00027 -0.00027 1.81713 R3 1.83566 0.00161 0.00027 -0.00080 -0.00050 1.83517 R4 1.82182 0.00018 0.00000 0.00031 0.00031 1.82213 R5 1.82181 0.00017 0.00000 0.00031 0.00031 1.82212 R6 3.34640 0.00189 -0.00019 0.00285 0.00269 3.34909 A1 1.84976 0.00026 0.00006 0.00236 0.00241 1.85217 A2 1.84292 0.00006 0.00000 0.00061 0.00060 1.84352 A3 1.93116 -0.00008 -0.00004 -0.00117 -0.00121 1.92995 A4 1.93867 0.00007 -0.00012 -0.00140 -0.00152 1.93715 A5 3.33882 -0.00031 0.00032 0.00908 0.00939 3.34821 A6 3.11910 0.00007 0.00023 0.00885 0.00908 3.12818 D1 2.18437 -0.00011 -0.00036 -0.02354 -0.02391 2.16045 D2 -2.10033 0.00002 -0.00051 -0.02607 -0.02657 -2.12690 D3 2.09426 -0.00002 -0.00011 -0.00180 -0.00192 2.09235 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.016268 0.001800 NO RMS Displacement 0.008107 0.001200 NO Predicted change in Energy=-2.252432D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.007416 -0.009358 0.004763 2 8 0 0.000951 0.002886 2.734728 3 1 0 0.916221 0.016402 3.037769 4 1 0 -0.386892 0.830161 3.042825 5 1 0 -0.471248 -0.748897 -0.380732 6 1 0 -0.068489 -0.111456 0.967523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.730000 0.000000 3 H 3.166341 0.964228 0.000000 4 H 3.176490 0.964224 1.536337 0.000000 5 H 0.961584 3.239481 3.767878 3.771111 0.000000 6 H 0.971129 1.772261 2.296066 2.301066 1.544777 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.6525083 7.2460778 7.2392847 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.7418832812 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= 78 RedAO= T EigKep= 1.43D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.010850 0.006538 0.003127 Rot= 0.999998 -0.000575 -0.000966 -0.001487 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.926972381 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0030 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 0.000058740 0.000119180 -0.005297406 2 8 -0.000038586 0.000070402 0.005420209 3 1 -0.000007494 -0.000009395 -0.000014714 4 1 0.000020200 -0.000017157 -0.000000262 5 1 -0.000056433 -0.000111945 -0.000046124 6 1 0.000023572 -0.000051085 -0.000061702 ------------------------------------------------------------------- Cartesian Forces: Max 0.005420209 RMS 0.001787163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003603009 RMS 0.001136661 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.01D-06 DEPred=-2.25D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 4.7036D-01 1.1501D-01 Trust test= 1.34D+00 RLast= 3.83D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07703 R2 -0.01720 0.56090 R3 0.10382 -0.00531 0.23140 R4 -0.00498 -0.00739 -0.00702 0.55139 R5 -0.00549 -0.01014 -0.00704 0.00599 0.55373 R6 -0.04716 -0.00179 -0.08675 -0.00118 -0.00083 A1 0.01291 0.00862 0.01507 0.00407 0.00478 A2 -0.00772 -0.00311 0.00062 0.00076 0.00138 A3 0.00009 0.00727 -0.01034 -0.00087 -0.00107 A4 0.00224 -0.00605 0.01183 0.00122 0.00246 A5 0.01298 -0.00081 0.02408 0.00280 0.00280 A6 -0.00038 0.00084 -0.00093 -0.00004 0.00037 D1 0.00253 0.00032 0.00483 -0.00207 -0.00256 D2 -0.00188 -0.00234 -0.00400 0.00259 0.00324 D3 0.00092 0.00058 0.00215 0.00140 0.00075 R6 A1 A2 A3 A4 R6 0.06616 A1 -0.00016 0.15978 A2 -0.00089 -0.00351 0.15899 A3 0.00360 -0.01488 -0.00289 0.10989 A4 -0.00445 0.00800 -0.00530 -0.06720 0.07334 A5 -0.01450 -0.00456 -0.00042 -0.00012 0.00280 A6 0.00046 -0.00049 -0.00012 -0.00018 0.00148 D1 -0.00282 -0.00244 -0.00146 0.00175 -0.00129 D2 0.00260 0.00427 0.00189 -0.00072 0.00002 D3 -0.00013 0.00071 -0.00209 -0.00845 -0.01054 A5 A6 D1 D2 D3 A5 0.01593 A6 0.00037 0.00287 D1 -0.00075 -0.00098 0.00289 D2 0.00060 0.00031 -0.00127 0.00182 D3 0.00308 -0.00067 -0.00016 0.00067 0.01612 ITU= 1 1 0 Eigenvalues --- 0.00095 0.00277 0.00346 0.01329 0.10912 Eigenvalues --- 0.13414 0.16539 0.24745 0.54626 0.54784 Eigenvalues --- 0.572661000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.39432398D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53315 -0.53315 Iteration 1 RMS(Cart)= 0.00422146 RMS(Int)= 0.00003972 Iteration 2 RMS(Cart)= 0.00002530 RMS(Int)= 0.00000937 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000937 Iteration 1 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.15895 0.00360 0.00000 0.00000 -0.00000 5.15895 R2 1.81713 0.00013 -0.00015 0.00032 0.00018 1.81731 R3 1.83517 0.00173 -0.00026 0.00014 -0.00010 1.83507 R4 1.82213 -0.00001 0.00017 -0.00017 -0.00001 1.82212 R5 1.82212 -0.00002 0.00017 -0.00019 -0.00002 1.82210 R6 3.34909 0.00180 0.00143 -0.00030 0.00115 3.35024 A1 1.85217 -0.00001 0.00129 -0.00105 0.00024 1.85241 A2 1.84352 -0.00002 0.00032 -0.00041 -0.00010 1.84342 A3 1.92995 -0.00001 -0.00065 -0.00090 -0.00154 1.92841 A4 1.93715 0.00001 -0.00081 -0.00124 -0.00205 1.93509 A5 3.34821 -0.00040 0.00501 -0.00069 0.00432 3.35253 A6 3.12818 0.00003 0.00484 -0.00090 0.00395 3.13213 D1 2.16045 -0.00004 -0.01275 0.00057 -0.01219 2.14826 D2 -2.12690 0.00001 -0.01416 -0.00095 -0.01510 -2.14200 D3 2.09235 -0.00002 -0.00102 -0.00200 -0.00303 2.08932 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.008705 0.001800 NO RMS Displacement 0.004222 0.001200 NO Predicted change in Energy=-3.791411D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.003523 -0.006585 0.006090 2 8 0 0.000195 0.002652 2.736071 3 1 0 0.916141 0.014995 3.037106 4 1 0 -0.384691 0.832262 3.041548 5 1 0 -0.466642 -0.750142 -0.382362 6 1 0 -0.070568 -0.113444 0.968422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.729999 0.000000 3 H 3.165500 0.964225 0.000000 4 H 3.173071 0.964213 1.536264 0.000000 5 H 0.961679 3.241799 3.766999 3.772781 0.000000 6 H 0.971077 1.772871 2.295549 2.300193 1.544951 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.5255849 7.2461240 7.2402929 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.7418740163 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= 78 RedAO= T EigKep= 1.43D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.005572 0.003877 0.001778 Rot= 0.999999 -0.000409 -0.000460 -0.000805 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.926972788 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0030 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 0.000033510 0.000033430 -0.005384633 2 8 0.000002942 0.000026173 0.005399879 3 1 -0.000006791 -0.000002141 0.000003397 4 1 0.000001419 -0.000005140 -0.000008908 5 1 -0.000019514 -0.000032048 0.000000910 6 1 -0.000011566 -0.000020274 -0.000010645 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399879 RMS 0.001797500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003615199 RMS 0.001139772 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 1 2 3 4 DE= -4.07D-07 DEPred=-3.79D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.07D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07667 R2 -0.01593 0.55363 R3 0.10331 -0.00366 0.23088 R4 -0.00476 -0.00722 -0.00671 0.55160 R5 -0.00538 -0.00937 -0.00686 0.00618 0.55384 R6 -0.04694 -0.00258 -0.08668 -0.00115 -0.00075 A1 0.01259 0.01076 0.01401 0.00491 0.00540 A2 -0.00793 -0.00197 0.00012 0.00101 0.00151 A3 0.00013 0.00728 -0.00998 -0.00120 -0.00138 A4 0.00191 -0.00515 0.01084 0.00172 0.00285 A5 0.01340 -0.00270 0.02453 0.00315 0.00329 A6 -0.00018 -0.00010 -0.00076 0.00013 0.00060 D1 0.00191 0.00267 0.00381 -0.00207 -0.00275 D2 -0.00157 -0.00313 -0.00326 0.00236 0.00309 D3 0.00084 0.00109 0.00209 0.00136 0.00067 R6 A1 A2 A3 A4 R6 0.06635 A1 0.00101 0.16257 A2 -0.00044 -0.00274 0.15916 A3 0.00317 -0.01620 -0.00332 0.11040 A4 -0.00356 0.00982 -0.00475 -0.06803 0.07455 A5 -0.01453 -0.00306 0.00016 -0.00045 0.00353 A6 0.00049 0.00037 0.00021 -0.00041 0.00196 D1 -0.00229 -0.00294 -0.00175 0.00166 -0.00144 D2 0.00205 0.00352 0.00169 -0.00033 -0.00051 D3 -0.00013 0.00042 -0.00222 -0.00839 -0.01070 A5 A6 D1 D2 D3 A5 0.01574 A6 0.00028 0.00284 D1 -0.00015 -0.00064 0.00215 D2 0.00018 0.00004 -0.00108 0.00203 D3 0.00318 -0.00063 -0.00034 0.00077 0.01609 ITU= 0 1 1 0 Eigenvalues --- 0.00090 0.00269 0.00347 0.01345 0.10909 Eigenvalues --- 0.13399 0.17010 0.24691 0.54466 0.54652 Eigenvalues --- 0.568771000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.93981800D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27178 -0.35132 0.07954 Iteration 1 RMS(Cart)= 0.00070144 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000137 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.15895 0.00362 -0.00000 0.00000 0.00000 5.15895 R2 1.81731 0.00003 0.00007 0.00000 0.00007 1.81739 R3 1.83507 0.00176 0.00001 -0.00001 -0.00001 1.83506 R4 1.82212 -0.00001 -0.00003 0.00002 -0.00001 1.82211 R5 1.82210 -0.00001 -0.00003 0.00002 -0.00001 1.82209 R6 3.35024 0.00177 0.00010 0.00020 0.00030 3.35054 A1 1.85241 -0.00003 -0.00013 -0.00004 -0.00017 1.85224 A2 1.84342 -0.00002 -0.00008 0.00007 -0.00001 1.84341 A3 1.92841 0.00001 -0.00032 -0.00007 -0.00040 1.92801 A4 1.93509 -0.00002 -0.00044 -0.00028 -0.00072 1.93437 A5 3.35253 -0.00043 0.00043 0.00073 0.00116 3.35369 A6 3.13213 0.00001 0.00035 0.00076 0.00111 3.13324 D1 2.14826 -0.00002 -0.00141 0.00042 -0.00100 2.14726 D2 -2.14200 0.00002 -0.00199 0.00017 -0.00182 -2.14382 D3 2.08932 -0.00001 -0.00067 -0.00020 -0.00087 2.08845 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001228 0.001800 YES RMS Displacement 0.000702 0.001200 YES Predicted change in Energy=-2.747249D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.73 -DE/DX = 0.0036 ! ! R2 R(1,5) 0.9617 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9711 -DE/DX = 0.0018 ! ! R4 R(2,3) 0.9642 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9642 -DE/DX = 0.0 ! ! R6 R(2,6) 1.7729 -DE/DX = 0.0018 ! ! A1 A(5,1,6) 106.1353 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.6202 -DE/DX = 0.0 ! ! A3 A(3,2,6) 110.4896 -DE/DX = 0.0 ! ! A4 A(4,2,6) 110.8727 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 192.0858 -DE/DX = -0.0004 ! ! A6 L(1,6,2,5,-2) 179.4578 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 123.0862 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -122.7276 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 119.7093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01018854 RMS(Int)= 0.00839865 Iteration 2 RMS(Cart)= 0.00002073 RMS(Int)= 0.00839864 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00839864 Iteration 1 RMS(Cart)= 0.00335607 RMS(Int)= 0.00276474 Iteration 2 RMS(Cart)= 0.00110515 RMS(Int)= 0.00305482 Iteration 3 RMS(Cart)= 0.00036389 RMS(Int)= 0.00325983 Iteration 4 RMS(Cart)= 0.00011981 RMS(Int)= 0.00333658 Iteration 5 RMS(Cart)= 0.00003945 RMS(Int)= 0.00336276 Iteration 6 RMS(Cart)= 0.00001299 RMS(Int)= 0.00337148 Iteration 7 RMS(Cart)= 0.00000428 RMS(Int)= 0.00337436 Iteration 8 RMS(Cart)= 0.00000141 RMS(Int)= 0.00337531 Iteration 9 RMS(Cart)= 0.00000046 RMS(Int)= 0.00337562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001565 -0.008598 -0.012100 2 8 0 0.001263 0.004330 2.747870 3 1 0 0.917308 0.016971 3.048574 4 1 0 -0.383149 0.834453 3.052529 5 1 0 -0.468973 -0.754628 -0.395424 6 1 0 -0.070056 -0.112790 0.965427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.760000 0.000000 3 H 3.194833 0.964221 0.000000 4 H 3.201669 0.964206 1.536060 0.000000 5 H 0.961720 3.267635 3.791868 3.797489 0.000000 6 H 0.985670 1.787709 2.308944 2.313285 1.556602 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.2609611 7.0973385 7.0921267 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.4810176628 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= 78 RedAO= T EigKep= 1.46D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002631 -0.002507 -0.004228 Rot= 1.000000 0.000423 -0.000378 -0.000123 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927064125 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0032 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 -0.000560424 -0.000788693 0.008164830 2 8 -0.000007903 -0.000013679 0.004219299 3 1 0.000031726 -0.000030457 -0.000032891 4 1 -0.000044383 0.000020853 -0.000048080 5 1 -0.000153487 -0.000238116 0.000379848 6 1 0.000734472 0.001050092 -0.012683006 ------------------------------------------------------------------- Cartesian Forces: Max 0.012683006 RMS 0.003712863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007268405 RMS 0.002418090 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 0.07667 R2 -0.01593 0.55363 R3 0.10331 -0.00366 0.23088 R4 -0.00476 -0.00722 -0.00671 0.55160 R5 -0.00538 -0.00937 -0.00686 0.00618 0.55384 R6 -0.04694 -0.00258 -0.08668 -0.00115 -0.00075 A1 0.01259 0.01076 0.01401 0.00491 0.00540 A2 -0.00793 -0.00197 0.00012 0.00101 0.00151 A3 0.00013 0.00728 -0.00998 -0.00120 -0.00138 A4 0.00191 -0.00515 0.01084 0.00172 0.00285 A5 0.01340 -0.00270 0.02453 0.00315 0.00329 A6 -0.00018 -0.00010 -0.00076 0.00013 0.00060 D1 0.00191 0.00267 0.00381 -0.00207 -0.00275 D2 -0.00157 -0.00313 -0.00326 0.00236 0.00309 D3 0.00084 0.00109 0.00209 0.00136 0.00067 R6 A1 A2 A3 A4 R6 0.06635 A1 0.00101 0.16257 A2 -0.00044 -0.00274 0.15916 A3 0.00317 -0.01620 -0.00332 0.11040 A4 -0.00356 0.00982 -0.00475 -0.06803 0.07455 A5 -0.01453 -0.00306 0.00016 -0.00045 0.00353 A6 0.00049 0.00037 0.00021 -0.00041 0.00196 D1 -0.00229 -0.00294 -0.00175 0.00166 -0.00144 D2 0.00205 0.00352 0.00169 -0.00033 -0.00051 D3 -0.00013 0.00042 -0.00222 -0.00839 -0.01070 A5 A6 D1 D2 D3 A5 0.01574 A6 0.00028 0.00284 D1 -0.00015 -0.00064 0.00215 D2 0.00018 0.00004 -0.00108 0.00203 D3 0.00318 -0.00063 -0.00034 0.00077 0.01609 ITU= 0 Eigenvalues --- 0.00090 0.00269 0.00347 0.01344 0.10913 Eigenvalues --- 0.13394 0.17008 0.24681 0.54466 0.54652 Eigenvalues --- 0.568771000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.49115926D-04 EMin= 9.00642532D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00753679 RMS(Int)= 0.00003679 Iteration 2 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.21564 -0.00138 0.00000 0.00000 -0.00000 5.21564 R2 1.81739 0.00011 0.00000 0.00026 0.00026 1.81765 R3 1.86265 -0.00727 0.00000 -0.02717 -0.02717 1.83547 R4 1.82211 0.00002 0.00000 -0.00020 -0.00020 1.82192 R5 1.82209 0.00002 0.00000 -0.00022 -0.00022 1.82187 R6 3.37828 0.00550 0.00000 0.02656 0.02657 3.40485 A1 1.85224 -0.00084 0.00000 -0.00344 -0.00344 1.84880 A2 1.84309 -0.00006 0.00000 -0.00032 -0.00032 1.84277 A3 1.92805 -0.00001 0.00000 -0.00339 -0.00339 1.92466 A4 1.93428 -0.00010 0.00000 0.00128 0.00129 1.93557 A5 3.34688 -0.00142 0.00000 -0.00187 -0.00187 3.34501 A6 3.13331 0.00002 0.00000 -0.00587 -0.00587 3.12744 D1 2.14689 -0.00015 0.00000 0.01059 0.01059 2.15749 D2 -2.14345 0.00015 0.00000 0.01003 0.01003 -2.13342 D3 2.08826 -0.00010 0.00000 -0.00356 -0.00355 2.08470 Item Value Threshold Converged? Maximum Force 0.006599 0.000450 NO RMS Force 0.002462 0.000300 NO Maximum Displacement 0.023364 0.001800 NO RMS Displacement 0.007538 0.001200 NO Predicted change in Energy=-1.748705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.005485 -0.010822 -0.010165 2 8 0 0.000678 0.004189 2.749790 3 1 0 0.917291 0.018253 3.048360 4 1 0 -0.384335 0.833161 3.056447 5 1 0 -0.472138 -0.753989 -0.390621 6 1 0 -0.069024 -0.111053 0.953063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.759999 0.000000 3 H 3.191678 0.964117 0.000000 4 H 3.204431 0.964090 1.535699 0.000000 5 H 0.961856 3.265052 3.788596 3.795924 0.000000 6 H 0.971291 1.801767 2.319441 2.327055 1.543164 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.0975639 7.0973857 7.0918173 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.5285213501 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= 78 RedAO= T EigKep= 1.44D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.005564 -0.003180 0.002547 Rot= 0.999999 0.000299 0.000621 0.000909 Ang= 0.13 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.927242714 A.U. after 10 cycles NFock= 10 Conv=0.90D-09 -V/T= 2.0031 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 -0.000118551 -0.000176863 -0.004014255 2 8 -0.000040759 -0.000031414 0.004125393 3 1 0.000077846 -0.000030386 0.000023922 4 1 -0.000055214 0.000067165 0.000012772 5 1 0.000041588 0.000047917 -0.000061307 6 1 0.000095090 0.000123581 -0.000086525 ------------------------------------------------------------------- Cartesian Forces: Max 0.004125393 RMS 0.001358839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002762801 RMS 0.000873074 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= -1.79D-04 DEPred=-1.75D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 4.7036D-01 1.2487D-01 Trust test= 1.02D+00 RLast= 4.16D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07737 R2 -0.01635 0.55365 R3 0.10350 -0.00448 0.22861 R4 -0.00379 -0.00725 -0.00471 0.55161 R5 -0.00438 -0.00940 -0.00479 0.00619 0.55385 R6 -0.04716 -0.00218 -0.08587 -0.00211 -0.00175 A1 0.01445 0.01062 0.01761 0.00513 0.00562 A2 -0.00765 -0.00199 0.00068 0.00102 0.00153 A3 0.00026 0.00727 -0.00969 -0.00119 -0.00138 A4 0.00173 -0.00515 0.01043 0.00174 0.00287 A5 0.01264 -0.00277 0.02262 0.00339 0.00354 A6 -0.00001 -0.00011 -0.00040 0.00013 0.00060 D1 0.00143 0.00267 0.00278 -0.00204 -0.00273 D2 -0.00139 -0.00313 -0.00285 0.00233 0.00306 D3 0.00082 0.00108 0.00202 0.00138 0.00069 R6 A1 A2 A3 A4 R6 0.06609 A1 -0.00074 0.16336 A2 -0.00071 -0.00266 0.15917 A3 0.00303 -0.01616 -0.00331 0.11040 A4 -0.00337 0.00982 -0.00475 -0.06803 0.07454 A5 -0.01365 -0.00280 0.00022 -0.00042 0.00347 A6 0.00032 0.00040 0.00021 -0.00041 0.00196 D1 -0.00180 -0.00299 -0.00175 0.00166 -0.00145 D2 0.00186 0.00351 0.00168 -0.00033 -0.00050 D3 -0.00010 0.00046 -0.00221 -0.00839 -0.01070 A5 A6 D1 D2 D3 A5 0.01531 A6 0.00033 0.00284 D1 -0.00029 -0.00063 0.00212 D2 0.00025 0.00003 -0.00106 0.00201 D3 0.00316 -0.00062 -0.00035 0.00077 0.01609 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00269 0.00347 0.01346 0.10913 Eigenvalues --- 0.13443 0.16920 0.24518 0.54462 0.54652 Eigenvalues --- 0.568801000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09440573D-06 EMin= 9.01631963D-04 Quartic linear search produced a step of 0.00550. Iteration 1 RMS(Cart)= 0.00468159 RMS(Int)= 0.00004110 Iteration 2 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000931 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000931 Iteration 1 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.21564 0.00276 -0.00000 0.00000 -0.00000 5.21564 R2 1.81765 -0.00003 0.00000 -0.00012 -0.00012 1.81753 R3 1.83547 0.00128 -0.00015 -0.00009 -0.00022 1.83525 R4 1.82192 0.00008 -0.00000 0.00015 0.00014 1.82206 R5 1.82187 0.00008 -0.00000 0.00015 0.00014 1.82201 R6 3.40485 0.00139 0.00015 -0.00197 -0.00180 3.40304 A1 1.84880 0.00015 -0.00002 0.00079 0.00077 1.84957 A2 1.84277 0.00001 -0.00000 0.00045 0.00043 1.84320 A3 1.92466 0.00000 -0.00002 0.00284 0.00282 1.92748 A4 1.93557 -0.00002 0.00001 0.00317 0.00317 1.93874 A5 3.34501 -0.00041 -0.00001 -0.00847 -0.00848 3.33653 A6 3.12744 0.00002 -0.00003 0.00147 0.00143 3.12887 D1 2.15749 -0.00005 0.00006 -0.01202 -0.01197 2.14552 D2 -2.13342 0.00003 0.00006 -0.00665 -0.00658 -2.14001 D3 2.08470 -0.00000 -0.00002 0.00537 0.00535 2.09005 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.009242 0.001800 NO RMS Displacement 0.004683 0.001200 NO Predicted change in Energy=-5.943506D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.002627 -0.009772 -0.012419 2 8 0 0.000812 0.005376 2.747538 3 1 0 0.916293 0.015343 3.049973 4 1 0 -0.384091 0.832930 3.058378 5 1 0 -0.470803 -0.757977 -0.388053 6 1 0 -0.066879 -0.106163 0.951457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.759999 0.000000 3 H 3.195881 0.964194 0.000000 4 H 3.207723 0.964167 1.536072 0.000000 5 H 0.961794 3.261451 3.787094 3.796892 0.000000 6 H 0.971174 1.800814 2.320594 2.328440 1.543471 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.3245841 7.0962059 7.0908335 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.5278305596 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= 78 RedAO= T EigKep= 1.44D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.003996 0.001559 -0.002975 Rot= 1.000000 -0.000015 -0.000405 -0.000466 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927243320 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0031 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 -0.000003683 -0.000035095 -0.004156634 2 8 0.000023572 0.000012461 0.004172557 3 1 -0.000014100 0.000001603 0.000017235 4 1 -0.000000084 -0.000001536 -0.000014860 5 1 0.000001505 0.000003527 0.000000975 6 1 -0.000007210 0.000019040 -0.000019274 ------------------------------------------------------------------- Cartesian Forces: Max 0.004172557 RMS 0.001388271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002792624 RMS 0.000880821 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.06D-07 DEPred=-5.94D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.76D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07711 R2 -0.01659 0.55345 R3 0.10302 -0.00496 0.22774 R4 -0.00388 -0.00722 -0.00506 0.55299 R5 -0.00439 -0.00932 -0.00498 0.00745 0.55499 R6 -0.04683 -0.00190 -0.08522 -0.00234 -0.00203 A1 0.01492 0.01109 0.01835 0.00631 0.00658 A2 -0.00714 -0.00159 0.00172 0.00055 0.00098 A3 0.00192 0.00842 -0.00611 -0.00440 -0.00464 A4 0.00092 -0.00571 0.00867 0.00332 0.00448 A5 0.01227 -0.00312 0.02198 0.00291 0.00320 A6 0.00000 -0.00009 -0.00040 0.00026 0.00072 D1 0.00185 0.00294 0.00374 -0.00322 -0.00388 D2 -0.00188 -0.00346 -0.00391 0.00335 0.00409 D3 0.00093 0.00115 0.00225 0.00114 0.00046 R6 A1 A2 A3 A4 R6 0.06577 A1 -0.00156 0.16337 A2 -0.00118 -0.00395 0.15854 A3 0.00189 -0.02157 -0.00459 0.11067 A4 -0.00281 0.01247 -0.00413 -0.06817 0.07462 A5 -0.01312 -0.00246 0.00105 0.00269 0.00194 A6 0.00028 0.00049 0.00014 -0.00081 0.00216 D1 -0.00200 -0.00464 -0.00191 0.00269 -0.00196 D2 0.00217 0.00514 0.00201 -0.00065 -0.00034 D3 -0.00016 0.00009 -0.00228 -0.00829 -0.01075 A5 A6 D1 D2 D3 A5 0.01492 A6 0.00031 0.00286 D1 0.00059 -0.00077 0.00272 D2 -0.00067 0.00016 -0.00144 0.00218 D3 0.00336 -0.00065 -0.00026 0.00073 0.01610 ITU= 0 1 0 Eigenvalues --- 0.00089 0.00269 0.00340 0.01370 0.10903 Eigenvalues --- 0.13034 0.17445 0.24327 0.54533 0.54677 Eigenvalues --- 0.570451000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.04062270D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07876 -0.07876 Iteration 1 RMS(Cart)= 0.00082894 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.21564 0.00279 -0.00000 0.00000 0.00000 5.21564 R2 1.81753 -0.00000 -0.00001 -0.00001 -0.00002 1.81751 R3 1.83525 0.00135 -0.00002 -0.00002 -0.00004 1.83522 R4 1.82206 -0.00001 0.00001 -0.00003 -0.00001 1.82205 R5 1.82201 -0.00001 0.00001 -0.00002 -0.00001 1.82200 R6 3.40304 0.00138 -0.00014 -0.00020 -0.00034 3.40270 A1 1.84957 0.00000 0.00006 -0.00005 0.00001 1.84959 A2 1.84320 -0.00002 0.00003 -0.00002 0.00002 1.84321 A3 1.92748 0.00003 0.00022 0.00058 0.00080 1.92828 A4 1.93874 -0.00003 0.00025 0.00032 0.00057 1.93931 A5 3.33653 -0.00033 -0.00067 -0.00097 -0.00164 3.33489 A6 3.12887 0.00001 0.00011 -0.00009 0.00002 3.12890 D1 2.14552 -0.00001 -0.00094 0.00061 -0.00034 2.14518 D2 -2.14001 0.00002 -0.00052 0.00127 0.00075 -2.13926 D3 2.09005 0.00000 0.00042 0.00086 0.00128 2.09133 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001646 0.001800 YES RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-2.526918D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.76 -DE/DX = 0.0028 ! ! R2 R(1,5) 0.9618 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9712 -DE/DX = 0.0014 ! ! R4 R(2,3) 0.9642 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9642 -DE/DX = 0.0 ! ! R6 R(2,6) 1.8008 -DE/DX = 0.0014 ! ! A1 A(5,1,6) 105.9728 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.6074 -DE/DX = 0.0 ! ! A3 A(3,2,6) 110.4367 -DE/DX = 0.0 ! ! A4 A(4,2,6) 111.0818 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 191.169 -DE/DX = -0.0003 ! ! A6 L(1,6,2,5,-2) 179.2712 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 122.9291 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -122.6134 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 119.7511 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01018659 RMS(Int)= 0.00840682 Iteration 2 RMS(Cart)= 0.00001963 RMS(Int)= 0.00840681 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00840681 Iteration 1 RMS(Cart)= 0.00336223 RMS(Int)= 0.00277294 Iteration 2 RMS(Cart)= 0.00110933 RMS(Int)= 0.00306415 Iteration 3 RMS(Cart)= 0.00036597 RMS(Int)= 0.00327038 Iteration 4 RMS(Cart)= 0.00012073 RMS(Int)= 0.00334776 Iteration 5 RMS(Cart)= 0.00003983 RMS(Int)= 0.00337420 Iteration 6 RMS(Cart)= 0.00001314 RMS(Int)= 0.00338302 Iteration 7 RMS(Cart)= 0.00000433 RMS(Int)= 0.00338594 Iteration 8 RMS(Cart)= 0.00000143 RMS(Int)= 0.00338691 Iteration 9 RMS(Cart)= 0.00000047 RMS(Int)= 0.00338722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001045 -0.012397 -0.031348 2 8 0 0.002157 0.007419 2.758581 3 1 0 0.917296 0.017171 3.062030 4 1 0 -0.382994 0.834575 3.070155 5 1 0 -0.473943 -0.762844 -0.400460 6 1 0 -0.065603 -0.104187 0.947918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.790000 0.000000 3 H 3.226357 0.964187 0.000000 4 H 3.237927 0.964161 1.535894 0.000000 5 H 0.961784 3.286262 3.812192 3.821674 0.000000 6 H 0.985814 1.815364 2.334585 2.342200 1.555215 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.1837801 6.9515568 6.9465879 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.2707152776 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= 78 RedAO= T EigKep= 1.48D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002041 -0.003258 -0.005218 Rot= 1.000000 0.000532 -0.000349 -0.000012 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927267105 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 -0.000497264 -0.000633019 0.009376300 2 8 0.000009333 -0.000011692 0.003132808 3 1 0.000024576 -0.000027638 -0.000021531 4 1 -0.000042181 0.000020524 -0.000053083 5 1 -0.000156143 -0.000239364 0.000380553 6 1 0.000661679 0.000891190 -0.012815048 ------------------------------------------------------------------- Cartesian Forces: Max 0.012815048 RMS 0.003830206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007675571 RMS 0.002488111 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 0.07711 R2 -0.01659 0.55345 R3 0.10302 -0.00496 0.22774 R4 -0.00388 -0.00722 -0.00506 0.55299 R5 -0.00439 -0.00932 -0.00498 0.00745 0.55499 R6 -0.04683 -0.00190 -0.08522 -0.00234 -0.00203 A1 0.01492 0.01109 0.01835 0.00631 0.00658 A2 -0.00714 -0.00159 0.00172 0.00055 0.00098 A3 0.00192 0.00842 -0.00611 -0.00440 -0.00464 A4 0.00092 -0.00571 0.00867 0.00332 0.00448 A5 0.01227 -0.00312 0.02198 0.00291 0.00320 A6 0.00000 -0.00009 -0.00040 0.00026 0.00072 D1 0.00185 0.00294 0.00374 -0.00322 -0.00388 D2 -0.00188 -0.00346 -0.00391 0.00335 0.00409 D3 0.00093 0.00115 0.00225 0.00114 0.00046 R6 A1 A2 A3 A4 R6 0.06577 A1 -0.00156 0.16337 A2 -0.00118 -0.00395 0.15854 A3 0.00189 -0.02157 -0.00459 0.11067 A4 -0.00281 0.01247 -0.00413 -0.06817 0.07462 A5 -0.01312 -0.00246 0.00105 0.00269 0.00194 A6 0.00028 0.00049 0.00014 -0.00081 0.00216 D1 -0.00200 -0.00464 -0.00191 0.00269 -0.00196 D2 0.00217 0.00514 0.00201 -0.00065 -0.00034 D3 -0.00016 0.00009 -0.00228 -0.00829 -0.01075 A5 A6 D1 D2 D3 A5 0.01492 A6 0.00031 0.00286 D1 0.00059 -0.00077 0.00272 D2 -0.00067 0.00016 -0.00144 0.00218 D3 0.00336 -0.00065 -0.00026 0.00073 0.01610 ITU= 0 Eigenvalues --- 0.00089 0.00269 0.00340 0.01369 0.10909 Eigenvalues --- 0.13034 0.17445 0.24312 0.54533 0.54677 Eigenvalues --- 0.570451000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.57710539D-04 EMin= 8.90662134D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00678854 RMS(Int)= 0.00000594 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.27234 -0.00216 0.00000 0.00000 0.00000 5.27234 R2 1.81751 0.00012 0.00000 0.00014 0.00014 1.81764 R3 1.86292 -0.00768 0.00000 -0.02770 -0.02770 1.83522 R4 1.82205 0.00002 0.00000 -0.00009 -0.00009 1.82196 R5 1.82200 0.00002 0.00000 -0.00011 -0.00011 1.82190 R6 3.43054 0.00520 0.00000 0.02738 0.02738 3.45792 A1 1.84958 -0.00084 0.00000 -0.00209 -0.00209 1.84749 A2 1.84291 -0.00005 0.00000 -0.00009 -0.00009 1.84282 A3 1.92832 0.00000 0.00000 -0.00194 -0.00194 1.92638 A4 1.93923 -0.00011 0.00000 0.00097 0.00097 1.94020 A5 3.32864 -0.00122 0.00000 -0.00081 -0.00081 3.32783 A6 3.12901 0.00002 0.00000 -0.00113 -0.00113 3.12787 D1 2.14484 -0.00013 0.00000 -0.00075 -0.00075 2.14409 D2 -2.13891 0.00013 0.00000 -0.00068 -0.00068 -2.13960 D3 2.09114 -0.00009 0.00000 -0.00185 -0.00185 2.08929 Item Value Threshold Converged? Maximum Force 0.006622 0.000450 NO RMS Force 0.002477 0.000300 NO Maximum Displacement 0.023548 0.001800 NO RMS Displacement 0.006789 0.001200 NO Predicted change in Energy=-1.791312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001244 -0.012646 -0.029196 2 8 0 0.001646 0.007696 2.760729 3 1 0 0.917088 0.016889 3.063123 4 1 0 -0.382832 0.834603 3.073620 5 1 0 -0.473952 -0.763765 -0.396857 6 1 0 -0.065235 -0.103038 0.935456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.790000 0.000000 3 H 3.225226 0.964137 0.000000 4 H 3.239261 0.964106 1.535760 0.000000 5 H 0.961856 3.285072 3.809971 3.821949 0.000000 6 H 0.971157 1.829851 2.346552 2.356222 1.542293 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.1456013 6.9506102 6.9457077 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.3180519729 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= 78 RedAO= T EigKep= 1.46D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000301 -0.000349 0.002843 Rot= 1.000000 0.000068 0.000094 0.000153 Ang= 0.02 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.927448675 A.U. after 10 cycles NFock= 10 Conv=0.73D-09 -V/T= 2.0031 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 -0.000014366 -0.000055256 -0.003120996 2 8 0.000018282 -0.000024980 0.003077879 3 1 0.000005489 -0.000001643 0.000026003 4 1 -0.000015206 0.000016996 -0.000020243 5 1 -0.000002273 -0.000001017 0.000000578 6 1 0.000008074 0.000065901 0.000036778 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120996 RMS 0.001033483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002081835 RMS 0.000657208 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= -1.82D-04 DEPred=-1.79D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 4.7036D-01 1.1743D-01 Trust test= 1.01D+00 RLast= 3.91D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07821 R2 -0.01659 0.55345 R3 0.10419 -0.00491 0.22789 R4 -0.00372 -0.00723 -0.00473 0.55299 R5 -0.00423 -0.00932 -0.00464 0.00745 0.55499 R6 -0.04765 -0.00192 -0.08583 -0.00250 -0.00220 A1 0.01499 0.01110 0.01827 0.00634 0.00661 A2 -0.00756 -0.00158 0.00084 0.00055 0.00098 A3 0.00226 0.00841 -0.00542 -0.00440 -0.00464 A4 0.00018 -0.00569 0.00713 0.00332 0.00448 A5 0.01162 -0.00310 0.02040 0.00295 0.00324 A6 -0.00003 -0.00009 -0.00046 0.00026 0.00072 D1 0.00144 0.00295 0.00286 -0.00321 -0.00388 D2 -0.00141 -0.00347 -0.00291 0.00334 0.00408 D3 0.00091 0.00115 0.00218 0.00115 0.00046 R6 A1 A2 A3 A4 R6 0.06632 A1 -0.00157 0.16336 A2 -0.00076 -0.00404 0.15853 A3 0.00155 -0.02150 -0.00458 0.11067 A4 -0.00207 0.01232 -0.00415 -0.06817 0.07459 A5 -0.01241 -0.00263 0.00094 0.00276 0.00176 A6 0.00031 0.00048 0.00014 -0.00081 0.00216 D1 -0.00158 -0.00472 -0.00193 0.00270 -0.00200 D2 0.00170 0.00524 0.00203 -0.00066 -0.00030 D3 -0.00014 0.00008 -0.00229 -0.00828 -0.01077 A5 A6 D1 D2 D3 A5 0.01457 A6 0.00030 0.00286 D1 0.00047 -0.00076 0.00269 D2 -0.00054 0.00016 -0.00141 0.00215 D3 0.00334 -0.00065 -0.00027 0.00074 0.01610 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00269 0.00340 0.01371 0.10908 Eigenvalues --- 0.13045 0.17476 0.24294 0.54532 0.54676 Eigenvalues --- 0.570451000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.61353271D-07 EMin= 8.90666090D-04 Quartic linear search produced a step of -0.00264. Iteration 1 RMS(Cart)= 0.00387692 RMS(Int)= 0.00001509 Iteration 2 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000745 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000745 Iteration 1 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.27234 0.00208 -0.00000 0.00000 -0.00000 5.27233 R2 1.81764 0.00000 -0.00000 -0.00004 -0.00004 1.81761 R3 1.83522 0.00103 0.00007 -0.00001 0.00009 1.83531 R4 1.82196 0.00001 0.00000 0.00003 0.00003 1.82199 R5 1.82190 0.00001 0.00000 0.00003 0.00003 1.82193 R6 3.45792 0.00100 -0.00007 -0.00182 -0.00187 3.45604 A1 1.84749 -0.00000 0.00001 -0.00018 -0.00017 1.84732 A2 1.84282 -0.00001 0.00000 0.00016 0.00015 1.84297 A3 1.92638 0.00003 0.00001 0.00233 0.00233 1.92871 A4 1.94020 -0.00005 -0.00000 0.00226 0.00226 1.94245 A5 3.32783 -0.00030 0.00000 -0.00819 -0.00819 3.31964 A6 3.12787 0.00000 0.00000 -0.00057 -0.00057 3.12731 D1 2.14409 -0.00001 0.00000 -0.00073 -0.00073 2.14336 D2 -2.13960 0.00002 0.00000 0.00359 0.00360 -2.13600 D3 2.08929 0.00000 0.00000 0.00412 0.00412 2.09341 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008272 0.001800 NO RMS Displacement 0.003877 0.001200 NO Predicted change in Energy=-3.716342D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001479 -0.013234 -0.031310 2 8 0 0.002070 0.008232 2.758607 3 1 0 0.916421 0.015841 3.064380 4 1 0 -0.383860 0.833197 3.074874 5 1 0 -0.475699 -0.765637 -0.393689 6 1 0 -0.062453 -0.098661 0.934014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.789999 0.000000 3 H 3.228198 0.964154 0.000000 4 H 3.242423 0.964123 1.535875 0.000000 5 H 0.961835 3.280870 3.808799 3.820423 0.000000 6 H 0.971203 1.828860 2.347288 2.356892 1.542215 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.2613353 6.9503294 6.9452173 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.3181593687 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= 78 RedAO= T EigKep= 1.46D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000367 -0.000770 -0.002803 Rot= 1.000000 0.000136 -0.000013 0.000083 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927449072 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0031 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 0.000012084 -0.000004609 -0.003086219 2 8 0.000031751 0.000010469 0.003099435 3 1 -0.000013730 0.000000437 0.000021045 4 1 -0.000001982 -0.000000083 -0.000021136 5 1 -0.000011420 -0.000017369 0.000003548 6 1 -0.000016702 0.000011156 -0.000016673 ------------------------------------------------------------------- Cartesian Forces: Max 0.003099435 RMS 0.001031039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002071244 RMS 0.000653699 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.96D-07 DEPred=-3.72D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.06D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07825 R2 -0.01666 0.55386 R3 0.10429 -0.00508 0.22814 R4 -0.00353 -0.00778 -0.00442 0.55335 R5 -0.00403 -0.00989 -0.00432 0.00782 0.55537 R6 -0.04792 -0.00133 -0.08627 -0.00281 -0.00252 A1 0.01506 0.01069 0.01844 0.00694 0.00722 A2 -0.00757 -0.00163 0.00084 0.00067 0.00111 A3 0.00253 0.00827 -0.00512 -0.00522 -0.00550 A4 -0.00017 -0.00531 0.00670 0.00399 0.00518 A5 0.01079 -0.00106 0.01914 0.00218 0.00246 A6 -0.00007 0.00001 -0.00052 0.00022 0.00068 D1 0.00138 0.00307 0.00277 -0.00320 -0.00386 D2 -0.00131 -0.00369 -0.00277 0.00336 0.00410 D3 0.00089 0.00122 0.00215 0.00109 0.00040 R6 A1 A2 A3 A4 R6 0.06661 A1 -0.00223 0.16377 A2 -0.00090 -0.00400 0.15853 A3 0.00262 -0.02124 -0.00442 0.10798 A4 -0.00300 0.01180 -0.00436 -0.06513 0.07127 A5 -0.01197 -0.00490 0.00042 0.00733 -0.00247 A6 0.00033 0.00037 0.00012 -0.00060 0.00198 D1 -0.00164 -0.00486 -0.00197 0.00312 -0.00242 D2 0.00173 0.00549 0.00210 -0.00132 0.00035 D3 -0.00009 0.00001 -0.00230 -0.00819 -0.01083 A5 A6 D1 D2 D3 A5 0.01448 A6 0.00033 0.00286 D1 0.00015 -0.00078 0.00265 D2 -0.00021 0.00017 -0.00135 0.00207 D3 0.00348 -0.00064 -0.00027 0.00073 0.01611 ITU= 0 1 0 Eigenvalues --- 0.00089 0.00273 0.00331 0.01324 0.10885 Eigenvalues --- 0.12767 0.17343 0.24300 0.54514 0.54672 Eigenvalues --- 0.571871000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.96331370D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21104 -0.21104 Iteration 1 RMS(Cart)= 0.00090986 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000170 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.27233 0.00207 -0.00000 0.00000 -0.00000 5.27233 R2 1.81761 0.00002 -0.00001 0.00003 0.00002 1.81763 R3 1.83531 0.00100 0.00002 -0.00004 -0.00002 1.83529 R4 1.82199 -0.00001 0.00001 -0.00001 -0.00001 1.82198 R5 1.82193 -0.00001 0.00001 -0.00001 -0.00001 1.82192 R6 3.45604 0.00103 -0.00040 0.00002 -0.00038 3.45567 A1 1.84732 -0.00002 -0.00004 -0.00010 -0.00013 1.84719 A2 1.84297 -0.00001 0.00003 -0.00000 0.00003 1.84300 A3 1.92871 0.00003 0.00049 0.00025 0.00074 1.92945 A4 1.94245 -0.00004 0.00048 -0.00024 0.00023 1.94269 A5 3.31964 -0.00023 -0.00173 -0.00013 -0.00186 3.31778 A6 3.12731 0.00000 -0.00012 0.00037 0.00025 3.12756 D1 2.14336 -0.00001 -0.00015 -0.00059 -0.00075 2.14260 D2 -2.13600 0.00001 0.00076 -0.00056 0.00020 -2.13580 D3 2.09341 0.00001 0.00087 0.00017 0.00104 2.09445 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001890 0.001800 NO RMS Displacement 0.000910 0.001200 YES Predicted change in Energy=-2.866666D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001297 -0.013184 -0.031789 2 8 0 0.002212 0.008305 2.758128 3 1 0 0.916246 0.015520 3.064848 4 1 0 -0.384027 0.832916 3.074931 5 1 0 -0.475962 -0.766159 -0.392905 6 1 0 -0.061809 -0.097661 0.933662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.789999 0.000000 3 H 3.229104 0.964151 0.000000 4 H 3.242849 0.964121 1.535886 0.000000 5 H 0.961848 3.279856 3.808585 3.819867 0.000000 6 H 0.971192 1.828661 2.347627 2.356868 1.542139 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.2779583 6.9502812 6.9451691 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.3183000094 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= 78 RedAO= T EigKep= 1.46D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000252 0.000081 -0.000633 Rot= 1.000000 -0.000000 -0.000042 -0.000047 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927449110 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0031 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 0.000006552 -0.000011529 -0.003100179 2 8 0.000031643 0.000013141 0.003100408 3 1 -0.000011465 0.000000489 0.000021254 4 1 -0.000002711 0.000002014 -0.000018275 5 1 -0.000004796 -0.000006604 0.000003220 6 1 -0.000019224 0.000002489 -0.000006428 ------------------------------------------------------------------- Cartesian Forces: Max 0.003100408 RMS 0.001033506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002076326 RMS 0.000655265 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.87D-08 DEPred=-2.87D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 2.44D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07837 R2 -0.01636 0.55186 R3 0.10425 -0.00361 0.22742 R4 -0.00394 -0.00660 -0.00546 0.55293 R5 -0.00434 -0.00890 -0.00519 0.00741 0.55500 R6 -0.04770 -0.00191 -0.08580 -0.00261 -0.00230 A1 0.01418 0.01405 0.01580 0.00549 0.00591 A2 -0.00757 -0.00168 0.00082 0.00066 0.00111 A3 0.00674 -0.00375 0.00487 -0.00166 -0.00184 A4 -0.00350 0.00453 -0.00140 0.00091 0.00208 A5 0.01207 -0.00170 0.02068 0.00126 0.00194 A6 0.00003 -0.00016 -0.00034 0.00022 0.00070 D1 0.00148 0.00285 0.00295 -0.00319 -0.00383 D2 -0.00140 -0.00356 -0.00290 0.00339 0.00410 D3 0.00117 0.00053 0.00275 0.00125 0.00058 R6 A1 A2 A3 A4 R6 0.06649 A1 -0.00159 0.15917 A2 -0.00085 -0.00398 0.15853 A3 0.00141 -0.00790 -0.00430 0.08081 A4 -0.00192 0.00058 -0.00444 -0.04084 0.04981 A5 -0.01162 -0.00627 0.00056 0.01995 -0.01204 A6 0.00034 0.00047 0.00012 -0.00037 0.00185 D1 -0.00161 -0.00472 -0.00196 0.00332 -0.00251 D2 0.00170 0.00547 0.00209 -0.00184 0.00071 D3 -0.00013 0.00069 -0.00229 -0.00920 -0.00987 A5 A6 D1 D2 D3 A5 0.02040 A6 0.00073 0.00288 D1 0.00063 -0.00075 0.00268 D2 -0.00065 0.00014 -0.00138 0.00210 D3 0.00443 -0.00062 -0.00024 0.00068 0.01609 ITU= 0 0 1 0 Eigenvalues --- 0.00089 0.00277 0.00305 0.01398 0.09741 Eigenvalues --- 0.11307 0.15825 0.24046 0.54503 0.54684 Eigenvalues --- 0.568821000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.04564173D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.84212 -0.84212 0.00000 Iteration 1 RMS(Cart)= 0.00074301 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.27233 0.00208 -0.00000 0.00000 0.00000 5.27234 R2 1.81763 0.00001 0.00002 -0.00000 0.00002 1.81765 R3 1.83529 0.00101 -0.00002 0.00000 -0.00001 1.83527 R4 1.82198 -0.00000 -0.00001 -0.00000 -0.00001 1.82197 R5 1.82192 -0.00000 -0.00000 0.00000 -0.00000 1.82192 R6 3.45567 0.00103 -0.00032 0.00005 -0.00027 3.45540 A1 1.84719 -0.00001 -0.00011 0.00001 -0.00011 1.84708 A2 1.84300 -0.00001 0.00002 0.00000 0.00002 1.84302 A3 1.92945 0.00003 0.00063 0.00026 0.00089 1.93034 A4 1.94269 -0.00004 0.00020 -0.00035 -0.00015 1.94253 A5 3.31778 -0.00021 -0.00156 0.00025 -0.00131 3.31647 A6 3.12756 0.00001 0.00021 0.00062 0.00083 3.12839 D1 2.14260 -0.00001 -0.00063 -0.00019 -0.00082 2.14178 D2 -2.13580 0.00001 0.00017 -0.00028 -0.00011 -2.13591 D3 2.09445 0.00001 0.00088 0.00013 0.00100 2.09545 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001229 0.001800 YES RMS Displacement 0.000743 0.001200 YES Predicted change in Energy=-2.603333D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.79 -DE/DX = 0.0021 ! ! R2 R(1,5) 0.9618 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9712 -DE/DX = 0.001 ! ! R4 R(2,3) 0.9642 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9641 -DE/DX = 0.0 ! ! R6 R(2,6) 1.8287 -DE/DX = 0.001 ! ! A1 A(5,1,6) 105.8361 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.5961 -DE/DX = 0.0 ! ! A3 A(3,2,6) 110.5496 -DE/DX = 0.0 ! ! A4 A(4,2,6) 111.3077 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 190.0948 -DE/DX = -0.0002 ! ! A6 L(1,6,2,5,-2) 179.196 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 122.7622 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -122.3721 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 120.0032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01018942 RMS(Int)= 0.00841426 Iteration 2 RMS(Cart)= 0.00001846 RMS(Int)= 0.00841425 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00841425 Iteration 1 RMS(Cart)= 0.00336917 RMS(Int)= 0.00278029 Iteration 2 RMS(Cart)= 0.00111358 RMS(Int)= 0.00307251 Iteration 3 RMS(Cart)= 0.00036802 RMS(Int)= 0.00327985 Iteration 4 RMS(Cart)= 0.00012162 RMS(Int)= 0.00335780 Iteration 5 RMS(Cart)= 0.00004019 RMS(Int)= 0.00338448 Iteration 6 RMS(Cart)= 0.00001328 RMS(Int)= 0.00339340 Iteration 7 RMS(Cart)= 0.00000439 RMS(Int)= 0.00339636 Iteration 8 RMS(Cart)= 0.00000145 RMS(Int)= 0.00339734 Iteration 9 RMS(Cart)= 0.00000048 RMS(Int)= 0.00339766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000635 -0.015591 -0.050494 2 8 0 0.003609 0.010197 2.769385 3 1 0 0.917315 0.017380 3.077067 4 1 0 -0.382812 0.834730 3.086162 5 1 0 -0.478836 -0.770873 -0.405523 6 1 0 -0.060682 -0.096106 0.930278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.820000 0.000000 3 H 3.259656 0.964146 0.000000 4 H 3.272264 0.964118 1.535733 0.000000 5 H 0.961859 3.304976 3.833930 3.844353 0.000000 6 H 0.985901 1.843298 2.361792 2.370244 1.553876 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.1104884 6.8101127 6.8054408 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.0649146082 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= 78 RedAO= T EigKep= 1.50D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002501 -0.002883 -0.004927 Rot= 1.000000 0.000472 -0.000399 -0.000109 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927413504 A.U. after 8 cycles NFock= 8 Conv=0.57D-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 -0.000419815 -0.000492237 0.010437776 2 8 0.000019744 -0.000008844 0.002174453 3 1 0.000020347 -0.000024519 -0.000015147 4 1 -0.000038865 0.000020504 -0.000051774 5 1 -0.000150360 -0.000229389 0.000380140 6 1 0.000568948 0.000734485 -0.012925448 ------------------------------------------------------------------- Cartesian Forces: Max 0.012925448 RMS 0.003959871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008030235 RMS 0.002565711 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 0.07837 R2 -0.01636 0.55186 R3 0.10425 -0.00361 0.22742 R4 -0.00394 -0.00660 -0.00546 0.55293 R5 -0.00434 -0.00890 -0.00519 0.00741 0.55500 R6 -0.04770 -0.00191 -0.08580 -0.00261 -0.00230 A1 0.01418 0.01405 0.01580 0.00549 0.00591 A2 -0.00757 -0.00168 0.00082 0.00066 0.00111 A3 0.00674 -0.00375 0.00487 -0.00166 -0.00184 A4 -0.00350 0.00453 -0.00140 0.00091 0.00208 A5 0.01207 -0.00170 0.02068 0.00126 0.00194 A6 0.00003 -0.00016 -0.00034 0.00022 0.00070 D1 0.00148 0.00285 0.00295 -0.00319 -0.00383 D2 -0.00140 -0.00356 -0.00290 0.00339 0.00410 D3 0.00117 0.00053 0.00275 0.00125 0.00058 R6 A1 A2 A3 A4 R6 0.06649 A1 -0.00159 0.15917 A2 -0.00085 -0.00398 0.15853 A3 0.00141 -0.00790 -0.00430 0.08081 A4 -0.00192 0.00058 -0.00444 -0.04084 0.04981 A5 -0.01162 -0.00627 0.00056 0.01995 -0.01204 A6 0.00034 0.00047 0.00012 -0.00037 0.00185 D1 -0.00161 -0.00472 -0.00196 0.00332 -0.00251 D2 0.00170 0.00547 0.00209 -0.00184 0.00071 D3 -0.00013 0.00069 -0.00229 -0.00920 -0.00987 A5 A6 D1 D2 D3 A5 0.02040 A6 0.00073 0.00288 D1 0.00063 -0.00075 0.00268 D2 -0.00065 0.00014 -0.00138 0.00210 D3 0.00443 -0.00062 -0.00024 0.00068 0.01609 ITU= 0 Eigenvalues --- 0.00089 0.00277 0.00305 0.01398 0.09744 Eigenvalues --- 0.11308 0.15825 0.24033 0.54503 0.54684 Eigenvalues --- 0.568821000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.61573592D-04 EMin= 8.89881566D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00724015 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00001020 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32903 -0.00284 0.00000 0.00000 -0.00000 5.32903 R2 1.81765 0.00011 0.00000 0.00019 0.00019 1.81784 R3 1.86308 -0.00803 0.00000 -0.02776 -0.02775 1.83533 R4 1.82197 0.00001 0.00000 -0.00009 -0.00009 1.82188 R5 1.82192 0.00002 0.00000 -0.00008 -0.00008 1.82184 R6 3.48333 0.00494 0.00000 0.02697 0.02698 3.51031 A1 1.84708 -0.00083 0.00000 -0.00227 -0.00227 1.84481 A2 1.84275 -0.00005 0.00000 -0.00002 -0.00001 1.84273 A3 1.93038 0.00001 0.00000 0.00139 0.00139 1.93177 A4 1.94245 -0.00011 0.00000 -0.00149 -0.00149 1.94097 A5 3.31077 -0.00103 0.00000 -0.00318 -0.00319 3.30758 A6 3.12851 0.00002 0.00000 0.00281 0.00281 3.13133 D1 2.14146 -0.00011 0.00000 -0.00137 -0.00137 2.14010 D2 -2.13559 0.00011 0.00000 -0.00026 -0.00026 -2.13586 D3 2.09528 -0.00008 0.00000 0.00085 0.00085 2.09613 Item Value Threshold Converged? Maximum Force 0.006636 0.000450 NO RMS Force 0.002488 0.000300 NO Maximum Displacement 0.024345 0.001800 NO RMS Displacement 0.007241 0.001200 NO Predicted change in Energy=-1.810694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001515 -0.015146 -0.048900 2 8 0 0.004075 0.009938 2.770982 3 1 0 0.916995 0.016947 3.080846 4 1 0 -0.383099 0.834226 3.087347 5 1 0 -0.479674 -0.772049 -0.400795 6 1 0 -0.058823 -0.094178 0.917395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.819999 0.000000 3 H 3.261901 0.964099 0.000000 4 H 3.271557 0.964076 1.535653 0.000000 5 H 0.961961 3.302376 3.833409 3.841430 0.000000 6 H 0.971214 1.857574 2.375939 2.382389 1.540861 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.0474786 6.8092230 6.8047043 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.1130864897 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= 78 RedAO= T EigKep= 1.48D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001243 0.000634 0.002112 Rot= 1.000000 -0.000095 -0.000180 -0.000269 Ang= -0.04 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.927597636 A.U. after 10 cycles NFock= 10 Conv=0.67D-09 -V/T= 2.0031 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 -0.000049831 -0.000084365 -0.002132440 2 8 0.000013357 -0.000004546 0.002135694 3 1 -0.000001465 0.000001634 0.000018439 4 1 -0.000003788 0.000009877 -0.000006505 5 1 0.000019099 0.000031162 -0.000011398 6 1 0.000022628 0.000046238 -0.000003788 ------------------------------------------------------------------- Cartesian Forces: Max 0.002135694 RMS 0.000711919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001437022 RMS 0.000453896 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= -1.84D-04 DEPred=-1.81D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 4.7036D-01 1.1727D-01 Trust test= 1.02D+00 RLast= 3.91D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07924 R2 -0.01672 0.55188 R3 0.10520 -0.00433 0.22762 R4 -0.00389 -0.00660 -0.00535 0.55293 R5 -0.00425 -0.00891 -0.00500 0.00741 0.55500 R6 -0.04817 -0.00156 -0.08593 -0.00266 -0.00239 A1 0.01479 0.01396 0.01687 0.00550 0.00592 A2 -0.00766 -0.00168 0.00062 0.00067 0.00111 A3 0.00708 -0.00376 0.00557 -0.00166 -0.00184 A4 -0.00373 0.00453 -0.00189 0.00091 0.00209 A5 0.01181 -0.00176 0.01997 0.00127 0.00196 A6 0.00006 -0.00016 -0.00029 0.00022 0.00070 D1 0.00143 0.00284 0.00283 -0.00319 -0.00383 D2 -0.00134 -0.00355 -0.00276 0.00339 0.00410 D3 0.00116 0.00052 0.00272 0.00125 0.00059 R6 A1 A2 A3 A4 R6 0.06657 A1 -0.00211 0.15937 A2 -0.00076 -0.00400 0.15853 A3 0.00107 -0.00784 -0.00429 0.08081 A4 -0.00168 0.00054 -0.00445 -0.04083 0.04979 A5 -0.01128 -0.00623 0.00054 0.02002 -0.01210 A6 0.00031 0.00047 0.00012 -0.00037 0.00185 D1 -0.00155 -0.00472 -0.00197 0.00332 -0.00252 D2 0.00164 0.00547 0.00209 -0.00185 0.00072 D3 -0.00012 0.00070 -0.00229 -0.00919 -0.00987 A5 A6 D1 D2 D3 A5 0.02026 A6 0.00074 0.00288 D1 0.00061 -0.00075 0.00267 D2 -0.00063 0.00014 -0.00138 0.00210 D3 0.00442 -0.00061 -0.00024 0.00068 0.01609 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00277 0.00305 0.01399 0.09743 Eigenvalues --- 0.11304 0.15815 0.24065 0.54504 0.54684 Eigenvalues --- 0.568821000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.44551495D-07 EMin= 8.89918787D-04 Quartic linear search produced a step of 0.00076. Iteration 1 RMS(Cart)= 0.00242340 RMS(Int)= 0.00000636 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32903 0.00144 -0.00000 0.00000 0.00000 5.32903 R2 1.81784 -0.00003 0.00000 -0.00005 -0.00005 1.81779 R3 1.83533 0.00070 -0.00002 -0.00001 -0.00002 1.83531 R4 1.82188 0.00000 -0.00000 -0.00001 -0.00001 1.82188 R5 1.82184 0.00001 -0.00000 0.00000 0.00000 1.82184 R6 3.51031 0.00071 0.00002 -0.00097 -0.00094 3.50937 A1 1.84481 0.00004 -0.00000 0.00009 0.00009 1.84490 A2 1.84273 -0.00001 -0.00000 0.00005 0.00004 1.84278 A3 1.93177 0.00002 0.00000 0.00244 0.00244 1.93421 A4 1.94097 -0.00002 -0.00000 0.00081 0.00081 1.94177 A5 3.30758 -0.00018 -0.00000 -0.00482 -0.00482 3.30276 A6 3.13133 0.00001 0.00000 0.00251 0.00252 3.13384 D1 2.14010 -0.00001 -0.00000 -0.00225 -0.00225 2.13785 D2 -2.13586 0.00001 -0.00000 0.00062 0.00062 -2.13524 D3 2.09613 0.00000 0.00000 0.00342 0.00342 2.09955 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004406 0.001800 NO RMS Displacement 0.002424 0.001200 NO Predicted change in Energy=-1.345603D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.002330 -0.015008 -0.050193 2 8 0 0.004613 0.010229 2.769685 3 1 0 0.916512 0.016165 3.082551 4 1 0 -0.383575 0.833512 3.087430 5 1 0 -0.480456 -0.773313 -0.399029 6 1 0 -0.056805 -0.091846 0.916433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.820000 0.000000 3 H 3.264862 0.964095 0.000000 4 H 3.272615 0.964077 1.535677 0.000000 5 H 0.961934 3.299997 3.833561 3.840139 0.000000 6 H 0.971204 1.857077 2.377200 2.382497 1.540882 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.1583740 6.8088547 6.8042647 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 37.1131039430 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= 78 RedAO= T EigKep= 1.48D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001121 0.000244 -0.001713 Rot= 1.000000 0.000007 -0.000174 -0.000190 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927597781 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0031 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 -0.000013279 -0.000031662 -0.002146849 2 8 0.000020963 0.000007562 0.002146930 3 1 -0.000000541 0.000000064 0.000015779 4 1 -0.000005167 0.000007809 -0.000007680 5 1 0.000005258 0.000009947 -0.000000671 6 1 -0.000007235 0.000006280 -0.000007510 ------------------------------------------------------------------- Cartesian Forces: Max 0.002146930 RMS 0.000715721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001439488 RMS 0.000454427 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.45D-07 DEPred=-1.35D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.36D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07938 R2 -0.01630 0.54997 R3 0.10549 -0.00474 0.22774 R4 -0.00388 -0.00603 -0.00514 0.55284 R5 -0.00428 -0.00811 -0.00472 0.00727 0.55476 R6 -0.04813 -0.00103 -0.08573 -0.00270 -0.00249 A1 0.01405 0.01618 0.01718 0.00467 0.00481 A2 -0.00755 -0.00258 0.00037 0.00088 0.00143 A3 0.00704 -0.00096 0.00657 -0.00214 -0.00261 A4 -0.00373 0.00184 -0.00289 0.00135 0.00280 A5 0.01272 -0.00233 0.02040 0.00193 0.00274 A6 -0.00002 -0.00000 -0.00028 0.00015 0.00060 D1 0.00147 0.00232 0.00266 -0.00308 -0.00366 D2 -0.00135 -0.00295 -0.00255 0.00328 0.00393 D3 0.00117 0.00084 0.00285 0.00120 0.00050 R6 A1 A2 A3 A4 R6 0.06662 A1 -0.00298 0.15712 A2 -0.00059 -0.00283 0.15814 A3 0.00081 -0.01181 -0.00321 0.07827 A4 -0.00146 0.00441 -0.00547 -0.03850 0.04766 A5 -0.01041 -0.00655 -0.00007 0.02299 -0.01510 A6 0.00023 0.00034 0.00022 -0.00071 0.00218 D1 -0.00147 -0.00402 -0.00218 0.00389 -0.00305 D2 0.00158 0.00463 0.00232 -0.00240 0.00123 D3 -0.00014 0.00023 -0.00217 -0.00946 -0.00963 A5 A6 D1 D2 D3 A5 0.02301 A6 0.00063 0.00287 D1 0.00018 -0.00070 0.00256 D2 -0.00001 0.00007 -0.00126 0.00198 D3 0.00481 -0.00066 -0.00018 0.00063 0.01606 ITU= 0 1 0 Eigenvalues --- 0.00089 0.00268 0.00295 0.01423 0.09499 Eigenvalues --- 0.11173 0.15761 0.24064 0.54462 0.54674 Eigenvalues --- 0.567231000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.22517945D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21512 -0.21512 Iteration 1 RMS(Cart)= 0.00051038 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000056 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 5.32903 0.00144 0.00000 0.00000 0.00000 5.32903 R2 1.81779 -0.00001 -0.00001 -0.00001 -0.00002 1.81777 R3 1.83531 0.00070 -0.00000 -0.00002 -0.00003 1.83528 R4 1.82188 0.00000 -0.00000 0.00001 0.00001 1.82188 R5 1.82184 0.00001 0.00000 0.00001 0.00001 1.82185 R6 3.50937 0.00071 -0.00020 0.00006 -0.00014 3.50923 A1 1.84490 0.00001 0.00002 0.00003 0.00005 1.84495 A2 1.84278 -0.00001 0.00001 0.00001 0.00002 1.84279 A3 1.93421 0.00002 0.00053 0.00019 0.00071 1.93493 A4 1.94177 -0.00002 0.00017 -0.00016 0.00001 1.94179 A5 3.30276 -0.00013 -0.00104 0.00020 -0.00084 3.30192 A6 3.13384 0.00000 0.00054 0.00028 0.00083 3.13467 D1 2.13785 -0.00001 -0.00048 0.00032 -0.00017 2.13768 D2 -2.13524 0.00001 0.00013 0.00031 0.00044 -2.13480 D3 2.09955 0.00000 0.00073 0.00014 0.00088 2.10043 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001021 0.001800 YES RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-1.051058D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.82 -DE/DX = 0.0014 ! ! R2 R(1,5) 0.9619 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9712 -DE/DX = 0.0007 ! ! R4 R(2,3) 0.9641 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9641 -DE/DX = 0.0 ! ! R6 R(2,6) 1.8571 -DE/DX = 0.0007 ! ! A1 A(5,1,6) 105.7049 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.5833 -DE/DX = 0.0 ! ! A3 A(3,2,6) 110.8222 -DE/DX = 0.0 ! ! A4 A(4,2,6) 111.2555 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 189.2341 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 179.5559 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 122.4896 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -122.3401 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 120.2953 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01019464 RMS(Int)= 0.00841956 Iteration 2 RMS(Cart)= 0.00001753 RMS(Int)= 0.00841955 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00841955 Iteration 1 RMS(Cart)= 0.00337536 RMS(Int)= 0.00278569 Iteration 2 RMS(Cart)= 0.00111706 RMS(Int)= 0.00307866 Iteration 3 RMS(Cart)= 0.00036964 RMS(Int)= 0.00328682 Iteration 4 RMS(Cart)= 0.00012231 RMS(Int)= 0.00336518 Iteration 5 RMS(Cart)= 0.00004047 RMS(Int)= 0.00339204 Iteration 6 RMS(Cart)= 0.00001339 RMS(Int)= 0.00340103 Iteration 7 RMS(Cart)= 0.00000443 RMS(Int)= 0.00340402 Iteration 8 RMS(Cart)= 0.00000147 RMS(Int)= 0.00340500 Iteration 9 RMS(Cart)= 0.00000049 RMS(Int)= 0.00340533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.004128 -0.017615 -0.068719 2 8 0 0.006012 0.012172 2.781107 3 1 0 0.917679 0.018235 3.094658 4 1 0 -0.382368 0.835398 3.098780 5 1 0 -0.483368 -0.777692 -0.412100 6 1 0 -0.055869 -0.090760 0.913150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.850000 0.000000 3 H 3.295143 0.964099 0.000000 4 H 3.302083 0.964083 1.535543 0.000000 5 H 0.961924 3.325650 3.859246 3.865041 0.000000 6 H 0.985948 1.871814 2.391371 2.396112 1.552713 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.0180410 6.6728119 6.6685747 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.8632294267 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= 78 RedAO= T EigKep= 1.52D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002241 -0.003101 -0.004701 Rot= 1.000000 0.000495 -0.000368 -0.000060 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927509661 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 -0.000317559 -0.000394549 0.011375482 2 8 0.000012372 -0.000006528 0.001330406 3 1 0.000021696 -0.000022881 -0.000020768 4 1 -0.000034638 0.000017538 -0.000042547 5 1 -0.000147330 -0.000228423 0.000379090 6 1 0.000465458 0.000634842 -0.013021663 ------------------------------------------------------------------- Cartesian Forces: Max 0.013021663 RMS 0.004094943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008350366 RMS 0.002648473 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 0.07938 R2 -0.01630 0.54997 R3 0.10549 -0.00474 0.22774 R4 -0.00388 -0.00603 -0.00514 0.55284 R5 -0.00428 -0.00811 -0.00472 0.00727 0.55476 R6 -0.04813 -0.00103 -0.08573 -0.00270 -0.00249 A1 0.01405 0.01618 0.01718 0.00467 0.00481 A2 -0.00755 -0.00258 0.00037 0.00088 0.00143 A3 0.00704 -0.00096 0.00657 -0.00214 -0.00261 A4 -0.00373 0.00184 -0.00289 0.00135 0.00280 A5 0.01272 -0.00233 0.02040 0.00193 0.00274 A6 -0.00002 -0.00000 -0.00028 0.00015 0.00060 D1 0.00147 0.00232 0.00266 -0.00308 -0.00366 D2 -0.00135 -0.00295 -0.00255 0.00328 0.00393 D3 0.00117 0.00084 0.00285 0.00120 0.00050 R6 A1 A2 A3 A4 R6 0.06662 A1 -0.00298 0.15712 A2 -0.00059 -0.00283 0.15814 A3 0.00081 -0.01181 -0.00321 0.07827 A4 -0.00146 0.00441 -0.00547 -0.03850 0.04766 A5 -0.01041 -0.00655 -0.00007 0.02299 -0.01510 A6 0.00023 0.00034 0.00022 -0.00071 0.00218 D1 -0.00147 -0.00402 -0.00218 0.00389 -0.00305 D2 0.00158 0.00463 0.00232 -0.00240 0.00123 D3 -0.00014 0.00023 -0.00217 -0.00946 -0.00963 A5 A6 D1 D2 D3 A5 0.02301 A6 0.00063 0.00287 D1 0.00018 -0.00070 0.00256 D2 -0.00001 0.00007 -0.00126 0.00198 D3 0.00481 -0.00066 -0.00018 0.00063 0.01606 ITU= 0 Eigenvalues --- 0.00089 0.00268 0.00295 0.01423 0.09500 Eigenvalues --- 0.11175 0.15761 0.24053 0.54462 0.54674 Eigenvalues --- 0.567231000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.65840271D-04 EMin= 8.91455106D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00710031 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.38572 -0.00344 0.00000 0.00000 0.00000 5.38572 R2 1.81777 0.00012 0.00000 0.00007 0.00007 1.81784 R3 1.86317 -0.00835 0.00000 -0.02796 -0.02796 1.83522 R4 1.82188 0.00001 0.00000 -0.00008 -0.00008 1.82181 R5 1.82185 0.00001 0.00000 -0.00006 -0.00006 1.82180 R6 3.53722 0.00470 0.00000 0.02746 0.02746 3.56467 A1 1.84495 -0.00082 0.00000 -0.00157 -0.00157 1.84338 A2 1.84253 -0.00004 0.00000 -0.00008 -0.00008 1.84245 A3 1.93496 -0.00000 0.00000 0.00204 0.00204 1.93699 A4 1.94171 -0.00009 0.00000 -0.00140 -0.00140 1.94031 A5 3.29665 -0.00090 0.00000 -0.00208 -0.00209 3.29457 A6 3.13473 0.00001 0.00000 0.00114 0.00114 3.13587 D1 2.13739 -0.00010 0.00000 -0.00184 -0.00184 2.13555 D2 -2.13451 0.00010 0.00000 -0.00067 -0.00067 -2.13517 D3 2.10026 -0.00007 0.00000 0.00163 0.00163 2.10190 Item Value Threshold Converged? Maximum Force 0.006656 0.000450 NO RMS Force 0.002500 0.000300 NO Maximum Displacement 0.024334 0.001800 NO RMS Displacement 0.007101 0.001200 NO Predicted change in Energy=-1.832072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.005109 -0.017297 -0.066935 2 8 0 0.006627 0.012065 2.782890 3 1 0 0.917466 0.017864 3.098718 4 1 0 -0.382421 0.835094 3.100165 5 1 0 -0.483763 -0.778725 -0.408236 6 1 0 -0.054842 -0.089263 0.900272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.850000 0.000000 3 H 3.297535 0.964058 0.000000 4 H 3.301433 0.964054 1.535439 0.000000 5 H 0.961961 3.324021 3.859627 3.863103 0.000000 6 H 0.971155 1.886344 2.406246 2.408583 1.539976 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.0445240 6.6715471 6.6673517 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.9116904191 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= 78 RedAO= T EigKep= 1.50D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001360 0.000478 0.002361 Rot= 1.000000 -0.000063 -0.000208 -0.000278 Ang= -0.04 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.927695698 A.U. after 10 cycles NFock= 10 Conv=0.62D-09 -V/T= 2.0032 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 -0.000005322 0.000000126 -0.001329864 2 8 -0.000000885 0.000010454 0.001317842 3 1 -0.000001594 -0.000002816 -0.000001122 4 1 -0.000000998 -0.000002761 -0.000005934 5 1 -0.000012336 -0.000017347 0.000002517 6 1 0.000021136 0.000012344 0.000016560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329864 RMS 0.000441385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000884166 RMS 0.000279389 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= -1.86D-04 DEPred=-1.83D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 4.7036D-01 1.1834D-01 Trust test= 1.02D+00 RLast= 3.94D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07991 R2 -0.01609 0.54996 R3 0.10612 -0.00428 0.22814 R4 -0.00390 -0.00603 -0.00518 0.55284 R5 -0.00433 -0.00811 -0.00482 0.00727 0.55476 R6 -0.04853 -0.00125 -0.08613 -0.00268 -0.00244 A1 0.01388 0.01623 0.01676 0.00466 0.00481 A2 -0.00753 -0.00258 0.00040 0.00088 0.00143 A3 0.00707 -0.00096 0.00663 -0.00214 -0.00261 A4 -0.00380 0.00185 -0.00304 0.00135 0.00280 A5 0.01235 -0.00227 0.01957 0.00193 0.00274 A6 0.00007 -0.00001 -0.00011 0.00015 0.00060 D1 0.00142 0.00233 0.00255 -0.00308 -0.00366 D2 -0.00130 -0.00296 -0.00243 0.00328 0.00393 D3 0.00111 0.00085 0.00273 0.00120 0.00050 R6 A1 A2 A3 A4 R6 0.06691 A1 -0.00279 0.15703 A2 -0.00061 -0.00283 0.15814 A3 0.00078 -0.01181 -0.00321 0.07827 A4 -0.00139 0.00439 -0.00547 -0.03850 0.04766 A5 -0.01003 -0.00667 -0.00007 0.02300 -0.01513 A6 0.00015 0.00036 0.00022 -0.00071 0.00218 D1 -0.00142 -0.00403 -0.00218 0.00389 -0.00305 D2 0.00152 0.00464 0.00232 -0.00240 0.00124 D3 -0.00008 0.00021 -0.00217 -0.00946 -0.00963 A5 A6 D1 D2 D3 A5 0.02286 A6 0.00065 0.00287 D1 0.00016 -0.00069 0.00255 D2 0.00001 0.00007 -0.00125 0.00197 D3 0.00479 -0.00065 -0.00018 0.00063 0.01606 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00268 0.00295 0.01424 0.09505 Eigenvalues --- 0.11175 0.15765 0.24081 0.54461 0.54673 Eigenvalues --- 0.567231000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.19180437D-07 EMin= 8.91479188D-04 Quartic linear search produced a step of -0.00084. Iteration 1 RMS(Cart)= 0.00240565 RMS(Int)= 0.00000906 Iteration 2 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.38572 0.00088 -0.00000 0.00000 0.00000 5.38572 R2 1.81784 0.00002 -0.00000 0.00003 0.00003 1.81788 R3 1.83522 0.00044 0.00002 0.00001 0.00005 1.83526 R4 1.82181 -0.00000 0.00000 -0.00000 -0.00000 1.82180 R5 1.82180 -0.00000 0.00000 -0.00000 -0.00000 1.82180 R6 3.56467 0.00043 -0.00002 -0.00087 -0.00089 3.56379 A1 1.84338 -0.00002 0.00000 -0.00027 -0.00027 1.84311 A2 1.84245 -0.00000 0.00000 0.00009 0.00009 1.84254 A3 1.93699 0.00000 -0.00000 0.00198 0.00198 1.93897 A4 1.94031 -0.00001 0.00000 0.00029 0.00029 1.94060 A5 3.29457 -0.00012 0.00000 -0.00458 -0.00458 3.28998 A6 3.13587 0.00001 -0.00000 0.00442 0.00442 3.14029 D1 2.13555 -0.00001 0.00000 -0.00104 -0.00104 2.13451 D2 -2.13517 0.00001 0.00000 0.00130 0.00131 -2.13387 D3 2.10190 -0.00000 -0.00000 0.00260 0.00260 2.10449 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004678 0.001800 NO RMS Displacement 0.002407 0.001200 NO Predicted change in Energy=-1.168869D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.005816 -0.017063 -0.068084 2 8 0 0.007140 0.012122 2.781737 3 1 0 0.917018 0.017341 3.100329 4 1 0 -0.383086 0.834319 3.099720 5 1 0 -0.484932 -0.779619 -0.406254 6 1 0 -0.052366 -0.087361 0.899428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.850000 0.000000 3 H 3.300249 0.964057 0.000000 4 H 3.301843 0.964053 1.535488 0.000000 5 H 0.961978 3.321487 3.859629 3.860962 0.000000 6 H 0.971179 1.885875 2.407204 2.408351 1.539851 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.0803931 6.6715010 6.6672652 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.9118531310 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= 78 RedAO= T EigKep= 1.50D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000977 0.000359 -0.001522 Rot= 1.000000 -0.000031 -0.000158 -0.000199 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927695817 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0032 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 -0.000002030 -0.000008904 -0.001311754 2 8 0.000012373 0.000013640 0.001320876 3 1 -0.000004787 -0.000000269 0.000002145 4 1 0.000000755 -0.000002127 -0.000004483 5 1 -0.000003043 -0.000004371 0.000000058 6 1 -0.000003269 0.000002032 -0.000006842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001320876 RMS 0.000438810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000879792 RMS 0.000277779 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.19D-07 DEPred=-1.17D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.41D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07990 R2 -0.01568 0.54922 R3 0.10622 -0.00398 0.22837 R4 -0.00391 -0.00575 -0.00513 0.55284 R5 -0.00439 -0.00778 -0.00482 0.00723 0.55469 R6 -0.04878 -0.00113 -0.08641 -0.00285 -0.00259 A1 0.01348 0.01686 0.01644 0.00438 0.00449 A2 -0.00740 -0.00313 0.00044 0.00096 0.00157 A3 0.00713 -0.00170 0.00654 -0.00213 -0.00250 A4 -0.00387 0.00216 -0.00306 0.00131 0.00272 A5 0.01148 -0.00143 0.01877 0.00129 0.00210 A6 0.00026 -0.00010 0.00009 0.00029 0.00073 D1 0.00140 0.00201 0.00246 -0.00311 -0.00364 D2 -0.00129 -0.00265 -0.00236 0.00330 0.00391 D3 0.00103 0.00094 0.00265 0.00114 0.00044 R6 A1 A2 A3 A4 R6 0.06706 A1 -0.00284 0.15651 A2 -0.00038 -0.00231 0.15788 A3 0.00119 -0.01107 -0.00345 0.07817 A4 -0.00152 0.00410 -0.00533 -0.03837 0.04758 A5 -0.00981 -0.00726 0.00091 0.02460 -0.01570 A6 0.00004 0.00039 0.00002 -0.00107 0.00230 D1 -0.00120 -0.00370 -0.00224 0.00394 -0.00302 D2 0.00132 0.00433 0.00240 -0.00242 0.00120 D3 -0.00007 0.00014 -0.00207 -0.00930 -0.00969 A5 A6 D1 D2 D3 A5 0.02282 A6 0.00043 0.00297 D1 0.00096 -0.00089 0.00263 D2 -0.00074 0.00024 -0.00131 0.00201 D3 0.00475 -0.00067 -0.00010 0.00056 0.01605 ITU= 0 1 0 Eigenvalues --- 0.00089 0.00278 0.00291 0.01364 0.09597 Eigenvalues --- 0.11186 0.15708 0.24086 0.54445 0.54673 Eigenvalues --- 0.566611000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.06309302D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06713 -0.06713 Iteration 1 RMS(Cart)= 0.00023033 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 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 5.38572 0.00088 0.00000 0.00000 0.00000 5.38572 R2 1.81788 0.00001 0.00000 0.00001 0.00001 1.81789 R3 1.83526 0.00043 0.00000 -0.00002 -0.00001 1.83525 R4 1.82180 -0.00000 -0.00000 -0.00001 -0.00001 1.82180 R5 1.82180 -0.00000 -0.00000 -0.00001 -0.00001 1.82179 R6 3.56379 0.00044 -0.00006 -0.00001 -0.00007 3.56372 A1 1.84311 -0.00000 -0.00002 -0.00001 -0.00003 1.84308 A2 1.84254 -0.00000 0.00001 0.00000 0.00001 1.84255 A3 1.93897 0.00001 0.00013 0.00011 0.00024 1.93921 A4 1.94060 -0.00001 0.00002 -0.00006 -0.00004 1.94056 A5 3.28998 -0.00008 -0.00031 -0.00015 -0.00045 3.28953 A6 3.14029 -0.00000 0.00030 -0.00027 0.00002 3.14031 D1 2.13451 -0.00000 -0.00007 -0.00004 -0.00011 2.13440 D2 -2.13387 0.00000 0.00009 0.00002 0.00011 -2.13376 D3 2.10449 -0.00000 0.00017 0.00010 0.00027 2.10477 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000463 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-2.017204D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.85 -DE/DX = 0.0009 ! ! R2 R(1,5) 0.962 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9712 -DE/DX = 0.0004 ! ! R4 R(2,3) 0.9641 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9641 -DE/DX = 0.0 ! ! R6 R(2,6) 1.8859 -DE/DX = 0.0004 ! ! A1 A(5,1,6) 105.6023 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.5696 -DE/DX = 0.0 ! ! A3 A(3,2,6) 111.0947 -DE/DX = 0.0 ! ! A4 A(4,2,6) 111.1883 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 188.5022 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 179.9254 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 122.2984 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -122.2617 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 120.5785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01020174 RMS(Int)= 0.00842384 Iteration 2 RMS(Cart)= 0.00001671 RMS(Int)= 0.00842383 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00842383 Iteration 1 RMS(Cart)= 0.00338111 RMS(Int)= 0.00278990 Iteration 2 RMS(Cart)= 0.00112009 RMS(Int)= 0.00308346 Iteration 3 RMS(Cart)= 0.00037102 RMS(Int)= 0.00329225 Iteration 4 RMS(Cart)= 0.00012289 RMS(Int)= 0.00337094 Iteration 5 RMS(Cart)= 0.00004070 RMS(Int)= 0.00339795 Iteration 6 RMS(Cart)= 0.00001348 RMS(Int)= 0.00340699 Iteration 7 RMS(Cart)= 0.00000447 RMS(Int)= 0.00341000 Iteration 8 RMS(Cart)= 0.00000148 RMS(Int)= 0.00341099 Iteration 9 RMS(Cart)= 0.00000049 RMS(Int)= 0.00341132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.007517 -0.019715 -0.086412 2 8 0 0.008412 0.014046 2.793346 3 1 0 0.918247 0.019455 3.112048 4 1 0 -0.381754 0.836335 3.111156 5 1 0 -0.487608 -0.783879 -0.419551 6 1 0 -0.051821 -0.086504 0.896287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.880000 0.000000 3 H 3.329973 0.964054 0.000000 4 H 3.331263 0.964050 1.535349 0.000000 5 H 0.961984 3.347450 3.885095 3.886153 0.000000 6 H 0.985962 1.900676 2.421127 2.422010 1.551667 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.9231800 6.5395904 6.5356999 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.6656978673 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= 78 RedAO= T EigKep= 1.54D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002049 -0.003119 -0.004446 Rot= 1.000000 0.000491 -0.000329 -0.000021 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927561525 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 -0.000224017 -0.000309987 0.012200782 2 8 -0.000000288 -0.000004675 0.000590607 3 1 0.000022704 -0.000021693 -0.000028388 4 1 -0.000029920 0.000013152 -0.000032863 5 1 -0.000144768 -0.000228257 0.000377515 6 1 0.000376288 0.000551460 -0.013107652 ------------------------------------------------------------------- Cartesian Forces: Max 0.013107652 RMS 0.004228409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008635841 RMS 0.002730930 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 0.07990 R2 -0.01568 0.54922 R3 0.10622 -0.00398 0.22837 R4 -0.00391 -0.00575 -0.00513 0.55284 R5 -0.00439 -0.00778 -0.00482 0.00723 0.55469 R6 -0.04878 -0.00113 -0.08641 -0.00285 -0.00259 A1 0.01348 0.01686 0.01644 0.00438 0.00449 A2 -0.00740 -0.00313 0.00044 0.00096 0.00157 A3 0.00713 -0.00170 0.00654 -0.00213 -0.00250 A4 -0.00387 0.00216 -0.00306 0.00131 0.00272 A5 0.01148 -0.00143 0.01877 0.00129 0.00210 A6 0.00026 -0.00010 0.00009 0.00029 0.00073 D1 0.00140 0.00201 0.00246 -0.00311 -0.00364 D2 -0.00129 -0.00265 -0.00236 0.00330 0.00391 D3 0.00103 0.00094 0.00265 0.00114 0.00044 R6 A1 A2 A3 A4 R6 0.06706 A1 -0.00284 0.15651 A2 -0.00038 -0.00231 0.15788 A3 0.00119 -0.01107 -0.00345 0.07817 A4 -0.00152 0.00410 -0.00533 -0.03837 0.04758 A5 -0.00981 -0.00726 0.00091 0.02460 -0.01570 A6 0.00004 0.00039 0.00002 -0.00107 0.00230 D1 -0.00120 -0.00370 -0.00224 0.00394 -0.00302 D2 0.00132 0.00433 0.00240 -0.00242 0.00120 D3 -0.00007 0.00014 -0.00207 -0.00930 -0.00969 A5 A6 D1 D2 D3 A5 0.02282 A6 0.00043 0.00297 D1 0.00096 -0.00089 0.00263 D2 -0.00074 0.00024 -0.00131 0.00201 D3 0.00475 -0.00067 -0.00010 0.00056 0.01605 ITU= 0 Eigenvalues --- 0.00089 0.00278 0.00291 0.01364 0.09597 Eigenvalues --- 0.11189 0.15708 0.24078 0.54445 0.54673 Eigenvalues --- 0.566611000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.68308083D-04 EMin= 8.92593785D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00719308 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.44241 -0.00397 0.00000 0.00000 -0.00000 5.44241 R2 1.81789 0.00012 0.00000 0.00014 0.00014 1.81802 R3 1.86320 -0.00864 0.00000 -0.02797 -0.02796 1.83523 R4 1.82180 0.00001 0.00000 -0.00007 -0.00007 1.82172 R5 1.82179 0.00001 0.00000 -0.00006 -0.00006 1.82173 R6 3.59176 0.00449 0.00000 0.02744 0.02744 3.61920 A1 1.84307 -0.00081 0.00000 -0.00175 -0.00175 1.84132 A2 1.84231 -0.00003 0.00000 -0.00005 -0.00005 1.84226 A3 1.93924 -0.00001 0.00000 0.00185 0.00185 1.94109 A4 1.94049 -0.00007 0.00000 -0.00145 -0.00145 1.93904 A5 3.28464 -0.00080 0.00000 -0.00249 -0.00249 3.28215 A6 3.14033 0.00000 0.00000 0.00327 0.00327 3.14360 D1 2.13413 -0.00010 0.00000 -0.00144 -0.00144 2.13269 D2 -2.13349 0.00010 0.00000 -0.00031 -0.00032 -2.13380 D3 2.10461 -0.00007 0.00000 0.00140 0.00141 2.10602 Item Value Threshold Converged? Maximum Force 0.006678 0.000450 NO RMS Force 0.002511 0.000300 NO Maximum Displacement 0.024438 0.001800 NO RMS Displacement 0.007193 0.001200 NO Predicted change in Energy=-1.844439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.008555 -0.019256 -0.084678 2 8 0 0.009012 0.013845 2.795077 3 1 0 0.917967 0.019144 3.116163 4 1 0 -0.381980 0.835937 3.112280 5 1 0 -0.488309 -0.784805 -0.415322 6 1 0 -0.050176 -0.085127 0.883355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.879999 0.000000 3 H 3.332462 0.964014 0.000000 4 H 3.330367 0.964017 1.535262 0.000000 5 H 0.962056 3.345420 3.885271 3.883566 0.000000 6 H 0.971164 1.915198 2.435899 2.434453 1.538854 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.9085840 6.5385167 6.5346602 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.7148975343 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= 78 RedAO= T EigKep= 1.52D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001438 0.000661 0.002293 Rot= 1.000000 -0.000092 -0.000214 -0.000305 Ang= -0.04 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.927749311 A.U. after 10 cycles NFock= 10 Conv=0.56D-09 -V/T= 2.0032 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 -0.000028471 -0.000048649 -0.000545743 2 8 -0.000004027 0.000000413 0.000583999 3 1 -0.000000732 -0.000000255 -0.000004036 4 1 0.000000949 -0.000000945 0.000001758 5 1 0.000006329 0.000010553 -0.000012618 6 1 0.000025953 0.000038884 -0.000023361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583999 RMS 0.000189319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382054 RMS 0.000121351 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= -1.88D-04 DEPred=-1.84D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 4.7036D-01 1.1867D-01 Trust test= 1.02D+00 RLast= 3.96D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08015 R2 -0.01577 0.54922 R3 0.10641 -0.00415 0.22813 R4 -0.00394 -0.00575 -0.00518 0.55284 R5 -0.00440 -0.00778 -0.00484 0.00723 0.55469 R6 -0.04894 -0.00104 -0.08642 -0.00283 -0.00258 A1 0.01386 0.01684 0.01715 0.00438 0.00449 A2 -0.00739 -0.00313 0.00047 0.00096 0.00157 A3 0.00707 -0.00170 0.00643 -0.00213 -0.00250 A4 -0.00380 0.00215 -0.00292 0.00131 0.00272 A5 0.01110 -0.00143 0.01794 0.00129 0.00210 A6 0.00024 -0.00010 0.00004 0.00029 0.00073 D1 0.00140 0.00201 0.00246 -0.00311 -0.00364 D2 -0.00129 -0.00265 -0.00234 0.00330 0.00391 D3 0.00099 0.00094 0.00258 0.00114 0.00044 R6 A1 A2 A3 A4 R6 0.06712 A1 -0.00320 0.15665 A2 -0.00039 -0.00231 0.15788 A3 0.00124 -0.01108 -0.00345 0.07817 A4 -0.00158 0.00412 -0.00533 -0.03837 0.04758 A5 -0.00942 -0.00728 0.00091 0.02459 -0.01569 A6 0.00006 0.00039 0.00002 -0.00107 0.00230 D1 -0.00121 -0.00369 -0.00224 0.00394 -0.00302 D2 0.00131 0.00432 0.00240 -0.00242 0.00120 D3 -0.00003 0.00014 -0.00207 -0.00930 -0.00969 A5 A6 D1 D2 D3 A5 0.02268 A6 0.00043 0.00297 D1 0.00095 -0.00089 0.00263 D2 -0.00073 0.00024 -0.00131 0.00201 D3 0.00474 -0.00067 -0.00010 0.00056 0.01605 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00278 0.00291 0.01365 0.09603 Eigenvalues --- 0.11188 0.15699 0.24061 0.54446 0.54673 Eigenvalues --- 0.566611000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.14687678D-07 EMin= 8.92646821D-04 Quartic linear search produced a step of 0.00188. Iteration 1 RMS(Cart)= 0.00171787 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.44241 0.00038 -0.00000 0.00000 -0.00000 5.44241 R2 1.81802 -0.00001 0.00000 -0.00002 -0.00002 1.81801 R3 1.83523 0.00017 -0.00005 -0.00001 -0.00006 1.83518 R4 1.82172 -0.00000 -0.00000 -0.00001 -0.00001 1.82171 R5 1.82173 -0.00000 -0.00000 -0.00000 -0.00000 1.82172 R6 3.61920 0.00020 0.00005 -0.00060 -0.00054 3.61866 A1 1.84132 0.00003 -0.00000 0.00007 0.00007 1.84138 A2 1.84226 -0.00000 -0.00000 0.00004 0.00004 1.84230 A3 1.94109 -0.00000 0.00000 0.00165 0.00165 1.94274 A4 1.93904 0.00000 -0.00000 0.00054 0.00053 1.93958 A5 3.28215 -0.00007 -0.00000 -0.00353 -0.00354 3.27861 A6 3.14360 -0.00000 0.00001 0.00048 0.00048 3.14408 D1 2.13269 -0.00000 -0.00000 -0.00124 -0.00124 2.13145 D2 -2.13380 0.00000 -0.00000 0.00081 0.00081 -2.13299 D3 2.10602 -0.00000 0.00000 0.00231 0.00231 2.10833 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003506 0.001800 NO RMS Displacement 0.001718 0.001200 NO Predicted change in Energy=-5.950900D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.008922 -0.019316 -0.085578 2 8 0 0.009376 0.014040 2.794170 3 1 0 0.917638 0.018597 3.117204 4 1 0 -0.382331 0.835385 3.112421 5 1 0 -0.488879 -0.785696 -0.413964 6 1 0 -0.048923 -0.083272 0.882622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.879999 0.000000 3 H 3.334331 0.964008 0.000000 4 H 3.331237 0.964015 1.535281 0.000000 5 H 0.962047 3.343645 3.885142 3.882608 0.000000 6 H 0.971134 1.914911 2.436796 2.434562 1.538862 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.9791022 6.5383334 6.5344030 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.7150107822 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= 78 RedAO= T EigKep= 1.52D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000487 -0.000042 -0.001195 Rot= 1.000000 0.000025 -0.000090 -0.000084 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927749373 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0032 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 -0.000008959 -0.000014360 -0.000580312 2 8 -0.000006130 0.000008857 0.000587388 3 1 0.000003152 -0.000000683 -0.000005805 4 1 0.000000787 -0.000000518 0.000004634 5 1 0.000001744 0.000003264 -0.000000870 6 1 0.000009406 0.000003441 -0.000005035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587388 RMS 0.000194707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390399 RMS 0.000123352 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.13D-08 DEPred=-5.95D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.86D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08015 R2 -0.01603 0.54893 R3 0.10634 -0.00473 0.22784 R4 -0.00383 -0.00576 -0.00498 0.55290 R5 -0.00434 -0.00777 -0.00473 0.00726 0.55470 R6 -0.04877 -0.00080 -0.08604 -0.00284 -0.00260 A1 0.01416 0.01771 0.01796 0.00416 0.00436 A2 -0.00763 -0.00336 -0.00005 0.00094 0.00156 A3 0.00596 -0.00239 0.00410 -0.00238 -0.00261 A4 -0.00315 0.00247 -0.00159 0.00149 0.00281 A5 0.01069 -0.00252 0.01686 0.00153 0.00225 A6 0.00029 -0.00010 0.00014 0.00032 0.00075 D1 0.00122 0.00184 0.00206 -0.00313 -0.00365 D2 -0.00110 -0.00247 -0.00192 0.00332 0.00391 D3 0.00095 0.00092 0.00249 0.00113 0.00044 R6 A1 A2 A3 A4 R6 0.06693 A1 -0.00384 0.15507 A2 -0.00019 -0.00155 0.15771 A3 0.00193 -0.00793 -0.00392 0.07763 A4 -0.00193 0.00237 -0.00514 -0.03844 0.04785 A5 -0.00862 -0.00523 -0.00002 0.02079 -0.01360 A6 0.00005 0.00028 0.00001 -0.00119 0.00239 D1 -0.00106 -0.00311 -0.00236 0.00364 -0.00291 D2 0.00116 0.00372 0.00253 -0.00208 0.00107 D3 -0.00001 0.00025 -0.00209 -0.00930 -0.00971 A5 A6 D1 D2 D3 A5 0.02004 A6 0.00055 0.00298 D1 0.00024 -0.00090 0.00255 D2 0.00001 0.00025 -0.00122 0.00191 D3 0.00461 -0.00067 -0.00011 0.00057 0.01605 ITU= 0 1 0 Eigenvalues --- 0.00089 0.00276 0.00294 0.01356 0.09524 Eigenvalues --- 0.11213 0.15328 0.23980 0.54434 0.54673 Eigenvalues --- 0.566591000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.89347745D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04965 -0.04965 Iteration 1 RMS(Cart)= 0.00013248 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.44241 0.00039 -0.00000 0.00000 0.00000 5.44241 R2 1.81801 -0.00000 -0.00000 -0.00001 -0.00001 1.81800 R3 1.83518 0.00019 -0.00000 -0.00001 -0.00001 1.83517 R4 1.82171 0.00000 -0.00000 0.00000 0.00000 1.82171 R5 1.82172 0.00000 -0.00000 0.00000 -0.00000 1.82172 R6 3.61866 0.00020 -0.00003 -0.00000 -0.00003 3.61863 A1 1.84138 0.00000 0.00000 0.00001 0.00001 1.84140 A2 1.84230 -0.00000 0.00000 0.00000 0.00000 1.84230 A3 1.94274 -0.00001 0.00008 -0.00009 -0.00001 1.94274 A4 1.93958 0.00001 0.00003 0.00009 0.00012 1.93969 A5 3.27861 -0.00004 -0.00018 -0.00006 -0.00024 3.27837 A6 3.14408 0.00000 0.00002 0.00020 0.00022 3.14430 D1 2.13145 -0.00000 -0.00006 0.00022 0.00016 2.13161 D2 -2.13299 0.00000 0.00004 0.00023 0.00028 -2.13272 D3 2.10833 -0.00001 0.00011 -0.00006 0.00006 2.10839 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-1.904826D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.88 -DE/DX = 0.0004 ! ! R2 R(1,5) 0.962 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9711 -DE/DX = 0.0002 ! ! R4 R(2,3) 0.964 -DE/DX = 0.0 ! ! R5 R(2,4) 0.964 -DE/DX = 0.0 ! ! R6 R(2,6) 1.9149 -DE/DX = 0.0002 ! ! A1 A(5,1,6) 105.5036 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.556 -DE/DX = 0.0 ! ! A3 A(3,2,6) 111.311 -DE/DX = 0.0 ! ! A4 A(4,2,6) 111.1295 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 187.8505 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 180.1426 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 122.1231 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -122.2116 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 120.7986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01021048 RMS(Int)= 0.00842754 Iteration 2 RMS(Cart)= 0.00001594 RMS(Int)= 0.00842754 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00842754 Iteration 1 RMS(Cart)= 0.00338683 RMS(Int)= 0.00279345 Iteration 2 RMS(Cart)= 0.00112294 RMS(Int)= 0.00308750 Iteration 3 RMS(Cart)= 0.00037227 RMS(Int)= 0.00329684 Iteration 4 RMS(Cart)= 0.00012341 RMS(Int)= 0.00337580 Iteration 5 RMS(Cart)= 0.00004091 RMS(Int)= 0.00340293 Iteration 6 RMS(Cart)= 0.00001356 RMS(Int)= 0.00341202 Iteration 7 RMS(Cart)= 0.00000450 RMS(Int)= 0.00341504 Iteration 8 RMS(Cart)= 0.00000149 RMS(Int)= 0.00341605 Iteration 9 RMS(Cart)= 0.00000049 RMS(Int)= 0.00341638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.010570 -0.022056 -0.103791 2 8 0 0.010605 0.015999 2.805882 3 1 0 0.918916 0.020813 3.128775 4 1 0 -0.380989 0.837464 3.123964 5 1 0 -0.491544 -0.789777 -0.427512 6 1 0 -0.048460 -0.082705 0.879558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.910000 0.000000 3 H 3.363817 0.964009 0.000000 4 H 3.360713 0.964015 1.535153 0.000000 5 H 0.962044 3.369907 3.910708 3.908084 0.000000 6 H 0.985946 1.929755 2.450614 2.448397 1.550712 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.8312014 6.4102831 6.4066677 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.4723200140 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= 78 RedAO= T EigKep= 1.56D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001919 -0.003185 -0.004304 Rot= 1.000000 0.000498 -0.000306 0.000007 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927574686 A.U. after 8 cycles NFock= 8 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 -0.000141378 -0.000228320 0.012923645 2 8 -0.000014138 -0.000006504 -0.000057405 3 1 0.000025090 -0.000020481 -0.000033622 4 1 -0.000026595 0.000010997 -0.000023479 5 1 -0.000141989 -0.000226620 0.000376033 6 1 0.000299010 0.000470927 -0.013185172 ------------------------------------------------------------------- Cartesian Forces: Max 0.013185172 RMS 0.004355537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008888081 RMS 0.002809738 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 0.08015 R2 -0.01603 0.54893 R3 0.10634 -0.00473 0.22784 R4 -0.00383 -0.00576 -0.00498 0.55290 R5 -0.00434 -0.00777 -0.00473 0.00726 0.55470 R6 -0.04877 -0.00080 -0.08604 -0.00284 -0.00260 A1 0.01416 0.01771 0.01796 0.00416 0.00436 A2 -0.00763 -0.00336 -0.00005 0.00094 0.00156 A3 0.00596 -0.00239 0.00410 -0.00238 -0.00261 A4 -0.00315 0.00247 -0.00159 0.00149 0.00281 A5 0.01069 -0.00252 0.01686 0.00153 0.00225 A6 0.00029 -0.00010 0.00014 0.00032 0.00075 D1 0.00122 0.00184 0.00206 -0.00313 -0.00365 D2 -0.00110 -0.00247 -0.00192 0.00332 0.00391 D3 0.00095 0.00092 0.00249 0.00113 0.00044 R6 A1 A2 A3 A4 R6 0.06693 A1 -0.00384 0.15507 A2 -0.00019 -0.00155 0.15771 A3 0.00193 -0.00793 -0.00392 0.07763 A4 -0.00193 0.00237 -0.00514 -0.03844 0.04785 A5 -0.00862 -0.00523 -0.00002 0.02079 -0.01360 A6 0.00005 0.00028 0.00001 -0.00119 0.00239 D1 -0.00106 -0.00311 -0.00236 0.00364 -0.00291 D2 0.00116 0.00372 0.00253 -0.00208 0.00107 D3 -0.00001 0.00025 -0.00209 -0.00930 -0.00971 A5 A6 D1 D2 D3 A5 0.02004 A6 0.00055 0.00298 D1 0.00024 -0.00090 0.00255 D2 0.00001 0.00025 -0.00122 0.00191 D3 0.00461 -0.00067 -0.00011 0.00057 0.01605 ITU= 0 Eigenvalues --- 0.00089 0.00276 0.00294 0.01356 0.09524 Eigenvalues --- 0.11215 0.15328 0.23973 0.54434 0.54673 Eigenvalues --- 0.566591000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.72880951D-04 EMin= 8.93923061D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00687836 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.49910 -0.00443 0.00000 0.00000 0.00000 5.49910 R2 1.81800 0.00013 0.00000 0.00007 0.00007 1.81806 R3 1.86317 -0.00889 0.00000 -0.02819 -0.02819 1.83497 R4 1.82171 0.00001 0.00000 -0.00007 -0.00007 1.82164 R5 1.82172 0.00001 0.00000 -0.00007 -0.00007 1.82165 R6 3.64671 0.00431 0.00000 0.02793 0.02793 3.67464 A1 1.84139 -0.00081 0.00000 -0.00127 -0.00127 1.84012 A2 1.84208 -0.00003 0.00000 -0.00011 -0.00010 1.84198 A3 1.94276 -0.00002 0.00000 0.00054 0.00054 1.94330 A4 1.93962 -0.00005 0.00000 -0.00053 -0.00053 1.93910 A5 3.27382 -0.00071 0.00000 -0.00116 -0.00116 3.27265 A6 3.14427 -0.00000 0.00000 0.00027 0.00027 3.14455 D1 2.13136 -0.00009 0.00000 -0.00009 -0.00009 2.13127 D2 -2.13247 0.00009 0.00000 0.00044 0.00044 -2.13203 D3 2.10825 -0.00007 0.00000 0.00029 0.00029 2.10854 Item Value Threshold Converged? Maximum Force 0.006699 0.000450 NO RMS Force 0.002522 0.000300 NO Maximum Displacement 0.024110 0.001800 NO RMS Displacement 0.006879 0.001200 NO Predicted change in Energy=-1.867352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.010780 -0.022148 -0.101684 2 8 0 0.010842 0.015990 2.807985 3 1 0 0.918801 0.020779 3.131753 4 1 0 -0.381073 0.837244 3.126101 5 1 0 -0.492031 -0.790297 -0.424079 6 1 0 -0.047801 -0.081829 0.866800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.910000 0.000000 3 H 3.364681 0.963970 0.000000 4 H 3.360695 0.963978 1.535032 0.000000 5 H 0.962078 3.368861 3.910529 3.907043 0.000000 6 H 0.971027 1.944533 2.464723 2.461749 1.538063 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.8407706 6.4091025 6.4055088 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5223472391 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= 78 RedAO= T EigKep= 1.54D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000277 -0.000106 0.002785 Rot= 1.000000 0.000007 -0.000055 -0.000057 Ang= 0.01 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.927764007 A.U. after 10 cycles NFock= 10 Conv=0.59D-09 -V/T= 2.0032 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 -0.000001627 0.000001755 0.000026010 2 8 -0.000019462 -0.000005017 -0.000054116 3 1 0.000007160 -0.000003829 -0.000010008 4 1 -0.000002337 0.000000993 0.000005417 5 1 -0.000009663 -0.000015906 -0.000003837 6 1 0.000025929 0.000022004 0.000036534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054116 RMS 0.000019817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038159 RMS 0.000016588 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= -1.89D-04 DEPred=-1.87D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 4.7036D-01 1.1920D-01 Trust test= 1.01D+00 RLast= 3.97D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08041 R2 -0.01581 0.54892 R3 0.10668 -0.00428 0.22813 R4 -0.00379 -0.00576 -0.00490 0.55289 R5 -0.00430 -0.00777 -0.00465 0.00726 0.55470 R6 -0.04918 -0.00101 -0.08666 -0.00288 -0.00264 A1 0.01411 0.01776 0.01783 0.00417 0.00436 A2 -0.00746 -0.00336 0.00028 0.00094 0.00156 A3 0.00586 -0.00239 0.00389 -0.00238 -0.00261 A4 -0.00295 0.00247 -0.00118 0.00149 0.00281 A5 0.01020 -0.00247 0.01585 0.00154 0.00226 A6 0.00031 -0.00010 0.00018 0.00032 0.00075 D1 0.00125 0.00185 0.00211 -0.00313 -0.00365 D2 -0.00114 -0.00248 -0.00201 0.00332 0.00391 D3 0.00086 0.00093 0.00231 0.00113 0.00044 R6 A1 A2 A3 A4 R6 0.06747 A1 -0.00382 0.15505 A2 -0.00036 -0.00152 0.15771 A3 0.00203 -0.00795 -0.00392 0.07762 A4 -0.00213 0.00240 -0.00514 -0.03845 0.04786 A5 -0.00816 -0.00534 -0.00000 0.02077 -0.01357 A6 0.00003 0.00028 0.00001 -0.00119 0.00239 D1 -0.00109 -0.00311 -0.00236 0.00364 -0.00291 D2 0.00120 0.00371 0.00252 -0.00208 0.00106 D3 0.00008 0.00023 -0.00208 -0.00930 -0.00970 A5 A6 D1 D2 D3 A5 0.01988 A6 0.00056 0.00298 D1 0.00024 -0.00090 0.00255 D2 0.00001 0.00025 -0.00122 0.00191 D3 0.00458 -0.00067 -0.00011 0.00057 0.01605 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00276 0.00294 0.01357 0.09529 Eigenvalues --- 0.11217 0.15329 0.24040 0.54433 0.54673 Eigenvalues --- 0.566591000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.81626692D-07 EMin= 8.93928750D-04 Quartic linear search produced a step of -0.00246. Iteration 1 RMS(Cart)= 0.00224549 RMS(Int)= 0.00000513 Iteration 2 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.49910 -0.00003 -0.00000 0.00000 -0.00000 5.49910 R2 1.81806 0.00002 -0.00000 0.00003 0.00003 1.81809 R3 1.83497 0.00000 0.00007 0.00000 0.00008 1.83505 R4 1.82164 0.00000 0.00000 0.00000 0.00000 1.82164 R5 1.82165 0.00000 0.00000 0.00001 0.00001 1.82166 R6 3.67464 -0.00003 -0.00007 -0.00073 -0.00079 3.67384 A1 1.84012 -0.00000 0.00000 -0.00020 -0.00020 1.83992 A2 1.84198 0.00000 0.00000 0.00009 0.00009 1.84207 A3 1.94330 -0.00001 -0.00000 0.00179 0.00179 1.94509 A4 1.93910 0.00001 0.00000 0.00070 0.00070 1.93980 A5 3.27265 -0.00004 0.00000 -0.00455 -0.00455 3.26811 A6 3.14455 0.00000 -0.00000 0.00171 0.00171 3.14626 D1 2.13127 -0.00001 0.00000 -0.00158 -0.00158 2.12969 D2 -2.13203 0.00000 -0.00000 0.00093 0.00093 -2.13110 D3 2.10854 -0.00001 -0.00000 0.00261 0.00261 2.11115 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004284 0.001800 NO RMS Displacement 0.002246 0.001200 NO Predicted change in Energy=-9.232944D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.011299 -0.022104 -0.102844 2 8 0 0.011231 0.016198 2.806816 3 1 0 0.918355 0.020071 3.132931 4 1 0 -0.381576 0.836546 3.126180 5 1 0 -0.492819 -0.791410 -0.422111 6 1 0 -0.045933 -0.079562 0.865904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.909999 0.000000 3 H 3.366938 0.963971 0.000000 4 H 3.361692 0.963982 1.535088 0.000000 5 H 0.962094 3.366343 3.910017 3.905507 0.000000 6 H 0.971068 1.944114 2.465601 2.461860 1.537992 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.8905546 6.4090176 6.4053560 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5222514067 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= 78 RedAO= T EigKep= 1.54D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000695 0.000106 -0.001541 Rot= 1.000000 0.000011 -0.000113 -0.000120 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927764104 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0032 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 0.000000807 -0.000000118 0.000059472 2 8 -0.000013418 0.000003919 -0.000049069 3 1 0.000002417 -0.000000622 -0.000010094 4 1 0.000002656 -0.000002979 0.000006387 5 1 -0.000002030 -0.000003740 -0.000001582 6 1 0.000009568 0.000003541 -0.000005114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059472 RMS 0.000018939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036753 RMS 0.000013135 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.75D-08 DEPred=-9.23D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.18D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08086 R2 -0.01536 0.54815 R3 0.10753 -0.00408 0.22939 R4 -0.00361 -0.00574 -0.00465 0.55295 R5 -0.00409 -0.00771 -0.00433 0.00732 0.55479 R6 -0.04978 -0.00074 -0.08734 -0.00300 -0.00281 A1 0.01392 0.01786 0.01763 0.00413 0.00431 A2 -0.00741 -0.00365 0.00020 0.00091 0.00154 A3 0.00609 -0.00072 0.00507 -0.00208 -0.00231 A4 -0.00332 0.00096 -0.00245 0.00118 0.00248 A5 0.00913 -0.00089 0.01526 0.00147 0.00207 A6 0.00043 -0.00007 0.00035 0.00036 0.00079 D1 0.00108 0.00175 0.00184 -0.00319 -0.00372 D2 -0.00099 -0.00231 -0.00173 0.00338 0.00398 D3 0.00085 0.00114 0.00240 0.00116 0.00046 R6 A1 A2 A3 A4 R6 0.06766 A1 -0.00378 0.15506 A2 -0.00018 -0.00146 0.15762 A3 0.00071 -0.00841 -0.00348 0.07611 A4 -0.00084 0.00284 -0.00550 -0.03737 0.04720 A5 -0.00863 -0.00551 0.00063 0.01707 -0.01022 A6 -0.00006 0.00025 0.00000 -0.00102 0.00220 D1 -0.00092 -0.00305 -0.00236 0.00346 -0.00269 D2 0.00100 0.00364 0.00254 -0.00200 0.00094 D3 -0.00007 0.00018 -0.00202 -0.00957 -0.00949 A5 A6 D1 D2 D3 A5 0.01665 A6 0.00046 0.00301 D1 0.00049 -0.00094 0.00261 D2 -0.00037 0.00029 -0.00128 0.00197 D3 0.00412 -0.00066 -0.00012 0.00056 0.01601 ITU= 0 1 0 Eigenvalues --- 0.00089 0.00286 0.00293 0.01299 0.09100 Eigenvalues --- 0.11178 0.15352 0.24160 0.54383 0.54667 Eigenvalues --- 0.566481000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.86400807D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02984 -0.02984 Iteration 1 RMS(Cart)= 0.00020529 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.49910 -0.00004 -0.00000 0.00000 0.00000 5.49910 R2 1.81809 0.00000 0.00000 0.00001 0.00001 1.81810 R3 1.83505 -0.00002 0.00000 -0.00001 -0.00001 1.83504 R4 1.82164 -0.00000 0.00000 -0.00000 -0.00000 1.82164 R5 1.82166 -0.00000 0.00000 -0.00000 -0.00000 1.82166 R6 3.67384 -0.00002 -0.00002 -0.00002 -0.00004 3.67380 A1 1.83992 0.00000 -0.00001 -0.00002 -0.00002 1.83990 A2 1.84207 0.00000 0.00000 -0.00000 0.00000 1.84207 A3 1.94509 -0.00001 0.00005 -0.00011 -0.00006 1.94503 A4 1.93980 0.00002 0.00002 0.00017 0.00019 1.93999 A5 3.26811 -0.00001 -0.00014 -0.00019 -0.00033 3.26777 A6 3.14626 -0.00000 0.00005 -0.00051 -0.00046 3.14580 D1 2.12969 -0.00000 -0.00005 -0.00014 -0.00019 2.12950 D2 -2.13110 0.00000 0.00003 -0.00006 -0.00004 -2.13114 D3 2.11115 -0.00001 0.00008 -0.00004 0.00003 2.11118 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000469 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-3.447878D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.91 -DE/DX = 0.0 ! ! R2 R(1,5) 0.9621 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9711 -DE/DX = 0.0 ! ! R4 R(2,3) 0.964 -DE/DX = 0.0 ! ! R5 R(2,4) 0.964 -DE/DX = 0.0 ! ! R6 R(2,6) 1.9441 -DE/DX = 0.0 ! ! A1 A(5,1,6) 105.4198 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.5426 -DE/DX = 0.0 ! ! A3 A(3,2,6) 111.4454 -DE/DX = 0.0 ! ! A4 A(4,2,6) 111.1424 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 187.2487 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 180.2673 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 122.0222 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -122.1031 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 120.9597 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01022086 RMS(Int)= 0.00843084 Iteration 2 RMS(Cart)= 0.00001516 RMS(Int)= 0.00843084 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00843084 Iteration 1 RMS(Cart)= 0.00339281 RMS(Int)= 0.00279665 Iteration 2 RMS(Cart)= 0.00112578 RMS(Int)= 0.00309114 Iteration 3 RMS(Cart)= 0.00037350 RMS(Int)= 0.00330096 Iteration 4 RMS(Cart)= 0.00012391 RMS(Int)= 0.00338018 Iteration 5 RMS(Cart)= 0.00004111 RMS(Int)= 0.00340741 Iteration 6 RMS(Cart)= 0.00001364 RMS(Int)= 0.00341655 Iteration 7 RMS(Cart)= 0.00000452 RMS(Int)= 0.00341959 Iteration 8 RMS(Cart)= 0.00000150 RMS(Int)= 0.00342060 Iteration 9 RMS(Cart)= 0.00000050 RMS(Int)= 0.00342093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.012961 -0.024875 -0.121024 2 8 0 0.012421 0.018203 2.818550 3 1 0 0.919644 0.022217 3.144386 4 1 0 -0.380149 0.838688 3.137850 5 1 0 -0.495297 -0.795550 -0.435743 6 1 0 -0.045700 -0.078945 0.862855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.940000 0.000000 3 H 3.396303 0.963970 0.000000 4 H 3.391287 0.963980 1.534968 0.000000 5 H 0.962099 3.392697 3.935496 3.931229 0.000000 6 H 0.985907 1.958969 2.479417 2.475785 1.549844 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.7481472 6.2846970 6.2813238 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.2829501773 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= 78 RedAO= T EigKep= 1.58D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001894 -0.003170 -0.004267 Rot= 1.000000 0.000497 -0.000296 0.000018 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927554180 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 -0.000070923 -0.000135941 0.013554731 2 8 -0.000022836 -0.000009810 -0.000620210 3 1 0.000024257 -0.000018973 -0.000035150 4 1 -0.000023167 0.000008430 -0.000018060 5 1 -0.000140296 -0.000225192 0.000375895 6 1 0.000232965 0.000381485 -0.013257206 ------------------------------------------------------------------- Cartesian Forces: Max 0.013554731 RMS 0.004474046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009110467 RMS 0.002883401 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 0.08086 R2 -0.01536 0.54815 R3 0.10753 -0.00408 0.22939 R4 -0.00361 -0.00574 -0.00465 0.55295 R5 -0.00409 -0.00771 -0.00433 0.00732 0.55479 R6 -0.04978 -0.00074 -0.08734 -0.00300 -0.00281 A1 0.01392 0.01786 0.01763 0.00413 0.00431 A2 -0.00741 -0.00365 0.00020 0.00091 0.00154 A3 0.00609 -0.00072 0.00507 -0.00208 -0.00231 A4 -0.00332 0.00096 -0.00245 0.00118 0.00248 A5 0.00913 -0.00089 0.01526 0.00147 0.00207 A6 0.00043 -0.00007 0.00035 0.00036 0.00079 D1 0.00108 0.00175 0.00184 -0.00319 -0.00372 D2 -0.00099 -0.00231 -0.00173 0.00338 0.00398 D3 0.00085 0.00114 0.00240 0.00116 0.00046 R6 A1 A2 A3 A4 R6 0.06766 A1 -0.00378 0.15506 A2 -0.00018 -0.00146 0.15762 A3 0.00071 -0.00841 -0.00348 0.07611 A4 -0.00084 0.00284 -0.00550 -0.03737 0.04720 A5 -0.00863 -0.00551 0.00063 0.01707 -0.01022 A6 -0.00006 0.00025 0.00000 -0.00102 0.00220 D1 -0.00092 -0.00305 -0.00236 0.00346 -0.00269 D2 0.00100 0.00364 0.00254 -0.00200 0.00094 D3 -0.00007 0.00018 -0.00202 -0.00957 -0.00949 A5 A6 D1 D2 D3 A5 0.01665 A6 0.00046 0.00301 D1 0.00049 -0.00094 0.00261 D2 -0.00037 0.00029 -0.00128 0.00197 D3 0.00412 -0.00066 -0.00012 0.00056 0.01601 ITU= 0 Eigenvalues --- 0.00089 0.00286 0.00293 0.01299 0.09099 Eigenvalues --- 0.11181 0.15352 0.24154 0.54383 0.54667 Eigenvalues --- 0.566481000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.73005979D-04 EMin= 8.93667983D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00727904 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.55579 -0.00483 0.00000 0.00000 -0.00000 5.55579 R2 1.81810 0.00013 0.00000 0.00011 0.00011 1.81821 R3 1.86309 -0.00911 0.00000 -0.02806 -0.02805 1.83504 R4 1.82164 0.00001 0.00000 -0.00005 -0.00005 1.82158 R5 1.82166 0.00001 0.00000 -0.00004 -0.00004 1.82161 R6 3.70192 0.00416 0.00000 0.02754 0.02755 3.72946 A1 1.83990 -0.00080 0.00000 -0.00137 -0.00137 1.83853 A2 1.84186 -0.00002 0.00000 -0.00001 -0.00001 1.84186 A3 1.94505 -0.00003 0.00000 0.00183 0.00183 1.94688 A4 1.93993 -0.00004 0.00000 -0.00060 -0.00060 1.93933 A5 3.26355 -0.00063 0.00000 -0.00297 -0.00297 3.26058 A6 3.14576 -0.00001 0.00000 0.00284 0.00284 3.14860 D1 2.12927 -0.00008 0.00000 -0.00107 -0.00107 2.12821 D2 -2.13091 0.00008 0.00000 0.00064 0.00064 -2.13027 D3 2.11105 -0.00007 0.00000 0.00187 0.00187 2.11292 Item Value Threshold Converged? Maximum Force 0.006719 0.000450 NO RMS Force 0.002532 0.000300 NO Maximum Displacement 0.024789 0.001800 NO RMS Displacement 0.007279 0.001200 NO Predicted change in Energy=-1.867952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.013742 -0.024688 -0.119422 2 8 0 0.013004 0.018212 2.820143 3 1 0 0.919334 0.021907 3.148372 4 1 0 -0.380514 0.838180 3.139532 5 1 0 -0.496180 -0.796448 -0.431486 6 1 0 -0.043943 -0.077425 0.849737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.939999 0.000000 3 H 3.398717 0.963941 0.000000 4 H 3.391142 0.963957 1.534922 0.000000 5 H 0.962155 3.390580 3.935577 3.929066 0.000000 6 H 0.971063 1.973547 2.494292 2.488930 1.537220 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.7737956 6.2834929 6.2800881 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.3330407707 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= 78 RedAO= T EigKep= 1.56D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001051 0.000299 0.002113 Rot= 1.000000 -0.000032 -0.000172 -0.000216 Ang= -0.03 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.927744984 A.U. after 10 cycles NFock= 10 Conv=0.50D-09 -V/T= 2.0032 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 -0.000007662 -0.000018858 0.000690242 2 8 -0.000023043 -0.000004123 -0.000601855 3 1 -0.000004913 0.000002869 -0.000015095 4 1 0.000010467 -0.000010883 0.000006866 5 1 0.000001521 0.000001711 -0.000008606 6 1 0.000023631 0.000029283 -0.000071550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690242 RMS 0.000216894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430747 RMS 0.000137293 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= -1.91D-04 DEPred=-1.87D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 4.7036D-01 1.1900D-01 Trust test= 1.02D+00 RLast= 3.97D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08063 R2 -0.01535 0.54815 R3 0.10704 -0.00407 0.22836 R4 -0.00373 -0.00574 -0.00488 0.55295 R5 -0.00423 -0.00771 -0.00461 0.00732 0.55479 R6 -0.04961 -0.00075 -0.08698 -0.00289 -0.00268 A1 0.01412 0.01785 0.01802 0.00411 0.00428 A2 -0.00733 -0.00366 0.00036 0.00091 0.00154 A3 0.00590 -0.00071 0.00470 -0.00208 -0.00231 A4 -0.00302 0.00096 -0.00184 0.00118 0.00248 A5 0.00874 -0.00088 0.01446 0.00146 0.00205 A6 0.00037 -0.00007 0.00025 0.00036 0.00079 D1 0.00118 0.00175 0.00206 -0.00320 -0.00373 D2 -0.00110 -0.00231 -0.00195 0.00339 0.00399 D3 0.00077 0.00114 0.00224 0.00116 0.00046 R6 A1 A2 A3 A4 R6 0.06755 A1 -0.00398 0.15514 A2 -0.00026 -0.00144 0.15762 A3 0.00089 -0.00844 -0.00348 0.07610 A4 -0.00114 0.00290 -0.00550 -0.03737 0.04720 A5 -0.00825 -0.00555 0.00064 0.01705 -0.01018 A6 -0.00001 0.00024 0.00000 -0.00102 0.00220 D1 -0.00102 -0.00303 -0.00236 0.00345 -0.00268 D2 0.00111 0.00362 0.00254 -0.00200 0.00093 D3 0.00001 0.00017 -0.00202 -0.00958 -0.00948 A5 A6 D1 D2 D3 A5 0.01654 A6 0.00045 0.00301 D1 0.00050 -0.00094 0.00261 D2 -0.00037 0.00029 -0.00128 0.00197 D3 0.00411 -0.00066 -0.00012 0.00056 0.01601 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00286 0.00293 0.01299 0.09107 Eigenvalues --- 0.11182 0.15342 0.24052 0.54384 0.54667 Eigenvalues --- 0.566481000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.27379431D-08 EMin= 8.93726269D-04 Quartic linear search produced a step of 0.00520. Iteration 1 RMS(Cart)= 0.00112539 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.55579 -0.00043 -0.00000 0.00000 0.00000 5.55579 R2 1.81821 0.00000 0.00000 -0.00000 -0.00000 1.81821 R3 1.83504 -0.00025 -0.00015 -0.00001 -0.00015 1.83489 R4 1.82158 -0.00001 -0.00000 -0.00002 -0.00002 1.82156 R5 1.82161 -0.00001 -0.00000 -0.00002 -0.00002 1.82159 R6 3.72946 -0.00018 0.00014 -0.00034 -0.00019 3.72927 A1 1.83853 0.00002 -0.00001 0.00004 0.00004 1.83857 A2 1.84186 -0.00000 -0.00000 -0.00002 -0.00002 1.84184 A3 1.94688 -0.00002 0.00001 0.00067 0.00068 1.94756 A4 1.93933 0.00002 -0.00000 0.00061 0.00061 1.93993 A5 3.26058 -0.00000 -0.00002 -0.00232 -0.00234 3.25824 A6 3.14860 -0.00000 0.00001 -0.00117 -0.00116 3.14744 D1 2.12821 -0.00000 -0.00001 -0.00092 -0.00092 2.12728 D2 -2.13027 0.00000 0.00000 0.00030 0.00031 -2.12996 D3 2.11292 -0.00001 0.00001 0.00114 0.00115 2.11407 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002717 0.001800 NO RMS Displacement 0.001125 0.001200 YES Predicted change in Energy=-3.578399D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.013788 -0.024855 -0.119978 2 8 0 0.013082 0.018392 2.819581 3 1 0 0.919105 0.021465 3.148633 4 1 0 -0.380632 0.837862 3.139970 5 1 0 -0.496354 -0.797139 -0.430534 6 1 0 -0.043455 -0.075988 0.849205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.940000 0.000000 3 H 3.399448 0.963930 0.000000 4 H 3.392066 0.963946 1.534893 0.000000 5 H 0.962153 3.389375 3.934981 3.928756 0.000000 6 H 0.970984 1.973445 2.494671 2.489260 1.537176 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.8130062 6.2834124 6.2799782 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.3334396688 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= 78 RedAO= T EigKep= 1.56D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000046 -0.000203 -0.000740 Rot= 1.000000 0.000040 -0.000013 0.000014 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927745027 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0032 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 0.000000965 0.000002262 0.000612518 2 8 -0.000026786 -0.000002283 -0.000603677 3 1 0.000006814 -0.000001096 -0.000014496 4 1 0.000002341 -0.000002409 0.000010932 5 1 0.000000834 0.000001108 -0.000001575 6 1 0.000015831 0.000002419 -0.000003702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612518 RMS 0.000202895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406808 RMS 0.000128816 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.29D-08 DEPred=-3.58D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.16D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08216 R2 -0.01572 0.54818 R3 0.11054 -0.00482 0.23623 R4 -0.00236 -0.00593 -0.00197 0.55383 R5 -0.00318 -0.00789 -0.00231 0.00810 0.55543 R6 -0.05130 -0.00042 -0.09072 -0.00422 -0.00375 A1 0.01444 0.01801 0.01838 0.00383 0.00424 A2 -0.00806 -0.00372 -0.00095 0.00083 0.00130 A3 -0.00461 -0.00036 -0.01596 -0.00619 -0.00708 A4 0.00413 0.00072 0.01221 0.00398 0.00572 A5 0.00731 -0.00113 0.01213 0.00162 0.00173 A6 0.00067 -0.00012 0.00091 0.00059 0.00098 D1 -0.00014 0.00180 -0.00055 -0.00373 -0.00434 D2 0.00004 -0.00236 0.00030 0.00385 0.00451 D3 0.00010 0.00115 0.00095 0.00093 0.00017 R6 A1 A2 A3 A4 R6 0.06931 A1 -0.00403 0.15428 A2 0.00024 -0.00066 0.15701 A3 0.00970 -0.00201 -0.00725 0.06762 A4 -0.00713 -0.00146 -0.00295 -0.03174 0.04346 A5 -0.00744 -0.00351 -0.00107 0.00494 -0.00198 A6 -0.00032 0.00025 -0.00009 -0.00259 0.00327 D1 0.00009 -0.00226 -0.00279 0.00273 -0.00221 D2 0.00014 0.00295 0.00293 -0.00131 0.00047 D3 0.00055 0.00063 -0.00231 -0.01058 -0.00881 A5 A6 D1 D2 D3 A5 0.01193 A6 0.00030 0.00306 D1 -0.00093 -0.00114 0.00256 D2 0.00088 0.00047 -0.00123 0.00192 D3 0.00321 -0.00076 -0.00022 0.00066 0.01591 ITU= 0 1 0 Eigenvalues --- 0.00090 0.00277 0.00303 0.01208 0.07519 Eigenvalues --- 0.11286 0.15112 0.25079 0.54395 0.54673 Eigenvalues --- 0.568131000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.92677006D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.21429 -0.21429 Iteration 1 RMS(Cart)= 0.00033350 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.55579 -0.00041 0.00000 0.00000 0.00000 5.55579 R2 1.81821 -0.00000 -0.00000 -0.00000 -0.00000 1.81820 R3 1.83489 -0.00020 -0.00003 -0.00001 -0.00004 1.83486 R4 1.82156 0.00000 -0.00000 0.00000 -0.00000 1.82156 R5 1.82159 0.00000 -0.00000 -0.00000 -0.00001 1.82159 R6 3.72927 -0.00020 -0.00004 -0.00001 -0.00005 3.72922 A1 1.83857 0.00000 0.00001 0.00000 0.00001 1.83858 A2 1.84184 0.00000 -0.00000 0.00000 -0.00000 1.84183 A3 1.94756 -0.00002 0.00015 -0.00032 -0.00017 1.94739 A4 1.93993 0.00002 0.00013 0.00026 0.00039 1.94033 A5 3.25824 0.00002 -0.00050 -0.00009 -0.00059 3.25765 A6 3.14744 0.00000 -0.00025 -0.00019 -0.00044 3.14701 D1 2.12728 -0.00000 -0.00020 0.00017 -0.00003 2.12725 D2 -2.12996 0.00000 0.00007 0.00016 0.00022 -2.12974 D3 2.11407 -0.00001 0.00025 -0.00024 0.00001 2.11407 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000681 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-8.916552D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.94 -DE/DX = -0.0004 ! ! R2 R(1,5) 0.9622 -DE/DX = 0.0 ! ! R3 R(1,6) 0.971 -DE/DX = -0.0002 ! ! R4 R(2,3) 0.9639 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9639 -DE/DX = 0.0 ! ! R6 R(2,6) 1.9734 -DE/DX = -0.0002 ! ! A1 A(5,1,6) 105.3421 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.5294 -DE/DX = 0.0 ! ! A3 A(3,2,6) 111.587 -DE/DX = 0.0 ! ! A4 A(4,2,6) 111.15 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 186.6836 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 180.3352 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 121.8843 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -122.0378 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 121.1271 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01023257 RMS(Int)= 0.00843364 Iteration 2 RMS(Cart)= 0.00001437 RMS(Int)= 0.00843364 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00843364 Iteration 1 RMS(Cart)= 0.00339909 RMS(Int)= 0.00279957 Iteration 2 RMS(Cart)= 0.00112863 RMS(Int)= 0.00309447 Iteration 3 RMS(Cart)= 0.00037470 RMS(Int)= 0.00330474 Iteration 4 RMS(Cart)= 0.00012439 RMS(Int)= 0.00338418 Iteration 5 RMS(Cart)= 0.00004130 RMS(Int)= 0.00341151 Iteration 6 RMS(Cart)= 0.00001371 RMS(Int)= 0.00342068 Iteration 7 RMS(Cart)= 0.00000455 RMS(Int)= 0.00342374 Iteration 8 RMS(Cart)= 0.00000151 RMS(Int)= 0.00342476 Iteration 9 RMS(Cart)= 0.00000050 RMS(Int)= 0.00342510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.015396 -0.027732 -0.138152 2 8 0 0.014251 0.020447 2.831309 3 1 0 0.920399 0.023639 3.160010 4 1 0 -0.379233 0.839991 3.151784 5 1 0 -0.498885 -0.801232 -0.444211 6 1 0 -0.043177 -0.075375 0.846135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.970000 0.000000 3 H 3.428735 0.963929 0.000000 4 H 3.421841 0.963943 1.534778 0.000000 5 H 0.962152 3.415772 3.960453 3.954631 0.000000 6 H 0.985830 1.988315 2.508446 2.503367 1.549041 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.6820622 6.1626677 6.1595008 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.0975317871 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= 78 RedAO= T EigKep= 1.60D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001775 -0.003253 -0.004268 Rot= 1.000000 0.000507 -0.000277 0.000045 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927504930 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 -0.000000528 -0.000041599 0.014089153 2 8 -0.000033125 -0.000014795 -0.001107878 3 1 0.000026924 -0.000018525 -0.000036196 4 1 -0.000022416 0.000008763 -0.000011604 5 1 -0.000138504 -0.000223315 0.000377005 6 1 0.000167649 0.000289471 -0.013310480 ------------------------------------------------------------------- Cartesian Forces: Max 0.014089153 RMS 0.004577904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009296567 RMS 0.002948051 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 0.08216 R2 -0.01572 0.54818 R3 0.11054 -0.00482 0.23623 R4 -0.00236 -0.00593 -0.00197 0.55383 R5 -0.00318 -0.00789 -0.00231 0.00810 0.55543 R6 -0.05130 -0.00042 -0.09072 -0.00422 -0.00375 A1 0.01444 0.01801 0.01838 0.00383 0.00424 A2 -0.00806 -0.00372 -0.00095 0.00083 0.00130 A3 -0.00461 -0.00036 -0.01596 -0.00619 -0.00708 A4 0.00413 0.00072 0.01221 0.00398 0.00572 A5 0.00731 -0.00113 0.01213 0.00162 0.00173 A6 0.00067 -0.00012 0.00091 0.00059 0.00098 D1 -0.00014 0.00180 -0.00055 -0.00373 -0.00434 D2 0.00004 -0.00236 0.00030 0.00385 0.00451 D3 0.00010 0.00115 0.00095 0.00093 0.00017 R6 A1 A2 A3 A4 R6 0.06931 A1 -0.00403 0.15428 A2 0.00024 -0.00066 0.15701 A3 0.00970 -0.00201 -0.00725 0.06762 A4 -0.00713 -0.00146 -0.00295 -0.03174 0.04346 A5 -0.00744 -0.00351 -0.00107 0.00494 -0.00198 A6 -0.00032 0.00025 -0.00009 -0.00259 0.00327 D1 0.00009 -0.00226 -0.00279 0.00273 -0.00221 D2 0.00014 0.00295 0.00293 -0.00131 0.00047 D3 0.00055 0.00063 -0.00231 -0.01058 -0.00881 A5 A6 D1 D2 D3 A5 0.01193 A6 0.00030 0.00306 D1 -0.00093 -0.00114 0.00256 D2 0.00088 0.00047 -0.00123 0.00192 D3 0.00321 -0.00076 -0.00022 0.00066 0.01591 ITU= 0 Eigenvalues --- 0.00090 0.00277 0.00304 0.01208 0.07518 Eigenvalues --- 0.11290 0.15112 0.25074 0.54395 0.54673 Eigenvalues --- 0.568131000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.73157527D-04 EMin= 8.96125332D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00788075 RMS(Int)= 0.00003037 Iteration 2 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000510 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.61249 -0.00518 0.00000 0.00000 0.00000 5.61249 R2 1.81820 0.00013 0.00000 0.00005 0.00005 1.81825 R3 1.86295 -0.00930 0.00000 -0.02794 -0.02794 1.83501 R4 1.82156 0.00001 0.00000 0.00003 0.00003 1.82160 R5 1.82159 0.00001 0.00000 -0.00004 -0.00004 1.82154 R6 3.75737 0.00402 0.00000 0.02793 0.02793 3.78530 A1 1.83857 -0.00080 0.00000 -0.00114 -0.00114 1.83743 A2 1.84164 -0.00002 0.00000 -0.00005 -0.00004 1.84161 A3 1.94741 -0.00003 0.00000 -0.00886 -0.00886 1.93855 A4 1.94027 -0.00002 0.00000 0.00570 0.00570 1.94597 A5 3.25374 -0.00056 0.00000 0.00044 0.00043 3.25417 A6 3.14695 -0.00001 0.00000 -0.00530 -0.00530 3.14165 D1 2.12704 -0.00008 0.00000 0.00384 0.00386 2.13089 D2 -2.12953 0.00008 0.00000 0.00218 0.00217 -2.12735 D3 2.11395 -0.00006 0.00000 -0.00757 -0.00756 2.10639 Item Value Threshold Converged? Maximum Force 0.006731 0.000450 NO RMS Force 0.002539 0.000300 NO Maximum Displacement 0.022625 0.001800 NO RMS Displacement 0.007880 0.001200 NO Predicted change in Energy=-1.869063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.012339 -0.029546 -0.135305 2 8 0 0.011765 0.021373 2.834161 3 1 0 0.920427 0.023869 3.155909 4 1 0 -0.379145 0.840303 3.159249 5 1 0 -0.498990 -0.801116 -0.441302 6 1 0 -0.043759 -0.075144 0.834162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.970000 0.000000 3 H 3.421256 0.963947 0.000000 4 H 3.427137 0.963919 1.534752 0.000000 5 H 0.962177 3.415555 3.954146 3.958862 0.000000 6 H 0.971047 2.003096 2.515942 2.521221 1.536581 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.5318800 6.1620522 6.1590121 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.1486952679 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= 78 RedAO= T EigKep= 1.58D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.004163 -0.002528 0.003769 Rot= 0.999999 0.000362 0.000707 0.001057 Ang= 0.15 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.927696528 A.U. after 10 cycles NFock= 10 Conv=0.81D-09 -V/T= 2.0032 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 0.000018567 -0.000000723 0.001251760 2 8 0.000039383 -0.000038454 -0.001088663 3 1 -0.000038686 0.000007435 0.000017450 4 1 0.000008835 -0.000009542 -0.000020008 5 1 -0.000013549 -0.000021911 -0.000015925 6 1 -0.000014549 0.000063195 -0.000144614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251760 RMS 0.000393272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000775851 RMS 0.000247658 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= -1.92D-04 DEPred=-1.87D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 4.7036D-01 1.2650D-01 Trust test= 1.03D+00 RLast= 4.22D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08082 R2 -0.01536 0.54816 R3 0.10822 -0.00410 0.23232 R4 -0.00272 -0.00592 -0.00270 0.55383 R5 -0.00340 -0.00789 -0.00276 0.00810 0.55543 R6 -0.05073 -0.00076 -0.08994 -0.00386 -0.00353 A1 0.01451 0.01807 0.01859 0.00376 0.00420 A2 -0.00690 -0.00375 0.00138 0.00083 0.00130 A3 -0.00331 -0.00040 -0.01335 -0.00620 -0.00708 A4 0.00437 0.00071 0.01269 0.00398 0.00572 A5 0.00652 -0.00107 0.01060 0.00158 0.00171 A6 0.00046 -0.00012 0.00049 0.00059 0.00098 D1 0.00085 0.00178 0.00142 -0.00374 -0.00434 D2 -0.00093 -0.00233 -0.00165 0.00386 0.00452 D3 0.00004 0.00116 0.00084 0.00092 0.00016 R6 A1 A2 A3 A4 R6 0.06948 A1 -0.00423 0.15435 A2 -0.00089 -0.00045 0.15699 A3 0.00843 -0.00177 -0.00726 0.06762 A4 -0.00736 -0.00141 -0.00296 -0.03174 0.04346 A5 -0.00676 -0.00361 -0.00091 0.00511 -0.00194 A6 -0.00012 0.00022 -0.00009 -0.00259 0.00327 D1 -0.00088 -0.00208 -0.00279 0.00275 -0.00221 D2 0.00110 0.00277 0.00293 -0.00132 0.00047 D3 0.00059 0.00063 -0.00229 -0.01056 -0.00880 A5 A6 D1 D2 D3 A5 0.01174 A6 0.00027 0.00307 D1 -0.00081 -0.00114 0.00258 D2 0.00075 0.00047 -0.00125 0.00194 D3 0.00319 -0.00076 -0.00021 0.00064 0.01591 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00278 0.00304 0.01208 0.07536 Eigenvalues --- 0.11307 0.15102 0.24779 0.54394 0.54673 Eigenvalues --- 0.568111000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.30226039D-07 EMin= 8.96078589D-04 Quartic linear search produced a step of 0.00911. Iteration 1 RMS(Cart)= 0.00329207 RMS(Int)= 0.00001723 Iteration 2 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.61249 -0.00078 0.00000 0.00000 -0.00000 5.61249 R2 1.81825 0.00003 0.00000 0.00004 0.00004 1.81829 R3 1.83501 -0.00046 -0.00025 -0.00003 -0.00027 1.83474 R4 1.82160 -0.00003 0.00000 -0.00006 -0.00006 1.82154 R5 1.82154 -0.00002 -0.00000 -0.00003 -0.00003 1.82152 R6 3.78530 -0.00032 0.00025 -0.00084 -0.00057 3.78473 A1 1.83743 0.00001 -0.00001 -0.00006 -0.00007 1.83736 A2 1.84161 -0.00001 -0.00000 0.00004 0.00003 1.84164 A3 1.93855 0.00003 -0.00008 0.00271 0.00263 1.94118 A4 1.94597 -0.00004 0.00005 0.00190 0.00194 1.94791 A5 3.25417 0.00000 0.00000 -0.00629 -0.00628 3.24789 A6 3.14165 -0.00002 -0.00005 -0.00523 -0.00527 3.13637 D1 2.13089 0.00001 0.00004 -0.00298 -0.00295 2.12794 D2 -2.12735 -0.00000 0.00002 0.00110 0.00113 -2.12623 D3 2.10639 0.00001 -0.00007 0.00436 0.00429 2.11068 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.008044 0.001800 NO RMS Displacement 0.003292 0.001200 NO Predicted change in Energy=-2.164206D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.012302 -0.030135 -0.136998 2 8 0 0.012140 0.022058 2.832443 3 1 0 0.919829 0.022507 3.156847 4 1 0 -0.379442 0.839383 3.160704 5 1 0 -0.499337 -0.803187 -0.438687 6 1 0 -0.042930 -0.070887 0.832566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.969999 0.000000 3 H 3.423602 0.963918 0.000000 4 H 3.430115 0.963904 1.534733 0.000000 5 H 0.962200 3.412173 3.952678 3.958286 0.000000 6 H 0.970903 2.002793 2.517521 2.522312 1.536442 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.6750386 6.1616534 6.1585132 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.1489489682 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= 78 RedAO= T EigKep= 1.58D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000113 -0.000712 -0.002258 Rot= 1.000000 0.000145 -0.000030 0.000070 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927696754 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0032 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 0.000010858 0.000022731 0.001105195 2 8 0.000009558 -0.000023067 -0.001085581 3 1 -0.000010706 0.000001991 0.000012507 4 1 0.000001671 -0.000001166 -0.000011193 5 1 -0.000001277 -0.000001201 -0.000000560 6 1 -0.000010105 0.000000712 -0.000020369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105195 RMS 0.000365310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731195 RMS 0.000231193 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.26D-07 DEPred=-2.16D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.03D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08003 R2 -0.01500 0.54801 R3 0.10691 -0.00354 0.23021 R4 -0.00352 -0.00552 -0.00415 0.55320 R5 -0.00413 -0.00752 -0.00411 0.00761 0.55507 R6 -0.04985 -0.00117 -0.08841 -0.00306 -0.00284 A1 0.01459 0.01804 0.01870 0.00390 0.00434 A2 -0.00720 -0.00360 0.00083 0.00058 0.00110 A3 -0.00019 -0.00207 -0.00735 -0.00433 -0.00587 A4 0.00201 0.00197 0.00816 0.00255 0.00478 A5 0.00644 -0.00110 0.01067 0.00117 0.00123 A6 0.00044 -0.00014 0.00054 0.00045 0.00081 D1 0.00116 0.00161 0.00203 -0.00355 -0.00422 D2 -0.00126 -0.00216 -0.00229 0.00368 0.00442 D3 0.00045 0.00095 0.00160 0.00118 0.00034 R6 A1 A2 A3 A4 R6 0.06855 A1 -0.00435 0.15435 A2 -0.00058 -0.00040 0.15689 A3 0.00562 -0.00243 -0.00649 0.06442 A4 -0.00523 -0.00092 -0.00355 -0.02918 0.04143 A5 -0.00651 -0.00368 -0.00104 0.00768 -0.00385 A6 -0.00003 0.00019 -0.00014 -0.00165 0.00257 D1 -0.00116 -0.00214 -0.00271 0.00240 -0.00194 D2 0.00138 0.00284 0.00285 -0.00112 0.00031 D3 0.00022 0.00055 -0.00218 -0.01110 -0.00838 A5 A6 D1 D2 D3 A5 0.01229 A6 0.00049 0.00315 D1 -0.00055 -0.00105 0.00255 D2 0.00045 0.00036 -0.00123 0.00193 D3 0.00349 -0.00065 -0.00026 0.00068 0.01582 ITU= 0 1 0 Eigenvalues --- 0.00089 0.00284 0.00300 0.01225 0.07290 Eigenvalues --- 0.11240 0.15081 0.24341 0.54410 0.54670 Eigenvalues --- 0.566711000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.96732035D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96449 0.03551 Iteration 1 RMS(Cart)= 0.00023439 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.61249 -0.00073 0.00000 0.00000 0.00000 5.61249 R2 1.81829 0.00000 -0.00000 0.00001 0.00000 1.81830 R3 1.83474 -0.00037 0.00001 -0.00004 -0.00003 1.83471 R4 1.82154 -0.00001 0.00000 -0.00001 -0.00001 1.82153 R5 1.82152 -0.00001 0.00000 -0.00001 -0.00001 1.82151 R6 3.78473 -0.00035 0.00002 0.00003 0.00005 3.78478 A1 1.83736 -0.00000 0.00000 0.00001 0.00001 1.83737 A2 1.84164 -0.00000 -0.00000 -0.00001 -0.00002 1.84162 A3 1.94118 0.00002 -0.00009 0.00035 0.00026 1.94143 A4 1.94791 -0.00002 -0.00007 -0.00022 -0.00029 1.94762 A5 3.24789 0.00005 0.00022 -0.00008 0.00014 3.24803 A6 3.13637 0.00000 0.00019 0.00047 0.00065 3.13703 D1 2.12794 0.00001 0.00010 -0.00008 0.00003 2.12797 D2 -2.12623 -0.00001 -0.00004 -0.00000 -0.00004 -2.12627 D3 2.11068 0.00001 -0.00015 0.00029 0.00014 2.11081 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000507 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-6.309064D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.97 -DE/DX = -0.0007 ! ! R2 R(1,5) 0.9622 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9709 -DE/DX = -0.0004 ! ! R4 R(2,3) 0.9639 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9639 -DE/DX = 0.0 ! ! R6 R(2,6) 2.0028 -DE/DX = -0.0004 ! ! A1 A(5,1,6) 105.273 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.5179 -DE/DX = 0.0 ! ! A3 A(3,2,6) 111.2214 -DE/DX = 0.0 ! ! A4 A(4,2,6) 111.607 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 186.0905 -DE/DX = 0.0001 ! ! A6 L(1,6,2,5,-2) 179.7009 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 121.9221 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -121.8238 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 120.9328 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01024574 RMS(Int)= 0.00843629 Iteration 2 RMS(Cart)= 0.00001359 RMS(Int)= 0.00843628 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00843628 Iteration 1 RMS(Cart)= 0.00340543 RMS(Int)= 0.00280210 Iteration 2 RMS(Cart)= 0.00113142 RMS(Int)= 0.00309735 Iteration 3 RMS(Cart)= 0.00037585 RMS(Int)= 0.00330801 Iteration 4 RMS(Cart)= 0.00012485 RMS(Int)= 0.00338765 Iteration 5 RMS(Cart)= 0.00004147 RMS(Int)= 0.00341506 Iteration 6 RMS(Cart)= 0.00001378 RMS(Int)= 0.00342427 Iteration 7 RMS(Cart)= 0.00000458 RMS(Int)= 0.00342735 Iteration 8 RMS(Cart)= 0.00000152 RMS(Int)= 0.00342837 Iteration 9 RMS(Cart)= 0.00000050 RMS(Int)= 0.00342871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.014171 -0.032836 -0.154962 2 8 0 0.013483 0.023990 2.844372 3 1 0 0.921203 0.024873 3.168676 4 1 0 -0.378007 0.841630 3.171947 5 1 0 -0.501800 -0.807003 -0.452819 6 1 0 -0.042749 -0.070916 0.829661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.000000 0.000000 3 H 3.453234 0.963914 0.000000 4 H 3.459103 0.963901 1.534618 0.000000 5 H 0.962203 3.439118 3.978967 3.983999 0.000000 6 H 0.985773 2.017729 2.531674 2.536030 1.548323 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.5491253 6.0443369 6.0414422 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.9161648828 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= 78 RedAO= T EigKep= 1.62D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002137 -0.002937 -0.003996 Rot= 1.000000 0.000454 -0.000335 -0.000053 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927429781 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 -0.000004154 0.000095056 0.014579675 2 8 0.000001530 -0.000036491 -0.001530441 3 1 0.000009903 -0.000014542 -0.000007972 4 1 -0.000021967 0.000010175 -0.000030382 5 1 -0.000140196 -0.000218650 0.000377864 6 1 0.000154883 0.000164453 -0.013388743 ------------------------------------------------------------------- Cartesian Forces: Max 0.014579675 RMS 0.004681175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009478182 RMS 0.003012350 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 0.08003 R2 -0.01500 0.54801 R3 0.10691 -0.00354 0.23021 R4 -0.00352 -0.00552 -0.00415 0.55320 R5 -0.00413 -0.00752 -0.00411 0.00761 0.55507 R6 -0.04985 -0.00117 -0.08841 -0.00306 -0.00284 A1 0.01459 0.01804 0.01870 0.00390 0.00434 A2 -0.00720 -0.00360 0.00083 0.00058 0.00110 A3 -0.00019 -0.00207 -0.00735 -0.00433 -0.00587 A4 0.00201 0.00197 0.00816 0.00255 0.00478 A5 0.00644 -0.00110 0.01067 0.00117 0.00123 A6 0.00044 -0.00014 0.00054 0.00045 0.00081 D1 0.00116 0.00161 0.00203 -0.00355 -0.00422 D2 -0.00126 -0.00216 -0.00229 0.00368 0.00442 D3 0.00045 0.00095 0.00160 0.00118 0.00034 R6 A1 A2 A3 A4 R6 0.06855 A1 -0.00435 0.15435 A2 -0.00058 -0.00040 0.15689 A3 0.00562 -0.00243 -0.00649 0.06442 A4 -0.00523 -0.00092 -0.00355 -0.02918 0.04143 A5 -0.00651 -0.00368 -0.00104 0.00768 -0.00385 A6 -0.00003 0.00019 -0.00014 -0.00165 0.00257 D1 -0.00116 -0.00214 -0.00271 0.00240 -0.00194 D2 0.00138 0.00284 0.00285 -0.00112 0.00031 D3 0.00022 0.00055 -0.00218 -0.01110 -0.00838 A5 A6 D1 D2 D3 A5 0.01229 A6 0.00049 0.00315 D1 -0.00055 -0.00105 0.00255 D2 0.00045 0.00036 -0.00123 0.00193 D3 0.00349 -0.00065 -0.00026 0.00068 0.01582 ITU= 0 Eigenvalues --- 0.00089 0.00284 0.00300 0.01225 0.07290 Eigenvalues --- 0.11242 0.15081 0.24338 0.54410 0.54670 Eigenvalues --- 0.566711000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.79306368D-04 EMin= 8.93182482D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00709259 RMS(Int)= 0.00001256 Iteration 2 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.66918 -0.00548 0.00000 0.00000 0.00000 5.66918 R2 1.81830 0.00013 0.00000 0.00012 0.00012 1.81842 R3 1.86284 -0.00948 0.00000 -0.02829 -0.02829 1.83455 R4 1.82153 0.00001 0.00000 -0.00008 -0.00008 1.82146 R5 1.82151 0.00001 0.00000 -0.00012 -0.00012 1.82139 R6 3.81296 0.00391 0.00000 0.02816 0.02816 3.84112 A1 1.83737 -0.00080 0.00000 -0.00102 -0.00102 1.83635 A2 1.84145 -0.00002 0.00000 -0.00020 -0.00020 1.84125 A3 1.94145 0.00001 0.00000 -0.00406 -0.00406 1.93739 A4 1.94756 -0.00006 0.00000 0.00378 0.00378 1.95134 A5 3.24443 -0.00049 0.00000 -0.00059 -0.00059 3.24383 A6 3.13708 0.00001 0.00000 0.00195 0.00195 3.13903 D1 2.12777 -0.00006 0.00000 0.00054 0.00055 2.12832 D2 -2.12607 0.00006 0.00000 0.00055 0.00054 -2.12553 D3 2.11070 -0.00004 0.00000 -0.00294 -0.00294 2.10776 Item Value Threshold Converged? Maximum Force 0.006757 0.000450 NO RMS Force 0.002551 0.000300 NO Maximum Displacement 0.023917 0.001800 NO RMS Displacement 0.007093 0.001200 NO Predicted change in Energy=-1.899636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.013420 -0.033419 -0.152660 2 8 0 0.012347 0.024737 2.846666 3 1 0 0.920926 0.024893 3.168434 4 1 0 -0.377995 0.841701 3.177105 5 1 0 -0.502142 -0.807299 -0.449674 6 1 0 -0.041758 -0.070875 0.817005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.000000 0.000000 3 H 3.450517 0.963873 0.000000 4 H 3.462092 0.963840 1.534420 0.000000 5 H 0.962267 3.438435 3.975974 3.985993 0.000000 6 H 0.970801 2.032632 2.542667 2.552631 1.535822 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.5486951 6.0432428 6.0403297 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.9679388879 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= 78 RedAO= T EigKep= 1.60D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001025 -0.000774 0.003038 Rot= 1.000000 0.000165 0.000239 0.000387 Ang= 0.06 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.927622899 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0032 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 0.000015490 -0.000018652 0.001524394 2 8 0.000040887 -0.000077940 -0.001507868 3 1 0.000005939 -0.000005535 0.000038751 4 1 -0.000026979 0.000026771 -0.000028620 5 1 0.000008000 0.000014895 -0.000001151 6 1 -0.000043337 0.000060460 -0.000025505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524394 RMS 0.000506408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001008186 RMS 0.000319724 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= -1.93D-04 DEPred=-1.90D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 4.7036D-01 1.2145D-01 Trust test= 1.02D+00 RLast= 4.05D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08082 R2 -0.01520 0.54802 R3 0.10755 -0.00391 0.22956 R4 -0.00330 -0.00553 -0.00370 0.55320 R5 -0.00385 -0.00752 -0.00355 0.00761 0.55507 R6 -0.05025 -0.00099 -0.08829 -0.00328 -0.00312 A1 0.01480 0.01800 0.01894 0.00394 0.00439 A2 -0.00742 -0.00360 0.00038 0.00058 0.00110 A3 0.00058 -0.00209 -0.00582 -0.00433 -0.00587 A4 0.00108 0.00200 0.00628 0.00255 0.00479 A5 0.00624 -0.00112 0.01014 0.00120 0.00126 A6 0.00013 -0.00013 -0.00009 0.00045 0.00081 D1 0.00078 0.00162 0.00123 -0.00355 -0.00421 D2 -0.00079 -0.00217 -0.00133 0.00368 0.00441 D3 0.00033 0.00095 0.00135 0.00118 0.00035 R6 A1 A2 A3 A4 R6 0.06858 A1 -0.00449 0.15440 A2 -0.00036 -0.00044 0.15689 A3 0.00487 -0.00229 -0.00648 0.06442 A4 -0.00431 -0.00109 -0.00356 -0.02918 0.04141 A5 -0.00626 -0.00371 -0.00107 0.00777 -0.00397 A6 0.00027 0.00013 -0.00014 -0.00165 0.00257 D1 -0.00077 -0.00221 -0.00272 0.00242 -0.00196 D2 0.00091 0.00292 0.00286 -0.00114 0.00033 D3 0.00035 0.00053 -0.00219 -0.01109 -0.00839 A5 A6 D1 D2 D3 A5 0.01223 A6 0.00045 0.00315 D1 -0.00060 -0.00105 0.00253 D2 0.00052 0.00036 -0.00121 0.00191 D3 0.00347 -0.00066 -0.00027 0.00069 0.01582 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00284 0.00300 0.01225 0.07314 Eigenvalues --- 0.11248 0.15074 0.24263 0.54410 0.54670 Eigenvalues --- 0.566731000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.41245551D-07 EMin= 8.93224632D-04 Quartic linear search produced a step of 0.00039. Iteration 1 RMS(Cart)= 0.00253491 RMS(Int)= 0.00001324 Iteration 2 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.66918 -0.00101 0.00000 0.00000 -0.00000 5.66918 R2 1.81842 -0.00002 0.00000 -0.00003 -0.00003 1.81840 R3 1.83455 -0.00052 -0.00001 -0.00003 -0.00003 1.83452 R4 1.82146 0.00002 -0.00000 0.00003 0.00003 1.82149 R5 1.82139 0.00002 -0.00000 0.00005 0.00005 1.82145 R6 3.84112 -0.00049 0.00001 -0.00056 -0.00054 3.84058 A1 1.83635 0.00001 -0.00000 -0.00006 -0.00006 1.83629 A2 1.84125 0.00001 -0.00000 0.00018 0.00017 1.84142 A3 1.93739 0.00005 -0.00000 0.00232 0.00232 1.93971 A4 1.95134 -0.00007 0.00000 0.00054 0.00054 1.95189 A5 3.24383 0.00003 -0.00000 -0.00471 -0.00471 3.23912 A6 3.13903 -0.00003 0.00000 -0.00680 -0.00680 3.13223 D1 2.12832 0.00001 0.00000 -0.00176 -0.00176 2.12655 D2 -2.12553 -0.00000 0.00000 0.00116 0.00116 -2.12436 D3 2.10776 0.00002 -0.00000 0.00323 0.00323 2.11099 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006770 0.001800 NO RMS Displacement 0.002535 0.001200 NO Predicted change in Energy=-2.098123D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.013100 -0.034035 -0.153858 2 8 0 0.012735 0.025073 2.845448 3 1 0 0.920635 0.023832 3.169179 4 1 0 -0.378227 0.840993 3.177811 5 1 0 -0.502297 -0.808832 -0.447637 6 1 0 -0.041786 -0.067293 0.815932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.000000 0.000000 3 H 3.452215 0.963891 0.000000 4 H 3.463958 0.963869 1.534559 0.000000 5 H 0.962253 3.435850 3.974849 3.985121 0.000000 6 H 0.970784 2.032348 2.544078 2.552772 1.535760 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.6146751 6.0430870 6.0400959 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.9677405778 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= 78 RedAO= T EigKep= 1.60D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000484 -0.000776 -0.001599 Rot= 1.000000 0.000110 0.000003 0.000083 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927623133 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0032 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 0.000011598 0.000029546 0.001509652 2 8 0.000018341 -0.000037512 -0.001493539 3 1 -0.000016265 0.000002703 0.000020871 4 1 0.000000783 -0.000000842 -0.000020918 5 1 0.000001293 0.000003859 0.000000267 6 1 -0.000015751 0.000002247 -0.000016333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509652 RMS 0.000500785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001003131 RMS 0.000317314 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.34D-07 DEPred=-2.10D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 9.45D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08070 R2 -0.01537 0.54783 R3 0.10723 -0.00432 0.22879 R4 -0.00342 -0.00567 -0.00382 0.55425 R5 -0.00395 -0.00764 -0.00359 0.00879 0.55641 R6 -0.05008 -0.00076 -0.08788 -0.00340 -0.00329 A1 0.01489 0.01811 0.01918 0.00409 0.00454 A2 -0.00718 -0.00331 0.00095 0.00060 0.00107 A3 0.00202 -0.00035 -0.00268 -0.00592 -0.00796 A4 -0.00001 0.00069 0.00381 0.00304 0.00558 A5 0.00619 -0.00118 0.00987 0.00020 0.00017 A6 0.00003 -0.00024 -0.00043 -0.00028 0.00002 D1 0.00105 0.00194 0.00179 -0.00401 -0.00479 D2 -0.00100 -0.00242 -0.00174 0.00425 0.00509 D3 0.00043 0.00107 0.00159 0.00128 0.00044 R6 A1 A2 A3 A4 R6 0.06840 A1 -0.00463 0.15435 A2 -0.00064 -0.00061 0.15650 A3 0.00355 -0.00345 -0.00854 0.05614 A4 -0.00315 -0.00027 -0.00190 -0.02124 0.03457 A5 -0.00596 -0.00373 -0.00083 0.01064 -0.00555 A6 0.00057 0.00016 0.00014 0.00097 0.00099 D1 -0.00098 -0.00244 -0.00308 0.00129 -0.00068 D2 0.00103 0.00311 0.00311 -0.00076 -0.00041 D3 0.00021 0.00046 -0.00236 -0.01216 -0.00760 A5 A6 D1 D2 D3 A5 0.01300 A6 0.00095 0.00344 D1 0.00007 -0.00046 0.00242 D2 -0.00019 -0.00021 -0.00125 0.00208 D3 0.00349 -0.00060 -0.00047 0.00085 0.01575 ITU= 0 1 0 Eigenvalues --- 0.00090 0.00278 0.00339 0.01200 0.05994 Eigenvalues --- 0.11275 0.15056 0.24143 0.54424 0.54671 Eigenvalues --- 0.568891000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.30902464D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97701 0.02299 Iteration 1 RMS(Cart)= 0.00047870 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.66918 -0.00100 0.00000 0.00000 0.00000 5.66918 R2 1.81840 -0.00000 0.00000 -0.00001 -0.00001 1.81839 R3 1.83452 -0.00051 0.00000 -0.00002 -0.00002 1.83450 R4 1.82149 -0.00001 -0.00000 -0.00000 -0.00001 1.82149 R5 1.82145 -0.00001 -0.00000 0.00000 -0.00000 1.82145 R6 3.84058 -0.00049 0.00001 -0.00004 -0.00002 3.84056 A1 1.83629 0.00000 0.00000 0.00001 0.00001 1.83630 A2 1.84142 -0.00000 -0.00000 0.00001 0.00000 1.84142 A3 1.93971 0.00003 -0.00005 0.00066 0.00061 1.94032 A4 1.95189 -0.00004 -0.00001 -0.00068 -0.00069 1.95119 A5 3.23912 0.00007 0.00011 -0.00044 -0.00033 3.23879 A6 3.13223 0.00000 0.00016 0.00069 0.00084 3.13307 D1 2.12655 0.00001 0.00004 0.00016 0.00020 2.12675 D2 -2.12436 -0.00001 -0.00003 0.00025 0.00023 -2.12414 D3 2.11099 0.00002 -0.00007 0.00043 0.00035 2.11134 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001105 0.001800 YES RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-2.491057D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.0 -DE/DX = -0.001 ! ! R2 R(1,5) 0.9623 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9708 -DE/DX = -0.0005 ! ! R4 R(2,3) 0.9639 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9639 -DE/DX = 0.0 ! ! R6 R(2,6) 2.0323 -DE/DX = -0.0005 ! ! A1 A(5,1,6) 105.2115 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.5057 -DE/DX = 0.0 ! ! A3 A(3,2,6) 111.1371 -DE/DX = 0.0 ! ! A4 A(4,2,6) 111.8348 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 185.5878 -DE/DX = 0.0001 ! ! A6 L(1,6,2,5,-2) 179.4636 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 121.8425 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -121.7171 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 120.9508 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01026013 RMS(Int)= 0.00843856 Iteration 2 RMS(Cart)= 0.00001280 RMS(Int)= 0.00843856 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00843856 Iteration 1 RMS(Cart)= 0.00341208 RMS(Int)= 0.00280443 Iteration 2 RMS(Cart)= 0.00113424 RMS(Int)= 0.00310000 Iteration 3 RMS(Cart)= 0.00037699 RMS(Int)= 0.00331101 Iteration 4 RMS(Cart)= 0.00012530 RMS(Int)= 0.00339083 Iteration 5 RMS(Cart)= 0.00004164 RMS(Int)= 0.00341832 Iteration 6 RMS(Cart)= 0.00001384 RMS(Int)= 0.00342756 Iteration 7 RMS(Cart)= 0.00000460 RMS(Int)= 0.00343065 Iteration 8 RMS(Cart)= 0.00000153 RMS(Int)= 0.00343167 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.00343201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.015049 -0.036746 -0.171841 2 8 0 0.014205 0.026918 2.857348 3 1 0 0.922023 0.026234 3.181304 4 1 0 -0.376877 0.843173 3.188745 5 1 0 -0.504887 -0.812613 -0.461691 6 1 0 -0.041457 -0.067229 0.813011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.030000 0.000000 3 H 3.482191 0.963889 0.000000 4 H 3.492666 0.963868 1.534466 0.000000 5 H 0.962250 3.462700 4.001393 4.010449 0.000000 6 H 0.985677 2.047261 2.558484 2.566214 1.547653 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.4864450 5.9291345 5.9263763 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.7381712658 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= 78 RedAO= T EigKep= 1.64D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002218 -0.002888 -0.004029 Rot= 1.000000 0.000434 -0.000356 -0.000091 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927333590 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 0.000029402 0.000210674 0.014987701 2 8 0.000009292 -0.000045917 -0.001885490 3 1 0.000000850 -0.000011632 0.000001668 4 1 -0.000018265 0.000007487 -0.000035441 5 1 -0.000140505 -0.000216335 0.000378891 6 1 0.000119227 0.000055723 -0.013447330 ------------------------------------------------------------------- Cartesian Forces: Max 0.014987701 RMS 0.004768494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009627328 RMS 0.003066748 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 0.08070 R2 -0.01537 0.54783 R3 0.10723 -0.00432 0.22879 R4 -0.00342 -0.00567 -0.00382 0.55425 R5 -0.00395 -0.00764 -0.00359 0.00879 0.55641 R6 -0.05008 -0.00076 -0.08788 -0.00340 -0.00329 A1 0.01489 0.01811 0.01918 0.00409 0.00454 A2 -0.00718 -0.00331 0.00095 0.00060 0.00107 A3 0.00202 -0.00035 -0.00268 -0.00592 -0.00796 A4 -0.00001 0.00069 0.00381 0.00304 0.00558 A5 0.00619 -0.00118 0.00987 0.00020 0.00017 A6 0.00003 -0.00024 -0.00043 -0.00028 0.00002 D1 0.00105 0.00194 0.00179 -0.00401 -0.00479 D2 -0.00100 -0.00242 -0.00174 0.00425 0.00509 D3 0.00043 0.00107 0.00159 0.00128 0.00044 R6 A1 A2 A3 A4 R6 0.06840 A1 -0.00463 0.15435 A2 -0.00064 -0.00061 0.15650 A3 0.00355 -0.00345 -0.00854 0.05614 A4 -0.00315 -0.00027 -0.00190 -0.02124 0.03457 A5 -0.00596 -0.00373 -0.00083 0.01064 -0.00555 A6 0.00057 0.00016 0.00014 0.00097 0.00099 D1 -0.00098 -0.00244 -0.00308 0.00129 -0.00068 D2 0.00103 0.00311 0.00311 -0.00076 -0.00041 D3 0.00021 0.00046 -0.00236 -0.01216 -0.00760 A5 A6 D1 D2 D3 A5 0.01300 A6 0.00095 0.00344 D1 0.00007 -0.00046 0.00242 D2 -0.00019 -0.00021 -0.00125 0.00208 D3 0.00349 -0.00060 -0.00047 0.00085 0.01575 ITU= 0 Eigenvalues --- 0.00090 0.00278 0.00339 0.01200 0.05993 Eigenvalues --- 0.11276 0.15056 0.24139 0.54424 0.54671 Eigenvalues --- 0.568891000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.82420781D-04 EMin= 8.95331717D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00692600 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.72587 -0.00574 0.00000 0.00000 0.00000 5.72587 R2 1.81839 0.00013 0.00000 0.00008 0.00008 1.81847 R3 1.86266 -0.00963 0.00000 -0.02841 -0.02841 1.83425 R4 1.82149 0.00000 0.00000 -0.00004 -0.00004 1.82144 R5 1.82145 0.00000 0.00000 -0.00005 -0.00005 1.82139 R6 3.86876 0.00382 0.00000 0.02832 0.02832 3.89708 A1 1.83630 -0.00080 0.00000 -0.00085 -0.00085 1.83545 A2 1.84127 -0.00002 0.00000 -0.00007 -0.00007 1.84120 A3 1.94034 0.00002 0.00000 -0.00216 -0.00216 1.93817 A4 1.95114 -0.00007 0.00000 0.00186 0.00186 1.95301 A5 3.23548 -0.00043 0.00000 -0.00050 -0.00050 3.23498 A6 3.13317 0.00002 0.00000 -0.00254 -0.00254 3.13063 D1 2.12657 -0.00005 0.00000 0.00101 0.00101 2.12758 D2 -2.12396 0.00005 0.00000 0.00111 0.00111 -2.12285 D3 2.11124 -0.00003 0.00000 -0.00163 -0.00163 2.10961 Item Value Threshold Converged? Maximum Force 0.006775 0.000450 NO RMS Force 0.002559 0.000300 NO Maximum Displacement 0.023966 0.001800 NO RMS Displacement 0.006926 0.001200 NO Predicted change in Energy=-1.915209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.014109 -0.037457 -0.169487 2 8 0 0.013622 0.027352 2.859693 3 1 0 0.921974 0.026257 3.182079 4 1 0 -0.376849 0.843126 3.192907 5 1 0 -0.505124 -0.812892 -0.458646 6 1 0 -0.041555 -0.066648 0.800329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.030000 0.000000 3 H 3.480417 0.963866 0.000000 4 H 3.494668 0.963840 1.534384 0.000000 5 H 0.962293 3.462149 3.999457 4.011570 0.000000 6 H 0.970643 2.062247 2.570944 2.581578 1.535185 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.4819957 5.9280433 5.9252207 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.7904207152 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= 78 RedAO= T EigKep= 1.62D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001285 -0.000947 0.003106 Rot= 1.000000 0.000143 0.000196 0.000325 Ang= 0.05 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.927528102 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 0.000008327 0.000030885 0.001845083 2 8 0.000015267 -0.000053421 -0.001847662 3 1 -0.000021082 0.000004314 0.000026819 4 1 0.000003878 -0.000002946 -0.000023529 5 1 -0.000000298 -0.000000038 -0.000002976 6 1 -0.000006092 0.000021206 0.000002265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847662 RMS 0.000615745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001230438 RMS 0.000389229 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= -1.95D-04 DEPred=-1.92D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 4.7036D-01 1.2111D-01 Trust test= 1.02D+00 RLast= 4.04D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08115 R2 -0.01536 0.54783 R3 0.10775 -0.00429 0.22909 R4 -0.00355 -0.00567 -0.00407 0.55425 R5 -0.00409 -0.00764 -0.00388 0.00880 0.55641 R6 -0.05032 -0.00077 -0.08801 -0.00327 -0.00315 A1 0.01498 0.01811 0.01930 0.00407 0.00451 A2 -0.00742 -0.00330 0.00047 0.00060 0.00107 A3 0.00263 -0.00037 -0.00145 -0.00592 -0.00797 A4 -0.00057 0.00071 0.00269 0.00304 0.00558 A5 0.00602 -0.00117 0.00949 0.00019 0.00015 A6 0.00007 -0.00024 -0.00035 -0.00028 0.00002 D1 0.00089 0.00195 0.00148 -0.00402 -0.00479 D2 -0.00086 -0.00243 -0.00145 0.00425 0.00510 D3 0.00040 0.00107 0.00154 0.00128 0.00044 R6 A1 A2 A3 A4 R6 0.06845 A1 -0.00469 0.15436 A2 -0.00041 -0.00065 0.15650 A3 0.00294 -0.00334 -0.00853 0.05614 A4 -0.00260 -0.00036 -0.00190 -0.02123 0.03456 A5 -0.00577 -0.00376 -0.00086 0.01071 -0.00561 A6 0.00053 0.00016 0.00014 0.00097 0.00100 D1 -0.00082 -0.00247 -0.00308 0.00130 -0.00069 D2 0.00088 0.00314 0.00311 -0.00077 -0.00040 D3 0.00023 0.00046 -0.00236 -0.01215 -0.00761 A5 A6 D1 D2 D3 A5 0.01296 A6 0.00096 0.00344 D1 0.00005 -0.00046 0.00242 D2 -0.00017 -0.00022 -0.00125 0.00208 D3 0.00349 -0.00060 -0.00048 0.00085 0.01575 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00278 0.00339 0.01200 0.05999 Eigenvalues --- 0.11280 0.15055 0.24156 0.54424 0.54671 Eigenvalues --- 0.568891000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.21798564D-07 EMin= 8.95274738D-04 Quartic linear search produced a step of -0.00062. Iteration 1 RMS(Cart)= 0.00238305 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.72587 -0.00123 -0.00000 0.00000 -0.00000 5.72587 R2 1.81847 0.00000 -0.00000 0.00000 0.00000 1.81847 R3 1.83425 -0.00061 0.00002 -0.00001 0.00001 1.83426 R4 1.82144 -0.00001 0.00000 -0.00002 -0.00002 1.82142 R5 1.82139 -0.00001 0.00000 -0.00001 -0.00001 1.82138 R6 3.89708 -0.00061 -0.00002 -0.00053 -0.00054 3.89654 A1 1.83545 0.00000 0.00000 -0.00010 -0.00010 1.83535 A2 1.84120 -0.00001 0.00000 0.00002 0.00002 1.84122 A3 1.93817 0.00004 0.00000 0.00254 0.00254 1.94071 A4 1.95301 -0.00004 -0.00000 0.00012 0.00012 1.95312 A5 3.23498 0.00005 0.00000 -0.00458 -0.00458 3.23039 A6 3.13063 0.00000 0.00000 0.00183 0.00183 3.13246 D1 2.12758 0.00001 -0.00000 -0.00191 -0.00192 2.12566 D2 -2.12285 -0.00001 -0.00000 0.00071 0.00071 -2.12214 D3 2.10961 0.00002 0.00000 0.00317 0.00317 2.11278 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004355 0.001800 NO RMS Displacement 0.002383 0.001200 NO Predicted change in Energy=-1.049309D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.014913 -0.037340 -0.170642 2 8 0 0.014218 0.027465 2.858524 3 1 0 0.921533 0.025562 3.183782 4 1 0 -0.377323 0.842402 3.192511 5 1 0 -0.505847 -0.814007 -0.456614 6 1 0 -0.039710 -0.064343 0.799315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.029999 0.000000 3 H 3.483253 0.963856 0.000000 4 H 3.495152 0.963833 1.534383 0.000000 5 H 0.962293 3.459578 3.999347 4.009529 0.000000 6 H 0.970650 2.061960 2.572501 2.581387 1.535134 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.5429936 5.9279084 5.9250974 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.7904786362 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= 78 RedAO= T EigKep= 1.62D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001055 0.000214 -0.001537 Rot= 1.000000 -0.000012 -0.000171 -0.000202 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927528236 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 0.000021316 0.000048958 0.001849896 2 8 0.000013097 -0.000046813 -0.001846044 3 1 -0.000012975 0.000001991 0.000023871 4 1 -0.000000711 0.000002041 -0.000018064 5 1 -0.000000470 -0.000000093 0.000000201 6 1 -0.000020258 -0.000006085 -0.000009860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849896 RMS 0.000616298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001232423 RMS 0.000389749 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.34D-07 DEPred=-1.05D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.73D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08111 R2 -0.01537 0.54782 R3 0.10780 -0.00427 0.22914 R4 -0.00339 -0.00565 -0.00421 0.55400 R5 -0.00391 -0.00762 -0.00404 0.00852 0.55611 R6 -0.05036 -0.00081 -0.08806 -0.00299 -0.00282 A1 0.01492 0.01812 0.01938 0.00408 0.00452 A2 -0.00723 -0.00326 0.00033 0.00015 0.00056 A3 0.00191 -0.00060 -0.00103 -0.00377 -0.00552 A4 0.00008 0.00090 0.00231 0.00122 0.00351 A5 0.00625 -0.00125 0.00910 0.00065 0.00073 A6 0.00003 -0.00026 -0.00033 -0.00014 0.00018 D1 0.00095 0.00197 0.00145 -0.00422 -0.00502 D2 -0.00092 -0.00245 -0.00142 0.00445 0.00533 D3 0.00037 0.00106 0.00156 0.00136 0.00053 R6 A1 A2 A3 A4 R6 0.06858 A1 -0.00488 0.15443 A2 -0.00016 -0.00053 0.15584 A3 0.00233 -0.00418 -0.00571 0.04513 A4 -0.00201 0.00032 -0.00434 -0.01158 0.02613 A5 -0.00475 -0.00440 -0.00094 0.01322 -0.00748 A6 0.00050 0.00010 0.00032 0.00029 0.00159 D1 -0.00079 -0.00238 -0.00333 0.00223 -0.00152 D2 0.00085 0.00305 0.00336 -0.00169 0.00041 D3 0.00019 0.00043 -0.00224 -0.01265 -0.00717 A5 A6 D1 D2 D3 A5 0.01756 A6 0.00116 0.00340 D1 -0.00025 -0.00041 0.00234 D2 0.00015 -0.00027 -0.00117 0.00200 D3 0.00351 -0.00063 -0.00043 0.00081 0.01573 ITU= 0 1 0 Eigenvalues --- 0.00089 0.00246 0.00339 0.01281 0.04734 Eigenvalues --- 0.11188 0.15066 0.24153 0.54416 0.54670 Eigenvalues --- 0.568281000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.20347302D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33951 -0.33951 Iteration 1 RMS(Cart)= 0.00083144 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.72587 -0.00123 -0.00000 0.00000 0.00000 5.72587 R2 1.81847 0.00000 0.00000 0.00000 0.00000 1.81847 R3 1.83426 -0.00062 0.00000 -0.00002 -0.00001 1.83425 R4 1.82142 -0.00000 -0.00001 0.00000 -0.00000 1.82142 R5 1.82138 -0.00000 -0.00000 0.00001 0.00000 1.82138 R6 3.89654 -0.00061 -0.00018 0.00010 -0.00008 3.89646 A1 1.83535 -0.00000 -0.00003 0.00003 -0.00000 1.83535 A2 1.84122 -0.00000 0.00001 0.00000 0.00001 1.84123 A3 1.94071 0.00003 0.00086 0.00055 0.00142 1.94213 A4 1.95312 -0.00004 0.00004 -0.00073 -0.00069 1.95243 A5 3.23039 0.00008 -0.00156 0.00076 -0.00079 3.22960 A6 3.13246 0.00000 0.00062 0.00072 0.00134 3.13380 D1 2.12566 0.00001 -0.00065 -0.00021 -0.00086 2.12480 D2 -2.12214 -0.00001 0.00024 -0.00046 -0.00022 -2.12236 D3 2.11278 0.00002 0.00108 0.00026 0.00134 2.11412 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002028 0.001800 NO RMS Displacement 0.000831 0.001200 YES Predicted change in Energy=-3.896871D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.015478 -0.037072 -0.170882 2 8 0 0.014613 0.027376 2.858282 3 1 0 0.921454 0.025424 3.184856 4 1 0 -0.377418 0.842268 3.191809 5 1 0 -0.505968 -0.814230 -0.456286 6 1 0 -0.039244 -0.064027 0.799097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.029999 0.000000 3 H 3.484641 0.963854 0.000000 4 H 3.494557 0.963835 1.534389 0.000000 5 H 0.962294 3.459143 4.000058 4.008629 0.000000 6 H 0.970645 2.061916 2.573477 2.580853 1.535129 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.5658416 5.9278156 5.9250251 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.7903840351 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= 78 RedAO= T EigKep= 1.62D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000758 0.000377 -0.000318 Rot= 1.000000 -0.000048 -0.000120 -0.000171 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927528305 A.U. after 6 cycles NFock= 6 Conv=0.60D-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 0.000023805 0.000051920 0.001844406 2 8 0.000008463 -0.000042474 -0.001843510 3 1 -0.000012308 0.000002058 0.000019264 4 1 0.000000467 0.000000420 -0.000015316 5 1 -0.000000095 0.000000687 0.000002132 6 1 -0.000020333 -0.000012611 -0.000006976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844406 RMS 0.000614948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001231106 RMS 0.000389278 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.93D-08 DEPred=-3.90D-08 R= 1.78D+00 Trust test= 1.78D+00 RLast= 2.74D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08127 R2 -0.01550 0.54794 R3 0.10806 -0.00444 0.22922 R4 -0.00339 -0.00558 -0.00447 0.55378 R5 -0.00390 -0.00756 -0.00431 0.00828 0.55584 R6 -0.05039 -0.00082 -0.08777 -0.00276 -0.00257 A1 0.01463 0.01838 0.01891 0.00418 0.00460 A2 -0.00714 -0.00332 0.00024 -0.00006 0.00033 A3 0.00136 -0.00048 0.00079 -0.00136 -0.00292 A4 0.00073 0.00059 0.00116 -0.00081 0.00134 A5 0.00698 -0.00197 0.01113 0.00113 0.00131 A6 0.00007 -0.00032 -0.00011 -0.00003 0.00031 D1 0.00091 0.00197 0.00146 -0.00413 -0.00493 D2 -0.00086 -0.00246 -0.00141 0.00436 0.00523 D3 0.00014 0.00123 0.00148 0.00168 0.00086 R6 A1 A2 A3 A4 R6 0.06826 A1 -0.00483 0.15503 A2 0.00004 -0.00071 0.15575 A3 -0.00003 -0.00338 -0.00418 0.02434 A4 -0.00011 -0.00079 -0.00545 0.00470 0.01375 A5 -0.00567 -0.00586 0.00005 0.00451 0.00073 A6 0.00035 -0.00001 0.00045 -0.00109 0.00280 D1 -0.00084 -0.00236 -0.00327 0.00149 -0.00094 D2 0.00091 0.00301 0.00331 -0.00098 -0.00013 D3 -0.00004 0.00086 -0.00218 -0.01447 -0.00603 A5 A6 D1 D2 D3 A5 0.01909 A6 0.00105 0.00335 D1 -0.00056 -0.00045 0.00231 D2 0.00051 -0.00022 -0.00114 0.00198 D3 0.00171 -0.00085 -0.00050 0.00086 0.01578 ITU= 0 0 1 0 Eigenvalues --- 0.00089 0.00178 0.00368 0.01304 0.01915 Eigenvalues --- 0.11142 0.15144 0.24123 0.54423 0.54671 Eigenvalues --- 0.567761000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.85125116D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 Iteration 1 RMS(Cart)= 0.00289751 RMS(Int)= 0.00000799 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.72587 -0.00123 0.00000 0.00000 0.00000 5.72587 R2 1.81847 -0.00000 0.00000 -0.00000 0.00000 1.81847 R3 1.83425 -0.00061 -0.00002 -0.00001 -0.00002 1.83423 R4 1.82142 -0.00000 -0.00001 -0.00001 -0.00002 1.82140 R5 1.82138 -0.00001 0.00001 -0.00000 0.00001 1.82139 R6 3.89646 -0.00061 -0.00017 0.00011 -0.00005 3.89640 A1 1.83535 -0.00000 -0.00000 0.00002 0.00001 1.83536 A2 1.84123 -0.00000 0.00002 -0.00002 0.00000 1.84123 A3 1.94213 0.00003 0.00283 0.00190 0.00474 1.94686 A4 1.95243 -0.00003 -0.00138 -0.00205 -0.00344 1.94900 A5 3.22960 0.00009 -0.00159 0.00105 -0.00054 3.22905 A6 3.13380 0.00000 0.00269 0.00332 0.00601 3.13981 D1 2.12480 0.00001 -0.00172 -0.00034 -0.00206 2.12274 D2 -2.12236 -0.00001 -0.00044 -0.00066 -0.00110 -2.12346 D3 2.11412 0.00002 0.00268 0.00114 0.00382 2.11794 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007311 0.001800 NO RMS Displacement 0.002897 0.001200 NO Predicted change in Energy=-1.369507D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.017544 -0.035890 -0.171172 2 8 0 0.016061 0.026792 2.857993 3 1 0 0.921383 0.025426 3.188725 4 1 0 -0.377630 0.842070 3.188621 5 1 0 -0.506276 -0.814322 -0.456121 6 1 0 -0.038037 -0.064339 0.798830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.029999 0.000000 3 H 3.489162 0.963843 0.000000 4 H 3.491229 0.963839 1.534387 0.000000 5 H 0.962294 3.458852 4.003534 4.005536 0.000000 6 H 0.970635 2.061888 2.576847 2.578372 1.535129 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.6220673 5.9275763 5.9248123 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.7900840581 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= 78 RedAO= T EigKep= 1.62D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002786 0.001620 -0.000379 Rot= 1.000000 -0.000230 -0.000444 -0.000666 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927528473 A.U. after 7 cycles NFock= 7 Conv=0.62D-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 0.000028701 0.000051829 0.001834452 2 8 -0.000011475 -0.000033782 -0.001838668 3 1 -0.000005050 0.000001122 0.000003663 4 1 0.000001576 -0.000001501 -0.000004145 5 1 0.000000207 0.000001192 0.000004344 6 1 -0.000013959 -0.000018859 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.001838668 RMS 0.000612433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228417 RMS 0.000388282 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.68D-07 DEPred=-1.37D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 9.52D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08117 R2 -0.01545 0.54794 R3 0.10792 -0.00437 0.22902 R4 -0.00331 -0.00559 -0.00437 0.55374 R5 -0.00382 -0.00756 -0.00420 0.00823 0.55579 R6 -0.05037 -0.00084 -0.08773 -0.00277 -0.00259 A1 0.01468 0.01840 0.01901 0.00416 0.00458 A2 -0.00711 -0.00334 0.00027 -0.00009 0.00030 A3 0.00090 -0.00023 0.00037 -0.00096 -0.00252 A4 0.00107 0.00035 0.00140 -0.00117 0.00097 A5 0.00663 -0.00185 0.01074 0.00140 0.00159 A6 0.00002 -0.00031 -0.00017 -0.00000 0.00033 D1 0.00086 0.00200 0.00141 -0.00410 -0.00490 D2 -0.00081 -0.00250 -0.00136 0.00434 0.00521 D3 0.00007 0.00132 0.00147 0.00176 0.00094 R6 A1 A2 A3 A4 R6 0.06824 A1 -0.00485 0.15513 A2 0.00005 -0.00079 0.15576 A3 -0.00020 -0.00267 -0.00416 0.02252 A4 0.00011 -0.00155 -0.00541 0.00579 0.01339 A5 -0.00575 -0.00570 0.00024 0.00176 0.00313 A6 0.00036 0.00001 0.00047 -0.00137 0.00305 D1 -0.00086 -0.00227 -0.00329 0.00144 -0.00097 D2 0.00092 0.00291 0.00333 -0.00098 -0.00004 D3 -0.00012 0.00115 -0.00225 -0.01431 -0.00643 A5 A6 D1 D2 D3 A5 0.01721 A6 0.00085 0.00333 D1 -0.00082 -0.00048 0.00232 D2 0.00080 -0.00019 -0.00116 0.00200 D3 0.00108 -0.00091 -0.00044 0.00078 0.01607 ITU= 0 0 0 1 0 Eigenvalues --- 0.00090 0.00171 0.00376 0.01110 0.01767 Eigenvalues --- 0.11145 0.15145 0.24107 0.54420 0.54671 Eigenvalues --- 0.567691000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.72569059D-08. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.19306 -0.19306 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00105731 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.72587 -0.00123 0.00000 0.00000 0.00000 5.72587 R2 1.81847 -0.00000 0.00000 -0.00000 -0.00000 1.81847 R3 1.83423 -0.00061 -0.00000 0.00000 0.00000 1.83424 R4 1.82140 -0.00000 -0.00000 -0.00000 -0.00001 1.82139 R5 1.82139 -0.00000 0.00000 0.00000 0.00000 1.82139 R6 3.89640 -0.00061 -0.00001 0.00018 0.00017 3.89657 A1 1.83536 -0.00001 0.00000 0.00003 0.00003 1.83539 A2 1.84123 0.00000 0.00000 -0.00002 -0.00002 1.84121 A3 1.94686 0.00001 0.00091 -0.00014 0.00077 1.94764 A4 1.94900 -0.00001 -0.00066 -0.00076 -0.00142 1.94757 A5 3.22905 0.00009 -0.00011 0.00168 0.00158 3.23063 A6 3.13981 0.00000 0.00116 0.00035 0.00151 3.14131 D1 2.12274 0.00001 -0.00040 0.00057 0.00017 2.12291 D2 -2.12346 -0.00001 -0.00021 -0.00037 -0.00058 -2.12405 D3 2.11794 0.00001 0.00074 -0.00062 0.00012 2.11806 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002082 0.001800 NO RMS Displacement 0.001058 0.001200 YES Predicted change in Energy=-2.546331D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.017967 -0.035505 -0.170819 2 8 0 0.016375 0.026493 2.858352 3 1 0 0.921537 0.025739 3.189514 4 1 0 -0.377538 0.842256 3.187519 5 1 0 -0.506157 -0.813884 -0.456837 6 1 0 -0.038292 -0.065361 0.799146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.029999 0.000000 3 H 3.489736 0.963840 0.000000 4 H 3.489726 0.963840 1.534373 0.000000 5 H 0.962294 3.459733 4.004891 4.005081 0.000000 6 H 0.970637 2.061978 2.577486 2.577437 1.535147 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.6147066 5.9275638 5.9248081 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.7900018627 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= 78 RedAO= T EigKep= 1.62D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000583 0.000504 0.000472 Rot= 1.000000 -0.000084 -0.000095 -0.000167 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927528509 A.U. after 6 cycles NFock= 6 Conv=0.52D-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 0.000024785 0.000044901 0.001837232 2 8 -0.000019324 -0.000034185 -0.001839331 3 1 -0.000001959 0.000000321 -0.000000542 4 1 0.000001180 -0.000001250 -0.000000726 5 1 0.000000093 0.000000688 0.000002764 6 1 -0.000004775 -0.000010475 0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001839331 RMS 0.000612956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001229064 RMS 0.000388428 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.64D-08 DEPred=-2.55D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 2.79D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08105 R2 -0.01536 0.54788 R3 0.10782 -0.00428 0.22895 R4 -0.00318 -0.00566 -0.00423 0.55362 R5 -0.00369 -0.00764 -0.00405 0.00812 0.55568 R6 -0.05044 -0.00080 -0.08782 -0.00274 -0.00256 A1 0.01497 0.01821 0.01930 0.00391 0.00433 A2 -0.00711 -0.00333 0.00026 -0.00011 0.00029 A3 0.00054 -0.00003 0.00004 -0.00065 -0.00221 A4 0.00124 0.00027 0.00150 -0.00135 0.00079 A5 0.00570 -0.00120 0.00987 0.00225 0.00244 A6 -0.00004 -0.00027 -0.00024 0.00005 0.00039 D1 0.00084 0.00201 0.00141 -0.00409 -0.00489 D2 -0.00081 -0.00249 -0.00138 0.00434 0.00521 D3 0.00014 0.00125 0.00160 0.00171 0.00088 R6 A1 A2 A3 A4 R6 0.06823 A1 -0.00474 0.15454 A2 0.00004 -0.00079 0.15575 A3 -0.00027 -0.00193 -0.00420 0.02220 A4 0.00009 -0.00193 -0.00536 0.00546 0.01420 A5 -0.00613 -0.00366 0.00016 -0.00015 0.00351 A6 0.00033 0.00013 0.00048 -0.00162 0.00325 D1 -0.00085 -0.00221 -0.00332 0.00160 -0.00125 D2 0.00091 0.00288 0.00336 -0.00118 0.00026 D3 -0.00006 0.00104 -0.00229 -0.01367 -0.00718 A5 A6 D1 D2 D3 A5 0.01087 A6 0.00033 0.00332 D1 -0.00079 -0.00053 0.00240 D2 0.00065 -0.00015 -0.00124 0.00208 D3 0.00203 -0.00096 -0.00023 0.00058 0.01647 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00090 0.00180 0.00311 0.00934 0.01531 Eigenvalues --- 0.11144 0.15062 0.24114 0.54402 0.54668 Eigenvalues --- 0.567581000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.00481807D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.01037 -1.22029 0.20991 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00081580 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.72587 -0.00123 0.00000 0.00000 0.00000 5.72587 R2 1.81847 -0.00000 -0.00000 0.00000 -0.00000 1.81847 R3 1.83424 -0.00061 0.00001 -0.00000 0.00001 1.83425 R4 1.82139 -0.00000 -0.00000 -0.00000 -0.00000 1.82139 R5 1.82139 -0.00000 0.00000 -0.00000 -0.00000 1.82139 R6 3.89657 -0.00061 0.00018 -0.00001 0.00018 3.89675 A1 1.83539 -0.00000 0.00003 -0.00001 0.00002 1.83541 A2 1.84121 0.00000 -0.00002 -0.00000 -0.00002 1.84119 A3 1.94764 -0.00000 -0.00021 -0.00015 -0.00037 1.94727 A4 1.94757 0.00000 -0.00072 0.00009 -0.00063 1.94694 A5 3.23063 0.00008 0.00171 -0.00008 0.00163 3.23227 A6 3.14131 0.00000 0.00026 0.00028 0.00054 3.14186 D1 2.12291 0.00000 0.00061 0.00015 0.00076 2.12367 D2 -2.12405 -0.00000 -0.00036 0.00013 -0.00023 -2.12428 D3 2.11806 0.00000 -0.00068 -0.00014 -0.00082 2.11725 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001862 0.001800 NO RMS Displacement 0.000816 0.001200 YES Predicted change in Energy=-6.700886D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.017931 -0.035379 -0.170405 2 8 0 0.016353 0.026312 2.858773 3 1 0 0.921702 0.026080 3.189422 4 1 0 -0.377437 0.842466 3.187113 5 1 0 -0.506040 -0.813394 -0.457547 6 1 0 -0.038690 -0.066346 0.799520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.030000 0.000000 3 H 3.489287 0.963839 0.000000 4 H 3.488952 0.963839 1.534358 0.000000 5 H 0.962293 3.460633 4.005440 4.005242 0.000000 6 H 0.970641 2.062071 2.577310 2.577071 1.535160 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.5895915 5.9276151 5.9248817 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.7900272030 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= 78 RedAO= T EigKep= 1.62D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000034 0.000146 0.000552 Rot= 1.000000 -0.000034 0.000005 -0.000019 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927528517 A.U. after 6 cycles NFock= 6 Conv=0.68D-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 0.000020844 0.000036890 0.001842656 2 8 -0.000021108 -0.000037506 -0.001841689 3 1 -0.000000145 -0.000000397 -0.000000185 4 1 -0.000000109 0.000000090 -0.000000180 5 1 -0.000000009 0.000000120 0.000000012 6 1 0.000000528 0.000000804 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842656 RMS 0.000614223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001230211 RMS 0.000388768 Search for a local minimum. Step number 7 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.00D-09 DEPred=-6.70D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.19D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08102 R2 -0.01534 0.54786 R3 0.10782 -0.00427 0.22900 R4 -0.00313 -0.00568 -0.00415 0.55363 R5 -0.00364 -0.00765 -0.00397 0.00813 0.55570 R6 -0.05046 -0.00079 -0.08783 -0.00275 -0.00258 A1 0.01507 0.01815 0.01936 0.00384 0.00427 A2 -0.00713 -0.00330 0.00027 -0.00006 0.00034 A3 0.00058 -0.00006 0.00001 -0.00073 -0.00229 A4 0.00112 0.00039 0.00145 -0.00126 0.00088 A5 0.00553 -0.00107 0.00990 0.00248 0.00266 A6 -0.00008 -0.00024 -0.00029 0.00005 0.00039 D1 0.00087 0.00198 0.00146 -0.00408 -0.00488 D2 -0.00085 -0.00246 -0.00143 0.00434 0.00520 D3 0.00028 0.00114 0.00174 0.00166 0.00085 R6 A1 A2 A3 A4 R6 0.06822 A1 -0.00471 0.15430 A2 0.00001 -0.00067 0.15575 A3 -0.00023 -0.00209 -0.00422 0.02214 A4 -0.00000 -0.00149 -0.00543 0.00574 0.01349 A5 -0.00624 -0.00316 -0.00008 0.00002 0.00262 A6 0.00032 0.00022 0.00044 -0.00153 0.00310 D1 -0.00084 -0.00231 -0.00330 0.00149 -0.00108 D2 0.00089 0.00300 0.00334 -0.00106 0.00007 D3 0.00000 0.00064 -0.00220 -0.01394 -0.00665 A5 A6 D1 D2 D3 A5 0.01012 A6 0.00008 0.00330 D1 -0.00053 -0.00051 0.00239 D2 0.00034 -0.00018 -0.00122 0.00206 D3 0.00302 -0.00086 -0.00029 0.00066 0.01616 ITU= 0 0 0 0 0 1 0 Eigenvalues --- 0.00090 0.00171 0.00276 0.00959 0.01378 Eigenvalues --- 0.11140 0.15036 0.24122 0.54399 0.54667 Eigenvalues --- 0.567621000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.29084591D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 0.96448 -0.01016 0.04568 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00007580 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 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 5.72587 -0.00123 -0.00000 0.00000 0.00000 5.72587 R2 1.81847 -0.00000 0.00000 -0.00000 -0.00000 1.81847 R3 1.83425 -0.00061 -0.00000 -0.00000 -0.00000 1.83424 R4 1.82139 -0.00000 0.00000 -0.00000 0.00000 1.82139 R5 1.82139 -0.00000 -0.00000 -0.00000 -0.00000 1.82139 R6 3.89675 -0.00061 -0.00001 -0.00000 -0.00001 3.89674 A1 1.83541 -0.00000 -0.00000 -0.00000 -0.00000 1.83540 A2 1.84119 0.00000 0.00000 0.00000 0.00000 1.84119 A3 1.94727 -0.00000 -0.00002 0.00001 -0.00002 1.94726 A4 1.94694 0.00000 0.00009 -0.00002 0.00007 1.94701 A5 3.23227 0.00007 -0.00013 -0.00002 -0.00015 3.23212 A6 3.14186 -0.00000 -0.00009 0.00000 -0.00009 3.14177 D1 2.12367 0.00000 -0.00003 0.00003 -0.00000 2.12366 D2 -2.12428 -0.00000 0.00003 0.00003 0.00006 -2.12421 D3 2.11725 0.00000 0.00002 -0.00000 0.00002 2.11727 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-3.273483D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.03 -DE/DX = -0.0012 ! ! R2 R(1,5) 0.9623 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9706 -DE/DX = -0.0006 ! ! R4 R(2,3) 0.9638 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9638 -DE/DX = 0.0 ! ! R6 R(2,6) 2.0621 -DE/DX = -0.0006 ! ! A1 A(5,1,6) 105.161 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.4923 -DE/DX = 0.0 ! ! A3 A(3,2,6) 111.5706 -DE/DX = 0.0 ! ! A4 A(4,2,6) 111.5515 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 185.1952 -DE/DX = 0.0001 ! ! A6 L(1,6,2,5,-2) 180.0152 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 121.6772 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -121.7121 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 121.3093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01027152 RMS(Int)= 0.00844006 Iteration 2 RMS(Cart)= 0.00001224 RMS(Int)= 0.00844006 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00844006 Iteration 1 RMS(Cart)= 0.00341712 RMS(Int)= 0.00280600 Iteration 2 RMS(Cart)= 0.00113633 RMS(Int)= 0.00310178 Iteration 3 RMS(Cart)= 0.00037782 RMS(Int)= 0.00331303 Iteration 4 RMS(Cart)= 0.00012562 RMS(Int)= 0.00339297 Iteration 5 RMS(Cart)= 0.00004177 RMS(Int)= 0.00342052 Iteration 6 RMS(Cart)= 0.00001389 RMS(Int)= 0.00342978 Iteration 7 RMS(Cart)= 0.00000462 RMS(Int)= 0.00343287 Iteration 8 RMS(Cart)= 0.00000153 RMS(Int)= 0.00343390 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.00343424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.019675 -0.038242 -0.188343 2 8 0 0.017613 0.028352 2.870705 3 1 0 0.923099 0.028409 3.200977 4 1 0 -0.375972 0.844745 3.198698 5 1 0 -0.508420 -0.817212 -0.471790 6 1 0 -0.038687 -0.066314 0.796629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.060000 0.000000 3 H 3.518630 0.963839 0.000000 4 H 3.518332 0.963839 1.534274 0.000000 5 H 0.962294 3.487687 4.031568 4.031393 0.000000 6 H 0.985555 2.076998 2.591311 2.591086 1.547057 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.4758489 5.8168383 5.8143055 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.5633843199 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= 78 RedAO= T EigKep= 1.66D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001872 -0.003050 -0.003979 Rot= 1.000000 0.000470 -0.000291 0.000006 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927220020 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 0.000132089 0.000244920 0.015327681 2 8 -0.000026113 -0.000045931 -0.002183309 3 1 0.000013494 -0.000013263 -0.000016040 4 1 -0.000017538 0.000006843 -0.000015907 5 1 -0.000136837 -0.000217050 0.000378421 6 1 0.000034905 0.000024481 -0.013490845 ------------------------------------------------------------------- Cartesian Forces: Max 0.015327681 RMS 0.004841945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009751341 RMS 0.003112679 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 0.08102 R2 -0.01534 0.54786 R3 0.10782 -0.00427 0.22900 R4 -0.00313 -0.00568 -0.00415 0.55363 R5 -0.00364 -0.00765 -0.00397 0.00813 0.55570 R6 -0.05046 -0.00079 -0.08783 -0.00275 -0.00258 A1 0.01507 0.01815 0.01936 0.00384 0.00427 A2 -0.00713 -0.00330 0.00027 -0.00006 0.00034 A3 0.00058 -0.00006 0.00001 -0.00073 -0.00229 A4 0.00112 0.00039 0.00145 -0.00126 0.00088 A5 0.00553 -0.00107 0.00990 0.00248 0.00266 A6 -0.00008 -0.00024 -0.00029 0.00005 0.00039 D1 0.00087 0.00198 0.00146 -0.00408 -0.00488 D2 -0.00085 -0.00246 -0.00143 0.00434 0.00520 D3 0.00028 0.00114 0.00174 0.00166 0.00085 R6 A1 A2 A3 A4 R6 0.06822 A1 -0.00471 0.15430 A2 0.00001 -0.00067 0.15575 A3 -0.00023 -0.00209 -0.00422 0.02214 A4 -0.00000 -0.00149 -0.00543 0.00574 0.01349 A5 -0.00624 -0.00316 -0.00008 0.00002 0.00262 A6 0.00032 0.00022 0.00044 -0.00153 0.00310 D1 -0.00084 -0.00231 -0.00330 0.00149 -0.00108 D2 0.00089 0.00300 0.00334 -0.00106 0.00007 D3 0.00000 0.00064 -0.00220 -0.01394 -0.00665 A5 A6 D1 D2 D3 A5 0.01012 A6 0.00008 0.00330 D1 -0.00053 -0.00051 0.00239 D2 0.00034 -0.00018 -0.00122 0.00206 D3 0.00302 -0.00086 -0.00029 0.00066 0.01616 ITU= 0 Eigenvalues --- 0.00090 0.00171 0.00276 0.00959 0.01378 Eigenvalues --- 0.11143 0.15036 0.24119 0.54399 0.54667 Eigenvalues --- 0.567621000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.84422870D-04 EMin= 8.95417670D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00751565 RMS(Int)= 0.00001043 Iteration 2 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.78256 -0.00595 0.00000 0.00000 0.00000 5.78256 R2 1.81847 0.00013 0.00000 0.00008 0.00008 1.81855 R3 1.86243 -0.00975 0.00000 -0.02847 -0.02846 1.83397 R4 1.82139 0.00001 0.00000 -0.00005 -0.00005 1.82134 R5 1.82139 0.00001 0.00000 -0.00006 -0.00006 1.82133 R6 3.92496 0.00374 0.00000 0.02815 0.02816 3.95312 A1 1.83540 -0.00080 0.00000 -0.00078 -0.00078 1.83462 A2 1.84104 -0.00002 0.00000 -0.00007 -0.00007 1.84098 A3 1.94728 -0.00001 0.00000 -0.00085 -0.00085 1.94643 A4 1.94696 -0.00003 0.00000 0.00273 0.00273 1.94969 A5 3.22902 -0.00040 0.00000 -0.00251 -0.00251 3.22651 A6 3.14177 -0.00000 0.00000 -0.00742 -0.00742 3.13435 D1 2.12350 -0.00005 0.00000 -0.00187 -0.00186 2.12163 D2 -2.12404 0.00005 0.00000 0.00001 0.00001 -2.12404 D3 2.11717 -0.00004 0.00000 0.00047 0.00047 2.11764 Item Value Threshold Converged? Maximum Force 0.006790 0.000450 NO RMS Force 0.002566 0.000300 NO Maximum Displacement 0.025122 0.001800 NO RMS Displacement 0.007515 0.001200 NO Predicted change in Energy=-1.925219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.018782 -0.039159 -0.186626 2 8 0 0.017109 0.029220 2.872399 3 1 0 0.922822 0.027496 3.201965 4 1 0 -0.375661 0.844608 3.203761 5 1 0 -0.507959 -0.818678 -0.467959 6 1 0 -0.039571 -0.063750 0.783335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.060000 0.000000 3 H 3.517615 0.963812 0.000000 4 H 3.521807 0.963808 1.534188 0.000000 5 H 0.962337 3.486061 4.028833 4.033057 0.000000 6 H 0.970495 2.091900 2.604669 2.607016 1.534614 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.5486960 5.8154744 5.8129072 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.6158468222 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= 78 RedAO= T EigKep= 1.64D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001243 -0.001166 0.002254 Rot= 1.000000 0.000213 0.000184 0.000361 Ang= 0.05 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.927415471 A.U. after 9 cycles NFock= 9 Conv=0.88D-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 0.000005805 0.000047061 0.002127588 2 8 -0.000034231 -0.000045276 -0.002132549 3 1 -0.000001099 -0.000000489 -0.000000831 4 1 0.000001184 -0.000001076 -0.000001554 5 1 0.000000682 0.000002556 -0.000000428 6 1 0.000027658 -0.000002777 0.000007774 ------------------------------------------------------------------- Cartesian Forces: Max 0.002132549 RMS 0.000710270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001422549 RMS 0.000449621 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= -1.95D-04 DEPred=-1.93D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 4.7036D-01 1.2284D-01 Trust test= 1.02D+00 RLast= 4.09D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08133 R2 -0.01537 0.54786 R3 0.10823 -0.00433 0.22943 R4 -0.00315 -0.00568 -0.00418 0.55363 R5 -0.00366 -0.00765 -0.00402 0.00813 0.55570 R6 -0.05066 -0.00076 -0.08805 -0.00274 -0.00255 A1 0.01512 0.01814 0.01942 0.00384 0.00427 A2 -0.00720 -0.00330 0.00012 -0.00005 0.00034 A3 0.00060 -0.00007 0.00006 -0.00073 -0.00229 A4 0.00107 0.00039 0.00135 -0.00126 0.00088 A5 0.00538 -0.00107 0.00957 0.00248 0.00266 A6 0.00013 -0.00025 0.00013 0.00005 0.00039 D1 0.00077 0.00198 0.00126 -0.00408 -0.00488 D2 -0.00076 -0.00246 -0.00124 0.00434 0.00520 D3 0.00019 0.00114 0.00157 0.00166 0.00085 R6 A1 A2 A3 A4 R6 0.06833 A1 -0.00474 0.15430 A2 0.00008 -0.00068 0.15575 A3 -0.00026 -0.00208 -0.00422 0.02214 A4 0.00005 -0.00150 -0.00543 0.00574 0.01349 A5 -0.00607 -0.00319 -0.00009 0.00003 0.00261 A6 0.00011 0.00026 0.00044 -0.00153 0.00310 D1 -0.00074 -0.00232 -0.00330 0.00149 -0.00108 D2 0.00080 0.00302 0.00334 -0.00106 0.00007 D3 0.00009 0.00063 -0.00221 -0.01394 -0.00665 A5 A6 D1 D2 D3 A5 0.01009 A6 0.00011 0.00330 D1 -0.00055 -0.00051 0.00238 D2 0.00035 -0.00018 -0.00122 0.00206 D3 0.00301 -0.00086 -0.00030 0.00066 0.01615 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00171 0.00276 0.00959 0.01378 Eigenvalues --- 0.11146 0.15036 0.24158 0.54399 0.54667 Eigenvalues --- 0.567621000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.67047198D-07 EMin= 8.95288031D-04 Quartic linear search produced a step of -0.00075. Iteration 1 RMS(Cart)= 0.00239996 RMS(Int)= 0.00000747 Iteration 2 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.78256 -0.00142 -0.00000 0.00000 0.00000 5.78256 R2 1.81855 -0.00000 -0.00000 -0.00000 -0.00000 1.81855 R3 1.83397 -0.00070 0.00002 -0.00002 0.00001 1.83398 R4 1.82134 -0.00000 0.00000 -0.00001 -0.00001 1.82133 R5 1.82133 -0.00000 0.00000 -0.00000 -0.00000 1.82133 R6 3.95312 -0.00071 -0.00002 -0.00021 -0.00022 3.95290 A1 1.83462 0.00000 0.00000 -0.00006 -0.00006 1.83456 A2 1.84098 0.00000 0.00000 0.00001 0.00001 1.84099 A3 1.94643 -0.00000 0.00000 0.00245 0.00245 1.94888 A4 1.94969 -0.00000 -0.00000 -0.00156 -0.00156 1.94813 A5 3.22651 0.00006 0.00000 -0.00187 -0.00187 3.22464 A6 3.13435 0.00001 0.00001 0.00840 0.00841 3.14276 D1 2.12163 0.00000 0.00000 -0.00003 -0.00002 2.12161 D2 -2.12404 -0.00000 -0.00000 0.00094 0.00094 -2.12309 D3 2.11764 0.00000 -0.00000 0.00210 0.00210 2.11974 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004904 0.001800 NO RMS Displacement 0.002401 0.001200 NO Predicted change in Energy=-7.295152D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.020189 -0.038424 -0.187072 2 8 0 0.017992 0.028814 2.871950 3 1 0 0.922630 0.027746 3.204444 4 1 0 -0.376329 0.844105 3.201700 5 1 0 -0.509170 -0.818538 -0.467095 6 1 0 -0.036976 -0.063965 0.782948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.060000 0.000000 3 H 3.520749 0.963807 0.000000 4 H 3.519868 0.963807 1.534192 0.000000 5 H 0.962337 3.484986 4.030688 4.030147 0.000000 6 H 0.970502 2.091783 2.606319 2.605784 1.534586 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.5628244 5.8154751 5.8128951 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.6159276710 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= 78 RedAO= T EigKep= 1.64D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001887 0.001004 -0.000590 Rot= 1.000000 -0.000148 -0.000288 -0.000433 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927415544 A.U. after 6 cycles NFock= 6 Conv=0.91D-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 0.000028066 0.000043327 0.002134673 2 8 -0.000025198 -0.000048367 -0.002133081 3 1 0.000000307 -0.000000149 0.000000032 4 1 -0.000000881 0.000000906 -0.000000315 5 1 0.000000581 0.000001542 -0.000000803 6 1 -0.000002876 0.000002741 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.002134673 RMS 0.000711513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001424535 RMS 0.000450224 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.32D-08 DEPred=-7.30D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.38D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08133 R2 -0.01537 0.54784 R3 0.10823 -0.00432 0.22943 R4 -0.00315 -0.00569 -0.00418 0.55364 R5 -0.00366 -0.00766 -0.00402 0.00815 0.55573 R6 -0.05066 -0.00077 -0.08805 -0.00273 -0.00254 A1 0.01512 0.01817 0.01941 0.00386 0.00430 A2 -0.00721 -0.00325 0.00010 -0.00003 0.00039 A3 0.00060 -0.00004 0.00005 -0.00071 -0.00226 A4 0.00107 0.00040 0.00135 -0.00125 0.00089 A5 0.00539 -0.00118 0.00959 0.00250 0.00271 A6 0.00011 -0.00012 0.00011 0.00001 0.00029 D1 0.00077 0.00200 0.00125 -0.00406 -0.00484 D2 -0.00076 -0.00248 -0.00124 0.00433 0.00519 D3 0.00019 0.00112 0.00157 0.00165 0.00084 R6 A1 A2 A3 A4 R6 0.06834 A1 -0.00472 0.15428 A2 0.00011 -0.00071 0.15570 A3 -0.00024 -0.00211 -0.00425 0.02211 A4 0.00006 -0.00150 -0.00543 0.00574 0.01349 A5 -0.00605 -0.00300 0.00022 0.00021 0.00268 A6 0.00007 0.00003 0.00006 -0.00176 0.00301 D1 -0.00072 -0.00233 -0.00330 0.00148 -0.00107 D2 0.00079 0.00304 0.00337 -0.00104 0.00008 D3 0.00008 0.00065 -0.00216 -0.01391 -0.00664 A5 A6 D1 D2 D3 A5 0.00988 A6 0.00022 0.00337 D1 -0.00037 -0.00074 0.00240 D2 0.00024 -0.00005 -0.00121 0.00204 D3 0.00292 -0.00075 -0.00028 0.00064 0.01613 ITU= 0 1 0 Eigenvalues --- 0.00088 0.00175 0.00276 0.00954 0.01374 Eigenvalues --- 0.11148 0.15033 0.24156 0.54397 0.54667 Eigenvalues --- 0.567651000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.22621739D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86789 0.13211 Iteration 1 RMS(Cart)= 0.00030380 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000016 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 5.78256 -0.00142 -0.00000 0.00000 0.00000 5.78256 R2 1.81855 -0.00000 0.00000 -0.00000 -0.00000 1.81855 R3 1.83398 -0.00071 -0.00000 0.00000 -0.00000 1.83398 R4 1.82133 0.00000 0.00000 0.00000 0.00000 1.82133 R5 1.82133 0.00000 0.00000 0.00000 0.00000 1.82133 R6 3.95290 -0.00071 0.00003 -0.00001 0.00002 3.95292 A1 1.83456 0.00000 0.00001 0.00001 0.00002 1.83458 A2 1.84099 0.00000 -0.00000 0.00000 -0.00000 1.84099 A3 1.94888 -0.00000 -0.00032 -0.00003 -0.00035 1.94852 A4 1.94813 0.00000 0.00021 -0.00002 0.00018 1.94832 A5 3.22464 0.00007 0.00025 -0.00008 0.00017 3.22481 A6 3.14276 -0.00000 -0.00111 -0.00003 -0.00114 3.14162 D1 2.12161 0.00000 0.00000 0.00030 0.00030 2.12191 D2 -2.12309 -0.00000 -0.00012 0.00028 0.00016 -2.12293 D3 2.11974 0.00000 -0.00028 -0.00005 -0.00033 2.11942 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000638 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-3.600225D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.06 -DE/DX = -0.0014 ! ! R2 R(1,5) 0.9623 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9705 -DE/DX = -0.0007 ! ! R4 R(2,3) 0.9638 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9638 -DE/DX = 0.0 ! ! R6 R(2,6) 2.0918 -DE/DX = -0.0007 ! ! A1 A(5,1,6) 105.1125 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.4811 -DE/DX = 0.0 ! ! A3 A(3,2,6) 111.6624 -DE/DX = 0.0 ! ! A4 A(4,2,6) 111.6198 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 184.7584 -DE/DX = 0.0001 ! ! A6 L(1,6,2,5,-2) 180.0671 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 121.5592 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -121.6443 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 121.4524 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01028541 RMS(Int)= 0.00844170 Iteration 2 RMS(Cart)= 0.00001157 RMS(Int)= 0.00844169 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00844169 Iteration 1 RMS(Cart)= 0.00342292 RMS(Int)= 0.00280756 Iteration 2 RMS(Cart)= 0.00113868 RMS(Int)= 0.00310356 Iteration 3 RMS(Cart)= 0.00037875 RMS(Int)= 0.00331504 Iteration 4 RMS(Cart)= 0.00012597 RMS(Int)= 0.00339511 Iteration 5 RMS(Cart)= 0.00004190 RMS(Int)= 0.00342271 Iteration 6 RMS(Cart)= 0.00001394 RMS(Int)= 0.00343199 Iteration 7 RMS(Cart)= 0.00000463 RMS(Int)= 0.00343509 Iteration 8 RMS(Cart)= 0.00000154 RMS(Int)= 0.00343613 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.00343647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.021709 -0.041430 -0.204880 2 8 0 0.019160 0.030888 2.884003 3 1 0 0.924094 0.030135 3.215695 4 1 0 -0.374797 0.846459 3.213499 5 1 0 -0.511439 -0.822247 -0.481607 6 1 0 -0.037350 -0.064067 0.780165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.090000 0.000000 3 H 3.549647 0.963808 0.000000 4 H 3.549413 0.963808 1.534115 0.000000 5 H 0.962336 3.512365 4.056766 4.056730 0.000000 6 H 0.985429 2.106738 2.620125 2.619932 1.546501 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.4497205 5.7077927 5.7054034 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.3922519844 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= 78 RedAO= T EigKep= 1.68D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001536 -0.003192 -0.003813 Rot= 1.000000 0.000483 -0.000245 0.000067 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927091002 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 0.000181846 0.000326144 0.015619886 2 8 -0.000030992 -0.000054293 -0.002431831 3 1 0.000012218 -0.000012179 -0.000014055 4 1 -0.000016171 0.000006133 -0.000013984 5 1 -0.000135707 -0.000215086 0.000379066 6 1 -0.000011194 -0.000050718 -0.013539082 ------------------------------------------------------------------- Cartesian Forces: Max 0.015619886 RMS 0.004907799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009861448 RMS 0.003153782 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 0.08133 R2 -0.01537 0.54784 R3 0.10823 -0.00432 0.22943 R4 -0.00315 -0.00569 -0.00418 0.55364 R5 -0.00366 -0.00766 -0.00402 0.00815 0.55573 R6 -0.05066 -0.00077 -0.08805 -0.00273 -0.00254 A1 0.01512 0.01817 0.01941 0.00386 0.00430 A2 -0.00721 -0.00325 0.00010 -0.00003 0.00039 A3 0.00060 -0.00004 0.00005 -0.00071 -0.00226 A4 0.00107 0.00040 0.00135 -0.00125 0.00089 A5 0.00539 -0.00118 0.00959 0.00250 0.00271 A6 0.00011 -0.00012 0.00011 0.00001 0.00029 D1 0.00077 0.00200 0.00125 -0.00406 -0.00484 D2 -0.00076 -0.00248 -0.00124 0.00433 0.00519 D3 0.00019 0.00112 0.00157 0.00165 0.00084 R6 A1 A2 A3 A4 R6 0.06834 A1 -0.00472 0.15428 A2 0.00011 -0.00071 0.15570 A3 -0.00024 -0.00211 -0.00425 0.02211 A4 0.00006 -0.00150 -0.00543 0.00574 0.01349 A5 -0.00605 -0.00300 0.00022 0.00021 0.00268 A6 0.00007 0.00003 0.00006 -0.00176 0.00301 D1 -0.00072 -0.00233 -0.00330 0.00148 -0.00107 D2 0.00079 0.00304 0.00337 -0.00104 0.00008 D3 0.00008 0.00065 -0.00216 -0.01391 -0.00664 A5 A6 D1 D2 D3 A5 0.00988 A6 0.00022 0.00337 D1 -0.00037 -0.00074 0.00240 D2 0.00024 -0.00005 -0.00121 0.00204 D3 0.00292 -0.00075 -0.00028 0.00064 0.01613 ITU= 0 Eigenvalues --- 0.00088 0.00175 0.00276 0.00954 0.01373 Eigenvalues --- 0.11150 0.15033 0.24154 0.54397 0.54667 Eigenvalues --- 0.567651000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.86164489D-04 EMin= 8.83035625D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00674972 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 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 5.83925 -0.00614 0.00000 0.00000 0.00000 5.83925 R2 1.81855 0.00013 0.00000 0.00008 0.00008 1.81863 R3 1.86219 -0.00986 0.00000 -0.02850 -0.02850 1.83369 R4 1.82133 0.00001 0.00000 -0.00006 -0.00006 1.82127 R5 1.82133 0.00001 0.00000 -0.00006 -0.00006 1.82127 R6 3.98116 0.00367 0.00000 0.02853 0.02853 4.00969 A1 1.83457 -0.00079 0.00000 -0.00068 -0.00068 1.83390 A2 1.84086 -0.00002 0.00000 -0.00012 -0.00012 1.84074 A3 1.94854 -0.00001 0.00000 0.00020 0.00020 1.94874 A4 1.94827 -0.00003 0.00000 0.00008 0.00008 1.94835 A5 3.22195 -0.00036 0.00000 0.00064 0.00064 3.22259 A6 3.14162 0.00000 0.00000 0.00034 0.00034 3.14196 D1 2.12176 -0.00005 0.00000 -0.00036 -0.00036 2.12140 D2 -2.12278 0.00005 0.00000 -0.00021 -0.00021 -2.12299 D3 2.11933 -0.00004 0.00000 0.00021 0.00021 2.11954 Item Value Threshold Converged? Maximum Force 0.006808 0.000450 NO RMS Force 0.002574 0.000300 NO Maximum Displacement 0.023844 0.001800 NO RMS Displacement 0.006750 0.001200 NO Predicted change in Energy=-1.933958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.021864 -0.041402 -0.202404 2 8 0 0.019284 0.031070 2.886472 3 1 0 0.924099 0.030248 3.218395 4 1 0 -0.374648 0.846577 3.216065 5 1 0 -0.511422 -0.822356 -0.479201 6 1 0 -0.037490 -0.064399 0.767547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.090000 0.000000 3 H 3.549908 0.963776 0.000000 4 H 3.549492 0.963776 1.533996 0.000000 5 H 0.962379 3.512512 4.057077 4.056973 0.000000 6 H 0.970349 2.121835 2.634439 2.634159 1.534109 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.4903820 5.7064811 5.7040869 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.4452255455 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= 78 RedAO= T EigKep= 1.66D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000195 0.000063 0.003270 Rot= 1.000000 0.000014 -0.000033 -0.000027 Ang= 0.01 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.927287389 A.U. after 9 cycles NFock= 9 Conv=0.82D-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 0.000016065 0.000028648 0.002373870 2 8 -0.000036734 -0.000065689 -0.002378663 3 1 0.000003763 -0.000001654 0.000000102 4 1 -0.000003611 0.000003493 -0.000000114 5 1 0.000002639 0.000004832 -0.000005443 6 1 0.000017878 0.000030370 0.000010248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378663 RMS 0.000792377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001583923 RMS 0.000500706 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= -1.96D-04 DEPred=-1.93D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 4.7036D-01 1.2102D-01 Trust test= 1.02D+00 RLast= 4.03D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08159 R2 -0.01541 0.54784 R3 0.10860 -0.00440 0.22985 R4 -0.00310 -0.00569 -0.00409 0.55364 R5 -0.00361 -0.00766 -0.00392 0.00815 0.55573 R6 -0.05087 -0.00073 -0.08831 -0.00278 -0.00259 A1 0.01527 0.01816 0.01970 0.00387 0.00431 A2 -0.00719 -0.00325 0.00014 -0.00003 0.00039 A3 0.00062 -0.00004 0.00008 -0.00071 -0.00226 A4 0.00105 0.00040 0.00132 -0.00125 0.00089 A5 0.00498 -0.00117 0.00876 0.00250 0.00271 A6 0.00010 -0.00012 0.00009 0.00001 0.00029 D1 0.00074 0.00200 0.00118 -0.00406 -0.00484 D2 -0.00071 -0.00248 -0.00115 0.00433 0.00519 D3 0.00015 0.00112 0.00149 0.00166 0.00084 R6 A1 A2 A3 A4 R6 0.06849 A1 -0.00486 0.15433 A2 0.00010 -0.00071 0.15570 A3 -0.00026 -0.00210 -0.00425 0.02211 A4 0.00007 -0.00150 -0.00543 0.00574 0.01349 A5 -0.00565 -0.00306 0.00022 0.00021 0.00268 A6 0.00008 0.00003 0.00006 -0.00176 0.00301 D1 -0.00069 -0.00233 -0.00330 0.00148 -0.00107 D2 0.00075 0.00304 0.00337 -0.00104 0.00008 D3 0.00012 0.00064 -0.00216 -0.01391 -0.00664 A5 A6 D1 D2 D3 A5 0.00980 A6 0.00022 0.00337 D1 -0.00038 -0.00074 0.00240 D2 0.00024 -0.00005 -0.00121 0.00204 D3 0.00291 -0.00075 -0.00028 0.00065 0.01613 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00175 0.00276 0.00954 0.01374 Eigenvalues --- 0.11149 0.15027 0.24206 0.54397 0.54667 Eigenvalues --- 0.567661000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.80408033D-07 EMin= 8.83041713D-04 Quartic linear search produced a step of -0.00079. Iteration 1 RMS(Cart)= 0.00247521 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.83925 -0.00158 -0.00000 0.00000 -0.00000 5.83925 R2 1.81863 -0.00000 -0.00000 -0.00001 -0.00001 1.81862 R3 1.83369 -0.00078 0.00002 -0.00002 0.00001 1.83371 R4 1.82127 0.00000 0.00000 0.00000 0.00000 1.82128 R5 1.82127 0.00000 0.00000 0.00000 0.00000 1.82128 R6 4.00969 -0.00080 -0.00002 -0.00051 -0.00052 4.00917 A1 1.83390 0.00001 0.00000 -0.00007 -0.00007 1.83383 A2 1.84074 0.00000 0.00000 0.00007 0.00007 1.84081 A3 1.94874 -0.00000 -0.00000 0.00137 0.00137 1.95011 A4 1.94835 -0.00000 -0.00000 0.00143 0.00143 1.94978 A5 3.22259 0.00004 -0.00000 -0.00513 -0.00513 3.21746 A6 3.14196 -0.00000 -0.00000 -0.00012 -0.00012 3.14184 D1 2.12140 0.00000 0.00000 -0.00129 -0.00129 2.12011 D2 -2.12299 -0.00000 0.00000 0.00161 0.00161 -2.12138 D3 2.11954 0.00000 -0.00000 0.00252 0.00252 2.12206 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005255 0.001800 NO RMS Displacement 0.002475 0.001200 NO Predicted change in Energy=-7.829215D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.022016 -0.041776 -0.203652 2 8 0 0.019516 0.031442 2.885201 3 1 0 0.923627 0.029471 3.219040 4 1 0 -0.375182 0.845779 3.216766 5 1 0 -0.512240 -0.823561 -0.476886 6 1 0 -0.035746 -0.061618 0.766405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.090000 0.000000 3 H 3.551638 0.963778 0.000000 4 H 3.551301 0.963778 1.534037 0.000000 5 H 0.962374 3.509619 4.055767 4.055681 0.000000 6 H 0.970356 2.121559 2.635169 2.634931 1.534071 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.5494237 5.7064036 5.7039611 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.4452312437 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= 78 RedAO= T EigKep= 1.66D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000159 -0.000432 -0.001668 Rot= 1.000000 0.000081 -0.000040 0.000013 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927287472 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 0.000032899 0.000056572 0.002379351 2 8 -0.000031344 -0.000055706 -0.002373953 3 1 -0.000000424 -0.000000147 -0.000000317 4 1 -0.000000056 -0.000000105 -0.000000593 5 1 -0.000000130 0.000000174 -0.000000829 6 1 -0.000000945 -0.000000788 -0.000003660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379351 RMS 0.000792512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001586660 RMS 0.000501507 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.33D-08 DEPred=-7.83D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.41D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08161 R2 -0.01543 0.54785 R3 0.10864 -0.00444 0.22993 R4 -0.00308 -0.00570 -0.00405 0.55366 R5 -0.00358 -0.00768 -0.00388 0.00817 0.55575 R6 -0.05091 -0.00068 -0.08839 -0.00283 -0.00264 A1 0.01534 0.01816 0.01979 0.00387 0.00431 A2 -0.00719 -0.00327 0.00015 -0.00001 0.00041 A3 0.00061 -0.00005 0.00008 -0.00071 -0.00225 A4 0.00104 0.00039 0.00131 -0.00124 0.00090 A5 0.00478 -0.00115 0.00848 0.00244 0.00265 A6 0.00010 -0.00013 0.00009 0.00002 0.00030 D1 0.00072 0.00200 0.00116 -0.00406 -0.00485 D2 -0.00069 -0.00248 -0.00113 0.00433 0.00519 D3 0.00014 0.00112 0.00148 0.00165 0.00084 R6 A1 A2 A3 A4 R6 0.06859 A1 -0.00495 0.15418 A2 0.00008 -0.00067 0.15570 A3 -0.00026 -0.00207 -0.00426 0.02211 A4 0.00007 -0.00144 -0.00544 0.00573 0.01347 A5 -0.00536 -0.00275 0.00009 0.00012 0.00252 A6 0.00008 0.00005 0.00006 -0.00176 0.00300 D1 -0.00066 -0.00231 -0.00331 0.00147 -0.00109 D2 0.00073 0.00300 0.00339 -0.00103 0.00010 D3 0.00013 0.00066 -0.00217 -0.01391 -0.00665 A5 A6 D1 D2 D3 A5 0.00925 A6 0.00015 0.00336 D1 -0.00041 -0.00074 0.00240 D2 0.00035 -0.00004 -0.00120 0.00202 D3 0.00287 -0.00075 -0.00028 0.00065 0.01613 ITU= 0 1 0 Eigenvalues --- 0.00088 0.00175 0.00271 0.00931 0.01351 Eigenvalues --- 0.11155 0.15005 0.24216 0.54397 0.54667 Eigenvalues --- 0.567721000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.94905916D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89451 0.10549 Iteration 1 RMS(Cart)= 0.00025622 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000014 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 5.83925 -0.00159 0.00000 0.00000 0.00000 5.83925 R2 1.81862 0.00000 0.00000 -0.00000 0.00000 1.81862 R3 1.83371 -0.00079 -0.00000 -0.00001 -0.00001 1.83370 R4 1.82128 -0.00000 -0.00000 0.00000 0.00000 1.82128 R5 1.82128 -0.00000 -0.00000 0.00000 -0.00000 1.82128 R6 4.00917 -0.00079 0.00005 -0.00000 0.00005 4.00922 A1 1.83383 0.00000 0.00001 0.00002 0.00002 1.83385 A2 1.84081 0.00000 -0.00001 0.00000 -0.00000 1.84080 A3 1.95011 -0.00000 -0.00014 -0.00006 -0.00021 1.94990 A4 1.94978 0.00000 -0.00015 -0.00001 -0.00016 1.94962 A5 3.21746 0.00008 0.00054 -0.00005 0.00049 3.21795 A6 3.14184 -0.00000 0.00001 -0.00010 -0.00008 3.14176 D1 2.12011 0.00000 0.00014 0.00019 0.00033 2.12043 D2 -2.12138 -0.00000 -0.00017 0.00016 -0.00001 -2.12139 D3 2.12206 0.00000 -0.00027 -0.00008 -0.00034 2.12172 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000515 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-3.071639D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.09 -DE/DX = -0.0016 ! ! R2 R(1,5) 0.9624 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9704 -DE/DX = -0.0008 ! ! R4 R(2,3) 0.9638 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9638 -DE/DX = 0.0 ! ! R6 R(2,6) 2.1216 -DE/DX = -0.0008 ! ! A1 A(5,1,6) 105.0707 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.4704 -DE/DX = 0.0 ! ! A3 A(3,2,6) 111.7329 -DE/DX = 0.0 ! ! A4 A(4,2,6) 111.714 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 184.3468 -DE/DX = 0.0001 ! ! A6 L(1,6,2,5,-2) 180.0143 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 121.4731 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -121.546 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 121.585 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01029963 RMS(Int)= 0.00844310 Iteration 2 RMS(Cart)= 0.00001093 RMS(Int)= 0.00844310 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00844310 Iteration 1 RMS(Cart)= 0.00342873 RMS(Int)= 0.00280896 Iteration 2 RMS(Cart)= 0.00114098 RMS(Int)= 0.00310516 Iteration 3 RMS(Cart)= 0.00037964 RMS(Int)= 0.00331686 Iteration 4 RMS(Cart)= 0.00012631 RMS(Int)= 0.00339704 Iteration 5 RMS(Cart)= 0.00004202 RMS(Int)= 0.00342468 Iteration 6 RMS(Cart)= 0.00001398 RMS(Int)= 0.00343399 Iteration 7 RMS(Cart)= 0.00000465 RMS(Int)= 0.00343709 Iteration 8 RMS(Cart)= 0.00000155 RMS(Int)= 0.00343813 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.00343847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.023731 -0.044653 -0.221338 2 8 0 0.020769 0.033446 2.897367 3 1 0 0.925130 0.031975 3.230528 4 1 0 -0.373646 0.848196 3.228256 5 1 0 -0.514509 -0.827104 -0.491658 6 1 0 -0.036054 -0.062122 0.763721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.120000 0.000000 3 H 3.580724 0.963778 0.000000 4 H 3.580407 0.963778 1.533963 0.000000 5 H 0.962375 3.537309 4.082308 4.082184 0.000000 6 H 0.985290 2.136541 2.649126 2.648883 1.545992 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.4376692 5.6017029 5.5994387 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.2244533151 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= 78 RedAO= T EigKep= 1.70D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001770 -0.002970 -0.003659 Rot= 1.000000 0.000449 -0.000275 0.000009 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.926949628 A.U. after 8 cycles NFock= 8 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 0.000231782 0.000404182 0.015863737 2 8 -0.000035690 -0.000062435 -0.002635446 3 1 0.000010894 -0.000011164 -0.000012165 4 1 -0.000014684 0.000005356 -0.000012086 5 1 -0.000134675 -0.000213629 0.000379845 6 1 -0.000057627 -0.000122310 -0.013583886 ------------------------------------------------------------------- Cartesian Forces: Max 0.015863737 RMS 0.004964178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009955246 RMS 0.003188972 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 0.08161 R2 -0.01543 0.54785 R3 0.10864 -0.00444 0.22993 R4 -0.00308 -0.00570 -0.00405 0.55366 R5 -0.00358 -0.00768 -0.00388 0.00817 0.55575 R6 -0.05091 -0.00068 -0.08839 -0.00283 -0.00264 A1 0.01534 0.01816 0.01979 0.00387 0.00431 A2 -0.00719 -0.00327 0.00015 -0.00001 0.00041 A3 0.00061 -0.00005 0.00008 -0.00071 -0.00225 A4 0.00104 0.00039 0.00131 -0.00124 0.00090 A5 0.00478 -0.00115 0.00848 0.00244 0.00265 A6 0.00010 -0.00013 0.00009 0.00002 0.00030 D1 0.00072 0.00200 0.00116 -0.00406 -0.00485 D2 -0.00069 -0.00248 -0.00113 0.00433 0.00519 D3 0.00014 0.00112 0.00148 0.00165 0.00084 R6 A1 A2 A3 A4 R6 0.06859 A1 -0.00495 0.15418 A2 0.00008 -0.00067 0.15570 A3 -0.00026 -0.00207 -0.00426 0.02211 A4 0.00007 -0.00144 -0.00544 0.00573 0.01347 A5 -0.00536 -0.00275 0.00009 0.00012 0.00252 A6 0.00008 0.00005 0.00006 -0.00176 0.00300 D1 -0.00066 -0.00231 -0.00331 0.00147 -0.00109 D2 0.00073 0.00300 0.00339 -0.00103 0.00010 D3 0.00013 0.00066 -0.00217 -0.01391 -0.00665 A5 A6 D1 D2 D3 A5 0.00925 A6 0.00015 0.00336 D1 -0.00041 -0.00074 0.00240 D2 0.00035 -0.00004 -0.00120 0.00202 D3 0.00287 -0.00075 -0.00028 0.00065 0.01613 ITU= 0 Eigenvalues --- 0.00088 0.00175 0.00271 0.00931 0.01351 Eigenvalues --- 0.11156 0.15005 0.24214 0.54397 0.54667 Eigenvalues --- 0.567721000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.87550348D-04 EMin= 8.82677505D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00709783 RMS(Int)= 0.00000527 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.89594 -0.00629 0.00000 0.00000 0.00000 5.89594 R2 1.81862 0.00014 0.00000 0.00007 0.00007 1.81869 R3 1.86193 -0.00996 0.00000 -0.02851 -0.02851 1.83342 R4 1.82128 0.00001 0.00000 -0.00005 -0.00005 1.82122 R5 1.82128 0.00001 0.00000 -0.00005 -0.00005 1.82122 R6 4.03748 0.00363 0.00000 0.02833 0.02833 4.06581 A1 1.83385 -0.00079 0.00000 -0.00062 -0.00062 1.83323 A2 1.84068 -0.00001 0.00000 -0.00008 -0.00008 1.84060 A3 1.94991 -0.00001 0.00000 0.00080 0.00080 1.95071 A4 1.94958 -0.00003 0.00000 0.00091 0.00091 1.95049 A5 3.21531 -0.00032 0.00000 -0.00165 -0.00165 3.21366 A6 3.14176 -0.00000 0.00000 -0.00011 -0.00011 3.14165 D1 2.12029 -0.00005 0.00000 -0.00090 -0.00090 2.11939 D2 -2.12124 0.00005 0.00000 0.00065 0.00065 -2.12059 D3 2.12163 -0.00003 0.00000 0.00144 0.00144 2.12307 Item Value Threshold Converged? Maximum Force 0.006824 0.000450 NO RMS Force 0.002581 0.000300 NO Maximum Displacement 0.024856 0.001800 NO RMS Displacement 0.007098 0.001200 NO Predicted change in Energy=-1.940871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.023865 -0.044852 -0.219429 2 8 0 0.020983 0.033850 2.899255 3 1 0 0.924931 0.031729 3.233451 4 1 0 -0.373735 0.847954 3.231291 5 1 0 -0.514838 -0.827740 -0.488260 6 1 0 -0.035517 -0.061204 0.750567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.120000 0.000000 3 H 3.581684 0.963750 0.000000 4 H 3.581478 0.963750 1.533871 0.000000 5 H 0.962412 3.536198 4.082004 4.082024 0.000000 6 H 0.970204 2.151531 2.663796 2.663635 1.533629 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.5135243 5.6003430 5.5980465 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.2778364992 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= 78 RedAO= T EigKep= 1.68D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000141 -0.000204 0.002510 Rot= 1.000000 0.000064 -0.000036 0.000004 Ang= 0.01 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.927146948 A.U. after 9 cycles NFock= 9 Conv=0.77D-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 0.000030227 0.000053837 0.002582330 2 8 -0.000039324 -0.000068306 -0.002573496 3 1 -0.000000011 -0.000000389 -0.000000191 4 1 -0.000000325 0.000000035 -0.000000597 5 1 0.000000293 0.000000733 -0.000002929 6 1 0.000009139 0.000014090 -0.000005117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002582330 RMS 0.000859640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001719785 RMS 0.000543627 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= -1.97D-04 DEPred=-1.94D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 4.7036D-01 1.2086D-01 Trust test= 1.02D+00 RLast= 4.03D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08182 R2 -0.01544 0.54785 R3 0.10892 -0.00444 0.23023 R4 -0.00308 -0.00570 -0.00405 0.55366 R5 -0.00358 -0.00768 -0.00388 0.00817 0.55575 R6 -0.05105 -0.00069 -0.08853 -0.00283 -0.00264 A1 0.01542 0.01816 0.01992 0.00387 0.00431 A2 -0.00722 -0.00327 0.00008 -0.00001 0.00041 A3 0.00060 -0.00005 0.00006 -0.00071 -0.00225 A4 0.00101 0.00039 0.00125 -0.00124 0.00090 A5 0.00456 -0.00114 0.00804 0.00244 0.00265 A6 0.00010 -0.00013 0.00009 0.00002 0.00030 D1 0.00069 0.00201 0.00109 -0.00406 -0.00485 D2 -0.00065 -0.00248 -0.00105 0.00433 0.00519 D3 0.00012 0.00112 0.00143 0.00165 0.00084 R6 A1 A2 A3 A4 R6 0.06865 A1 -0.00501 0.15420 A2 0.00011 -0.00067 0.15570 A3 -0.00025 -0.00207 -0.00426 0.02211 A4 0.00010 -0.00145 -0.00544 0.00573 0.01347 A5 -0.00514 -0.00278 0.00009 0.00012 0.00252 A6 0.00008 0.00005 0.00006 -0.00176 0.00300 D1 -0.00062 -0.00231 -0.00331 0.00147 -0.00109 D2 0.00069 0.00300 0.00339 -0.00103 0.00010 D3 0.00016 0.00066 -0.00217 -0.01391 -0.00665 A5 A6 D1 D2 D3 A5 0.00922 A6 0.00015 0.00336 D1 -0.00042 -0.00074 0.00240 D2 0.00035 -0.00004 -0.00120 0.00202 D3 0.00287 -0.00075 -0.00028 0.00065 0.01613 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00175 0.00271 0.00931 0.01351 Eigenvalues --- 0.11158 0.15003 0.24242 0.54397 0.54667 Eigenvalues --- 0.567721000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.39187652D-08 EMin= 8.82676745D-04 Quartic linear search produced a step of 0.00042. Iteration 1 RMS(Cart)= 0.00125766 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.89594 -0.00172 0.00000 0.00000 -0.00000 5.89594 R2 1.81869 0.00000 0.00000 -0.00000 -0.00000 1.81869 R3 1.83342 -0.00086 -0.00001 -0.00000 -0.00001 1.83341 R4 1.82122 0.00000 -0.00000 -0.00000 -0.00000 1.82122 R5 1.82122 -0.00000 -0.00000 -0.00000 -0.00000 1.82122 R6 4.06581 -0.00086 0.00001 -0.00023 -0.00022 4.06558 A1 1.83323 0.00001 -0.00000 -0.00003 -0.00003 1.83320 A2 1.84060 0.00000 -0.00000 0.00003 0.00003 1.84062 A3 1.95071 -0.00000 0.00000 0.00073 0.00073 1.95144 A4 1.95049 0.00000 0.00000 0.00065 0.00065 1.95114 A5 3.21366 0.00006 -0.00000 -0.00260 -0.00260 3.21105 A6 3.14165 0.00000 -0.00000 0.00015 0.00015 3.14180 D1 2.11939 0.00000 -0.00000 -0.00056 -0.00057 2.11882 D2 -2.12059 -0.00000 0.00000 0.00088 0.00088 -2.11971 D3 2.12307 0.00000 0.00000 0.00128 0.00128 2.12434 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002599 0.001800 NO RMS Displacement 0.001258 0.001200 NO Predicted change in Energy=-1.850278D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.023963 -0.045034 -0.220052 2 8 0 0.021121 0.034015 2.898620 3 1 0 0.924693 0.031367 3.233827 4 1 0 -0.374024 0.847536 3.231573 5 1 0 -0.515294 -0.828317 -0.487068 6 1 0 -0.034573 -0.059828 0.749975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.120000 0.000000 3 H 3.582606 0.963749 0.000000 4 H 3.582309 0.963749 1.533884 0.000000 5 H 0.962411 3.534719 4.081381 4.081266 0.000000 6 H 0.970198 2.151415 2.664212 2.663995 1.533604 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.5412329 5.6003128 5.5979956 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.2778974092 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= 78 RedAO= T EigKep= 1.68D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000108 -0.000208 -0.000832 Rot= 1.000000 0.000037 -0.000025 -0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.927146968 A.U. after 6 cycles NFock= 6 Conv=0.82D-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 0.000038060 0.000066067 0.002574605 2 8 -0.000036934 -0.000064637 -0.002572241 3 1 -0.000000193 -0.000000240 0.000000012 4 1 -0.000000073 0.000000064 -0.000000194 5 1 -0.000000020 0.000000024 -0.000000176 6 1 -0.000000841 -0.000001279 -0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002574605 RMS 0.000858176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001717813 RMS 0.000543001 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.93D-08 DEPred=-1.85D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.25D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08178 R2 -0.01543 0.54785 R3 0.10885 -0.00443 0.23013 R4 -0.00308 -0.00570 -0.00406 0.55366 R5 -0.00359 -0.00768 -0.00389 0.00817 0.55575 R6 -0.05100 -0.00069 -0.08845 -0.00283 -0.00264 A1 0.01548 0.01815 0.02001 0.00388 0.00432 A2 -0.00724 -0.00326 0.00004 -0.00001 0.00041 A3 0.00059 -0.00004 0.00003 -0.00071 -0.00225 A4 0.00099 0.00039 0.00121 -0.00124 0.00090 A5 0.00439 -0.00110 0.00776 0.00242 0.00262 A6 0.00010 -0.00013 0.00009 0.00002 0.00030 D1 0.00066 0.00201 0.00105 -0.00407 -0.00485 D2 -0.00063 -0.00248 -0.00100 0.00433 0.00519 D3 0.00011 0.00112 0.00141 0.00165 0.00084 R6 A1 A2 A3 A4 R6 0.06863 A1 -0.00511 0.15416 A2 0.00013 -0.00064 0.15569 A3 -0.00024 -0.00205 -0.00426 0.02210 A4 0.00012 -0.00141 -0.00545 0.00573 0.01346 A5 -0.00484 -0.00268 -0.00002 0.00004 0.00241 A6 0.00007 0.00005 0.00006 -0.00176 0.00300 D1 -0.00060 -0.00228 -0.00332 0.00147 -0.00110 D2 0.00066 0.00297 0.00340 -0.00102 0.00011 D3 0.00017 0.00066 -0.00218 -0.01392 -0.00666 A5 A6 D1 D2 D3 A5 0.00895 A6 0.00015 0.00336 D1 -0.00051 -0.00074 0.00238 D2 0.00047 -0.00004 -0.00119 0.00200 D3 0.00285 -0.00075 -0.00029 0.00066 0.01613 ITU= 0 1 0 Eigenvalues --- 0.00088 0.00175 0.00268 0.00918 0.01342 Eigenvalues --- 0.11161 0.14992 0.24226 0.54397 0.54667 Eigenvalues --- 0.567721000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.51189957D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85740 0.14260 Iteration 1 RMS(Cart)= 0.00017848 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000018 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 5.89594 -0.00172 0.00000 0.00000 0.00000 5.89595 R2 1.81869 0.00000 0.00000 -0.00000 0.00000 1.81869 R3 1.83341 -0.00086 0.00000 -0.00001 -0.00000 1.83340 R4 1.82122 -0.00000 0.00000 -0.00000 0.00000 1.82122 R5 1.82122 -0.00000 0.00000 -0.00000 0.00000 1.82122 R6 4.06558 -0.00086 0.00003 0.00000 0.00004 4.06562 A1 1.83320 0.00000 0.00000 0.00001 0.00001 1.83321 A2 1.84062 0.00000 -0.00000 0.00000 -0.00000 1.84062 A3 1.95144 -0.00000 -0.00010 -0.00001 -0.00011 1.95133 A4 1.95114 0.00000 -0.00009 -0.00001 -0.00010 1.95104 A5 3.21105 0.00008 0.00037 -0.00001 0.00036 3.21141 A6 3.14180 0.00000 -0.00002 -0.00000 -0.00002 3.14177 D1 2.11882 0.00000 0.00008 0.00004 0.00012 2.11894 D2 -2.11971 -0.00000 -0.00013 0.00003 -0.00009 -2.11981 D3 2.12434 0.00000 -0.00018 -0.00001 -0.00020 2.12415 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000369 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-4.924269D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.12 -DE/DX = -0.0017 ! ! R2 R(1,5) 0.9624 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9702 -DE/DX = -0.0009 ! ! R4 R(2,3) 0.9637 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9637 -DE/DX = 0.0 ! ! R6 R(2,6) 2.1514 -DE/DX = -0.0009 ! ! A1 A(5,1,6) 105.0346 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.4599 -DE/DX = 0.0 ! ! A3 A(3,2,6) 111.8093 -DE/DX = 0.0 ! ! A4 A(4,2,6) 111.792 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 183.9797 -DE/DX = 0.0001 ! ! A6 L(1,6,2,5,-2) 180.0116 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 121.3995 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -121.4506 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 121.7159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01031430 RMS(Int)= 0.00844436 Iteration 2 RMS(Cart)= 0.00001029 RMS(Int)= 0.00844435 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00844435 Iteration 1 RMS(Cart)= 0.00343457 RMS(Int)= 0.00281022 Iteration 2 RMS(Cart)= 0.00114325 RMS(Int)= 0.00310659 Iteration 3 RMS(Cart)= 0.00038050 RMS(Int)= 0.00331848 Iteration 4 RMS(Cart)= 0.00012663 RMS(Int)= 0.00339876 Iteration 5 RMS(Cart)= 0.00004214 RMS(Int)= 0.00342645 Iteration 6 RMS(Cart)= 0.00001403 RMS(Int)= 0.00343577 Iteration 7 RMS(Cart)= 0.00000467 RMS(Int)= 0.00343888 Iteration 8 RMS(Cart)= 0.00000155 RMS(Int)= 0.00343992 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.00344026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.025741 -0.047910 -0.237744 2 8 0 0.022396 0.036059 2.910768 3 1 0 0.926190 0.033842 3.245376 4 1 0 -0.372473 0.849969 3.243095 5 1 0 -0.517518 -0.831884 -0.501896 6 1 0 -0.034896 -0.060338 0.747278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.149999 0.000000 3 H 3.611784 0.963749 0.000000 4 H 3.611461 0.963749 1.533817 0.000000 5 H 0.962411 3.562458 4.108019 4.107874 0.000000 6 H 0.985143 2.166394 2.678255 2.678007 1.545524 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.4403032 5.4984653 5.4963091 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.0598923680 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= 78 RedAO= T EigKep= 1.72D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001819 -0.002910 -0.003675 Rot= 1.000000 0.000443 -0.000279 -0.000000 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.926798236 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0035 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 0.000279706 0.000480979 0.016065256 2 8 -0.000040364 -0.000070201 -0.002799474 3 1 0.000009764 -0.000010225 -0.000010278 4 1 -0.000013319 0.000004719 -0.000010189 5 1 -0.000133774 -0.000212301 0.000380690 6 1 -0.000102013 -0.000192971 -0.013626005 ------------------------------------------------------------------- Cartesian Forces: Max 0.016065256 RMS 0.005012040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010034813 RMS 0.003218825 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 0.08178 R2 -0.01543 0.54785 R3 0.10885 -0.00443 0.23013 R4 -0.00308 -0.00570 -0.00406 0.55366 R5 -0.00359 -0.00768 -0.00389 0.00817 0.55575 R6 -0.05100 -0.00069 -0.08845 -0.00283 -0.00264 A1 0.01548 0.01815 0.02001 0.00388 0.00432 A2 -0.00724 -0.00326 0.00004 -0.00001 0.00041 A3 0.00059 -0.00004 0.00003 -0.00071 -0.00225 A4 0.00099 0.00039 0.00121 -0.00124 0.00090 A5 0.00439 -0.00110 0.00776 0.00242 0.00262 A6 0.00010 -0.00013 0.00009 0.00002 0.00030 D1 0.00066 0.00201 0.00105 -0.00407 -0.00485 D2 -0.00063 -0.00248 -0.00100 0.00433 0.00519 D3 0.00011 0.00112 0.00141 0.00165 0.00084 R6 A1 A2 A3 A4 R6 0.06863 A1 -0.00511 0.15416 A2 0.00013 -0.00064 0.15569 A3 -0.00024 -0.00205 -0.00426 0.02210 A4 0.00012 -0.00141 -0.00545 0.00573 0.01346 A5 -0.00484 -0.00268 -0.00002 0.00004 0.00241 A6 0.00007 0.00005 0.00006 -0.00176 0.00300 D1 -0.00060 -0.00228 -0.00332 0.00147 -0.00110 D2 0.00066 0.00297 0.00340 -0.00102 0.00011 D3 0.00017 0.00066 -0.00218 -0.01392 -0.00666 A5 A6 D1 D2 D3 A5 0.00895 A6 0.00015 0.00336 D1 -0.00051 -0.00074 0.00238 D2 0.00047 -0.00004 -0.00119 0.00200 D3 0.00285 -0.00075 -0.00029 0.00066 0.01613 ITU= 0 Eigenvalues --- 0.00088 0.00175 0.00268 0.00918 0.01342 Eigenvalues --- 0.11163 0.14992 0.24225 0.54397 0.54667 Eigenvalues --- 0.567721000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.89685858D-04 EMin= 8.82273024D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00711739 RMS(Int)= 0.00000562 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.95264 -0.00641 0.00000 0.00000 0.00000 5.95264 R2 1.81869 0.00014 0.00000 0.00007 0.00007 1.81876 R3 1.86165 -0.01003 0.00000 -0.02858 -0.02858 1.83307 R4 1.82122 0.00001 0.00000 -0.00005 -0.00005 1.82117 R5 1.82122 0.00001 0.00000 -0.00006 -0.00006 1.82117 R6 4.09389 0.00359 0.00000 0.02841 0.02841 4.12231 A1 1.83321 -0.00079 0.00000 -0.00053 -0.00053 1.83268 A2 1.84051 -0.00001 0.00000 -0.00009 -0.00009 1.84042 A3 1.95134 -0.00001 0.00000 0.00088 0.00088 1.95222 A4 1.95100 -0.00002 0.00000 0.00091 0.00091 1.95191 A5 3.20899 -0.00029 0.00000 -0.00168 -0.00168 3.20731 A6 3.14177 -0.00000 0.00000 0.00005 0.00005 3.14182 D1 2.11881 -0.00004 0.00000 -0.00070 -0.00070 2.11812 D2 -2.11968 0.00004 0.00000 0.00090 0.00090 -2.11878 D3 2.12407 -0.00003 0.00000 0.00154 0.00154 2.12561 Item Value Threshold Converged? Maximum Force 0.006840 0.000450 NO RMS Force 0.002589 0.000300 NO Maximum Displacement 0.024931 0.001800 NO RMS Displacement 0.007117 0.001200 NO Predicted change in Energy=-1.951582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.025850 -0.048126 -0.235831 2 8 0 0.022648 0.036460 2.912659 3 1 0 0.925998 0.033652 3.248377 4 1 0 -0.372602 0.849693 3.246104 5 1 0 -0.517929 -0.832448 -0.498518 6 1 0 -0.034306 -0.059493 0.734085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.150000 0.000000 3 H 3.612811 0.963720 0.000000 4 H 3.612505 0.963720 1.533718 0.000000 5 H 0.962448 3.561370 4.107831 4.107666 0.000000 6 H 0.970019 2.181430 2.693051 2.692825 1.533187 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.5209220 5.4971071 5.4949186 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.1138285901 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= 78 RedAO= T EigKep= 1.70D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000104 -0.000222 0.002515 Rot= 1.000000 0.000065 -0.000037 0.000004 Ang= 0.01 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.926996368 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 0.000035494 0.000062527 0.002719111 2 8 -0.000044514 -0.000077420 -0.002733836 3 1 0.000002440 -0.000001278 0.000000711 4 1 -0.000002198 0.000002253 0.000000652 5 1 0.000001620 0.000002451 -0.000001215 6 1 0.000007157 0.000011467 0.000014577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002733836 RMS 0.000909242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001818737 RMS 0.000574944 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= -1.98D-04 DEPred=-1.95D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 4.7036D-01 1.2122D-01 Trust test= 1.02D+00 RLast= 4.04D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08204 R2 -0.01546 0.54785 R3 0.10924 -0.00449 0.23065 R4 -0.00305 -0.00571 -0.00399 0.55366 R5 -0.00355 -0.00768 -0.00382 0.00817 0.55575 R6 -0.05122 -0.00066 -0.08876 -0.00286 -0.00267 A1 0.01554 0.01814 0.02010 0.00388 0.00433 A2 -0.00725 -0.00326 0.00003 -0.00001 0.00041 A3 0.00058 -0.00004 0.00003 -0.00071 -0.00225 A4 0.00098 0.00039 0.00119 -0.00124 0.00090 A5 0.00421 -0.00110 0.00738 0.00242 0.00263 A6 0.00010 -0.00013 0.00009 0.00002 0.00030 D1 0.00063 0.00201 0.00098 -0.00407 -0.00485 D2 -0.00060 -0.00249 -0.00094 0.00433 0.00519 D3 0.00009 0.00112 0.00137 0.00165 0.00084 R6 A1 A2 A3 A4 R6 0.06881 A1 -0.00515 0.15418 A2 0.00014 -0.00064 0.15569 A3 -0.00024 -0.00205 -0.00426 0.02210 A4 0.00013 -0.00142 -0.00545 0.00573 0.01346 A5 -0.00466 -0.00271 -0.00002 0.00004 0.00241 A6 0.00007 0.00005 0.00006 -0.00176 0.00300 D1 -0.00057 -0.00229 -0.00332 0.00147 -0.00110 D2 0.00063 0.00297 0.00340 -0.00102 0.00011 D3 0.00019 0.00066 -0.00218 -0.01392 -0.00666 A5 A6 D1 D2 D3 A5 0.00891 A6 0.00015 0.00336 D1 -0.00052 -0.00074 0.00238 D2 0.00047 -0.00004 -0.00119 0.00200 D3 0.00285 -0.00075 -0.00029 0.00066 0.01613 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00175 0.00268 0.00918 0.01342 Eigenvalues --- 0.11164 0.14992 0.24286 0.54397 0.54667 Eigenvalues --- 0.567721000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.80606679D-08 EMin= 8.82277181D-04 Quartic linear search produced a step of -0.00095. Iteration 1 RMS(Cart)= 0.00120999 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.95264 -0.00182 -0.00000 0.00000 -0.00000 5.95264 R2 1.81876 -0.00000 -0.00000 -0.00000 -0.00000 1.81876 R3 1.83307 -0.00090 0.00003 -0.00000 0.00003 1.83310 R4 1.82117 0.00000 0.00000 0.00000 0.00000 1.82117 R5 1.82117 0.00000 0.00000 0.00000 0.00000 1.82117 R6 4.12231 -0.00092 -0.00003 -0.00020 -0.00023 4.12208 A1 1.83268 0.00000 0.00000 -0.00005 -0.00005 1.83263 A2 1.84042 0.00000 0.00000 0.00004 0.00003 1.84045 A3 1.95222 -0.00000 -0.00000 0.00071 0.00071 1.95293 A4 1.95191 0.00000 -0.00000 0.00072 0.00072 1.95263 A5 3.20731 0.00006 0.00000 -0.00247 -0.00247 3.20484 A6 3.14182 0.00000 -0.00000 -0.00004 -0.00004 3.14178 D1 2.11812 0.00000 0.00000 -0.00074 -0.00074 2.11738 D2 -2.11878 -0.00000 -0.00000 0.00073 0.00073 -2.11805 D3 2.12561 0.00000 -0.00000 0.00130 0.00130 2.12691 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002552 0.001800 NO RMS Displacement 0.001210 0.001200 NO Predicted change in Energy=-1.572231D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.025954 -0.048305 -0.236444 2 8 0 0.022769 0.036657 2.912033 3 1 0 0.925765 0.033257 3.248702 4 1 0 -0.372852 0.849314 3.246447 5 1 0 -0.518297 -0.833043 -0.497375 6 1 0 -0.033472 -0.058142 0.733511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.150000 0.000000 3 H 3.613677 0.963721 0.000000 4 H 3.613389 0.963722 1.533740 0.000000 5 H 0.962446 3.559943 4.107175 4.107028 0.000000 6 H 0.970034 2.181309 2.693450 2.693232 1.533169 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.5514316 5.4970667 5.4948545 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.1137602998 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= 78 RedAO= T EigKep= 1.70D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000113 -0.000199 -0.000820 Rot= 1.000000 0.000040 -0.000024 0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.926996384 A.U. after 6 cycles NFock= 6 Conv=0.79D-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 0.000043016 0.000074789 0.002733025 2 8 -0.000042127 -0.000073089 -0.002731302 3 1 -0.000000197 -0.000000166 0.000000230 4 1 0.000000062 0.000000131 0.000000143 5 1 0.000000057 -0.000000045 -0.000000245 6 1 -0.000000810 -0.000001621 -0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.002733025 RMS 0.000911165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001823432 RMS 0.000576424 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.63D-08 DEPred=-1.57D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.15D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08225 R2 -0.01554 0.54788 R3 0.10964 -0.00463 0.23137 R4 -0.00298 -0.00572 -0.00388 0.55366 R5 -0.00348 -0.00769 -0.00370 0.00817 0.55575 R6 -0.05148 -0.00056 -0.08925 -0.00294 -0.00276 A1 0.01559 0.01815 0.02017 0.00387 0.00430 A2 -0.00723 -0.00327 0.00005 -0.00001 0.00041 A3 0.00056 -0.00003 -0.00001 -0.00071 -0.00226 A4 0.00093 0.00042 0.00108 -0.00127 0.00087 A5 0.00386 -0.00105 0.00687 0.00243 0.00265 A6 0.00009 -0.00012 0.00008 0.00001 0.00030 D1 0.00057 0.00203 0.00088 -0.00408 -0.00486 D2 -0.00053 -0.00251 -0.00081 0.00435 0.00522 D3 0.00006 0.00114 0.00130 0.00164 0.00082 R6 A1 A2 A3 A4 R6 0.06914 A1 -0.00521 0.15413 A2 0.00012 -0.00065 0.15569 A3 -0.00021 -0.00206 -0.00426 0.02211 A4 0.00021 -0.00145 -0.00546 0.00573 0.01347 A5 -0.00428 -0.00258 -0.00001 0.00009 0.00256 A6 0.00008 0.00005 0.00006 -0.00176 0.00301 D1 -0.00049 -0.00230 -0.00333 0.00147 -0.00108 D2 0.00054 0.00299 0.00340 -0.00103 0.00009 D3 0.00024 0.00064 -0.00218 -0.01391 -0.00665 A5 A6 D1 D2 D3 A5 0.00873 A6 0.00016 0.00336 D1 -0.00044 -0.00074 0.00240 D2 0.00036 -0.00004 -0.00121 0.00203 D3 0.00294 -0.00075 -0.00028 0.00065 0.01613 ITU= 0 1 0 Eigenvalues --- 0.00088 0.00175 0.00259 0.00914 0.01348 Eigenvalues --- 0.11168 0.14986 0.24378 0.54398 0.54667 Eigenvalues --- 0.567741000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.09686197D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85147 0.14853 Iteration 1 RMS(Cart)= 0.00018930 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.95264 -0.00182 0.00000 0.00000 0.00000 5.95264 R2 1.81876 0.00000 0.00000 -0.00000 0.00000 1.81876 R3 1.83310 -0.00091 -0.00000 0.00000 -0.00000 1.83310 R4 1.82117 0.00000 -0.00000 0.00000 0.00000 1.82117 R5 1.82117 0.00000 -0.00000 0.00000 0.00000 1.82117 R6 4.12208 -0.00091 0.00003 0.00000 0.00004 4.12211 A1 1.83263 0.00000 0.00001 0.00001 0.00001 1.83265 A2 1.84045 0.00000 -0.00001 0.00000 -0.00000 1.84045 A3 1.95293 -0.00000 -0.00011 0.00001 -0.00009 1.95284 A4 1.95263 0.00000 -0.00011 0.00001 -0.00009 1.95254 A5 3.20484 0.00007 0.00037 0.00003 0.00039 3.20523 A6 3.14178 0.00000 0.00001 -0.00001 -0.00000 3.14178 D1 2.11738 0.00000 0.00011 -0.00007 0.00004 2.11742 D2 -2.11805 -0.00000 -0.00011 -0.00005 -0.00016 -2.11821 D3 2.12691 0.00000 -0.00019 0.00002 -0.00017 2.12674 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000391 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-3.676788D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.15 -DE/DX = -0.0018 ! ! R2 R(1,5) 0.9624 -DE/DX = 0.0 ! ! R3 R(1,6) 0.97 -DE/DX = -0.0009 ! ! R4 R(2,3) 0.9637 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9637 -DE/DX = 0.0 ! ! R6 R(2,6) 2.1813 -DE/DX = -0.0009 ! ! A1 A(5,1,6) 105.0022 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.4501 -DE/DX = 0.0 ! ! A3 A(3,2,6) 111.8947 -DE/DX = 0.0 ! ! A4 A(4,2,6) 111.8774 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 183.6239 -DE/DX = 0.0001 ! ! A6 L(1,6,2,5,-2) 180.0107 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 121.3168 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -121.3552 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 121.8628 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01032921 RMS(Int)= 0.00844545 Iteration 2 RMS(Cart)= 0.00000966 RMS(Int)= 0.00844545 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00844545 Iteration 1 RMS(Cart)= 0.00344036 RMS(Int)= 0.00281132 Iteration 2 RMS(Cart)= 0.00114546 RMS(Int)= 0.00310784 Iteration 3 RMS(Cart)= 0.00038133 RMS(Int)= 0.00331989 Iteration 4 RMS(Cart)= 0.00012694 RMS(Int)= 0.00340025 Iteration 5 RMS(Cart)= 0.00004226 RMS(Int)= 0.00342798 Iteration 6 RMS(Cart)= 0.00001407 RMS(Int)= 0.00343732 Iteration 7 RMS(Cart)= 0.00000468 RMS(Int)= 0.00344044 Iteration 8 RMS(Cart)= 0.00000156 RMS(Int)= 0.00344147 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.00344182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.027761 -0.051183 -0.254098 2 8 0 0.024053 0.038723 2.924208 3 1 0 0.927276 0.035741 3.260272 4 1 0 -0.371277 0.851782 3.257986 5 1 0 -0.520473 -0.836583 -0.512334 6 1 0 -0.033859 -0.058742 0.730842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.179999 0.000000 3 H 3.642863 0.963722 0.000000 4 H 3.642538 0.963722 1.533678 0.000000 5 H 0.962446 3.587824 4.133942 4.133781 0.000000 6 H 0.984988 2.196294 2.707531 2.707279 1.545093 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.4581629 5.3979777 5.3959133 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 34.8984667063 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= 78 RedAO= T EigKep= 1.74D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001825 -0.002860 -0.003633 Rot= 1.000000 0.000437 -0.000278 -0.000004 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.926638906 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0035 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 0.000325944 0.000555060 0.016228917 2 8 -0.000044907 -0.000077710 -0.002928618 3 1 0.000008734 -0.000009328 -0.000008504 4 1 -0.000012053 0.000004167 -0.000008392 5 1 -0.000132833 -0.000210871 0.000381572 6 1 -0.000144887 -0.000261318 -0.013664975 ------------------------------------------------------------------- Cartesian Forces: Max 0.016228917 RMS 0.005051985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010101414 RMS 0.003243722 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 0.08225 R2 -0.01554 0.54788 R3 0.10964 -0.00463 0.23137 R4 -0.00298 -0.00572 -0.00388 0.55366 R5 -0.00348 -0.00769 -0.00370 0.00817 0.55575 R6 -0.05148 -0.00056 -0.08925 -0.00294 -0.00276 A1 0.01559 0.01815 0.02017 0.00387 0.00430 A2 -0.00723 -0.00327 0.00005 -0.00001 0.00041 A3 0.00056 -0.00003 -0.00001 -0.00071 -0.00226 A4 0.00093 0.00042 0.00108 -0.00127 0.00087 A5 0.00386 -0.00105 0.00687 0.00243 0.00265 A6 0.00009 -0.00012 0.00008 0.00001 0.00030 D1 0.00057 0.00203 0.00088 -0.00408 -0.00486 D2 -0.00053 -0.00251 -0.00081 0.00435 0.00522 D3 0.00006 0.00114 0.00130 0.00164 0.00082 R6 A1 A2 A3 A4 R6 0.06914 A1 -0.00521 0.15413 A2 0.00012 -0.00065 0.15569 A3 -0.00021 -0.00206 -0.00426 0.02211 A4 0.00021 -0.00145 -0.00546 0.00573 0.01347 A5 -0.00428 -0.00258 -0.00001 0.00009 0.00256 A6 0.00008 0.00005 0.00006 -0.00176 0.00301 D1 -0.00049 -0.00230 -0.00333 0.00147 -0.00108 D2 0.00054 0.00299 0.00340 -0.00103 0.00009 D3 0.00024 0.00064 -0.00218 -0.01391 -0.00665 A5 A6 D1 D2 D3 A5 0.00873 A6 0.00016 0.00336 D1 -0.00044 -0.00074 0.00240 D2 0.00036 -0.00004 -0.00121 0.00203 D3 0.00294 -0.00075 -0.00028 0.00065 0.01613 ITU= 0 Eigenvalues --- 0.00088 0.00175 0.00259 0.00914 0.01348 Eigenvalues --- 0.11169 0.14986 0.24376 0.54398 0.54667 Eigenvalues --- 0.567741000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.89286572D-04 EMin= 8.82291465D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00744267 RMS(Int)= 0.00001297 Iteration 2 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.00933 -0.00651 0.00000 0.00000 -0.00000 6.00933 R2 1.81876 0.00014 0.00000 0.00005 0.00005 1.81881 R3 1.86136 -0.01010 0.00000 -0.02847 -0.02846 1.83289 R4 1.82117 0.00001 0.00000 -0.00004 -0.00004 1.82113 R5 1.82117 0.00001 0.00000 -0.00004 -0.00004 1.82113 R6 4.15039 0.00356 0.00000 0.02818 0.02818 4.17858 A1 1.83264 -0.00079 0.00000 -0.00054 -0.00054 1.83211 A2 1.84034 -0.00001 0.00000 -0.00004 -0.00004 1.84030 A3 1.95285 -0.00000 0.00000 0.00127 0.00126 1.95411 A4 1.95250 -0.00002 0.00000 0.00137 0.00137 1.95388 A5 3.20301 -0.00026 0.00000 -0.00342 -0.00342 3.19959 A6 3.14178 -0.00000 0.00000 -0.00012 -0.00012 3.14165 D1 2.11730 -0.00004 0.00000 -0.00093 -0.00093 2.11638 D2 -2.11809 0.00004 0.00000 0.00162 0.00162 -2.11647 D3 2.12667 -0.00003 0.00000 0.00231 0.00231 2.12897 Item Value Threshold Converged? Maximum Force 0.006856 0.000450 NO RMS Force 0.002595 0.000300 NO Maximum Displacement 0.025585 0.001800 NO RMS Displacement 0.007442 0.001200 NO Predicted change in Energy=-1.949530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.027848 -0.051558 -0.252595 2 8 0 0.024372 0.039231 2.925679 3 1 0 0.926946 0.035316 3.263408 4 1 0 -0.371620 0.851222 3.261206 5 1 0 -0.521190 -0.837483 -0.508125 6 1 0 -0.032701 -0.056989 0.717303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.179999 0.000000 3 H 3.644374 0.963699 0.000000 4 H 3.644172 0.963699 1.533616 0.000000 5 H 0.962475 3.585704 4.133200 4.133031 0.000000 6 H 0.969925 2.211208 2.722516 2.722343 1.532797 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.5470206 5.3966552 5.3945482 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 34.9526287611 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= 78 RedAO= T EigKep= 1.72D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000057 -0.000408 0.001965 Rot= 1.000000 0.000093 -0.000040 0.000022 Ang= 0.01 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.926837788 A.U. after 9 cycles NFock= 9 Conv=0.68D-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 0.000046785 0.000082677 0.002916815 2 8 -0.000046423 -0.000079322 -0.002857204 3 1 -0.000004637 0.000001393 0.000000512 4 1 0.000003691 -0.000003297 0.000000553 5 1 -0.000002013 -0.000003740 -0.000003860 6 1 0.000002597 0.000002289 -0.000056817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002916815 RMS 0.000962988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001925131 RMS 0.000608699 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= -1.99D-04 DEPred=-1.95D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 4.7036D-01 1.2108D-01 Trust test= 1.02D+00 RLast= 4.04D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08219 R2 -0.01548 0.54787 R3 0.10949 -0.00451 0.23095 R4 -0.00303 -0.00572 -0.00398 0.55366 R5 -0.00353 -0.00769 -0.00380 0.00817 0.55575 R6 -0.05136 -0.00062 -0.08896 -0.00289 -0.00271 A1 0.01566 0.01816 0.02029 0.00386 0.00429 A2 -0.00725 -0.00327 0.00002 -0.00001 0.00041 A3 0.00059 -0.00004 0.00003 -0.00071 -0.00226 A4 0.00096 0.00042 0.00114 -0.00127 0.00087 A5 0.00378 -0.00104 0.00672 0.00243 0.00264 A6 0.00010 -0.00012 0.00009 0.00001 0.00030 D1 0.00060 0.00203 0.00093 -0.00408 -0.00487 D2 -0.00056 -0.00251 -0.00088 0.00435 0.00522 D3 0.00006 0.00114 0.00130 0.00163 0.00082 R6 A1 A2 A3 A4 R6 0.06895 A1 -0.00526 0.15415 A2 0.00013 -0.00065 0.15569 A3 -0.00023 -0.00205 -0.00426 0.02211 A4 0.00017 -0.00144 -0.00546 0.00573 0.01347 A5 -0.00420 -0.00259 -0.00002 0.00009 0.00256 A6 0.00008 0.00005 0.00006 -0.00176 0.00301 D1 -0.00052 -0.00229 -0.00333 0.00147 -0.00108 D2 0.00057 0.00298 0.00340 -0.00103 0.00009 D3 0.00024 0.00064 -0.00218 -0.01391 -0.00665 A5 A6 D1 D2 D3 A5 0.00872 A6 0.00016 0.00336 D1 -0.00044 -0.00074 0.00240 D2 0.00035 -0.00004 -0.00121 0.00203 D3 0.00294 -0.00075 -0.00028 0.00065 0.01613 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00175 0.00259 0.00914 0.01348 Eigenvalues --- 0.11173 0.14981 0.24320 0.54397 0.54667 Eigenvalues --- 0.567741000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.82290689D-04 Quartic linear search produced a step of 0.00400. Iteration 1 RMS(Cart)= 0.00022122 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.00933 -0.00193 -0.00000 0.00000 0.00000 6.00933 R2 1.81881 0.00001 0.00000 0.00001 0.00001 1.81882 R3 1.83289 -0.00099 -0.00011 -0.00000 -0.00012 1.83278 R4 1.82113 -0.00000 -0.00000 -0.00001 -0.00001 1.82112 R5 1.82113 -0.00000 -0.00000 -0.00001 -0.00001 1.82112 R6 4.17858 -0.00093 0.00011 -0.00002 0.00009 4.17867 A1 1.83211 0.00000 -0.00000 0.00004 0.00004 1.83215 A2 1.84030 -0.00000 -0.00000 -0.00002 -0.00002 1.84028 A3 1.95411 0.00000 0.00001 0.00027 0.00027 1.95439 A4 1.95388 0.00000 0.00001 0.00019 0.00020 1.95407 A5 3.19959 0.00007 -0.00001 -0.00032 -0.00034 3.19926 A6 3.14165 0.00000 -0.00000 0.00015 0.00015 3.14181 D1 2.11638 0.00000 -0.00000 -0.00042 -0.00043 2.11595 D2 -2.11647 -0.00000 0.00001 -0.00008 -0.00007 -2.11654 D3 2.12897 0.00000 0.00001 0.00043 0.00044 2.12941 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000353 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-1.838447D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.18 -DE/DX = -0.0019 ! ! R2 R(1,5) 0.9625 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9699 -DE/DX = -0.001 ! ! R4 R(2,3) 0.9637 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9637 -DE/DX = 0.0 ! ! R6 R(2,6) 2.2112 -DE/DX = -0.0009 ! ! A1 A(5,1,6) 104.9721 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.4414 -DE/DX = 0.0 ! ! A3 A(3,2,6) 111.9625 -DE/DX = 0.0 ! ! A4 A(4,2,6) 111.9488 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 183.3232 -DE/DX = 0.0001 ! ! A6 L(1,6,2,5,-2) 180.0036 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 121.2594 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -121.2646 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 121.9812 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01034476 RMS(Int)= 0.00844654 Iteration 2 RMS(Cart)= 0.00000903 RMS(Int)= 0.00844653 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00844653 Iteration 1 RMS(Cart)= 0.00344613 RMS(Int)= 0.00281223 Iteration 2 RMS(Cart)= 0.00114764 RMS(Int)= 0.00310888 Iteration 3 RMS(Cart)= 0.00038214 RMS(Int)= 0.00332108 Iteration 4 RMS(Cart)= 0.00012724 RMS(Int)= 0.00340152 Iteration 5 RMS(Cart)= 0.00004237 RMS(Int)= 0.00342928 Iteration 6 RMS(Cart)= 0.00001411 RMS(Int)= 0.00343862 Iteration 7 RMS(Cart)= 0.00000470 RMS(Int)= 0.00344175 Iteration 8 RMS(Cart)= 0.00000156 RMS(Int)= 0.00344279 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.00344314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.029780 -0.054477 -0.270411 2 8 0 0.025733 0.041411 2.937676 3 1 0 0.928379 0.037674 3.275200 4 1 0 -0.370081 0.853609 3.272896 5 1 0 -0.523411 -0.841208 -0.522893 6 1 0 -0.032882 -0.057272 0.714408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.209999 0.000000 3 H 3.673951 0.963694 0.000000 4 H 3.673615 0.963695 1.533543 0.000000 5 H 0.962479 3.613324 4.160004 4.159799 0.000000 6 H 0.984827 2.226229 2.736913 2.736653 1.544696 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.4840868 5.3001701 5.2981876 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 34.7401416439 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= 78 RedAO= T EigKep= 1.76D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001947 -0.002842 -0.003857 Rot= 1.000000 0.000443 -0.000295 -0.000019 Ang= 0.06 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.926473435 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0035 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 0.000371466 0.000627786 0.016359283 2 8 -0.000049257 -0.000084725 -0.003028290 3 1 0.000008351 -0.000008634 -0.000006355 4 1 -0.000011194 0.000004065 -0.000006205 5 1 -0.000131795 -0.000209314 0.000382576 6 1 -0.000187572 -0.000329179 -0.013701009 ------------------------------------------------------------------- Cartesian Forces: Max 0.016359283 RMS 0.005084877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010156536 RMS 0.003264177 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 0.08219 R2 -0.01548 0.54787 R3 0.10949 -0.00451 0.23095 R4 -0.00303 -0.00572 -0.00398 0.55366 R5 -0.00353 -0.00769 -0.00380 0.00817 0.55575 R6 -0.05136 -0.00062 -0.08896 -0.00289 -0.00271 A1 0.01566 0.01816 0.02029 0.00386 0.00429 A2 -0.00725 -0.00327 0.00002 -0.00001 0.00041 A3 0.00059 -0.00004 0.00003 -0.00071 -0.00226 A4 0.00096 0.00042 0.00114 -0.00127 0.00087 A5 0.00378 -0.00104 0.00672 0.00243 0.00264 A6 0.00010 -0.00012 0.00009 0.00001 0.00030 D1 0.00060 0.00203 0.00093 -0.00408 -0.00487 D2 -0.00056 -0.00251 -0.00088 0.00435 0.00522 D3 0.00006 0.00114 0.00130 0.00163 0.00082 R6 A1 A2 A3 A4 R6 0.06895 A1 -0.00526 0.15415 A2 0.00013 -0.00065 0.15569 A3 -0.00023 -0.00205 -0.00426 0.02211 A4 0.00017 -0.00144 -0.00546 0.00573 0.01347 A5 -0.00420 -0.00259 -0.00002 0.00009 0.00256 A6 0.00008 0.00005 0.00006 -0.00176 0.00301 D1 -0.00052 -0.00229 -0.00333 0.00147 -0.00108 D2 0.00057 0.00298 0.00340 -0.00103 0.00009 D3 0.00024 0.00064 -0.00218 -0.01391 -0.00665 A5 A6 D1 D2 D3 A5 0.00872 A6 0.00016 0.00336 D1 -0.00044 -0.00074 0.00240 D2 0.00035 -0.00004 -0.00121 0.00203 D3 0.00294 -0.00075 -0.00028 0.00065 0.01613 ITU= 0 Eigenvalues --- 0.00088 0.00175 0.00259 0.00914 0.01348 Eigenvalues --- 0.11175 0.14981 0.24318 0.54397 0.54667 Eigenvalues --- 0.567741000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.92315959D-04 EMin= 8.82293276D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00680344 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 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 6.06602 -0.00659 0.00000 0.00000 0.00000 6.06602 R2 1.81882 0.00014 0.00000 0.00006 0.00006 1.81888 R3 1.86105 -0.01016 0.00000 -0.02862 -0.02862 1.83244 R4 1.82112 0.00001 0.00000 -0.00005 -0.00005 1.82107 R5 1.82112 0.00001 0.00000 -0.00005 -0.00005 1.82107 R6 4.20696 0.00354 0.00000 0.02865 0.02865 4.23561 A1 1.83215 -0.00079 0.00000 -0.00037 -0.00037 1.83178 A2 1.84019 -0.00001 0.00000 -0.00011 -0.00011 1.84008 A3 1.95440 -0.00000 0.00000 0.00045 0.00045 1.95484 A4 1.95404 -0.00002 0.00000 0.00052 0.00052 1.95456 A5 3.19724 -0.00023 0.00000 0.00074 0.00074 3.19798 A6 3.14180 -0.00000 0.00000 -0.00007 -0.00007 3.14173 D1 2.11584 -0.00003 0.00000 -0.00023 -0.00023 2.11561 D2 -2.11643 0.00003 0.00000 0.00028 0.00028 -2.11615 D3 2.12934 -0.00002 0.00000 0.00078 0.00077 2.13012 Item Value Threshold Converged? Maximum Force 0.006870 0.000450 NO RMS Force 0.002602 0.000300 NO Maximum Displacement 0.023999 0.001800 NO RMS Displacement 0.006803 0.001200 NO Predicted change in Energy=-1.964788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.029783 -0.054527 -0.267966 2 8 0 0.025923 0.041744 2.940107 3 1 0 0.928406 0.037822 3.277989 4 1 0 -0.369965 0.853700 3.275750 5 1 0 -0.523418 -0.841211 -0.520713 6 1 0 -0.033205 -0.057790 0.701708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.210000 0.000000 3 H 3.674296 0.963668 0.000000 4 H 3.674034 0.963668 1.533437 0.000000 5 H 0.962511 3.613676 4.160604 4.160457 0.000000 6 H 0.969685 2.241391 2.751556 2.751348 1.532438 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.5628851 5.2988006 5.2967902 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 34.7948033279 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= 78 RedAO= T EigKep= 1.74D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000024 -0.000021 0.003224 Rot= 1.000000 0.000039 -0.000019 0.000007 Ang= 0.01 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.926672921 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 0.000038983 0.000069314 0.002944671 2 8 -0.000056003 -0.000095533 -0.002955476 3 1 0.000003209 -0.000001323 0.000001322 4 1 -0.000002424 0.000002678 0.000001314 5 1 0.000001749 0.000002530 -0.000003393 6 1 0.000014485 0.000022334 0.000011562 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955476 RMS 0.000983910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001966461 RMS 0.000621730 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= -1.99D-04 DEPred=-1.96D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 4.7036D-01 1.2155D-01 Trust test= 1.02D+00 RLast= 4.05D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08240 R2 -0.01551 0.54788 R3 0.10981 -0.00455 0.23142 R4 -0.00298 -0.00572 -0.00389 0.55366 R5 -0.00348 -0.00769 -0.00372 0.00817 0.55575 R6 -0.05155 -0.00060 -0.08923 -0.00293 -0.00275 A1 0.01575 0.01815 0.02046 0.00387 0.00430 A2 -0.00729 -0.00326 -0.00007 -0.00001 0.00041 A3 0.00057 -0.00003 -0.00000 -0.00071 -0.00226 A4 0.00094 0.00042 0.00110 -0.00127 0.00087 A5 0.00345 -0.00103 0.00606 0.00243 0.00265 A6 0.00010 -0.00012 0.00010 0.00001 0.00030 D1 0.00054 0.00203 0.00080 -0.00408 -0.00486 D2 -0.00050 -0.00251 -0.00076 0.00435 0.00522 D3 0.00004 0.00114 0.00127 0.00164 0.00082 R6 A1 A2 A3 A4 R6 0.06911 A1 -0.00535 0.15418 A2 0.00018 -0.00066 0.15569 A3 -0.00022 -0.00206 -0.00426 0.02211 A4 0.00020 -0.00144 -0.00546 0.00573 0.01347 A5 -0.00388 -0.00264 -0.00002 0.00009 0.00256 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00046 -0.00230 -0.00333 0.00147 -0.00108 D2 0.00052 0.00299 0.00341 -0.00103 0.00009 D3 0.00025 0.00064 -0.00218 -0.01391 -0.00665 A5 A6 D1 D2 D3 A5 0.00867 A6 0.00016 0.00336 D1 -0.00045 -0.00074 0.00240 D2 0.00036 -0.00004 -0.00121 0.00203 D3 0.00294 -0.00075 -0.00028 0.00065 0.01613 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00175 0.00259 0.00914 0.01348 Eigenvalues --- 0.11174 0.14978 0.24375 0.54397 0.54667 Eigenvalues --- 0.567741000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.49262066D-07 EMin= 8.82291990D-04 Quartic linear search produced a step of -0.00088. Iteration 1 RMS(Cart)= 0.00246397 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.06602 -0.00197 -0.00000 0.00000 -0.00000 6.06602 R2 1.81888 -0.00000 -0.00000 -0.00000 -0.00000 1.81888 R3 1.83244 -0.00098 0.00003 -0.00001 0.00002 1.83246 R4 1.82107 0.00000 0.00000 0.00000 0.00000 1.82107 R5 1.82107 0.00000 0.00000 0.00000 0.00000 1.82107 R6 4.23561 -0.00099 -0.00003 -0.00035 -0.00036 4.23525 A1 1.83178 0.00001 0.00000 -0.00008 -0.00008 1.83170 A2 1.84008 0.00000 0.00000 0.00005 0.00005 1.84013 A3 1.95484 -0.00000 -0.00000 0.00150 0.00150 1.95634 A4 1.95456 0.00000 -0.00000 0.00148 0.00148 1.95603 A5 3.19798 0.00004 -0.00000 -0.00498 -0.00498 3.19300 A6 3.14173 0.00000 0.00000 0.00005 0.00005 3.14178 D1 2.11561 0.00000 0.00000 -0.00162 -0.00162 2.11399 D2 -2.11615 -0.00000 -0.00000 0.00142 0.00142 -2.11473 D3 2.13012 0.00000 -0.00000 0.00273 0.00272 2.13284 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005143 0.001800 NO RMS Displacement 0.002464 0.001200 NO Predicted change in Energy=-6.021470D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.030050 -0.054885 -0.269202 2 8 0 0.026184 0.042159 2.938837 3 1 0 0.927922 0.037015 3.278688 4 1 0 -0.370456 0.852940 3.276430 5 1 0 -0.524140 -0.842422 -0.518369 6 1 0 -0.031500 -0.055069 0.700492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.210000 0.000000 3 H 3.676096 0.963669 0.000000 4 H 3.675803 0.963669 1.533468 0.000000 5 H 0.962509 3.610764 4.159271 4.159131 0.000000 6 H 0.969695 2.241199 2.752466 2.752241 1.532397 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.6282334 5.2987146 5.2966597 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 34.7947090364 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= 78 RedAO= T EigKep= 1.74D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000299 -0.000386 -0.001659 Rot= 1.000000 0.000080 -0.000055 -0.000006 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.926672986 A.U. after 7 cycles NFock= 7 Conv=0.43D-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 0.000052886 0.000090936 0.002953859 2 8 -0.000051405 -0.000088344 -0.002950568 3 1 0.000000234 -0.000000292 0.000000309 4 1 -0.000000269 0.000000356 0.000000235 5 1 0.000000044 -0.000000037 -0.000000629 6 1 -0.000001491 -0.000002618 -0.000003206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953859 RMS 0.000984679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001969960 RMS 0.000622814 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= -6.51D-08 DEPred=-6.02D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.44D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08243 R2 -0.01552 0.54788 R3 0.10987 -0.00458 0.23154 R4 -0.00297 -0.00572 -0.00388 0.55365 R5 -0.00347 -0.00769 -0.00370 0.00816 0.55574 R6 -0.05160 -0.00056 -0.08935 -0.00297 -0.00279 A1 0.01578 0.01815 0.02048 0.00383 0.00427 A2 -0.00729 -0.00328 -0.00003 0.00003 0.00045 A3 0.00057 -0.00004 0.00002 -0.00070 -0.00225 A4 0.00094 0.00042 0.00110 -0.00126 0.00088 A5 0.00331 -0.00099 0.00588 0.00251 0.00272 A6 0.00010 -0.00012 0.00010 0.00001 0.00030 D1 0.00053 0.00203 0.00081 -0.00406 -0.00484 D2 -0.00049 -0.00251 -0.00076 0.00433 0.00519 D3 0.00004 0.00115 0.00126 0.00163 0.00081 R6 A1 A2 A3 A4 R6 0.06923 A1 -0.00541 0.15409 A2 0.00015 -0.00058 0.15567 A3 -0.00023 -0.00203 -0.00427 0.02210 A4 0.00019 -0.00143 -0.00547 0.00573 0.01347 A5 -0.00353 -0.00244 -0.00031 -0.00003 0.00250 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00044 -0.00225 -0.00336 0.00146 -0.00109 D2 0.00050 0.00294 0.00344 -0.00101 0.00010 D3 0.00027 0.00063 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00838 A6 0.00017 0.00336 D1 -0.00062 -0.00074 0.00237 D2 0.00052 -0.00004 -0.00118 0.00200 D3 0.00300 -0.00075 -0.00027 0.00064 0.01613 ITU= 0 1 0 Eigenvalues --- 0.00088 0.00174 0.00248 0.00899 0.01346 Eigenvalues --- 0.11179 0.14967 0.24393 0.54397 0.54667 Eigenvalues --- 0.567721000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.19055518D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85326 0.14674 Iteration 1 RMS(Cart)= 0.00037673 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000021 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 6.06602 -0.00197 0.00000 0.00000 0.00000 6.06602 R2 1.81888 0.00000 0.00000 -0.00000 0.00000 1.81888 R3 1.83246 -0.00098 -0.00000 -0.00000 -0.00001 1.83245 R4 1.82107 0.00000 -0.00000 0.00000 0.00000 1.82107 R5 1.82107 0.00000 -0.00000 0.00000 0.00000 1.82107 R6 4.23525 -0.00098 0.00005 0.00000 0.00006 4.23531 A1 1.83170 0.00000 0.00001 0.00001 0.00003 1.83172 A2 1.84013 0.00000 -0.00001 0.00000 -0.00000 1.84012 A3 1.95634 -0.00000 -0.00022 0.00002 -0.00020 1.95614 A4 1.95603 0.00000 -0.00022 0.00002 -0.00019 1.95584 A5 3.19300 0.00007 0.00073 0.00004 0.00077 3.19377 A6 3.14178 0.00000 -0.00001 -0.00001 -0.00001 3.14176 D1 2.11399 0.00000 0.00024 -0.00006 0.00018 2.11417 D2 -2.11473 -0.00000 -0.00021 -0.00004 -0.00025 -2.11498 D3 2.13284 0.00000 -0.00040 0.00004 -0.00036 2.13248 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000783 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-5.067162D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.21 -DE/DX = -0.002 ! ! R2 R(1,5) 0.9625 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9697 -DE/DX = -0.001 ! ! R4 R(2,3) 0.9637 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9637 -DE/DX = 0.0 ! ! R6 R(2,6) 2.2412 -DE/DX = -0.001 ! ! A1 A(5,1,6) 104.9484 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.4316 -DE/DX = 0.0 ! ! A3 A(3,2,6) 112.0902 -DE/DX = 0.0 ! ! A4 A(4,2,6) 112.0725 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 182.9452 -DE/DX = 0.0001 ! ! A6 L(1,6,2,5,-2) 180.0106 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 121.1226 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -121.165 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 122.2029 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01035979 RMS(Int)= 0.00844725 Iteration 2 RMS(Cart)= 0.00000844 RMS(Int)= 0.00844725 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00844725 Iteration 1 RMS(Cart)= 0.00345181 RMS(Int)= 0.00281308 Iteration 2 RMS(Cart)= 0.00114974 RMS(Int)= 0.00310985 Iteration 3 RMS(Cart)= 0.00038292 RMS(Int)= 0.00332218 Iteration 4 RMS(Cart)= 0.00012752 RMS(Int)= 0.00340268 Iteration 5 RMS(Cart)= 0.00004247 RMS(Int)= 0.00343047 Iteration 6 RMS(Cart)= 0.00001414 RMS(Int)= 0.00343983 Iteration 7 RMS(Cart)= 0.00000471 RMS(Int)= 0.00344296 Iteration 8 RMS(Cart)= 0.00000157 RMS(Int)= 0.00344400 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.00344435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.031848 -0.057769 -0.286694 2 8 0 0.027466 0.044225 2.951156 3 1 0 0.929502 0.039599 3.290226 4 1 0 -0.368828 0.855507 3.287953 5 1 0 -0.526222 -0.845799 -0.533732 6 1 0 -0.032111 -0.056025 0.697966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.239999 0.000000 3 H 3.705136 0.963669 0.000000 4 H 3.704825 0.963670 1.533418 0.000000 5 H 0.962509 3.639115 4.186372 4.186226 0.000000 6 H 0.984661 2.256207 2.766525 2.766280 1.544333 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.5416141 5.2048735 5.2029490 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 34.5846521133 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= 78 RedAO= T EigKep= 1.78D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001752 -0.002772 -0.003430 Rot= 1.000000 0.000420 -0.000266 -0.000001 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.926303402 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0035 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 0.000414145 0.000696201 0.016460350 2 8 -0.000053320 -0.000091617 -0.003099176 3 1 0.000006792 -0.000007665 -0.000005491 4 1 -0.000009766 0.000003093 -0.000005380 5 1 -0.000130965 -0.000207880 0.000383465 6 1 -0.000226886 -0.000392132 -0.013733767 ------------------------------------------------------------------- Cartesian Forces: Max 0.016460350 RMS 0.005111233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010201371 RMS 0.003280604 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 0.08243 R2 -0.01552 0.54788 R3 0.10987 -0.00458 0.23154 R4 -0.00297 -0.00572 -0.00388 0.55365 R5 -0.00347 -0.00769 -0.00370 0.00816 0.55574 R6 -0.05160 -0.00056 -0.08935 -0.00297 -0.00279 A1 0.01578 0.01815 0.02048 0.00383 0.00427 A2 -0.00729 -0.00328 -0.00003 0.00003 0.00045 A3 0.00057 -0.00004 0.00002 -0.00070 -0.00225 A4 0.00094 0.00042 0.00110 -0.00126 0.00088 A5 0.00331 -0.00099 0.00588 0.00251 0.00272 A6 0.00010 -0.00012 0.00010 0.00001 0.00030 D1 0.00053 0.00203 0.00081 -0.00406 -0.00484 D2 -0.00049 -0.00251 -0.00076 0.00433 0.00519 D3 0.00004 0.00115 0.00126 0.00163 0.00081 R6 A1 A2 A3 A4 R6 0.06923 A1 -0.00541 0.15409 A2 0.00015 -0.00058 0.15567 A3 -0.00023 -0.00203 -0.00427 0.02210 A4 0.00019 -0.00143 -0.00547 0.00573 0.01347 A5 -0.00353 -0.00244 -0.00031 -0.00003 0.00250 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00044 -0.00225 -0.00336 0.00146 -0.00109 D2 0.00050 0.00294 0.00344 -0.00101 0.00010 D3 0.00027 0.00063 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00838 A6 0.00017 0.00336 D1 -0.00062 -0.00074 0.00237 D2 0.00052 -0.00004 -0.00118 0.00200 D3 0.00300 -0.00075 -0.00027 0.00064 0.01613 ITU= 0 Eigenvalues --- 0.00088 0.00174 0.00248 0.00899 0.01346 Eigenvalues --- 0.11180 0.14967 0.24393 0.54397 0.54667 Eigenvalues --- 0.567721000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.92967592D-04 EMin= 8.82234021D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00723137 RMS(Int)= 0.00000786 Iteration 2 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.12271 -0.00665 0.00000 0.00000 0.00000 6.12271 R2 1.81888 0.00014 0.00000 0.00005 0.00005 1.81893 R3 1.86074 -0.01020 0.00000 -0.02859 -0.02859 1.83215 R4 1.82107 0.00000 0.00000 -0.00005 -0.00005 1.82103 R5 1.82107 0.00000 0.00000 -0.00005 -0.00005 1.82103 R6 4.26361 0.00353 0.00000 0.02845 0.02845 4.29207 A1 1.83172 -0.00079 0.00000 -0.00037 -0.00037 1.83135 A2 1.84004 -0.00001 0.00000 -0.00008 -0.00008 1.83996 A3 1.95615 -0.00000 0.00000 0.00128 0.00128 1.95743 A4 1.95581 -0.00002 0.00000 0.00136 0.00136 1.95717 A5 3.19193 -0.00021 0.00000 -0.00197 -0.00197 3.18996 A6 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 2.11407 -0.00003 0.00000 -0.00112 -0.00111 2.11295 D2 -2.11488 0.00003 0.00000 0.00109 0.00109 -2.11379 D3 2.13242 -0.00002 0.00000 0.00230 0.00230 2.13472 Item Value Threshold Converged? Maximum Force 0.006884 0.000450 NO RMS Force 0.002608 0.000300 NO Maximum Displacement 0.025249 0.001800 NO RMS Displacement 0.007231 0.001200 NO Predicted change in Energy=-1.968027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.031991 -0.058005 -0.284923 2 8 0 0.027801 0.044792 2.952894 3 1 0 0.929265 0.039311 3.293399 4 1 0 -0.368984 0.855182 3.291187 5 1 0 -0.526617 -0.846434 -0.530287 6 1 0 -0.031515 -0.055107 0.684604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.240000 0.000000 3 H 3.706463 0.963645 0.000000 4 H 3.706216 0.963645 1.533330 0.000000 5 H 0.962538 3.637886 4.186253 4.186169 0.000000 6 H 0.969531 2.271263 2.781694 2.781508 1.532085 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.6571110 5.2034772 5.2015017 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 34.6396233507 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= 78 RedAO= T EigKep= 1.76D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000129 -0.000214 0.002319 Rot= 1.000000 0.000082 -0.000048 0.000004 Ang= 0.01 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.926503533 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 0.000051155 0.000088127 0.003033307 2 8 -0.000056997 -0.000097887 -0.003021101 3 1 0.000000398 -0.000000608 0.000000463 4 1 -0.000000730 0.000000397 0.000000186 5 1 0.000000234 0.000000344 -0.000002603 6 1 0.000005939 0.000009626 -0.000010253 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033307 RMS 0.001009716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002019060 RMS 0.000638363 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= -2.00D-04 DEPred=-1.97D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 4.7036D-01 1.2157D-01 Trust test= 1.02D+00 RLast= 4.05D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08256 R2 -0.01552 0.54788 R3 0.11006 -0.00457 0.23181 R4 -0.00296 -0.00572 -0.00386 0.55365 R5 -0.00346 -0.00770 -0.00369 0.00816 0.55574 R6 -0.05167 -0.00057 -0.08944 -0.00298 -0.00280 A1 0.01585 0.01815 0.02060 0.00383 0.00427 A2 -0.00733 -0.00328 -0.00012 0.00003 0.00045 A3 0.00055 -0.00004 -0.00003 -0.00070 -0.00225 A4 0.00091 0.00042 0.00105 -0.00126 0.00088 A5 0.00315 -0.00099 0.00556 0.00251 0.00272 A6 0.00010 -0.00012 0.00010 0.00001 0.00030 D1 0.00049 0.00203 0.00072 -0.00406 -0.00484 D2 -0.00045 -0.00251 -0.00068 0.00433 0.00519 D3 0.00002 0.00115 0.00123 0.00163 0.00081 R6 A1 A2 A3 A4 R6 0.06926 A1 -0.00547 0.15411 A2 0.00020 -0.00059 0.15567 A3 -0.00021 -0.00203 -0.00427 0.02210 A4 0.00022 -0.00143 -0.00547 0.00573 0.01347 A5 -0.00337 -0.00246 -0.00031 -0.00004 0.00250 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00040 -0.00225 -0.00336 0.00146 -0.00109 D2 0.00046 0.00295 0.00344 -0.00101 0.00010 D3 0.00028 0.00062 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00837 A6 0.00017 0.00336 D1 -0.00062 -0.00074 0.00237 D2 0.00052 -0.00004 -0.00117 0.00200 D3 0.00300 -0.00075 -0.00027 0.00064 0.01613 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00174 0.00248 0.00899 0.01346 Eigenvalues --- 0.11182 0.14965 0.24416 0.54397 0.54667 Eigenvalues --- 0.567721000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.47650938D-08 EMin= 8.82233396D-04 Quartic linear search produced a step of 0.00076. Iteration 1 RMS(Cart)= 0.00104025 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.12271 -0.00202 0.00000 0.00000 0.00000 6.12271 R2 1.81893 0.00000 0.00000 -0.00000 -0.00000 1.81893 R3 1.83215 -0.00101 -0.00002 -0.00000 -0.00002 1.83213 R4 1.82103 0.00000 -0.00000 -0.00000 -0.00000 1.82102 R5 1.82103 0.00000 -0.00000 -0.00000 -0.00000 1.82102 R6 4.29207 -0.00100 0.00002 -0.00013 -0.00010 4.29196 A1 1.83135 0.00000 -0.00000 -0.00002 -0.00002 1.83133 A2 1.83996 0.00000 -0.00000 0.00002 0.00002 1.83998 A3 1.95743 -0.00000 0.00000 0.00065 0.00065 1.95808 A4 1.95717 0.00000 0.00000 0.00063 0.00063 1.95780 A5 3.18996 0.00005 -0.00000 -0.00209 -0.00209 3.18787 A6 3.14176 -0.00000 0.00000 -0.00001 -0.00001 3.14175 D1 2.11295 0.00000 -0.00000 -0.00068 -0.00068 2.11227 D2 -2.11379 -0.00000 0.00000 0.00063 0.00063 -2.11316 D3 2.13472 0.00000 0.00000 0.00118 0.00119 2.13590 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002168 0.001800 NO RMS Displacement 0.001040 0.001200 YES Predicted change in Energy=-9.252239D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.032102 -0.058169 -0.285440 2 8 0 0.027919 0.044974 2.952362 3 1 0 0.929062 0.038974 3.293705 4 1 0 -0.369192 0.854858 3.291481 5 1 0 -0.526924 -0.846940 -0.529303 6 1 0 -0.030804 -0.053960 0.684070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.240000 0.000000 3 H 3.707230 0.963645 0.000000 4 H 3.706968 0.963645 1.533341 0.000000 5 H 0.962538 3.636668 4.185706 4.185617 0.000000 6 H 0.969519 2.271208 2.782118 2.781915 1.532066 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.6870735 5.2034340 5.2014393 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 34.6396275970 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= 78 RedAO= T EigKep= 1.76D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000121 -0.000176 -0.000695 Rot= 1.000000 0.000036 -0.000024 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.926503543 A.U. after 6 cycles NFock= 6 Conv=0.60D-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 0.000056672 0.000096980 0.003020870 2 8 -0.000055685 -0.000095595 -0.003019416 3 1 -0.000000067 -0.000000234 0.000000162 4 1 -0.000000182 0.000000110 0.000000003 5 1 0.000000145 0.000000233 -0.000000120 6 1 -0.000000884 -0.000001494 -0.000001499 ------------------------------------------------------------------- Cartesian Forces: Max 0.003020870 RMS 0.001007400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002015522 RMS 0.000637245 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= -9.69D-09 DEPred=-9.25D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.74D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08254 R2 -0.01555 0.54789 R3 0.11003 -0.00462 0.23175 R4 -0.00294 -0.00572 -0.00383 0.55364 R5 -0.00344 -0.00769 -0.00366 0.00815 0.55573 R6 -0.05158 -0.00055 -0.08928 -0.00300 -0.00282 A1 0.01589 0.01818 0.02067 0.00381 0.00425 A2 -0.00735 -0.00328 -0.00016 0.00003 0.00045 A3 0.00053 -0.00004 -0.00006 -0.00070 -0.00225 A4 0.00090 0.00042 0.00103 -0.00126 0.00088 A5 0.00310 -0.00107 0.00547 0.00255 0.00277 A6 0.00010 -0.00012 0.00009 0.00001 0.00030 D1 0.00047 0.00202 0.00069 -0.00405 -0.00483 D2 -0.00043 -0.00250 -0.00064 0.00432 0.00519 D3 0.00005 0.00114 0.00128 0.00162 0.00081 R6 A1 A2 A3 A4 R6 0.06914 A1 -0.00559 0.15404 A2 0.00022 -0.00056 0.15566 A3 -0.00020 -0.00200 -0.00427 0.02210 A4 0.00023 -0.00142 -0.00547 0.00573 0.01347 A5 -0.00311 -0.00235 -0.00038 -0.00010 0.00247 A6 0.00008 0.00005 0.00006 -0.00176 0.00301 D1 -0.00037 -0.00223 -0.00337 0.00145 -0.00109 D2 0.00042 0.00292 0.00345 -0.00101 0.00011 D3 0.00026 0.00059 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00824 A6 0.00016 0.00336 D1 -0.00067 -0.00074 0.00236 D2 0.00059 -0.00004 -0.00117 0.00199 D3 0.00309 -0.00075 -0.00027 0.00064 0.01613 ITU= 0 1 0 Eigenvalues --- 0.00088 0.00174 0.00241 0.00896 0.01346 Eigenvalues --- 0.11184 0.14951 0.24394 0.54398 0.54667 Eigenvalues --- 0.567721000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.19276944D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81137 0.18863 Iteration 1 RMS(Cart)= 0.00020574 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.12271 -0.00202 -0.00000 0.00000 0.00000 6.12271 R2 1.81893 -0.00000 0.00000 -0.00000 -0.00000 1.81893 R3 1.83213 -0.00101 0.00000 -0.00001 -0.00000 1.83212 R4 1.82102 0.00000 0.00000 0.00000 0.00000 1.82102 R5 1.82102 0.00000 0.00000 0.00000 0.00000 1.82103 R6 4.29196 -0.00101 0.00002 0.00001 0.00003 4.29199 A1 1.83133 0.00000 0.00000 0.00001 0.00001 1.83134 A2 1.83998 0.00000 -0.00000 0.00000 -0.00000 1.83998 A3 1.95808 -0.00000 -0.00012 0.00002 -0.00011 1.95797 A4 1.95780 0.00000 -0.00012 0.00001 -0.00011 1.95769 A5 3.18787 0.00006 0.00040 0.00003 0.00042 3.18829 A6 3.14175 0.00000 0.00000 0.00000 0.00001 3.14176 D1 2.11227 0.00000 0.00013 0.00000 0.00013 2.11241 D2 -2.11316 -0.00000 -0.00012 0.00002 -0.00010 -2.11326 D3 2.13590 0.00000 -0.00022 0.00003 -0.00020 2.13571 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-1.666217D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.24 -DE/DX = -0.002 ! ! R2 R(1,5) 0.9625 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9695 -DE/DX = -0.001 ! ! R4 R(2,3) 0.9636 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9636 -DE/DX = 0.0 ! ! R6 R(2,6) 2.2712 -DE/DX = -0.001 ! ! A1 A(5,1,6) 104.9276 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.4229 -DE/DX = 0.0 ! ! A3 A(3,2,6) 112.1897 -DE/DX = 0.0 ! ! A4 A(4,2,6) 112.1738 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 182.6513 -DE/DX = 0.0001 ! ! A6 L(1,6,2,5,-2) 180.009 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 121.0244 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -121.0751 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 122.3783 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01037575 RMS(Int)= 0.00844800 Iteration 2 RMS(Cart)= 0.00000783 RMS(Int)= 0.00844799 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00844799 Iteration 1 RMS(Cart)= 0.00345770 RMS(Int)= 0.00281387 Iteration 2 RMS(Cart)= 0.00115190 RMS(Int)= 0.00311074 Iteration 3 RMS(Cart)= 0.00038370 RMS(Int)= 0.00332319 Iteration 4 RMS(Cart)= 0.00012781 RMS(Int)= 0.00340375 Iteration 5 RMS(Cart)= 0.00004257 RMS(Int)= 0.00343156 Iteration 6 RMS(Cart)= 0.00001418 RMS(Int)= 0.00344093 Iteration 7 RMS(Cart)= 0.00000472 RMS(Int)= 0.00344406 Iteration 8 RMS(Cart)= 0.00000157 RMS(Int)= 0.00344511 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.00344545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.033915 -0.061093 -0.302981 2 8 0 0.029229 0.047072 2.964619 3 1 0 0.930625 0.041533 3.305304 4 1 0 -0.367597 0.857386 3.303047 5 1 0 -0.529055 -0.850355 -0.544602 6 1 0 -0.031328 -0.054806 0.681489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.269999 0.000000 3 H 3.736388 0.963645 0.000000 4 H 3.736092 0.963645 1.533297 0.000000 5 H 0.962538 3.664927 4.212827 4.212701 0.000000 6 H 0.984494 2.286204 2.796255 2.796021 1.543998 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.6082755 5.1120801 5.1102058 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 34.4320912235 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= 78 RedAO= T EigKep= 1.80D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001737 -0.002770 -0.003504 Rot= 1.000000 0.000419 -0.000265 -0.000001 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.926130113 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0035 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 0.000457439 0.000765306 0.016536938 2 8 -0.000057022 -0.000097768 -0.003148028 3 1 0.000005848 -0.000006906 -0.000004256 4 1 -0.000008719 0.000002537 -0.000004193 5 1 -0.000130131 -0.000206497 0.000384497 6 1 -0.000267415 -0.000456673 -0.013764958 ------------------------------------------------------------------- Cartesian Forces: Max 0.016536938 RMS 0.005132413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010237984 RMS 0.003293758 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 0.08254 R2 -0.01555 0.54789 R3 0.11003 -0.00462 0.23175 R4 -0.00294 -0.00572 -0.00383 0.55364 R5 -0.00344 -0.00769 -0.00366 0.00815 0.55573 R6 -0.05158 -0.00055 -0.08928 -0.00300 -0.00282 A1 0.01589 0.01818 0.02067 0.00381 0.00425 A2 -0.00735 -0.00328 -0.00016 0.00003 0.00045 A3 0.00053 -0.00004 -0.00006 -0.00070 -0.00225 A4 0.00090 0.00042 0.00103 -0.00126 0.00088 A5 0.00310 -0.00107 0.00547 0.00255 0.00277 A6 0.00010 -0.00012 0.00009 0.00001 0.00030 D1 0.00047 0.00202 0.00069 -0.00405 -0.00483 D2 -0.00043 -0.00250 -0.00064 0.00432 0.00519 D3 0.00005 0.00114 0.00128 0.00162 0.00081 R6 A1 A2 A3 A4 R6 0.06914 A1 -0.00559 0.15404 A2 0.00022 -0.00056 0.15566 A3 -0.00020 -0.00200 -0.00427 0.02210 A4 0.00023 -0.00142 -0.00547 0.00573 0.01347 A5 -0.00311 -0.00235 -0.00038 -0.00010 0.00247 A6 0.00008 0.00005 0.00006 -0.00176 0.00301 D1 -0.00037 -0.00223 -0.00337 0.00145 -0.00109 D2 0.00042 0.00292 0.00345 -0.00101 0.00011 D3 0.00026 0.00059 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00824 A6 0.00016 0.00336 D1 -0.00067 -0.00074 0.00236 D2 0.00059 -0.00004 -0.00117 0.00199 D3 0.00309 -0.00075 -0.00027 0.00064 0.01613 ITU= 0 Eigenvalues --- 0.00088 0.00174 0.00241 0.00896 0.01346 Eigenvalues --- 0.11185 0.14951 0.24393 0.54398 0.54667 Eigenvalues --- 0.567721000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.94890840D-04 EMin= 8.82283488D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00713080 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.17940 -0.00669 0.00000 0.00000 0.00000 6.17940 R2 1.81893 0.00014 0.00000 0.00005 0.00005 1.81898 R3 1.86042 -0.01024 0.00000 -0.02867 -0.02867 1.83176 R4 1.82102 0.00000 0.00000 -0.00005 -0.00005 1.82098 R5 1.82103 0.00000 0.00000 -0.00005 -0.00005 1.82098 R6 4.32030 0.00353 0.00000 0.02859 0.02859 4.34889 A1 1.83134 -0.00079 0.00000 -0.00027 -0.00027 1.83107 A2 1.83990 -0.00001 0.00000 -0.00009 -0.00009 1.83981 A3 1.95798 -0.00000 0.00000 0.00127 0.00127 1.95925 A4 1.95766 -0.00001 0.00000 0.00133 0.00132 1.95899 A5 3.18664 -0.00018 0.00000 -0.00115 -0.00115 3.18549 A6 3.14175 -0.00000 0.00000 -0.00005 -0.00005 3.14170 D1 2.11232 -0.00003 0.00000 -0.00086 -0.00086 2.11146 D2 -2.11317 0.00003 0.00000 0.00114 0.00114 -2.11204 D3 2.13565 -0.00002 0.00000 0.00227 0.00227 2.13792 Item Value Threshold Converged? Maximum Force 0.006898 0.000450 NO RMS Force 0.002613 0.000300 NO Maximum Displacement 0.025030 0.001800 NO RMS Displacement 0.007130 0.001200 NO Predicted change in Energy=-1.977691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.033991 -0.061308 -0.301051 2 8 0 0.029591 0.047658 2.966514 3 1 0 0.930466 0.041387 3.308495 4 1 0 -0.367704 0.857151 3.306283 5 1 0 -0.529379 -0.850772 -0.541610 6 1 0 -0.031025 -0.054378 0.668244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.270000 0.000000 3 H 3.737586 0.963621 0.000000 4 H 3.737351 0.963621 1.533207 0.000000 5 H 0.962564 3.664227 4.213123 4.213007 0.000000 6 H 0.969324 2.301333 2.811505 2.811315 1.531779 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.7385544 5.1106449 5.1087140 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 34.4874656666 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= 78 RedAO= T EigKep= 1.78D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000038 -0.000185 0.002528 Rot= 1.000000 0.000081 -0.000043 0.000010 Ang= 0.01 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.926330795 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 0.000054193 0.000093745 0.003047297 2 8 -0.000062372 -0.000106123 -0.003067760 3 1 0.000001252 -0.000000594 0.000000168 4 1 -0.000000997 0.000001183 0.000000170 5 1 0.000000354 0.000000391 -0.000000532 6 1 0.000007570 0.000011398 0.000020658 ------------------------------------------------------------------- Cartesian Forces: Max 0.003067760 RMS 0.001019931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002040052 RMS 0.000645036 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= -2.01D-04 DEPred=-1.98D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 4.7036D-01 1.2190D-01 Trust test= 1.01D+00 RLast= 4.06D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08272 R2 -0.01555 0.54789 R3 0.11034 -0.00463 0.23224 R4 -0.00293 -0.00572 -0.00380 0.55364 R5 -0.00343 -0.00769 -0.00362 0.00815 0.55573 R6 -0.05181 -0.00055 -0.08967 -0.00302 -0.00284 A1 0.01590 0.01818 0.02069 0.00381 0.00425 A2 -0.00736 -0.00328 -0.00017 0.00003 0.00045 A3 0.00054 -0.00004 -0.00005 -0.00070 -0.00225 A4 0.00089 0.00042 0.00101 -0.00126 0.00088 A5 0.00290 -0.00107 0.00507 0.00255 0.00277 A6 0.00010 -0.00012 0.00010 0.00001 0.00030 D1 0.00044 0.00202 0.00064 -0.00405 -0.00483 D2 -0.00041 -0.00250 -0.00059 0.00432 0.00519 D3 0.00001 0.00114 0.00120 0.00162 0.00081 R6 A1 A2 A3 A4 R6 0.06941 A1 -0.00561 0.15404 A2 0.00023 -0.00056 0.15566 A3 -0.00020 -0.00200 -0.00427 0.02210 A4 0.00024 -0.00142 -0.00547 0.00573 0.01347 A5 -0.00292 -0.00239 -0.00038 -0.00010 0.00247 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00034 -0.00223 -0.00337 0.00145 -0.00109 D2 0.00040 0.00292 0.00345 -0.00101 0.00011 D3 0.00030 0.00058 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00822 A6 0.00017 0.00336 D1 -0.00067 -0.00074 0.00236 D2 0.00059 -0.00004 -0.00117 0.00199 D3 0.00308 -0.00075 -0.00027 0.00064 0.01613 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00174 0.00241 0.00896 0.01346 Eigenvalues --- 0.11187 0.14952 0.24465 0.54398 0.54667 Eigenvalues --- 0.567721000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.00373398D-08 EMin= 8.82283113D-04 Quartic linear search produced a step of -0.00140. Iteration 1 RMS(Cart)= 0.00150469 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.17940 -0.00204 -0.00000 0.00000 -0.00000 6.17940 R2 1.81898 -0.00000 -0.00000 -0.00000 -0.00000 1.81898 R3 1.83176 -0.00101 0.00004 -0.00000 0.00004 1.83180 R4 1.82098 0.00000 0.00000 0.00000 0.00000 1.82098 R5 1.82098 0.00000 0.00000 0.00000 0.00000 1.82098 R6 4.34889 -0.00103 -0.00004 -0.00017 -0.00021 4.34868 A1 1.83107 0.00000 0.00000 -0.00007 -0.00007 1.83100 A2 1.83981 0.00000 0.00000 0.00003 0.00003 1.83984 A3 1.95925 -0.00000 -0.00000 0.00088 0.00088 1.96013 A4 1.95899 0.00000 -0.00000 0.00085 0.00085 1.95984 A5 3.18549 0.00004 0.00000 -0.00304 -0.00304 3.18245 A6 3.14170 0.00000 0.00000 0.00007 0.00007 3.14177 D1 2.11146 0.00000 0.00000 -0.00095 -0.00095 2.11051 D2 -2.11204 -0.00000 -0.00000 0.00087 0.00087 -2.11117 D3 2.13792 0.00000 -0.00000 0.00161 0.00160 2.13953 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003126 0.001800 NO RMS Displacement 0.001505 0.001200 NO Predicted change in Energy=-2.032341D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.034159 -0.061530 -0.301793 2 8 0 0.029745 0.047894 2.965750 3 1 0 0.930172 0.040904 3.308895 4 1 0 -0.368007 0.856686 3.306653 5 1 0 -0.529823 -0.851492 -0.540134 6 1 0 -0.029969 -0.052724 0.667503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.270000 0.000000 3 H 3.738649 0.963621 0.000000 4 H 3.738377 0.963622 1.533224 0.000000 5 H 0.962564 3.662408 4.212242 4.212105 0.000000 6 H 0.969345 2.301223 2.812043 2.811834 1.531755 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.7715977 5.1106178 5.1086656 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 34.4873790509 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= 78 RedAO= T EigKep= 1.78D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000186 -0.000237 -0.000997 Rot= 1.000000 0.000046 -0.000033 -0.000005 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.926330817 A.U. after 6 cycles NFock= 6 Conv=0.80D-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 0.000061345 0.000104640 0.003068423 2 8 -0.000059686 -0.000101966 -0.003065381 3 1 -0.000000374 -0.000000073 -0.000000260 4 1 0.000000153 -0.000000134 -0.000000339 5 1 -0.000000240 -0.000000467 -0.000000247 6 1 -0.000001198 -0.000002000 -0.000002196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003068423 RMS 0.001023080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002046937 RMS 0.000647203 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= -2.11D-08 DEPred=-2.03D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.88D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08306 R2 -0.01564 0.54790 R3 0.11096 -0.00482 0.23336 R4 -0.00284 -0.00574 -0.00364 0.55367 R5 -0.00334 -0.00772 -0.00346 0.00818 0.55576 R6 -0.05216 -0.00044 -0.09029 -0.00310 -0.00293 A1 0.01592 0.01817 0.02071 0.00382 0.00425 A2 -0.00738 -0.00328 -0.00021 0.00003 0.00045 A3 0.00053 -0.00004 -0.00007 -0.00070 -0.00225 A4 0.00089 0.00042 0.00101 -0.00126 0.00088 A5 0.00252 -0.00088 0.00455 0.00246 0.00267 A6 0.00011 -0.00013 0.00010 0.00002 0.00030 D1 0.00039 0.00204 0.00055 -0.00406 -0.00485 D2 -0.00035 -0.00252 -0.00050 0.00434 0.00520 D3 0.00003 0.00115 0.00125 0.00163 0.00081 R6 A1 A2 A3 A4 R6 0.06975 A1 -0.00561 0.15404 A2 0.00025 -0.00056 0.15566 A3 -0.00019 -0.00201 -0.00427 0.02210 A4 0.00024 -0.00142 -0.00547 0.00573 0.01347 A5 -0.00267 -0.00234 -0.00034 -0.00007 0.00245 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00029 -0.00223 -0.00337 0.00146 -0.00109 D2 0.00035 0.00292 0.00344 -0.00101 0.00011 D3 0.00027 0.00059 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00785 A6 0.00017 0.00336 D1 -0.00064 -0.00074 0.00237 D2 0.00055 -0.00004 -0.00117 0.00200 D3 0.00298 -0.00075 -0.00027 0.00064 0.01613 ITU= 0 1 0 Eigenvalues --- 0.00088 0.00174 0.00240 0.00874 0.01336 Eigenvalues --- 0.11190 0.14956 0.24589 0.54397 0.54667 Eigenvalues --- 0.567781000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.47554261D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.76890 0.23110 Iteration 1 RMS(Cart)= 0.00033843 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000017 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 6.17940 -0.00205 0.00000 0.00000 0.00000 6.17940 R2 1.81898 0.00000 0.00000 0.00000 0.00000 1.81898 R3 1.83180 -0.00102 -0.00001 0.00001 -0.00000 1.83179 R4 1.82098 -0.00000 -0.00000 0.00000 0.00000 1.82098 R5 1.82098 -0.00000 -0.00000 0.00000 0.00000 1.82098 R6 4.34868 -0.00102 0.00005 -0.00001 0.00004 4.34872 A1 1.83100 0.00000 0.00002 0.00000 0.00002 1.83102 A2 1.83984 0.00000 -0.00001 0.00000 -0.00001 1.83983 A3 1.96013 -0.00000 -0.00020 -0.00002 -0.00023 1.95990 A4 1.95984 0.00000 -0.00020 -0.00001 -0.00021 1.95963 A5 3.18245 0.00006 0.00070 -0.00003 0.00067 3.18312 A6 3.14177 0.00000 -0.00002 -0.00001 -0.00002 3.14175 D1 2.11051 0.00000 0.00022 -0.00002 0.00020 2.11070 D2 -2.11117 -0.00000 -0.00020 -0.00004 -0.00024 -2.11141 D3 2.13953 0.00000 -0.00037 -0.00004 -0.00041 2.13912 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-5.396404D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.27 -DE/DX = -0.002 ! ! R2 R(1,5) 0.9626 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9693 -DE/DX = -0.001 ! ! R4 R(2,3) 0.9636 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9636 -DE/DX = 0.0 ! ! R6 R(2,6) 2.3012 -DE/DX = -0.001 ! ! A1 A(5,1,6) 104.9087 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.415 -DE/DX = 0.0 ! ! A3 A(3,2,6) 112.307 -DE/DX = 0.0 ! ! A4 A(4,2,6) 112.2905 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 182.3409 -DE/DX = 0.0001 ! ! A6 L(1,6,2,5,-2) 180.0104 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 120.9231 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -120.9609 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 122.5858 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01039176 RMS(Int)= 0.00844868 Iteration 2 RMS(Cart)= 0.00000724 RMS(Int)= 0.00844868 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00844868 Iteration 1 RMS(Cart)= 0.00346341 RMS(Int)= 0.00281448 Iteration 2 RMS(Cart)= 0.00115396 RMS(Int)= 0.00311144 Iteration 3 RMS(Cart)= 0.00038445 RMS(Int)= 0.00332398 Iteration 4 RMS(Cart)= 0.00012808 RMS(Int)= 0.00340458 Iteration 5 RMS(Cart)= 0.00004267 RMS(Int)= 0.00343242 Iteration 6 RMS(Cart)= 0.00001421 RMS(Int)= 0.00344180 Iteration 7 RMS(Cart)= 0.00000474 RMS(Int)= 0.00344494 Iteration 8 RMS(Cart)= 0.00000158 RMS(Int)= 0.00344598 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.00344633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.035966 -0.064441 -0.319231 2 8 0 0.031034 0.049974 2.978104 3 1 0 0.931772 0.043514 3.320441 4 1 0 -0.366366 0.859282 3.318194 5 1 0 -0.531879 -0.854824 -0.555654 6 1 0 -0.030636 -0.053768 0.665021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.299999 0.000000 3 H 3.767675 0.963622 0.000000 4 H 3.767398 0.963622 1.533182 0.000000 5 H 0.962565 3.690932 4.239505 4.239370 0.000000 6 H 0.984324 2.316229 2.826119 2.825898 1.543691 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.6908749 5.0216789 5.0198438 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 34.2823124115 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= 78 RedAO= T EigKep= 1.82D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001703 -0.002710 -0.003372 Rot= 1.000000 0.000408 -0.000257 -0.000000 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.925954762 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0035 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 0.000498889 0.000831709 0.016591620 2 8 -0.000060640 -0.000103627 -0.003177110 3 1 0.000004840 -0.000006142 -0.000003266 4 1 -0.000007580 0.000001939 -0.000003203 5 1 -0.000129347 -0.000205248 0.000385584 6 1 -0.000306162 -0.000518630 -0.013793624 ------------------------------------------------------------------- Cartesian Forces: Max 0.016591620 RMS 0.005148707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010266919 RMS 0.003303874 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 0.08306 R2 -0.01564 0.54790 R3 0.11096 -0.00482 0.23336 R4 -0.00284 -0.00574 -0.00364 0.55367 R5 -0.00334 -0.00772 -0.00346 0.00818 0.55576 R6 -0.05216 -0.00044 -0.09029 -0.00310 -0.00293 A1 0.01592 0.01817 0.02071 0.00382 0.00425 A2 -0.00738 -0.00328 -0.00021 0.00003 0.00045 A3 0.00053 -0.00004 -0.00007 -0.00070 -0.00225 A4 0.00089 0.00042 0.00101 -0.00126 0.00088 A5 0.00252 -0.00088 0.00455 0.00246 0.00267 A6 0.00011 -0.00013 0.00010 0.00002 0.00030 D1 0.00039 0.00204 0.00055 -0.00406 -0.00485 D2 -0.00035 -0.00252 -0.00050 0.00434 0.00520 D3 0.00003 0.00115 0.00125 0.00163 0.00081 R6 A1 A2 A3 A4 R6 0.06975 A1 -0.00561 0.15404 A2 0.00025 -0.00056 0.15566 A3 -0.00019 -0.00201 -0.00427 0.02210 A4 0.00024 -0.00142 -0.00547 0.00573 0.01347 A5 -0.00267 -0.00234 -0.00034 -0.00007 0.00245 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00029 -0.00223 -0.00337 0.00146 -0.00109 D2 0.00035 0.00292 0.00344 -0.00101 0.00011 D3 0.00027 0.00059 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00785 A6 0.00017 0.00336 D1 -0.00064 -0.00074 0.00237 D2 0.00055 -0.00004 -0.00117 0.00200 D3 0.00298 -0.00075 -0.00027 0.00064 0.01613 ITU= 0 Eigenvalues --- 0.00088 0.00174 0.00240 0.00874 0.01336 Eigenvalues --- 0.11191 0.14956 0.24589 0.54397 0.54667 Eigenvalues --- 0.567781000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.93307934D-04 EMin= 8.82254556D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00771665 RMS(Int)= 0.00001719 Iteration 2 RMS(Cart)= 0.00001708 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.23610 -0.00672 0.00000 0.00000 -0.00000 6.23609 R2 1.81898 0.00014 0.00000 0.00004 0.00004 1.81902 R3 1.86010 -0.01027 0.00000 -0.02849 -0.02848 1.83162 R4 1.82098 0.00000 0.00000 -0.00004 -0.00004 1.82095 R5 1.82098 0.00000 0.00000 -0.00004 -0.00004 1.82095 R6 4.37704 0.00353 0.00000 0.02827 0.02828 4.40532 A1 1.83102 -0.00079 0.00000 -0.00035 -0.00035 1.83067 A2 1.83977 -0.00001 0.00000 -0.00006 -0.00006 1.83971 A3 1.95991 -0.00000 0.00000 0.00219 0.00219 1.96209 A4 1.95960 -0.00001 0.00000 0.00226 0.00225 1.96186 A5 3.18164 -0.00016 0.00000 -0.00387 -0.00387 3.17777 A6 3.14175 -0.00000 0.00000 0.00006 0.00006 3.14181 D1 2.11062 -0.00002 0.00000 -0.00179 -0.00179 2.10884 D2 -2.11133 0.00002 0.00000 0.00207 0.00207 -2.10926 D3 2.13907 -0.00001 0.00000 0.00398 0.00398 2.14305 Item Value Threshold Converged? Maximum Force 0.006911 0.000450 NO RMS Force 0.002619 0.000300 NO Maximum Displacement 0.026272 0.001800 NO RMS Displacement 0.007715 0.001200 NO Predicted change in Energy=-1.969709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.036186 -0.064857 -0.318023 2 8 0 0.031568 0.050829 2.979251 3 1 0 0.931342 0.042921 3.324033 4 1 0 -0.366772 0.858606 3.321819 5 1 0 -0.532615 -0.855869 -0.551324 6 1 0 -0.029380 -0.051891 0.651119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.299999 0.000000 3 H 3.769921 0.963603 0.000000 4 H 3.769685 0.963603 1.533116 0.000000 5 H 0.962586 3.688545 4.239031 4.238887 0.000000 6 H 0.969253 2.331194 2.841909 2.841739 1.531501 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.8616187 5.0202228 5.0183076 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 34.3376090654 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= 78 RedAO= T EigKep= 1.80D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000187 -0.000386 0.001554 Rot= 1.000000 0.000128 -0.000075 0.000007 Ang= 0.02 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.926155967 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 0.000066174 0.000112377 0.003178241 2 8 -0.000061947 -0.000105894 -0.003090750 3 1 -0.000004191 0.000000451 -0.000001738 4 1 0.000002311 -0.000003416 -0.000002047 5 1 -0.000003238 -0.000005293 -0.000004849 6 1 0.000000892 0.000001774 -0.000078857 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178241 RMS 0.001045954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002091498 RMS 0.000661475 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= -2.01D-04 DEPred=-1.97D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-02 DXNew= 4.7036D-01 1.2220D-01 Trust test= 1.02D+00 RLast= 4.07D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08281 R2 -0.01556 0.54790 R3 0.11050 -0.00465 0.23252 R4 -0.00290 -0.00574 -0.00375 0.55367 R5 -0.00339 -0.00772 -0.00357 0.00818 0.55576 R6 -0.05192 -0.00052 -0.08985 -0.00305 -0.00287 A1 0.01599 0.01818 0.02085 0.00381 0.00424 A2 -0.00739 -0.00328 -0.00023 0.00003 0.00044 A3 0.00053 -0.00004 -0.00006 -0.00070 -0.00225 A4 0.00087 0.00042 0.00098 -0.00126 0.00088 A5 0.00246 -0.00087 0.00443 0.00245 0.00267 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00040 0.00204 0.00056 -0.00406 -0.00485 D2 -0.00036 -0.00252 -0.00051 0.00434 0.00520 D3 -0.00001 0.00115 0.00117 0.00163 0.00081 R6 A1 A2 A3 A4 R6 0.06952 A1 -0.00568 0.15407 A2 0.00026 -0.00056 0.15566 A3 -0.00019 -0.00200 -0.00427 0.02210 A4 0.00025 -0.00142 -0.00547 0.00573 0.01347 A5 -0.00261 -0.00234 -0.00034 -0.00007 0.00245 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00030 -0.00223 -0.00337 0.00146 -0.00109 D2 0.00036 0.00292 0.00345 -0.00101 0.00011 D3 0.00031 0.00058 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00784 A6 0.00017 0.00336 D1 -0.00064 -0.00074 0.00237 D2 0.00055 -0.00004 -0.00117 0.00200 D3 0.00298 -0.00075 -0.00027 0.00064 0.01613 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00174 0.00240 0.00874 0.01336 Eigenvalues --- 0.11195 0.14949 0.24498 0.54397 0.54667 Eigenvalues --- 0.567781000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.82255975D-04 Quartic linear search produced a step of 0.00546. Iteration 1 RMS(Cart)= 0.00019014 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.23609 -0.00209 -0.00000 0.00000 0.00000 6.23610 R2 1.81902 0.00001 0.00000 0.00001 0.00001 1.81903 R3 1.83162 -0.00108 -0.00016 -0.00000 -0.00016 1.83146 R4 1.82095 -0.00000 -0.00000 -0.00001 -0.00001 1.82094 R5 1.82095 -0.00000 -0.00000 -0.00001 -0.00001 1.82094 R6 4.40532 -0.00101 0.00015 0.00002 0.00017 4.40549 A1 1.83067 0.00001 -0.00000 0.00007 0.00007 1.83074 A2 1.83971 0.00000 -0.00000 -0.00001 -0.00001 1.83969 A3 1.96209 -0.00000 0.00001 -0.00021 -0.00020 1.96189 A4 1.96186 0.00000 0.00001 -0.00019 -0.00017 1.96169 A5 3.17777 0.00005 -0.00002 0.00032 0.00030 3.17807 A6 3.14181 -0.00000 0.00000 -0.00010 -0.00009 3.14172 D1 2.10884 0.00000 -0.00001 0.00008 0.00007 2.10891 D2 -2.10926 -0.00000 0.00001 -0.00027 -0.00026 -2.10952 D3 2.14305 0.00000 0.00002 -0.00038 -0.00036 2.14270 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-3.721265D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.3 -DE/DX = -0.0021 ! ! R2 R(1,5) 0.9626 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9693 -DE/DX = -0.0011 ! ! R4 R(2,3) 0.9636 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9636 -DE/DX = 0.0 ! ! R6 R(2,6) 2.3312 -DE/DX = -0.001 ! ! A1 A(5,1,6) 104.8895 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.4074 -DE/DX = 0.0 ! ! A3 A(3,2,6) 112.4195 -DE/DX = 0.0 ! ! A4 A(4,2,6) 112.4062 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 182.0729 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 180.0126 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 120.8275 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -120.8517 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 122.7879 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01040827 RMS(Int)= 0.00844936 Iteration 2 RMS(Cart)= 0.00000665 RMS(Int)= 0.00844936 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00844936 Iteration 1 RMS(Cart)= 0.00346917 RMS(Int)= 0.00281499 Iteration 2 RMS(Cart)= 0.00115602 RMS(Int)= 0.00311202 Iteration 3 RMS(Cart)= 0.00038518 RMS(Int)= 0.00332464 Iteration 4 RMS(Cart)= 0.00012834 RMS(Int)= 0.00340529 Iteration 5 RMS(Cart)= 0.00004276 RMS(Int)= 0.00343315 Iteration 6 RMS(Cart)= 0.00001425 RMS(Int)= 0.00344253 Iteration 7 RMS(Cart)= 0.00000475 RMS(Int)= 0.00344567 Iteration 8 RMS(Cart)= 0.00000158 RMS(Int)= 0.00344672 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.00344707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.038023 -0.067805 -0.335472 2 8 0 0.032858 0.052930 2.991583 3 1 0 0.932922 0.045489 3.335609 4 1 0 -0.365129 0.861187 3.333417 5 1 0 -0.534670 -0.859267 -0.566795 6 1 0 -0.029999 -0.052796 0.648534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.329999 0.000000 3 H 3.799001 0.963599 0.000000 4 H 3.798785 0.963599 1.533070 0.000000 5 H 0.962591 3.717021 4.266283 4.266188 0.000000 6 H 0.984154 2.346275 2.856090 2.855919 1.543410 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.7858473 4.9336027 4.9317991 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 34.1352664215 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= 78 RedAO= T EigKep= 1.85D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001712 -0.002707 -0.003394 Rot= 1.000000 0.000405 -0.000255 0.000000 Ang= 0.05 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.925778348 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0035 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 0.000539372 0.000896877 0.016626563 2 8 -0.000063527 -0.000108504 -0.003189520 3 1 0.000003890 -0.000005734 -0.000002396 4 1 -0.000006827 0.000001245 -0.000002490 5 1 -0.000128296 -0.000203512 0.000386944 6 1 -0.000344611 -0.000580371 -0.013819101 ------------------------------------------------------------------- Cartesian Forces: Max 0.016626563 RMS 0.005160521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010288694 RMS 0.003311216 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 0.08281 R2 -0.01556 0.54790 R3 0.11050 -0.00465 0.23252 R4 -0.00290 -0.00574 -0.00375 0.55367 R5 -0.00339 -0.00772 -0.00357 0.00818 0.55576 R6 -0.05192 -0.00052 -0.08985 -0.00305 -0.00287 A1 0.01599 0.01818 0.02085 0.00381 0.00424 A2 -0.00739 -0.00328 -0.00023 0.00003 0.00044 A3 0.00053 -0.00004 -0.00006 -0.00070 -0.00225 A4 0.00087 0.00042 0.00098 -0.00126 0.00088 A5 0.00246 -0.00087 0.00443 0.00245 0.00267 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00040 0.00204 0.00056 -0.00406 -0.00485 D2 -0.00036 -0.00252 -0.00051 0.00434 0.00520 D3 -0.00001 0.00115 0.00117 0.00163 0.00081 R6 A1 A2 A3 A4 R6 0.06952 A1 -0.00568 0.15407 A2 0.00026 -0.00056 0.15566 A3 -0.00019 -0.00200 -0.00427 0.02210 A4 0.00025 -0.00142 -0.00547 0.00573 0.01347 A5 -0.00261 -0.00234 -0.00034 -0.00007 0.00245 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00030 -0.00223 -0.00337 0.00146 -0.00109 D2 0.00036 0.00292 0.00345 -0.00101 0.00011 D3 0.00031 0.00058 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00784 A6 0.00017 0.00336 D1 -0.00064 -0.00074 0.00237 D2 0.00055 -0.00004 -0.00117 0.00200 D3 0.00298 -0.00075 -0.00027 0.00064 0.01613 ITU= 0 Eigenvalues --- 0.00088 0.00174 0.00240 0.00874 0.01336 Eigenvalues --- 0.11196 0.14949 0.24497 0.54397 0.54667 Eigenvalues --- 0.567781000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.96434042D-04 EMin= 8.82253538D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689184 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.29279 -0.00674 0.00000 0.00000 0.00000 6.29279 R2 1.81903 0.00014 0.00000 0.00005 0.00005 1.81908 R3 1.85978 -0.01029 0.00000 -0.02866 -0.02866 1.83112 R4 1.82094 0.00000 0.00000 -0.00004 -0.00004 1.82090 R5 1.82094 0.00000 0.00000 -0.00004 -0.00004 1.82090 R6 4.43382 0.00354 0.00000 0.02867 0.02867 4.46249 A1 1.83074 -0.00079 0.00000 -0.00018 -0.00018 1.83055 A2 1.83964 -0.00001 0.00000 -0.00011 -0.00011 1.83953 A3 1.96190 -0.00000 0.00000 0.00091 0.00090 1.96280 A4 1.96166 -0.00001 0.00000 0.00096 0.00096 1.96263 A5 3.17677 -0.00014 0.00000 0.00056 0.00056 3.17733 A6 3.14172 -0.00000 0.00000 0.00001 0.00001 3.14173 D1 2.10884 -0.00002 0.00000 -0.00051 -0.00051 2.10833 D2 -2.10945 0.00002 0.00000 0.00063 0.00063 -2.10883 D3 2.14265 -0.00001 0.00000 0.00162 0.00162 2.14427 Item Value Threshold Converged? Maximum Force 0.006923 0.000450 NO RMS Force 0.002624 0.000300 NO Maximum Displacement 0.024268 0.001800 NO RMS Displacement 0.006892 0.001200 NO Predicted change in Energy=-1.985425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.038033 -0.067853 -0.333159 2 8 0 0.033165 0.053435 2.993870 3 1 0 0.932916 0.045588 3.338642 4 1 0 -0.365062 0.861216 3.336488 5 1 0 -0.534707 -0.859277 -0.564657 6 1 0 -0.030321 -0.053371 0.635692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.330000 0.000000 3 H 3.799701 0.963578 0.000000 4 H 3.799529 0.963578 1.532971 0.000000 5 H 0.962616 3.717342 4.267134 4.267060 0.000000 6 H 0.968990 2.361449 2.871159 2.871031 1.531249 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.9080502 4.9322030 4.9303519 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 34.1912970466 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= 78 RedAO= T EigKep= 1.82D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000037 0.000015 0.003041 Rot= 1.000000 0.000054 -0.000030 0.000005 Ang= 0.01 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.925979927 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 0.000056319 0.000096786 0.003099870 2 8 -0.000069519 -0.000118188 -0.003108160 3 1 0.000001471 -0.000001316 0.000000069 4 1 -0.000001820 0.000000980 -0.000000262 5 1 0.000001161 0.000001763 -0.000002173 6 1 0.000012389 0.000019974 0.000010656 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108160 RMS 0.001035532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002070636 RMS 0.000654757 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= -2.02D-04 DEPred=-1.99D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 4.7036D-01 1.2181D-01 Trust test= 1.02D+00 RLast= 4.06D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08295 R2 -0.01558 0.54790 R3 0.11076 -0.00468 0.23296 R4 -0.00288 -0.00574 -0.00371 0.55367 R5 -0.00338 -0.00772 -0.00353 0.00818 0.55576 R6 -0.05208 -0.00051 -0.09013 -0.00307 -0.00289 A1 0.01604 0.01818 0.02096 0.00381 0.00425 A2 -0.00741 -0.00328 -0.00026 0.00003 0.00044 A3 0.00052 -0.00004 -0.00008 -0.00070 -0.00225 A4 0.00085 0.00043 0.00093 -0.00126 0.00088 A5 0.00216 -0.00086 0.00383 0.00246 0.00267 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00035 0.00204 0.00047 -0.00406 -0.00485 D2 -0.00032 -0.00252 -0.00043 0.00434 0.00520 D3 -0.00004 0.00115 0.00111 0.00163 0.00081 R6 A1 A2 A3 A4 R6 0.06968 A1 -0.00574 0.15409 A2 0.00028 -0.00057 0.15566 A3 -0.00019 -0.00201 -0.00427 0.02210 A4 0.00028 -0.00143 -0.00547 0.00573 0.01347 A5 -0.00231 -0.00239 -0.00034 -0.00007 0.00245 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00026 -0.00224 -0.00337 0.00146 -0.00109 D2 0.00031 0.00293 0.00345 -0.00101 0.00011 D3 0.00034 0.00058 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00782 A6 0.00017 0.00336 D1 -0.00065 -0.00074 0.00237 D2 0.00055 -0.00004 -0.00117 0.00200 D3 0.00298 -0.00075 -0.00027 0.00064 0.01613 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00174 0.00240 0.00874 0.01336 Eigenvalues --- 0.11196 0.14948 0.24555 0.54397 0.54667 Eigenvalues --- 0.567781000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.38470595D-07 EMin= 8.82253748D-04 Quartic linear search produced a step of -0.00082. Iteration 1 RMS(Cart)= 0.00255283 RMS(Int)= 0.00000613 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.29279 -0.00207 -0.00000 0.00000 -0.00000 6.29279 R2 1.81908 -0.00000 -0.00000 -0.00000 -0.00000 1.81908 R3 1.83112 -0.00103 0.00002 -0.00001 0.00002 1.83115 R4 1.82090 0.00000 0.00000 -0.00000 -0.00000 1.82090 R5 1.82090 0.00000 0.00000 -0.00000 -0.00000 1.82090 R6 4.46249 -0.00104 -0.00002 -0.00023 -0.00024 4.46225 A1 1.83055 0.00000 0.00000 -0.00009 -0.00009 1.83047 A2 1.83953 0.00000 0.00000 0.00005 0.00005 1.83957 A3 1.96280 -0.00000 -0.00000 0.00146 0.00146 1.96426 A4 1.96263 -0.00000 -0.00000 0.00142 0.00142 1.96404 A5 3.17733 0.00002 -0.00000 -0.00515 -0.00515 3.17218 A6 3.14173 -0.00000 -0.00000 0.00001 0.00001 3.14174 D1 2.10833 0.00000 0.00000 -0.00161 -0.00161 2.10672 D2 -2.10883 -0.00000 -0.00000 0.00148 0.00148 -2.10734 D3 2.14427 0.00000 -0.00000 0.00268 0.00268 2.14695 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005334 0.001800 NO RMS Displacement 0.002553 0.001200 NO Predicted change in Energy=-5.263230D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.038314 -0.068259 -0.334391 2 8 0 0.033420 0.053830 2.992597 3 1 0 0.932422 0.044772 3.339286 4 1 0 -0.365566 0.860432 3.337102 5 1 0 -0.535445 -0.860489 -0.562118 6 1 0 -0.028559 -0.050549 0.634399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.330000 0.000000 3 H 3.801448 0.963577 0.000000 4 H 3.801240 0.963577 1.532997 0.000000 5 H 0.962615 3.714240 4.265570 4.265483 0.000000 6 H 0.969000 2.361321 2.872105 2.871945 1.531205 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.9606360 4.9321705 4.9302884 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 34.1912709847 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= 78 RedAO= T EigKep= 1.82D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000305 -0.000433 -0.001659 Rot= 1.000000 0.000080 -0.000054 -0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.925979984 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 0.000068277 0.000115722 0.003110196 2 8 -0.000066101 -0.000112635 -0.003105533 3 1 -0.000000098 -0.000000423 -0.000000177 4 1 -0.000000370 -0.000000059 -0.000000355 5 1 0.000000164 0.000000284 -0.000000489 6 1 -0.000001873 -0.000002888 -0.000003642 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110196 RMS 0.001036897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002074237 RMS 0.000655878 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= -5.71D-08 DEPred=-5.26D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.54D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08299 R2 -0.01558 0.54790 R3 0.11083 -0.00469 0.23311 R4 -0.00287 -0.00574 -0.00369 0.55367 R5 -0.00337 -0.00772 -0.00351 0.00818 0.55576 R6 -0.05214 -0.00049 -0.09027 -0.00310 -0.00292 A1 0.01606 0.01819 0.02096 0.00380 0.00424 A2 -0.00741 -0.00328 -0.00026 0.00003 0.00044 A3 0.00053 -0.00004 -0.00007 -0.00070 -0.00225 A4 0.00084 0.00042 0.00093 -0.00126 0.00088 A5 0.00200 -0.00090 0.00361 0.00244 0.00265 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00034 0.00204 0.00045 -0.00407 -0.00485 D2 -0.00030 -0.00252 -0.00041 0.00434 0.00520 D3 -0.00005 0.00115 0.00110 0.00163 0.00081 R6 A1 A2 A3 A4 R6 0.06981 A1 -0.00578 0.15403 A2 0.00028 -0.00056 0.15566 A3 -0.00019 -0.00200 -0.00427 0.02210 A4 0.00029 -0.00141 -0.00547 0.00572 0.01346 A5 -0.00196 -0.00219 -0.00035 -0.00012 0.00238 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00022 -0.00222 -0.00337 0.00145 -0.00110 D2 0.00028 0.00291 0.00345 -0.00101 0.00011 D3 0.00035 0.00058 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00743 A6 0.00016 0.00336 D1 -0.00067 -0.00074 0.00236 D2 0.00058 -0.00004 -0.00117 0.00199 D3 0.00300 -0.00075 -0.00027 0.00064 0.01613 ITU= 0 1 0 Eigenvalues --- 0.00088 0.00173 0.00232 0.00856 0.01327 Eigenvalues --- 0.11201 0.14941 0.24578 0.54397 0.54667 Eigenvalues --- 0.567791000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.94382248D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.79194 0.20806 Iteration 1 RMS(Cart)= 0.00053274 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000028 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 6.29279 -0.00207 0.00000 0.00000 0.00000 6.29279 R2 1.81908 -0.00000 0.00000 -0.00000 -0.00000 1.81908 R3 1.83115 -0.00104 -0.00000 -0.00000 -0.00001 1.83114 R4 1.82090 -0.00000 0.00000 0.00000 0.00000 1.82090 R5 1.82090 -0.00000 0.00000 0.00000 0.00000 1.82090 R6 4.46225 -0.00103 0.00005 0.00000 0.00005 4.46230 A1 1.83047 0.00000 0.00002 0.00001 0.00003 1.83050 A2 1.83957 0.00000 -0.00001 0.00001 -0.00000 1.83957 A3 1.96426 -0.00000 -0.00030 0.00000 -0.00030 1.96396 A4 1.96404 0.00000 -0.00029 -0.00002 -0.00031 1.96373 A5 3.17218 0.00005 0.00107 -0.00000 0.00107 3.17324 A6 3.14174 0.00000 -0.00000 -0.00000 -0.00000 3.14173 D1 2.10672 0.00000 0.00033 0.00000 0.00034 2.10706 D2 -2.10734 -0.00000 -0.00031 0.00000 -0.00031 -2.10765 D3 2.14695 0.00000 -0.00056 -0.00000 -0.00056 2.14639 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001106 0.001800 YES RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-2.878117D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.33 -DE/DX = -0.0021 ! ! R2 R(1,5) 0.9626 -DE/DX = 0.0 ! ! R3 R(1,6) 0.969 -DE/DX = -0.001 ! ! R4 R(2,3) 0.9636 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9636 -DE/DX = 0.0 ! ! R6 R(2,6) 2.3613 -DE/DX = -0.001 ! ! A1 A(5,1,6) 104.8779 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3997 -DE/DX = 0.0 ! ! A3 A(3,2,6) 112.5439 -DE/DX = 0.0 ! ! A4 A(4,2,6) 112.5314 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 181.7523 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 180.0083 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 120.7062 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -120.7417 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 123.011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01042456 RMS(Int)= 0.00844970 Iteration 2 RMS(Cart)= 0.00000608 RMS(Int)= 0.00844970 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00844970 Iteration 1 RMS(Cart)= 0.00347498 RMS(Int)= 0.00281549 Iteration 2 RMS(Cart)= 0.00115808 RMS(Int)= 0.00311259 Iteration 3 RMS(Cart)= 0.00038591 RMS(Int)= 0.00332529 Iteration 4 RMS(Cart)= 0.00012859 RMS(Int)= 0.00340598 Iteration 5 RMS(Cart)= 0.00004285 RMS(Int)= 0.00343385 Iteration 6 RMS(Cart)= 0.00001428 RMS(Int)= 0.00344324 Iteration 7 RMS(Cart)= 0.00000476 RMS(Int)= 0.00344638 Iteration 8 RMS(Cart)= 0.00000159 RMS(Int)= 0.00344743 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.00344778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.040110 -0.071161 -0.351677 2 8 0 0.034718 0.055913 3.005085 3 1 0 0.934088 0.047483 3.350835 4 1 0 -0.363878 0.863119 3.348625 5 1 0 -0.537423 -0.863664 -0.578055 6 1 0 -0.029436 -0.051952 0.632062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.359999 0.000000 3 H 3.830369 0.963577 0.000000 4 H 3.830136 0.963577 1.532966 0.000000 5 H 0.962614 3.743241 4.293216 4.293100 0.000000 6 H 0.983985 2.376339 2.886172 2.885987 1.543149 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.8886954 4.8477854 4.8460074 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.9909007201 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= 78 RedAO= T EigKep= 1.87D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001633 -0.002610 -0.003183 Rot= 1.000000 0.000391 -0.000246 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.925601643 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0035 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 0.000579080 0.000959830 0.016646794 2 8 -0.000066943 -0.000113942 -0.003189738 3 1 0.000003262 -0.000004756 -0.000001071 4 1 -0.000005697 0.000001071 -0.000001058 5 1 -0.000127552 -0.000202282 0.000387754 6 1 -0.000382150 -0.000639921 -0.013842682 ------------------------------------------------------------------- Cartesian Forces: Max 0.016646794 RMS 0.005169071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010305105 RMS 0.003316419 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 0.08299 R2 -0.01558 0.54790 R3 0.11083 -0.00469 0.23311 R4 -0.00287 -0.00574 -0.00369 0.55367 R5 -0.00337 -0.00772 -0.00351 0.00818 0.55576 R6 -0.05214 -0.00049 -0.09027 -0.00310 -0.00292 A1 0.01606 0.01819 0.02096 0.00380 0.00424 A2 -0.00741 -0.00328 -0.00026 0.00003 0.00044 A3 0.00053 -0.00004 -0.00007 -0.00070 -0.00225 A4 0.00084 0.00042 0.00093 -0.00126 0.00088 A5 0.00200 -0.00090 0.00361 0.00244 0.00265 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00034 0.00204 0.00045 -0.00407 -0.00485 D2 -0.00030 -0.00252 -0.00041 0.00434 0.00520 D3 -0.00005 0.00115 0.00110 0.00163 0.00081 R6 A1 A2 A3 A4 R6 0.06981 A1 -0.00578 0.15403 A2 0.00028 -0.00056 0.15566 A3 -0.00019 -0.00200 -0.00427 0.02210 A4 0.00029 -0.00141 -0.00547 0.00572 0.01346 A5 -0.00196 -0.00219 -0.00035 -0.00012 0.00238 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00022 -0.00222 -0.00337 0.00145 -0.00110 D2 0.00028 0.00291 0.00345 -0.00101 0.00011 D3 0.00035 0.00058 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00743 A6 0.00016 0.00336 D1 -0.00067 -0.00074 0.00236 D2 0.00058 -0.00004 -0.00117 0.00199 D3 0.00300 -0.00075 -0.00027 0.00064 0.01613 ITU= 0 Eigenvalues --- 0.00088 0.00173 0.00232 0.00856 0.01327 Eigenvalues --- 0.11201 0.14941 0.24578 0.54397 0.54667 Eigenvalues --- 0.567791000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.96594939D-04 EMin= 8.82277580D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00739755 RMS(Int)= 0.00001132 Iteration 2 RMS(Cart)= 0.00001089 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.34948 -0.00675 0.00000 0.00000 0.00000 6.34948 R2 1.81908 0.00014 0.00000 0.00004 0.00004 1.81912 R3 1.85946 -0.01031 0.00000 -0.02861 -0.02861 1.83085 R4 1.82090 0.00000 0.00000 -0.00004 -0.00004 1.82086 R5 1.82090 0.00000 0.00000 -0.00004 -0.00004 1.82086 R6 4.49063 0.00355 0.00000 0.02851 0.02851 4.51914 A1 1.83049 -0.00079 0.00000 -0.00021 -0.00021 1.83028 A2 1.83952 -0.00001 0.00000 -0.00009 -0.00009 1.83943 A3 1.96397 -0.00000 0.00000 0.00169 0.00169 1.96565 A4 1.96371 -0.00001 0.00000 0.00183 0.00183 1.96555 A5 3.17211 -0.00012 0.00000 -0.00251 -0.00251 3.16960 A6 3.14173 -0.00000 0.00000 -0.00008 -0.00008 3.14165 D1 2.10700 -0.00002 0.00000 -0.00149 -0.00149 2.10551 D2 -2.10759 0.00002 0.00000 0.00144 0.00145 -2.10614 D3 2.14635 -0.00001 0.00000 0.00312 0.00312 2.14947 Item Value Threshold Converged? Maximum Force 0.006934 0.000450 NO RMS Force 0.002628 0.000300 NO Maximum Displacement 0.025683 0.001800 NO RMS Displacement 0.007396 0.001200 NO Predicted change in Energy=-1.986213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.040260 -0.071445 -0.350086 2 8 0 0.035144 0.056653 3.006624 3 1 0 0.933787 0.047083 3.354173 4 1 0 -0.364094 0.862695 3.352090 5 1 0 -0.537857 -0.864385 -0.574397 6 1 0 -0.028762 -0.050863 0.618472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.360000 0.000000 3 H 3.832017 0.963557 0.000000 4 H 3.831918 0.963557 1.532881 0.000000 5 H 0.962638 3.741704 4.293037 4.293052 0.000000 6 H 0.968845 2.391425 2.901750 2.901673 1.530991 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.0370237 4.8464059 4.8445672 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 34.0472203550 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= 78 RedAO= T EigKep= 1.84D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000112 -0.000232 0.002067 Rot= 1.000000 0.000101 -0.000056 0.000009 Ang= 0.01 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.925803670 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 0.000066266 0.000112733 0.003123598 2 8 -0.000069701 -0.000118952 -0.003106609 3 1 0.000000009 -0.000000932 0.000000315 4 1 -0.000001006 -0.000000046 -0.000000035 5 1 0.000000426 0.000000757 -0.000002034 6 1 0.000004005 0.000006439 -0.000015236 ------------------------------------------------------------------- Cartesian Forces: Max 0.003123598 RMS 0.001039345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002078192 RMS 0.000657145 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= -2.02D-04 DEPred=-1.99D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-02 DXNew= 4.7036D-01 1.2216D-01 Trust test= 1.02D+00 RLast= 4.07D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08305 R2 -0.01559 0.54790 R3 0.11094 -0.00470 0.23330 R4 -0.00286 -0.00574 -0.00369 0.55367 R5 -0.00336 -0.00772 -0.00351 0.00818 0.55576 R6 -0.05218 -0.00048 -0.09032 -0.00310 -0.00292 A1 0.01611 0.01819 0.02106 0.00380 0.00424 A2 -0.00743 -0.00328 -0.00030 0.00003 0.00044 A3 0.00051 -0.00004 -0.00010 -0.00070 -0.00225 A4 0.00082 0.00042 0.00089 -0.00126 0.00088 A5 0.00188 -0.00090 0.00337 0.00244 0.00265 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00031 0.00204 0.00041 -0.00407 -0.00485 D2 -0.00028 -0.00252 -0.00036 0.00434 0.00520 D3 -0.00007 0.00115 0.00107 0.00163 0.00081 R6 A1 A2 A3 A4 R6 0.06982 A1 -0.00582 0.15405 A2 0.00030 -0.00057 0.15566 A3 -0.00018 -0.00200 -0.00427 0.02210 A4 0.00031 -0.00141 -0.00547 0.00572 0.01346 A5 -0.00184 -0.00221 -0.00035 -0.00012 0.00238 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00020 -0.00223 -0.00337 0.00145 -0.00110 D2 0.00026 0.00291 0.00345 -0.00101 0.00011 D3 0.00037 0.00058 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00743 A6 0.00016 0.00336 D1 -0.00067 -0.00074 0.00236 D2 0.00059 -0.00004 -0.00117 0.00199 D3 0.00300 -0.00075 -0.00027 0.00064 0.01613 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00173 0.00232 0.00856 0.01327 Eigenvalues --- 0.11204 0.14939 0.24594 0.54397 0.54667 Eigenvalues --- 0.567791000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.44321940D-08 EMin= 8.82275332D-04 Quartic linear search produced a step of 0.00109. Iteration 1 RMS(Cart)= 0.00085909 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.34948 -0.00208 0.00000 0.00000 0.00000 6.34948 R2 1.81912 -0.00000 0.00000 -0.00000 -0.00000 1.81912 R3 1.83085 -0.00105 -0.00003 -0.00000 -0.00003 1.83082 R4 1.82086 0.00000 -0.00000 -0.00000 -0.00000 1.82086 R5 1.82086 0.00000 -0.00000 -0.00000 -0.00000 1.82086 R6 4.51914 -0.00103 0.00003 -0.00006 -0.00003 4.51911 A1 1.83028 0.00000 -0.00000 -0.00001 -0.00001 1.83027 A2 1.83943 0.00000 -0.00000 0.00002 0.00002 1.83945 A3 1.96565 -0.00000 0.00000 0.00058 0.00058 1.96624 A4 1.96555 0.00000 0.00000 0.00048 0.00049 1.96603 A5 3.16960 0.00003 -0.00000 -0.00170 -0.00170 3.16789 A6 3.14165 0.00000 -0.00000 0.00008 0.00008 3.14173 D1 2.10551 0.00000 -0.00000 -0.00053 -0.00053 2.10498 D2 -2.10614 -0.00000 0.00000 0.00059 0.00060 -2.10555 D3 2.14947 0.00000 0.00000 0.00103 0.00103 2.15050 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001735 0.001800 YES RMS Displacement 0.000859 0.001200 YES Predicted change in Energy=-4.456507D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.36 -DE/DX = -0.0021 ! ! R2 R(1,5) 0.9626 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9688 -DE/DX = -0.001 ! ! R4 R(2,3) 0.9636 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9636 -DE/DX = 0.0 ! ! R6 R(2,6) 2.3914 -DE/DX = -0.001 ! ! A1 A(5,1,6) 104.8673 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3914 -DE/DX = 0.0 ! ! A3 A(3,2,6) 112.6236 -DE/DX = 0.0 ! ! A4 A(4,2,6) 112.6176 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 181.6045 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 180.0032 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 120.6367 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -120.6732 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 123.1557 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01044338 RMS(Int)= 0.00845019 Iteration 2 RMS(Cart)= 0.00000544 RMS(Int)= 0.00845019 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00845019 Iteration 1 RMS(Cart)= 0.00348155 RMS(Int)= 0.00281598 Iteration 2 RMS(Cart)= 0.00116038 RMS(Int)= 0.00311315 Iteration 3 RMS(Cart)= 0.00038672 RMS(Int)= 0.00332592 Iteration 4 RMS(Cart)= 0.00012888 RMS(Int)= 0.00340664 Iteration 5 RMS(Cart)= 0.00004295 RMS(Int)= 0.00343453 Iteration 6 RMS(Cart)= 0.00001431 RMS(Int)= 0.00344393 Iteration 7 RMS(Cart)= 0.00000477 RMS(Int)= 0.00344707 Iteration 8 RMS(Cart)= 0.00000159 RMS(Int)= 0.00344812 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.00344847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.042227 -0.074584 -0.368014 2 8 0 0.036621 0.058982 3.018436 3 1 0 0.935199 0.049382 3.366151 4 1 0 -0.362685 0.864964 3.363963 5 1 0 -0.540241 -0.868171 -0.589087 6 1 0 -0.028708 -0.050836 0.615427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.389999 0.000000 3 H 3.861957 0.963556 0.000000 4 H 3.861747 0.963556 1.532867 0.000000 5 H 0.962637 3.769164 4.320038 4.319940 0.000000 6 H 0.983820 2.406404 2.916443 2.916278 1.542905 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.0065288 4.7641462 4.7623860 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.8491242485 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= 78 RedAO= T EigKep= 1.89D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001788 -0.002814 -0.004056 Rot= 1.000000 0.000431 -0.000277 -0.000006 Ang= 0.06 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.925425277 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0035 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 0.000622373 0.001028774 0.016655055 2 8 -0.000069314 -0.000117855 -0.003178251 3 1 0.000002773 -0.000004155 0.000000220 4 1 -0.000004984 0.000000856 0.000000184 5 1 -0.000126532 -0.000200574 0.000388886 6 1 -0.000424317 -0.000707047 -0.013866094 ------------------------------------------------------------------- Cartesian Forces: Max 0.016655055 RMS 0.005175329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010318086 RMS 0.003320189 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 0.08305 R2 -0.01559 0.54790 R3 0.11094 -0.00470 0.23330 R4 -0.00286 -0.00574 -0.00369 0.55367 R5 -0.00336 -0.00772 -0.00351 0.00818 0.55576 R6 -0.05218 -0.00048 -0.09032 -0.00310 -0.00292 A1 0.01611 0.01819 0.02106 0.00380 0.00424 A2 -0.00743 -0.00328 -0.00030 0.00003 0.00044 A3 0.00051 -0.00004 -0.00010 -0.00070 -0.00225 A4 0.00082 0.00042 0.00089 -0.00126 0.00088 A5 0.00188 -0.00090 0.00337 0.00244 0.00265 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00031 0.00204 0.00041 -0.00407 -0.00485 D2 -0.00028 -0.00252 -0.00036 0.00434 0.00520 D3 -0.00007 0.00115 0.00107 0.00163 0.00081 R6 A1 A2 A3 A4 R6 0.06982 A1 -0.00582 0.15405 A2 0.00030 -0.00057 0.15566 A3 -0.00018 -0.00200 -0.00427 0.02210 A4 0.00031 -0.00141 -0.00547 0.00572 0.01346 A5 -0.00184 -0.00221 -0.00035 -0.00012 0.00238 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00020 -0.00223 -0.00337 0.00145 -0.00110 D2 0.00026 0.00291 0.00345 -0.00101 0.00011 D3 0.00037 0.00058 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00743 A6 0.00016 0.00336 D1 -0.00067 -0.00074 0.00236 D2 0.00059 -0.00004 -0.00117 0.00199 D3 0.00300 -0.00075 -0.00027 0.00064 0.01613 ITU= 0 Eigenvalues --- 0.00088 0.00173 0.00232 0.00856 0.01327 Eigenvalues --- 0.11207 0.14938 0.24593 0.54397 0.54667 Eigenvalues --- 0.567791000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.97899120D-04 EMin= 8.82277357D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00678851 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.40617 -0.00675 0.00000 0.00000 0.00000 6.40617 R2 1.81912 0.00014 0.00000 0.00004 0.00004 1.81916 R3 1.85915 -0.01032 0.00000 -0.02865 -0.02865 1.83050 R4 1.82086 0.00000 0.00000 -0.00004 -0.00004 1.82082 R5 1.82086 0.00000 0.00000 -0.00004 -0.00004 1.82082 R6 4.54744 0.00357 0.00000 0.02870 0.02871 4.57615 A1 1.83027 -0.00079 0.00000 -0.00009 -0.00009 1.83018 A2 1.83941 -0.00001 0.00000 -0.00012 -0.00012 1.83929 A3 1.96624 0.00000 0.00000 0.00069 0.00069 1.96693 A4 1.96602 -0.00000 0.00000 0.00078 0.00078 1.96680 A5 3.16695 -0.00010 0.00000 0.00170 0.00170 3.16865 A6 3.14173 -0.00000 0.00000 -0.00005 -0.00005 3.14168 D1 2.10493 -0.00002 0.00000 -0.00028 -0.00028 2.10465 D2 -2.10550 0.00002 0.00000 0.00033 0.00033 -2.10517 D3 2.15047 -0.00001 0.00000 0.00124 0.00124 2.15171 Item Value Threshold Converged? Maximum Force 0.006946 0.000450 NO RMS Force 0.002633 0.000300 NO Maximum Displacement 0.023740 0.001800 NO RMS Displacement 0.006789 0.001200 NO Predicted change in Energy=-1.992756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.042160 -0.074522 -0.365453 2 8 0 0.036895 0.059455 3.020976 3 1 0 0.935298 0.049641 3.369084 4 1 0 -0.362502 0.865168 3.366971 5 1 0 -0.540080 -0.867903 -0.587567 6 1 0 -0.029493 -0.052101 0.602864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.390000 0.000000 3 H 3.862331 0.963537 0.000000 4 H 3.862204 0.963537 1.532766 0.000000 5 H 0.962659 3.770209 4.321309 4.321277 0.000000 6 H 0.968659 2.421594 2.931406 2.931308 1.530803 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.1295161 4.7627702 4.7609660 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.9057715839 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= 78 RedAO= T EigKep= 1.85D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000127 0.000147 0.003373 Rot= 1.000000 0.000039 -0.000019 0.000007 Ang= 0.01 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.925627645 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 0.000061268 0.000104726 0.003092604 2 8 -0.000075600 -0.000127976 -0.003097267 3 1 0.000001802 -0.000001163 0.000000907 4 1 -0.000001902 0.000001301 0.000000642 5 1 0.000001166 0.000001897 -0.000001998 6 1 0.000013264 0.000021215 0.000005112 ------------------------------------------------------------------- Cartesian Forces: Max 0.003097267 RMS 0.001032654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002064184 RMS 0.000652755 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= -2.02D-04 DEPred=-1.99D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 4.7036D-01 1.2188D-01 Trust test= 1.02D+00 RLast= 4.06D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08316 R2 -0.01561 0.54790 R3 0.11114 -0.00474 0.23366 R4 -0.00284 -0.00574 -0.00364 0.55367 R5 -0.00334 -0.00772 -0.00346 0.00818 0.55576 R6 -0.05230 -0.00047 -0.09055 -0.00312 -0.00294 A1 0.01616 0.01818 0.02116 0.00381 0.00424 A2 -0.00745 -0.00328 -0.00035 0.00003 0.00044 A3 0.00051 -0.00004 -0.00010 -0.00070 -0.00225 A4 0.00081 0.00042 0.00086 -0.00126 0.00088 A5 0.00156 -0.00089 0.00272 0.00244 0.00265 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00027 0.00204 0.00032 -0.00407 -0.00485 D2 -0.00024 -0.00252 -0.00027 0.00434 0.00520 D3 -0.00008 0.00115 0.00103 0.00163 0.00081 R6 A1 A2 A3 A4 R6 0.06996 A1 -0.00587 0.15406 A2 0.00032 -0.00057 0.15566 A3 -0.00018 -0.00200 -0.00427 0.02210 A4 0.00032 -0.00142 -0.00547 0.00572 0.01346 A5 -0.00152 -0.00226 -0.00035 -0.00012 0.00238 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00016 -0.00223 -0.00337 0.00145 -0.00110 D2 0.00022 0.00292 0.00345 -0.00101 0.00011 D3 0.00039 0.00057 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00741 A6 0.00016 0.00336 D1 -0.00068 -0.00074 0.00236 D2 0.00059 -0.00004 -0.00117 0.00199 D3 0.00300 -0.00075 -0.00027 0.00064 0.01613 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00173 0.00232 0.00856 0.01328 Eigenvalues --- 0.11206 0.14937 0.24641 0.54397 0.54667 Eigenvalues --- 0.567791000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.88466157D-07 EMin= 8.82276213D-04 Quartic linear search produced a step of -0.00052. Iteration 1 RMS(Cart)= 0.00310709 RMS(Int)= 0.00000910 Iteration 2 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.40617 -0.00206 -0.00000 0.00000 -0.00000 6.40617 R2 1.81916 -0.00000 -0.00000 -0.00000 -0.00000 1.81916 R3 1.83050 -0.00103 0.00002 -0.00002 0.00001 1.83051 R4 1.82082 0.00000 0.00000 -0.00000 -0.00000 1.82082 R5 1.82082 0.00000 0.00000 -0.00000 -0.00000 1.82082 R6 4.57615 -0.00104 -0.00002 -0.00020 -0.00020 4.57595 A1 1.83018 0.00000 0.00000 -0.00011 -0.00011 1.83008 A2 1.83929 0.00000 0.00000 0.00005 0.00005 1.83933 A3 1.96693 0.00000 -0.00000 0.00182 0.00182 1.96875 A4 1.96680 0.00000 -0.00000 0.00176 0.00175 1.96855 A5 3.16865 0.00001 -0.00000 -0.00621 -0.00621 3.16244 A6 3.14168 0.00000 0.00000 0.00004 0.00004 3.14172 D1 2.10465 -0.00000 0.00000 -0.00191 -0.00191 2.10274 D2 -2.10517 0.00000 -0.00000 0.00194 0.00195 -2.10322 D3 2.15171 0.00000 -0.00000 0.00336 0.00336 2.15507 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006419 0.001800 NO RMS Displacement 0.003107 0.001200 NO Predicted change in Energy=-6.985303D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.042501 -0.075049 -0.366942 2 8 0 0.037230 0.059956 3.019430 3 1 0 0.934701 0.048674 3.369884 4 1 0 -0.363128 0.864202 3.367714 5 1 0 -0.541002 -0.869339 -0.584456 6 1 0 -0.027341 -0.048705 0.601245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.389999 0.000000 3 H 3.864467 0.963536 0.000000 4 H 3.864279 0.963536 1.532792 0.000000 5 H 0.962658 3.766421 4.319404 4.319311 0.000000 6 H 0.968664 2.421486 2.932639 2.932491 1.530743 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.1966951 4.7627275 4.7608873 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.9057473062 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= 78 RedAO= T EigKep= 1.86D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000359 -0.000555 -0.002011 Rot= 1.000000 0.000101 -0.000067 -0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.925627721 A.U. after 7 cycles NFock= 7 Conv=0.53D-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 0.000074560 0.000125812 0.003097530 2 8 -0.000071919 -0.000121867 -0.003093758 3 1 0.000000407 -0.000000468 0.000000331 4 1 -0.000000645 0.000000312 0.000000275 5 1 0.000000044 0.000000154 -0.000000721 6 1 -0.000002447 -0.000003943 -0.000003657 ------------------------------------------------------------------- Cartesian Forces: Max 0.003097530 RMS 0.001032997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002065779 RMS 0.000653233 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= -7.62D-08 DEPred=-6.99D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.98D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08316 R2 -0.01561 0.54790 R3 0.11116 -0.00474 0.23370 R4 -0.00283 -0.00574 -0.00364 0.55366 R5 -0.00333 -0.00771 -0.00345 0.00817 0.55575 R6 -0.05231 -0.00045 -0.09058 -0.00314 -0.00296 A1 0.01618 0.01820 0.02116 0.00379 0.00422 A2 -0.00746 -0.00328 -0.00035 0.00004 0.00046 A3 0.00051 -0.00005 -0.00010 -0.00069 -0.00224 A4 0.00080 0.00042 0.00086 -0.00125 0.00088 A5 0.00146 -0.00088 0.00265 0.00252 0.00274 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00026 0.00204 0.00032 -0.00406 -0.00484 D2 -0.00023 -0.00252 -0.00027 0.00433 0.00519 D3 -0.00008 0.00116 0.00103 0.00162 0.00080 R6 A1 A2 A3 A4 R6 0.07000 A1 -0.00590 0.15401 A2 0.00033 -0.00054 0.15565 A3 -0.00018 -0.00199 -0.00428 0.02210 A4 0.00033 -0.00141 -0.00547 0.00572 0.01346 A5 -0.00123 -0.00204 -0.00050 -0.00022 0.00236 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00014 -0.00221 -0.00338 0.00144 -0.00110 D2 0.00020 0.00289 0.00346 -0.00100 0.00011 D3 0.00040 0.00056 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00721 A6 0.00016 0.00336 D1 -0.00074 -0.00074 0.00235 D2 0.00067 -0.00004 -0.00116 0.00198 D3 0.00312 -0.00075 -0.00026 0.00063 0.01613 ITU= 0 1 0 Eigenvalues --- 0.00088 0.00171 0.00221 0.00849 0.01328 Eigenvalues --- 0.11212 0.14930 0.24646 0.54397 0.54667 Eigenvalues --- 0.567771000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.22743503D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.78542 0.21458 Iteration 1 RMS(Cart)= 0.00069032 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000051 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 6.40617 -0.00207 0.00000 0.00000 0.00000 6.40617 R2 1.81916 0.00000 0.00000 -0.00000 -0.00000 1.81916 R3 1.83051 -0.00103 -0.00000 -0.00001 -0.00001 1.83050 R4 1.82082 0.00000 0.00000 0.00000 0.00000 1.82082 R5 1.82082 0.00000 0.00000 0.00000 0.00000 1.82082 R6 4.57595 -0.00103 0.00004 0.00001 0.00005 4.57599 A1 1.83008 0.00000 0.00002 0.00001 0.00004 1.83011 A2 1.83933 0.00000 -0.00001 0.00001 -0.00000 1.83933 A3 1.96875 -0.00000 -0.00039 0.00004 -0.00035 1.96840 A4 1.96855 0.00000 -0.00038 0.00003 -0.00035 1.96820 A5 3.16244 0.00003 0.00133 0.00006 0.00140 3.16384 A6 3.14172 0.00000 -0.00001 0.00001 -0.00000 3.14172 D1 2.10274 0.00000 0.00041 0.00002 0.00043 2.10317 D2 -2.10322 -0.00000 -0.00042 0.00006 -0.00036 -2.10358 D3 2.15507 0.00000 -0.00072 0.00006 -0.00066 2.15441 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001449 0.001800 YES RMS Displacement 0.000690 0.001200 YES Predicted change in Energy=-3.050887D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.39 -DE/DX = -0.0021 ! ! R2 R(1,5) 0.9627 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9687 -DE/DX = -0.001 ! ! R4 R(2,3) 0.9635 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9635 -DE/DX = 0.0 ! ! R6 R(2,6) 2.4215 -DE/DX = -0.001 ! ! A1 A(5,1,6) 104.8556 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3861 -DE/DX = 0.0 ! ! A3 A(3,2,6) 112.8011 -DE/DX = 0.0 ! ! A4 A(4,2,6) 112.7895 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 181.1944 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 180.0072 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 120.4783 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -120.5057 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 123.4763 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01045882 RMS(Int)= 0.00845050 Iteration 2 RMS(Cart)= 0.00000496 RMS(Int)= 0.00845050 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00845050 Iteration 1 RMS(Cart)= 0.00348674 RMS(Int)= 0.00281619 Iteration 2 RMS(Cart)= 0.00116218 RMS(Int)= 0.00311340 Iteration 3 RMS(Cart)= 0.00038734 RMS(Int)= 0.00332620 Iteration 4 RMS(Cart)= 0.00012909 RMS(Int)= 0.00340695 Iteration 5 RMS(Cart)= 0.00004302 RMS(Int)= 0.00343485 Iteration 6 RMS(Cart)= 0.00001434 RMS(Int)= 0.00344425 Iteration 7 RMS(Cart)= 0.00000478 RMS(Int)= 0.00344739 Iteration 8 RMS(Cart)= 0.00000159 RMS(Int)= 0.00344844 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.00344879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.044285 -0.077946 -0.384104 2 8 0 0.038536 0.062056 3.032025 3 1 0 0.936422 0.051465 3.381440 4 1 0 -0.361397 0.866969 3.379258 5 1 0 -0.542908 -0.872387 -0.600780 6 1 0 -0.028408 -0.050419 0.599036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.419999 0.000000 3 H 3.893309 0.963536 0.000000 4 H 3.893112 0.963536 1.532771 0.000000 5 H 0.962658 3.795858 4.347413 4.347299 0.000000 6 H 0.983654 2.436507 2.946701 2.946543 1.542693 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.1362210 4.6825875 4.6808397 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.7098108991 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= 78 RedAO= T EigKep= 1.91D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001562 -0.002515 -0.003030 Rot= 1.000000 0.000376 -0.000236 0.000001 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.925250004 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0035 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 0.000656725 0.001083893 0.016648508 2 8 -0.000072448 -0.000122754 -0.003156703 3 1 0.000002068 -0.000003406 0.000001035 4 1 -0.000003988 0.000000533 0.000001087 5 1 -0.000125808 -0.000199400 0.000390010 6 1 -0.000456548 -0.000758867 -0.013883937 ------------------------------------------------------------------- Cartesian Forces: Max 0.016648508 RMS 0.005177514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010324311 RMS 0.003321505 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 0.08316 R2 -0.01561 0.54790 R3 0.11116 -0.00474 0.23370 R4 -0.00283 -0.00574 -0.00364 0.55366 R5 -0.00333 -0.00771 -0.00345 0.00817 0.55575 R6 -0.05231 -0.00045 -0.09058 -0.00314 -0.00296 A1 0.01618 0.01820 0.02116 0.00379 0.00422 A2 -0.00746 -0.00328 -0.00035 0.00004 0.00046 A3 0.00051 -0.00005 -0.00010 -0.00069 -0.00224 A4 0.00080 0.00042 0.00086 -0.00125 0.00088 A5 0.00146 -0.00088 0.00265 0.00252 0.00274 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00026 0.00204 0.00032 -0.00406 -0.00484 D2 -0.00023 -0.00252 -0.00027 0.00433 0.00519 D3 -0.00008 0.00116 0.00103 0.00162 0.00080 R6 A1 A2 A3 A4 R6 0.07000 A1 -0.00590 0.15401 A2 0.00033 -0.00054 0.15565 A3 -0.00018 -0.00199 -0.00428 0.02210 A4 0.00033 -0.00141 -0.00547 0.00572 0.01346 A5 -0.00123 -0.00204 -0.00050 -0.00022 0.00236 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00014 -0.00221 -0.00338 0.00144 -0.00110 D2 0.00020 0.00289 0.00346 -0.00100 0.00011 D3 0.00040 0.00056 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00721 A6 0.00016 0.00336 D1 -0.00074 -0.00074 0.00235 D2 0.00067 -0.00004 -0.00116 0.00198 D3 0.00312 -0.00075 -0.00026 0.00063 0.01613 ITU= 0 Eigenvalues --- 0.00088 0.00171 0.00221 0.00849 0.01328 Eigenvalues --- 0.11212 0.14930 0.24646 0.54397 0.54667 Eigenvalues --- 0.567771000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.98241210D-04 EMin= 8.82238278D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00737013 RMS(Int)= 0.00001066 Iteration 2 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.46286 -0.00674 0.00000 0.00000 0.00000 6.46286 R2 1.81916 0.00014 0.00000 0.00004 0.00004 1.81920 R3 1.85884 -0.01032 0.00000 -0.02863 -0.02863 1.83021 R4 1.82082 0.00000 0.00000 -0.00004 -0.00004 1.82078 R5 1.82082 0.00000 0.00000 -0.00004 -0.00004 1.82078 R6 4.60433 0.00358 0.00000 0.02857 0.02857 4.63290 A1 1.83011 -0.00079 0.00000 -0.00014 -0.00014 1.82997 A2 1.83930 -0.00001 0.00000 -0.00010 -0.00010 1.83920 A3 1.96840 0.00000 0.00000 0.00177 0.00176 1.97016 A4 1.96819 -0.00000 0.00000 0.00189 0.00189 1.97008 A5 3.16303 -0.00008 0.00000 -0.00224 -0.00224 3.16080 A6 3.14171 -0.00000 0.00000 -0.00006 -0.00006 3.14166 D1 2.10313 -0.00001 0.00000 -0.00146 -0.00146 2.10167 D2 -2.10354 0.00001 0.00000 0.00153 0.00153 -2.10201 D3 2.15438 -0.00001 0.00000 0.00327 0.00328 2.15766 Item Value Threshold Converged? Maximum Force 0.006956 0.000450 NO RMS Force 0.002637 0.000300 NO Maximum Displacement 0.025648 0.001800 NO RMS Displacement 0.007369 0.001200 NO Predicted change in Energy=-1.994476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.044412 -0.078207 -0.382474 2 8 0 0.038997 0.062836 3.033598 3 1 0 0.936142 0.051111 3.384822 4 1 0 -0.361603 0.866566 3.382743 5 1 0 -0.543310 -0.873009 -0.597278 6 1 0 -0.027856 -0.049559 0.585464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.420000 0.000000 3 H 3.894961 0.963517 0.000000 4 H 3.894877 0.963517 1.532683 0.000000 5 H 0.962679 3.794490 4.347401 4.347380 0.000000 6 H 0.968503 2.451625 2.962403 2.962338 1.530569 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.2962153 4.6812241 4.6794150 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.7667749613 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= 78 RedAO= T EigKep= 1.88D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000072 -0.000190 0.002116 Rot= 1.000000 0.000101 -0.000056 0.000009 Ang= 0.01 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.925452712 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 0.000070825 0.000120027 0.003078844 2 8 -0.000075368 -0.000127790 -0.003073765 3 1 0.000000769 -0.000001157 0.000000694 4 1 -0.000001494 0.000000437 0.000000453 5 1 0.000000372 0.000000662 -0.000001956 6 1 0.000004896 0.000007822 -0.000004270 ------------------------------------------------------------------- Cartesian Forces: Max 0.003078844 RMS 0.001026560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002052216 RMS 0.000648952 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= -2.03D-04 DEPred=-1.99D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-02 DXNew= 4.7036D-01 1.2233D-01 Trust test= 1.02D+00 RLast= 4.08D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08325 R2 -0.01562 0.54790 R3 0.11132 -0.00475 0.23401 R4 -0.00282 -0.00574 -0.00361 0.55366 R5 -0.00331 -0.00771 -0.00343 0.00817 0.55575 R6 -0.05239 -0.00044 -0.09074 -0.00315 -0.00297 A1 0.01623 0.01819 0.02125 0.00379 0.00422 A2 -0.00748 -0.00328 -0.00038 0.00004 0.00046 A3 0.00049 -0.00005 -0.00012 -0.00069 -0.00224 A4 0.00079 0.00042 0.00082 -0.00125 0.00088 A5 0.00132 -0.00088 0.00237 0.00252 0.00274 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00023 0.00204 0.00026 -0.00406 -0.00484 D2 -0.00020 -0.00252 -0.00021 0.00433 0.00519 D3 -0.00010 0.00116 0.00100 0.00162 0.00080 R6 A1 A2 A3 A4 R6 0.07008 A1 -0.00595 0.15402 A2 0.00035 -0.00055 0.15565 A3 -0.00017 -0.00199 -0.00428 0.02210 A4 0.00035 -0.00141 -0.00547 0.00572 0.01346 A5 -0.00109 -0.00206 -0.00050 -0.00022 0.00236 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00011 -0.00221 -0.00338 0.00144 -0.00110 D2 0.00017 0.00290 0.00346 -0.00100 0.00011 D3 0.00041 0.00056 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00720 A6 0.00016 0.00336 D1 -0.00074 -0.00074 0.00235 D2 0.00067 -0.00004 -0.00116 0.00198 D3 0.00312 -0.00075 -0.00026 0.00063 0.01613 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00171 0.00221 0.00849 0.01328 Eigenvalues --- 0.11215 0.14929 0.24682 0.54397 0.54667 Eigenvalues --- 0.567771000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.63522194D-08 EMin= 8.82237932D-04 Quartic linear search produced a step of 0.00034. Iteration 1 RMS(Cart)= 0.00121376 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.46286 -0.00205 0.00000 0.00000 0.00000 6.46286 R2 1.81920 -0.00000 0.00000 -0.00000 -0.00000 1.81920 R3 1.83021 -0.00103 -0.00001 -0.00000 -0.00001 1.83020 R4 1.82078 0.00000 -0.00000 -0.00000 -0.00000 1.82078 R5 1.82078 0.00000 -0.00000 -0.00000 -0.00000 1.82078 R6 4.63290 -0.00102 0.00001 -0.00006 -0.00005 4.63285 A1 1.82997 0.00000 -0.00000 -0.00002 -0.00002 1.82995 A2 1.83920 0.00000 -0.00000 0.00003 0.00003 1.83922 A3 1.97016 0.00000 0.00000 0.00081 0.00081 1.97097 A4 1.97008 0.00000 0.00000 0.00073 0.00073 1.97080 A5 3.16080 0.00002 -0.00000 -0.00239 -0.00239 3.15841 A6 3.14166 0.00000 -0.00000 0.00007 0.00007 3.14172 D1 2.10167 0.00000 -0.00000 -0.00076 -0.00077 2.10090 D2 -2.10201 0.00000 0.00000 0.00086 0.00086 -2.10115 D3 2.15766 0.00000 0.00000 0.00147 0.00147 2.15913 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002449 0.001800 NO RMS Displacement 0.001214 0.001200 NO Predicted change in Energy=-9.145130D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.044556 -0.078423 -0.383063 2 8 0 0.039163 0.063060 3.032983 3 1 0 0.935911 0.050740 3.385197 4 1 0 -0.361862 0.866179 3.383045 5 1 0 -0.543688 -0.873556 -0.596093 6 1 0 -0.027009 -0.048263 0.584806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.420000 0.000000 3 H 3.895868 0.963517 0.000000 4 H 3.895707 0.963517 1.532697 0.000000 5 H 0.962678 3.793040 4.346747 4.346640 0.000000 6 H 0.968498 2.451600 2.962973 2.962849 1.530552 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.3314384 4.6811855 4.6793581 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.7667366304 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= 78 RedAO= T EigKep= 1.88D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000148 -0.000221 -0.000798 Rot= 1.000000 0.000043 -0.000031 -0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.925452722 A.U. after 6 cycles NFock= 6 Conv=0.54D-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 0.000076095 0.000128289 0.003073588 2 8 -0.000074755 -0.000126402 -0.003072415 3 1 0.000000148 -0.000000287 0.000000446 4 1 -0.000000347 0.000000134 0.000000367 5 1 0.000000195 0.000000361 -0.000000156 6 1 -0.000001336 -0.000002095 -0.000001830 ------------------------------------------------------------------- Cartesian Forces: Max 0.003073588 RMS 0.001025522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002050870 RMS 0.000648526 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= -9.68D-09 DEPred=-9.15D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.22D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08321 R2 -0.01564 0.54790 R3 0.11127 -0.00478 0.23394 R4 -0.00278 -0.00573 -0.00356 0.55364 R5 -0.00328 -0.00770 -0.00338 0.00815 0.55572 R6 -0.05232 -0.00043 -0.09064 -0.00319 -0.00302 A1 0.01629 0.01824 0.02135 0.00373 0.00417 A2 -0.00748 -0.00328 -0.00039 0.00004 0.00046 A3 0.00049 -0.00005 -0.00013 -0.00069 -0.00224 A4 0.00081 0.00042 0.00085 -0.00126 0.00087 A5 0.00122 -0.00100 0.00221 0.00264 0.00286 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00023 0.00202 0.00025 -0.00404 -0.00483 D2 -0.00019 -0.00250 -0.00019 0.00431 0.00517 D3 -0.00004 0.00117 0.00108 0.00159 0.00077 R6 A1 A2 A3 A4 R6 0.07001 A1 -0.00609 0.15393 A2 0.00034 -0.00054 0.15565 A3 -0.00016 -0.00198 -0.00428 0.02210 A4 0.00034 -0.00145 -0.00548 0.00572 0.01347 A5 -0.00074 -0.00196 -0.00054 -0.00025 0.00248 A6 0.00007 0.00005 0.00006 -0.00176 0.00300 D1 -0.00007 -0.00221 -0.00339 0.00144 -0.00109 D2 0.00013 0.00288 0.00347 -0.00099 0.00010 D3 0.00037 0.00046 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00738 A6 0.00016 0.00336 D1 -0.00070 -0.00074 0.00236 D2 0.00065 -0.00004 -0.00116 0.00198 D3 0.00338 -0.00075 -0.00023 0.00060 0.01611 ITU= 0 1 0 Eigenvalues --- 0.00088 0.00168 0.00209 0.00870 0.01340 Eigenvalues --- 0.11218 0.14912 0.24671 0.54397 0.54667 Eigenvalues --- 0.567721000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.50728208D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77220 0.22780 Iteration 1 RMS(Cart)= 0.00030789 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000023 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 6.46286 -0.00205 -0.00000 0.00000 0.00000 6.46286 R2 1.81920 -0.00000 0.00000 -0.00000 -0.00000 1.81920 R3 1.83020 -0.00103 0.00000 -0.00001 -0.00000 1.83019 R4 1.82078 0.00000 0.00000 0.00000 0.00000 1.82078 R5 1.82078 0.00000 0.00000 0.00000 0.00000 1.82078 R6 4.63285 -0.00102 0.00001 0.00001 0.00002 4.63287 A1 1.82995 0.00000 0.00001 0.00001 0.00001 1.82996 A2 1.83922 0.00000 -0.00001 0.00000 -0.00000 1.83922 A3 1.97097 0.00000 -0.00018 0.00005 -0.00014 1.97084 A4 1.97080 0.00000 -0.00017 0.00003 -0.00014 1.97067 A5 3.15841 0.00003 0.00054 0.00009 0.00063 3.15904 A6 3.14172 0.00000 -0.00002 0.00001 -0.00001 3.14171 D1 2.10090 0.00000 0.00017 0.00000 0.00018 2.10108 D2 -2.10115 -0.00000 -0.00020 0.00004 -0.00015 -2.10130 D3 2.15913 0.00000 -0.00034 0.00008 -0.00026 2.15888 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000650 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-1.861682D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.42 -DE/DX = -0.0021 ! ! R2 R(1,5) 0.9627 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9685 -DE/DX = -0.001 ! ! R4 R(2,3) 0.9635 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9635 -DE/DX = 0.0 ! ! R6 R(2,6) 2.4516 -DE/DX = -0.001 ! ! A1 A(5,1,6) 104.8483 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3797 -DE/DX = 0.0 ! ! A3 A(3,2,6) 112.9284 -DE/DX = 0.0 ! ! A4 A(4,2,6) 112.9188 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 180.9636 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 180.0074 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 120.3728 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -120.387 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 123.7092 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01047719 RMS(Int)= 0.00845074 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00845074 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00845074 Iteration 1 RMS(Cart)= 0.00349311 RMS(Int)= 0.00281656 Iteration 2 RMS(Cart)= 0.00116437 RMS(Int)= 0.00311381 Iteration 3 RMS(Cart)= 0.00038809 RMS(Int)= 0.00332667 Iteration 4 RMS(Cart)= 0.00012935 RMS(Int)= 0.00340744 Iteration 5 RMS(Cart)= 0.00004311 RMS(Int)= 0.00343535 Iteration 6 RMS(Cart)= 0.00001437 RMS(Int)= 0.00344475 Iteration 7 RMS(Cart)= 0.00000479 RMS(Int)= 0.00344790 Iteration 8 RMS(Cart)= 0.00000160 RMS(Int)= 0.00344895 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.00344930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.046389 -0.081388 -0.400378 2 8 0 0.040513 0.065233 3.045409 3 1 0 0.937568 0.053423 3.396858 4 1 0 -0.360194 0.868849 3.394696 5 1 0 -0.545681 -0.876759 -0.612137 6 1 0 -0.027859 -0.049621 0.582427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.449999 0.000000 3 H 3.924964 0.963517 0.000000 4 H 3.924795 0.963517 1.532680 0.000000 5 H 0.962678 3.822122 4.374621 4.374502 0.000000 6 H 0.983493 2.466606 2.977195 2.977061 1.542491 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.2834856 4.6030660 4.6013228 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.5729470830 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= 78 RedAO= T EigKep= 1.93D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001587 -0.002543 -0.003243 Rot= 1.000000 0.000382 -0.000240 0.000001 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.925076142 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0035 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 0.000696448 0.001147361 0.016634167 2 8 -0.000074683 -0.000126308 -0.003126300 3 1 0.000001483 -0.000002800 0.000001889 4 1 -0.000003180 0.000000242 0.000001924 5 1 -0.000124957 -0.000198007 0.000391251 6 1 -0.000495110 -0.000820488 -0.013902930 ------------------------------------------------------------------- Cartesian Forces: Max 0.016634167 RMS 0.005178535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010328943 RMS 0.003322056 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 0.08321 R2 -0.01564 0.54790 R3 0.11127 -0.00478 0.23394 R4 -0.00278 -0.00573 -0.00356 0.55364 R5 -0.00328 -0.00770 -0.00338 0.00815 0.55572 R6 -0.05232 -0.00043 -0.09064 -0.00319 -0.00302 A1 0.01629 0.01824 0.02135 0.00373 0.00417 A2 -0.00748 -0.00328 -0.00039 0.00004 0.00046 A3 0.00049 -0.00005 -0.00013 -0.00069 -0.00224 A4 0.00081 0.00042 0.00085 -0.00126 0.00087 A5 0.00122 -0.00100 0.00221 0.00264 0.00286 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00023 0.00202 0.00025 -0.00404 -0.00483 D2 -0.00019 -0.00250 -0.00019 0.00431 0.00517 D3 -0.00004 0.00117 0.00108 0.00159 0.00077 R6 A1 A2 A3 A4 R6 0.07001 A1 -0.00609 0.15393 A2 0.00034 -0.00054 0.15565 A3 -0.00016 -0.00198 -0.00428 0.02210 A4 0.00034 -0.00145 -0.00548 0.00572 0.01347 A5 -0.00074 -0.00196 -0.00054 -0.00025 0.00248 A6 0.00007 0.00005 0.00006 -0.00176 0.00300 D1 -0.00007 -0.00221 -0.00339 0.00144 -0.00109 D2 0.00013 0.00288 0.00347 -0.00099 0.00010 D3 0.00037 0.00046 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00738 A6 0.00016 0.00336 D1 -0.00070 -0.00074 0.00236 D2 0.00065 -0.00004 -0.00116 0.00198 D3 0.00338 -0.00075 -0.00023 0.00060 0.01611 ITU= 0 Eigenvalues --- 0.00088 0.00168 0.00209 0.00870 0.01340 Eigenvalues --- 0.11218 0.14912 0.24671 0.54397 0.54667 Eigenvalues --- 0.567721000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.99326969D-04 EMin= 8.81940644D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00754515 RMS(Int)= 0.00001345 Iteration 2 RMS(Cart)= 0.00001282 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.51955 -0.00673 0.00000 0.00000 0.00000 6.51955 R2 1.81920 0.00014 0.00000 0.00003 0.00003 1.81923 R3 1.85853 -0.01033 0.00000 -0.02867 -0.02866 1.82987 R4 1.82078 0.00000 0.00000 -0.00003 -0.00003 1.82075 R5 1.82078 0.00000 0.00000 -0.00003 -0.00003 1.82075 R6 4.66121 0.00360 0.00000 0.02860 0.02861 4.68982 A1 1.82996 -0.00079 0.00000 -0.00007 -0.00007 1.82989 A2 1.83919 -0.00001 0.00000 -0.00008 -0.00008 1.83911 A3 1.97084 0.00000 0.00000 0.00228 0.00227 1.97311 A4 1.97066 -0.00000 0.00000 0.00233 0.00232 1.97298 A5 3.15841 -0.00006 0.00000 -0.00266 -0.00266 3.15575 A6 3.14171 -0.00000 0.00000 0.00000 0.00000 3.14171 D1 2.10105 -0.00001 0.00000 -0.00174 -0.00174 2.09931 D2 -2.10127 0.00001 0.00000 0.00207 0.00207 -2.09919 D3 2.15885 -0.00000 0.00000 0.00421 0.00421 2.16306 Item Value Threshold Converged? Maximum Force 0.006966 0.000450 NO RMS Force 0.002641 0.000300 NO Maximum Displacement 0.026073 0.001800 NO RMS Displacement 0.007543 0.001200 NO Predicted change in Energy=-1.999945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.046545 -0.081726 -0.398933 2 8 0 0.041117 0.066192 3.046779 3 1 0 0.937235 0.052995 3.400512 4 1 0 -0.360498 0.868323 3.398379 5 1 0 -0.546211 -0.877466 -0.608491 6 1 0 -0.027141 -0.048579 0.568629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.450000 0.000000 3 H 3.927055 0.963499 0.000000 4 H 3.926925 0.963499 1.532604 0.000000 5 H 0.962696 3.820529 4.374755 4.374618 0.000000 6 H 0.968325 2.481745 2.993309 2.993212 1.530392 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.4879077 4.6016324 4.5998087 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.6300959024 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= 78 RedAO= T EigKep= 1.90D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000081 -0.000246 0.001858 Rot= 1.000000 0.000124 -0.000072 0.000008 Ang= 0.02 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.925279190 A.U. after 9 cycles NFock= 9 Conv=0.31D-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 0.000075702 0.000127870 0.003029732 2 8 -0.000078605 -0.000132314 -0.003041862 3 1 -0.000000024 0.000000123 0.000000077 4 1 0.000000191 0.000000084 -0.000000007 5 1 0.000000043 0.000000009 0.000001469 6 1 0.000002693 0.000004227 0.000010592 ------------------------------------------------------------------- Cartesian Forces: Max 0.003041862 RMS 0.001013194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002026892 RMS 0.000640954 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= -2.03D-04 DEPred=-2.00D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 4.7036D-01 1.2306D-01 Trust test= 1.02D+00 RLast= 4.10D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08335 R2 -0.01564 0.54790 R3 0.11152 -0.00479 0.23438 R4 -0.00278 -0.00573 -0.00356 0.55364 R5 -0.00328 -0.00770 -0.00338 0.00815 0.55572 R6 -0.05248 -0.00042 -0.09093 -0.00319 -0.00302 A1 0.01626 0.01824 0.02129 0.00373 0.00417 A2 -0.00752 -0.00328 -0.00046 0.00004 0.00046 A3 0.00048 -0.00005 -0.00014 -0.00069 -0.00224 A4 0.00079 0.00042 0.00081 -0.00126 0.00087 A5 0.00110 -0.00100 0.00198 0.00264 0.00286 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00020 0.00202 0.00020 -0.00404 -0.00483 D2 -0.00016 -0.00251 -0.00015 0.00431 0.00517 D3 -0.00008 0.00117 0.00099 0.00159 0.00077 R6 A1 A2 A3 A4 R6 0.07019 A1 -0.00606 0.15392 A2 0.00037 -0.00054 0.15565 A3 -0.00016 -0.00198 -0.00428 0.02210 A4 0.00036 -0.00146 -0.00548 0.00572 0.01347 A5 -0.00063 -0.00198 -0.00054 -0.00025 0.00248 A6 0.00007 0.00005 0.00006 -0.00176 0.00300 D1 -0.00005 -0.00221 -0.00339 0.00144 -0.00109 D2 0.00010 0.00289 0.00347 -0.00099 0.00010 D3 0.00041 0.00045 -0.00218 -0.01392 -0.00665 A5 A6 D1 D2 D3 A5 0.00737 A6 0.00016 0.00336 D1 -0.00070 -0.00074 0.00236 D2 0.00065 -0.00004 -0.00116 0.00198 D3 0.00338 -0.00075 -0.00023 0.00060 0.01611 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00168 0.00209 0.00870 0.01341 Eigenvalues --- 0.11222 0.14916 0.24725 0.54397 0.54667 Eigenvalues --- 0.567721000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.41555184D-08 EMin= 8.81944281D-04 Quartic linear search produced a step of -0.00068. Iteration 1 RMS(Cart)= 0.00090516 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.51955 -0.00203 -0.00000 0.00000 0.00000 6.51955 R2 1.81923 -0.00000 -0.00000 0.00000 0.00000 1.81923 R3 1.82987 -0.00101 0.00002 0.00000 0.00002 1.82989 R4 1.82075 0.00000 0.00000 -0.00000 -0.00000 1.82075 R5 1.82075 -0.00000 0.00000 -0.00000 -0.00000 1.82075 R6 4.68982 -0.00102 -0.00002 -0.00004 -0.00005 4.68976 A1 1.82989 -0.00000 0.00000 -0.00006 -0.00006 1.82983 A2 1.83911 0.00000 0.00000 0.00001 0.00001 1.83912 A3 1.97311 -0.00000 -0.00000 0.00054 0.00054 1.97365 A4 1.97298 0.00000 -0.00000 0.00052 0.00051 1.97349 A5 3.15575 0.00001 0.00000 -0.00179 -0.00178 3.15397 A6 3.14171 0.00000 -0.00000 0.00002 0.00002 3.14174 D1 2.09931 0.00000 0.00000 -0.00056 -0.00056 2.09875 D2 -2.09919 -0.00000 -0.00000 0.00059 0.00059 -2.09861 D3 2.16306 0.00000 -0.00000 0.00100 0.00100 2.16406 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001846 0.001800 NO RMS Displacement 0.000905 0.001200 YES Predicted change in Energy=-3.797494D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.046645 -0.081882 -0.399367 2 8 0 0.041218 0.066341 3.046327 3 1 0 0.937061 0.052717 3.400741 4 1 0 -0.360681 0.868039 3.398587 5 1 0 -0.546479 -0.877874 -0.607566 6 1 0 -0.026515 -0.047602 0.568154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.450000 0.000000 3 H 3.927673 0.963498 0.000000 4 H 3.927521 0.963498 1.532609 0.000000 5 H 0.962696 3.819407 4.374176 4.374014 0.000000 6 H 0.968337 2.481716 2.993676 2.993563 1.530369 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.5067881 4.6016238 4.5997910 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.6300505277 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= 78 RedAO= T EigKep= 1.90D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000103 -0.000161 -0.000586 Rot= 1.000000 0.000030 -0.000020 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.925279194 A.U. after 6 cycles NFock= 6 Conv=0.37D-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 0.000078501 0.000132294 0.003042800 2 8 -0.000077536 -0.000130643 -0.003040739 3 1 -0.000000128 0.000000030 -0.000000198 4 1 0.000000138 -0.000000011 -0.000000209 5 1 -0.000000250 -0.000000455 -0.000000132 6 1 -0.000000726 -0.000001216 -0.000001521 ------------------------------------------------------------------- Cartesian Forces: Max 0.003042800 RMS 0.001015203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002030569 RMS 0.000642113 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= -4.03D-09 DEPred=-3.80D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.32D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08376 R2 -0.01581 0.54795 R3 0.11231 -0.00514 0.23586 R4 -0.00274 -0.00574 -0.00347 0.55364 R5 -0.00324 -0.00771 -0.00329 0.00815 0.55573 R6 -0.05290 -0.00023 -0.09171 -0.00324 -0.00307 A1 0.01608 0.01835 0.02100 0.00370 0.00413 A2 -0.00750 -0.00326 -0.00039 0.00003 0.00045 A3 0.00053 -0.00006 -0.00005 -0.00068 -0.00223 A4 0.00084 0.00042 0.00094 -0.00126 0.00087 A5 0.00069 -0.00071 0.00138 0.00256 0.00278 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00021 0.00204 0.00025 -0.00405 -0.00483 D2 -0.00016 -0.00252 -0.00018 0.00432 0.00518 D3 -0.00004 0.00117 0.00110 0.00159 0.00077 R6 A1 A2 A3 A4 R6 0.07059 A1 -0.00592 0.15393 A2 0.00033 -0.00060 0.15562 A3 -0.00021 -0.00201 -0.00428 0.02211 A4 0.00028 -0.00151 -0.00550 0.00572 0.01346 A5 -0.00035 -0.00203 -0.00072 -0.00033 0.00232 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00008 -0.00225 -0.00341 0.00143 -0.00110 D2 0.00012 0.00292 0.00349 -0.00099 0.00011 D3 0.00035 0.00040 -0.00221 -0.01392 -0.00666 A5 A6 D1 D2 D3 A5 0.00700 A6 0.00016 0.00336 D1 -0.00083 -0.00074 0.00234 D2 0.00075 -0.00004 -0.00115 0.00197 D3 0.00322 -0.00075 -0.00025 0.00061 0.01609 ITU= 0 1 0 Eigenvalues --- 0.00088 0.00168 0.00210 0.00840 0.01327 Eigenvalues --- 0.11223 0.14934 0.24877 0.54401 0.54667 Eigenvalues --- 0.567751000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.25627749D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.69392 0.30608 Iteration 1 RMS(Cart)= 0.00026550 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000024 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 6.51955 -0.00203 -0.00000 0.00000 0.00000 6.51955 R2 1.81923 0.00000 -0.00000 0.00000 0.00000 1.81923 R3 1.82989 -0.00102 -0.00001 0.00000 -0.00000 1.82989 R4 1.82075 -0.00000 0.00000 0.00000 0.00000 1.82075 R5 1.82075 -0.00000 0.00000 0.00000 0.00000 1.82075 R6 4.68976 -0.00101 0.00002 -0.00001 0.00001 4.68977 A1 1.82983 -0.00000 0.00002 -0.00001 0.00001 1.82984 A2 1.83912 0.00000 -0.00000 -0.00000 -0.00000 1.83912 A3 1.97365 -0.00000 -0.00016 -0.00002 -0.00018 1.97346 A4 1.97349 0.00000 -0.00016 -0.00001 -0.00017 1.97332 A5 3.15397 0.00002 0.00055 -0.00003 0.00051 3.15448 A6 3.14174 0.00000 -0.00001 -0.00001 -0.00002 3.14172 D1 2.09875 0.00000 0.00017 -0.00002 0.00015 2.09891 D2 -2.09861 -0.00000 -0.00018 -0.00004 -0.00022 -2.09882 D3 2.16406 0.00000 -0.00030 -0.00003 -0.00034 2.16372 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000523 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-3.943520D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.45 -DE/DX = -0.002 ! ! R2 R(1,5) 0.9627 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9683 -DE/DX = -0.001 ! ! R4 R(2,3) 0.9635 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9635 -DE/DX = 0.0 ! ! R6 R(2,6) 2.4817 -DE/DX = -0.001 ! ! A1 A(5,1,6) 104.8416 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3739 -DE/DX = 0.0 ! ! A3 A(3,2,6) 113.0817 -DE/DX = 0.0 ! ! A4 A(4,2,6) 113.0728 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 180.7091 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 180.0082 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 120.2498 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -120.2414 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 123.9915 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01049552 RMS(Int)= 0.00845093 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00845093 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00845093 Iteration 1 RMS(Cart)= 0.00349930 RMS(Int)= 0.00281679 Iteration 2 RMS(Cart)= 0.00116648 RMS(Int)= 0.00311406 Iteration 3 RMS(Cart)= 0.00038882 RMS(Int)= 0.00332695 Iteration 4 RMS(Cart)= 0.00012960 RMS(Int)= 0.00340774 Iteration 5 RMS(Cart)= 0.00004320 RMS(Int)= 0.00343566 Iteration 6 RMS(Cart)= 0.00001440 RMS(Int)= 0.00344507 Iteration 7 RMS(Cart)= 0.00000480 RMS(Int)= 0.00344822 Iteration 8 RMS(Cart)= 0.00000160 RMS(Int)= 0.00344927 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.00344962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.048489 -0.084852 -0.416660 2 8 0 0.042556 0.068508 3.058767 3 1 0 0.938721 0.055396 3.412385 4 1 0 -0.359001 0.870723 3.410238 5 1 0 -0.548451 -0.881080 -0.623647 6 1 0 -0.027376 -0.048957 0.565792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.479999 0.000000 3 H 3.956746 0.963499 0.000000 4 H 3.956601 0.963499 1.532595 0.000000 5 H 0.962697 3.848530 4.402070 4.401924 0.000000 6 H 0.983334 2.496720 3.007877 3.007767 1.542307 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.4567650 4.5254797 4.5237304 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.4383892851 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= 78 RedAO= T EigKep= 1.95D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001578 -0.002508 -0.003220 Rot= 1.000000 0.000375 -0.000235 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.924904245 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0035 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 0.000734836 0.001208623 0.016610454 2 8 -0.000076931 -0.000129821 -0.003087253 3 1 0.000000609 -0.000002083 0.000002137 4 1 -0.000002116 -0.000000258 0.000002165 5 1 -0.000124242 -0.000196862 0.000392519 6 1 -0.000532156 -0.000879599 -0.013920022 ------------------------------------------------------------------- Cartesian Forces: Max 0.016610454 RMS 0.005177376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010330121 RMS 0.003321287 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 0.08376 R2 -0.01581 0.54795 R3 0.11231 -0.00514 0.23586 R4 -0.00274 -0.00574 -0.00347 0.55364 R5 -0.00324 -0.00771 -0.00329 0.00815 0.55573 R6 -0.05290 -0.00023 -0.09171 -0.00324 -0.00307 A1 0.01608 0.01835 0.02100 0.00370 0.00413 A2 -0.00750 -0.00326 -0.00039 0.00003 0.00045 A3 0.00053 -0.00006 -0.00005 -0.00068 -0.00223 A4 0.00084 0.00042 0.00094 -0.00126 0.00087 A5 0.00069 -0.00071 0.00138 0.00256 0.00278 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00021 0.00204 0.00025 -0.00405 -0.00483 D2 -0.00016 -0.00252 -0.00018 0.00432 0.00518 D3 -0.00004 0.00117 0.00110 0.00159 0.00077 R6 A1 A2 A3 A4 R6 0.07059 A1 -0.00592 0.15393 A2 0.00033 -0.00060 0.15562 A3 -0.00021 -0.00201 -0.00428 0.02211 A4 0.00028 -0.00151 -0.00550 0.00572 0.01346 A5 -0.00035 -0.00203 -0.00072 -0.00033 0.00232 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00008 -0.00225 -0.00341 0.00143 -0.00110 D2 0.00012 0.00292 0.00349 -0.00099 0.00011 D3 0.00035 0.00040 -0.00221 -0.01392 -0.00666 A5 A6 D1 D2 D3 A5 0.00700 A6 0.00016 0.00336 D1 -0.00083 -0.00074 0.00234 D2 0.00075 -0.00004 -0.00115 0.00197 D3 0.00322 -0.00075 -0.00025 0.00061 0.01609 ITU= 0 Eigenvalues --- 0.00088 0.00168 0.00210 0.00840 0.01327 Eigenvalues --- 0.11224 0.14934 0.24877 0.54401 0.54667 Eigenvalues --- 0.567751000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.96940121D-04 EMin= 8.82147567D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824468 RMS(Int)= 0.00002654 Iteration 2 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.57625 -0.00671 0.00000 0.00000 0.00000 6.57625 R2 1.81923 0.00014 0.00000 0.00002 0.00002 1.81925 R3 1.85823 -0.01033 0.00000 -0.02844 -0.02843 1.82980 R4 1.82075 0.00000 0.00000 -0.00003 -0.00003 1.82072 R5 1.82075 0.00000 0.00000 -0.00003 -0.00003 1.82072 R6 4.71812 0.00362 0.00000 0.02835 0.02836 4.74648 A1 1.82984 -0.00079 0.00000 -0.00026 -0.00026 1.82958 A2 1.83910 -0.00000 0.00000 -0.00007 -0.00008 1.83901 A3 1.97347 0.00000 0.00000 0.00321 0.00320 1.97667 A4 1.97332 0.00000 0.00000 0.00329 0.00329 1.97660 A5 3.15401 -0.00004 0.00000 -0.00525 -0.00525 3.14877 A6 3.14172 -0.00000 0.00000 0.00002 0.00002 3.14173 D1 2.09888 -0.00001 0.00000 -0.00243 -0.00244 2.09644 D2 -2.09880 0.00001 0.00000 0.00333 0.00333 -2.09546 D3 2.16371 -0.00000 0.00000 0.00600 0.00600 2.16971 Item Value Threshold Converged? Maximum Force 0.006977 0.000450 NO RMS Force 0.002645 0.000300 NO Maximum Displacement 0.027378 0.001800 NO RMS Displacement 0.008240 0.001200 NO Predicted change in Energy=-1.987912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.048722 -0.085453 -0.415928 2 8 0 0.043359 0.069753 3.059389 3 1 0 0.938124 0.054582 3.416406 4 1 0 -0.359632 0.869714 3.414292 5 1 0 -0.549454 -0.882320 -0.618588 6 1 0 -0.025716 -0.046538 0.551304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.480000 0.000000 3 H 3.959831 0.963481 0.000000 4 H 3.959747 0.963481 1.532519 0.000000 5 H 0.962705 3.845176 4.401346 4.401110 0.000000 6 H 0.968288 2.511729 3.024570 3.024519 1.530190 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.7033784 4.5240465 4.5222010 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.4953759285 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= 78 RedAO= T EigKep= 1.92D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000129 -0.000507 0.000890 Rot= 1.000000 0.000177 -0.000096 0.000018 Ang= 0.02 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.925107579 A.U. after 9 cycles NFock= 9 Conv=0.28D-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 0.000085134 0.000143655 0.003120186 2 8 -0.000078435 -0.000132397 -0.002999877 3 1 -0.000000550 -0.000000839 -0.000001788 4 1 -0.000000433 -0.000000487 -0.000001731 5 1 -0.000006429 -0.000010587 -0.000011881 6 1 0.000000715 0.000000656 -0.000104910 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120186 RMS 0.001021918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002039912 RMS 0.000645383 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= -2.03D-04 DEPred=-1.99D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 4.7036D-01 1.2422D-01 Trust test= 1.02D+00 RLast= 4.14D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08338 R2 -0.01564 0.54794 R3 0.11161 -0.00480 0.23460 R4 -0.00276 -0.00574 -0.00350 0.55364 R5 -0.00325 -0.00771 -0.00331 0.00815 0.55573 R6 -0.05254 -0.00040 -0.09106 -0.00323 -0.00306 A1 0.01627 0.01837 0.02139 0.00370 0.00413 A2 -0.00758 -0.00326 -0.00054 0.00003 0.00045 A3 0.00047 -0.00006 -0.00017 -0.00068 -0.00223 A4 0.00077 0.00042 0.00079 -0.00126 0.00087 A5 0.00069 -0.00070 0.00139 0.00256 0.00278 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00014 0.00204 0.00012 -0.00405 -0.00483 D2 -0.00011 -0.00252 -0.00006 0.00432 0.00518 D3 -0.00010 0.00117 0.00099 0.00159 0.00077 R6 A1 A2 A3 A4 R6 0.07026 A1 -0.00611 0.15401 A2 0.00040 -0.00061 0.15562 A3 -0.00015 -0.00202 -0.00428 0.02211 A4 0.00036 -0.00153 -0.00550 0.00572 0.01346 A5 -0.00036 -0.00203 -0.00072 -0.00033 0.00232 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00001 -0.00226 -0.00341 0.00143 -0.00110 D2 0.00007 0.00293 0.00349 -0.00099 0.00011 D3 0.00040 0.00039 -0.00221 -0.01392 -0.00666 A5 A6 D1 D2 D3 A5 0.00700 A6 0.00016 0.00336 D1 -0.00083 -0.00074 0.00234 D2 0.00075 -0.00004 -0.00115 0.00197 D3 0.00322 -0.00075 -0.00025 0.00061 0.01609 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00168 0.00210 0.00840 0.01328 Eigenvalues --- 0.11231 0.14920 0.24754 0.54400 0.54667 Eigenvalues --- 0.567741000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.72717802D-08 EMin= 8.82151893D-04 Quartic linear search produced a step of 0.00712. Iteration 1 RMS(Cart)= 0.00091811 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.57625 -0.00204 0.00000 0.00000 0.00000 6.57625 R2 1.81925 0.00001 0.00000 0.00002 0.00002 1.81927 R3 1.82980 -0.00107 -0.00020 -0.00001 -0.00021 1.82959 R4 1.82072 -0.00000 -0.00000 0.00000 0.00000 1.82072 R5 1.82072 -0.00000 -0.00000 0.00000 0.00000 1.82072 R6 4.74648 -0.00097 0.00020 0.00003 0.00023 4.74671 A1 1.82958 0.00002 -0.00000 0.00018 0.00018 1.82976 A2 1.83901 0.00000 -0.00000 -0.00000 -0.00001 1.83901 A3 1.97667 -0.00000 0.00002 -0.00070 -0.00067 1.97600 A4 1.97660 -0.00000 0.00002 -0.00067 -0.00065 1.97596 A5 3.14877 0.00001 -0.00004 0.00172 0.00168 3.15045 A6 3.14173 0.00000 0.00000 -0.00004 -0.00004 3.14170 D1 2.09644 0.00000 -0.00002 0.00042 0.00040 2.09685 D2 -2.09546 -0.00000 0.00002 -0.00095 -0.00092 -2.09639 D3 2.16971 -0.00000 0.00004 -0.00130 -0.00125 2.16845 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001763 0.001800 YES RMS Displacement 0.000918 0.001200 YES Predicted change in Energy=-1.487482D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.48 -DE/DX = -0.002 ! ! R2 R(1,5) 0.9627 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9683 -DE/DX = -0.0011 ! ! R4 R(2,3) 0.9635 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9635 -DE/DX = 0.0 ! ! R6 R(2,6) 2.5117 -DE/DX = -0.001 ! ! A1 A(5,1,6) 104.8272 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3678 -DE/DX = 0.0 ! ! A3 A(3,2,6) 113.2549 -DE/DX = 0.0 ! ! A4 A(4,2,6) 113.2509 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 180.411 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 180.0081 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 120.1174 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -120.0612 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 124.3151 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01051268 RMS(Int)= 0.00845111 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00845111 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00845111 Iteration 1 RMS(Cart)= 0.00350500 RMS(Int)= 0.00281691 Iteration 2 RMS(Cart)= 0.00116840 RMS(Int)= 0.00311420 Iteration 3 RMS(Cart)= 0.00038947 RMS(Int)= 0.00332711 Iteration 4 RMS(Cart)= 0.00012982 RMS(Int)= 0.00340791 Iteration 5 RMS(Cart)= 0.00004327 RMS(Int)= 0.00343583 Iteration 6 RMS(Cart)= 0.00001442 RMS(Int)= 0.00344524 Iteration 7 RMS(Cart)= 0.00000481 RMS(Int)= 0.00344839 Iteration 8 RMS(Cart)= 0.00000160 RMS(Int)= 0.00344944 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.00344979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.050551 -0.088295 -0.432833 2 8 0 0.044591 0.071791 3.072223 3 1 0 0.939916 0.057438 3.427870 4 1 0 -0.357771 0.872659 3.425793 5 1 0 -0.551152 -0.885271 -0.635438 6 1 0 -0.027075 -0.048584 0.549259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.509999 0.000000 3 H 3.988394 0.963482 0.000000 4 H 3.988334 0.963482 1.532508 0.000000 5 H 0.962715 3.875258 4.429724 4.429595 0.000000 6 H 0.983174 2.526851 3.038538 3.038503 1.542144 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.6344918 4.4498087 4.4480536 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.3061681590 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= 78 RedAO= T EigKep= 1.97D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001555 -0.002337 -0.002701 Rot= 1.000000 0.000342 -0.000220 -0.000006 Ang= 0.05 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.924734766 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0035 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 0.000768587 0.001263067 0.016576154 2 8 -0.000078430 -0.000132341 -0.003041386 3 1 -0.000000446 -0.000001916 0.000002155 4 1 -0.000001487 -0.000001120 0.000002012 5 1 -0.000122861 -0.000194642 0.000394275 6 1 -0.000565362 -0.000933047 -0.013933209 ------------------------------------------------------------------- Cartesian Forces: Max 0.016576154 RMS 0.005173445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010326695 RMS 0.003318884 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 0.08338 R2 -0.01564 0.54794 R3 0.11161 -0.00480 0.23460 R4 -0.00276 -0.00574 -0.00350 0.55364 R5 -0.00325 -0.00771 -0.00331 0.00815 0.55573 R6 -0.05254 -0.00040 -0.09106 -0.00323 -0.00306 A1 0.01627 0.01837 0.02139 0.00370 0.00413 A2 -0.00758 -0.00326 -0.00054 0.00003 0.00045 A3 0.00047 -0.00006 -0.00017 -0.00068 -0.00223 A4 0.00077 0.00042 0.00079 -0.00126 0.00087 A5 0.00069 -0.00070 0.00139 0.00256 0.00278 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00014 0.00204 0.00012 -0.00405 -0.00483 D2 -0.00011 -0.00252 -0.00006 0.00432 0.00518 D3 -0.00010 0.00117 0.00099 0.00159 0.00077 R6 A1 A2 A3 A4 R6 0.07026 A1 -0.00611 0.15401 A2 0.00040 -0.00061 0.15562 A3 -0.00015 -0.00202 -0.00428 0.02211 A4 0.00036 -0.00153 -0.00550 0.00572 0.01346 A5 -0.00036 -0.00203 -0.00072 -0.00033 0.00232 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 -0.00001 -0.00226 -0.00341 0.00143 -0.00110 D2 0.00007 0.00293 0.00349 -0.00099 0.00011 D3 0.00040 0.00039 -0.00221 -0.01392 -0.00666 A5 A6 D1 D2 D3 A5 0.00700 A6 0.00016 0.00336 D1 -0.00083 -0.00074 0.00234 D2 0.00075 -0.00004 -0.00115 0.00197 D3 0.00322 -0.00075 -0.00025 0.00061 0.01609 ITU= 0 Eigenvalues --- 0.00088 0.00168 0.00210 0.00840 0.01328 Eigenvalues --- 0.11229 0.14920 0.24754 0.54400 0.54667 Eigenvalues --- 0.567741000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.00133167D-04 EMin= 8.82149391D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00707754 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.63294 -0.00668 0.00000 0.00000 0.00000 6.63294 R2 1.81927 0.00014 0.00000 0.00003 0.00003 1.81930 R3 1.85793 -0.01033 0.00000 -0.02864 -0.02864 1.82929 R4 1.82072 0.00000 0.00000 -0.00003 -0.00003 1.82069 R5 1.82072 0.00000 0.00000 -0.00003 -0.00003 1.82069 R6 4.77506 0.00364 0.00000 0.02864 0.02864 4.80369 A1 1.82976 -0.00079 0.00000 -0.00003 -0.00003 1.82973 A2 1.83900 -0.00000 0.00000 -0.00011 -0.00011 1.83888 A3 1.97600 0.00000 0.00000 0.00154 0.00154 1.97754 A4 1.97595 0.00000 0.00000 0.00166 0.00165 1.97760 A5 3.15013 -0.00003 0.00000 -0.00030 -0.00030 3.14983 A6 3.14169 -0.00000 0.00000 -0.00001 -0.00001 3.14168 D1 2.09683 -0.00001 0.00000 -0.00103 -0.00103 2.09580 D2 -2.09637 0.00001 0.00000 0.00127 0.00127 -2.09510 D3 2.16844 0.00000 0.00000 0.00289 0.00289 2.17133 Item Value Threshold Converged? Maximum Force 0.006985 0.000450 NO RMS Force 0.002649 0.000300 NO Maximum Displacement 0.024847 0.001800 NO RMS Displacement 0.007077 0.001200 NO Predicted change in Energy=-2.003966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.050557 -0.088389 -0.430820 2 8 0 0.045054 0.072556 3.074184 3 1 0 0.939808 0.057374 3.431184 4 1 0 -0.357824 0.872510 3.429190 5 1 0 -0.551298 -0.885411 -0.632972 6 1 0 -0.027224 -0.048903 0.536110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.510000 0.000000 3 H 3.989630 0.963465 0.000000 4 H 3.989664 0.963465 1.532416 0.000000 5 H 0.962732 3.875093 4.430531 4.430449 0.000000 6 H 0.968018 2.542006 3.054161 3.054211 1.530083 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.8095300 4.4484529 4.4466368 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.3639280672 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= 78 RedAO= T EigKep= 1.94D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000080 0.000021 0.002625 Rot= 1.000000 0.000080 -0.000042 0.000010 Ang= 0.01 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.924938263 A.U. after 9 cycles NFock= 9 Conv=0.25D-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 0.000072307 0.000122485 0.002954974 2 8 -0.000082405 -0.000138836 -0.002959381 3 1 0.000000292 -0.000001265 -0.000000440 4 1 -0.000001225 -0.000000159 -0.000000878 5 1 0.000000895 0.000001269 -0.000001059 6 1 0.000010135 0.000016506 0.000006784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002959381 RMS 0.000987042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974177 RMS 0.000624316 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= -2.03D-04 DEPred=-2.00D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-02 DXNew= 4.7036D-01 1.2211D-01 Trust test= 1.02D+00 RLast= 4.07D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08348 R2 -0.01565 0.54794 R3 0.11182 -0.00483 0.23503 R4 -0.00275 -0.00574 -0.00349 0.55364 R5 -0.00325 -0.00771 -0.00331 0.00815 0.55573 R6 -0.05266 -0.00039 -0.09131 -0.00323 -0.00306 A1 0.01630 0.01837 0.02145 0.00370 0.00413 A2 -0.00758 -0.00326 -0.00055 0.00003 0.00045 A3 0.00047 -0.00006 -0.00017 -0.00068 -0.00223 A4 0.00074 0.00042 0.00074 -0.00126 0.00087 A5 0.00042 -0.00070 0.00085 0.00256 0.00278 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00011 0.00204 0.00005 -0.00405 -0.00483 D2 -0.00008 -0.00252 -0.00000 0.00432 0.00518 D3 -0.00014 0.00117 0.00091 0.00159 0.00077 R6 A1 A2 A3 A4 R6 0.07041 A1 -0.00614 0.15401 A2 0.00041 -0.00061 0.15562 A3 -0.00015 -0.00202 -0.00428 0.02211 A4 0.00038 -0.00153 -0.00550 0.00572 0.01346 A5 -0.00009 -0.00207 -0.00072 -0.00033 0.00232 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 0.00002 -0.00227 -0.00341 0.00143 -0.00110 D2 0.00004 0.00293 0.00349 -0.00099 0.00011 D3 0.00044 0.00038 -0.00221 -0.01392 -0.00666 A5 A6 D1 D2 D3 A5 0.00700 A6 0.00016 0.00336 D1 -0.00083 -0.00074 0.00234 D2 0.00075 -0.00004 -0.00115 0.00197 D3 0.00322 -0.00075 -0.00025 0.00061 0.01609 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00168 0.00210 0.00840 0.01328 Eigenvalues --- 0.11230 0.14920 0.24807 0.54401 0.54667 Eigenvalues --- 0.567741000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.28495197D-07 EMin= 8.82150058D-04 Quartic linear search produced a step of -0.00051. Iteration 1 RMS(Cart)= 0.00277252 RMS(Int)= 0.00000721 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000350 Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.63294 -0.00197 -0.00000 0.00000 -0.00000 6.63294 R2 1.81930 -0.00000 -0.00000 0.00000 0.00000 1.81930 R3 1.82929 -0.00098 0.00001 -0.00001 0.00002 1.82931 R4 1.82069 0.00000 0.00000 -0.00000 -0.00000 1.82068 R5 1.82069 0.00000 0.00000 -0.00000 -0.00000 1.82068 R6 4.80369 -0.00099 -0.00001 -0.00005 -0.00006 4.80364 A1 1.82973 0.00000 0.00000 -0.00009 -0.00009 1.82964 A2 1.83888 0.00000 0.00000 0.00004 0.00004 1.83892 A3 1.97754 -0.00000 -0.00000 0.00161 0.00161 1.97914 A4 1.97760 -0.00000 -0.00000 0.00149 0.00149 1.97910 A5 3.14983 -0.00001 0.00000 -0.00550 -0.00550 3.14432 A6 3.14168 -0.00000 0.00000 0.00005 0.00005 3.14173 D1 2.09580 -0.00000 0.00000 -0.00182 -0.00182 2.09398 D2 -2.09510 0.00000 -0.00000 0.00167 0.00167 -2.09342 D3 2.17133 -0.00000 -0.00000 0.00299 0.00299 2.17432 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005710 0.001800 NO RMS Displacement 0.002773 0.001200 NO Predicted change in Energy=-4.571138D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.050909 -0.088875 -0.432109 2 8 0 0.045356 0.073003 3.072834 3 1 0 0.939273 0.056501 3.431864 4 1 0 -0.358365 0.871665 3.429778 5 1 0 -0.552070 -0.886675 -0.630116 6 1 0 -0.025327 -0.045881 0.534624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.510000 0.000000 3 H 3.991477 0.963464 0.000000 4 H 3.991409 0.963464 1.532436 0.000000 5 H 0.962732 3.871658 4.428698 4.428546 0.000000 6 H 0.968027 2.541975 3.055313 3.055278 1.530036 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.8618484 4.4484427 4.4466026 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.3639164245 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= 78 RedAO= T EigKep= 1.94D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000369 -0.000495 -0.001748 Rot= 1.000000 0.000089 -0.000064 -0.000009 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.924938313 A.U. after 7 cycles NFock= 7 Conv=0.45D-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 0.000082484 0.000138487 0.002964173 2 8 -0.000080144 -0.000134991 -0.002957625 3 1 -0.000000046 -0.000000658 -0.000000510 4 1 -0.000000548 -0.000000220 -0.000000652 5 1 0.000000471 0.000000687 -0.000000199 6 1 -0.000002217 -0.000003305 -0.000005187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002964173 RMS 0.000988392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001977156 RMS 0.000625234 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= -4.99D-08 DEPred=-4.57D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.08D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08352 R2 -0.01565 0.54793 R3 0.11191 -0.00482 0.23523 R4 -0.00275 -0.00574 -0.00348 0.55364 R5 -0.00325 -0.00771 -0.00330 0.00815 0.55573 R6 -0.05272 -0.00039 -0.09147 -0.00324 -0.00306 A1 0.01632 0.01839 0.02146 0.00370 0.00414 A2 -0.00759 -0.00325 -0.00058 0.00003 0.00045 A3 0.00047 -0.00006 -0.00016 -0.00068 -0.00223 A4 0.00073 0.00041 0.00074 -0.00126 0.00087 A5 0.00024 -0.00084 0.00053 0.00252 0.00274 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00010 0.00203 0.00002 -0.00405 -0.00483 D2 -0.00006 -0.00251 0.00003 0.00432 0.00518 D3 -0.00014 0.00117 0.00090 0.00159 0.00077 R6 A1 A2 A3 A4 R6 0.07052 A1 -0.00617 0.15399 A2 0.00043 -0.00062 0.15562 A3 -0.00016 -0.00202 -0.00428 0.02211 A4 0.00040 -0.00152 -0.00549 0.00572 0.01345 A5 0.00032 -0.00193 -0.00056 -0.00036 0.00226 A6 0.00007 0.00005 0.00006 -0.00176 0.00300 D1 0.00006 -0.00226 -0.00340 0.00143 -0.00111 D2 0.00000 0.00293 0.00348 -0.00099 0.00011 D3 0.00046 0.00038 -0.00220 -0.01392 -0.00666 A5 A6 D1 D2 D3 A5 0.00664 A6 0.00015 0.00336 D1 -0.00081 -0.00074 0.00235 D2 0.00072 -0.00004 -0.00115 0.00197 D3 0.00323 -0.00075 -0.00025 0.00061 0.01609 ITU= 0 1 0 Eigenvalues --- 0.00088 0.00166 0.00205 0.00823 0.01319 Eigenvalues --- 0.11237 0.14917 0.24838 0.54400 0.54667 Eigenvalues --- 0.567741000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.46920304D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.73624 0.26376 Iteration 1 RMS(Cart)= 0.00072937 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000045 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 6.63294 -0.00198 0.00000 0.00000 0.00000 6.63294 R2 1.81930 -0.00000 -0.00000 -0.00000 -0.00000 1.81930 R3 1.82931 -0.00099 -0.00000 -0.00001 -0.00001 1.82930 R4 1.82068 -0.00000 0.00000 -0.00000 0.00000 1.82068 R5 1.82068 -0.00000 0.00000 -0.00000 0.00000 1.82068 R6 4.80364 -0.00099 0.00002 0.00000 0.00002 4.80365 A1 1.82964 0.00000 0.00002 0.00001 0.00003 1.82967 A2 1.83892 0.00000 -0.00001 0.00001 -0.00000 1.83892 A3 1.97914 -0.00000 -0.00042 0.00000 -0.00042 1.97872 A4 1.97910 -0.00000 -0.00039 -0.00003 -0.00043 1.97867 A5 3.14432 0.00001 0.00145 -0.00001 0.00144 3.14576 A6 3.14173 -0.00000 -0.00001 -0.00001 -0.00002 3.14171 D1 2.09398 0.00000 0.00048 -0.00006 0.00042 2.09440 D2 -2.09342 -0.00000 -0.00044 -0.00007 -0.00051 -2.09394 D3 2.17432 0.00000 -0.00079 -0.00001 -0.00080 2.17352 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001475 0.001800 YES RMS Displacement 0.000729 0.001200 YES Predicted change in Energy=-4.871074D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.51 -DE/DX = -0.002 ! ! R2 R(1,5) 0.9627 -DE/DX = 0.0 ! ! R3 R(1,6) 0.968 -DE/DX = -0.001 ! ! R4 R(2,3) 0.9635 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9635 -DE/DX = 0.0 ! ! R6 R(2,6) 2.542 -DE/DX = -0.001 ! ! A1 A(5,1,6) 104.8304 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3624 -DE/DX = 0.0 ! ! A3 A(3,2,6) 113.3965 -DE/DX = 0.0 ! ! A4 A(4,2,6) 113.3938 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 180.1565 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 180.008 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 119.9764 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -119.9444 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 124.5792 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01053268 RMS(Int)= 0.00845120 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00845120 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00845120 Iteration 1 RMS(Cart)= 0.00351153 RMS(Int)= 0.00281693 Iteration 2 RMS(Cart)= 0.00117059 RMS(Int)= 0.00311424 Iteration 3 RMS(Cart)= 0.00039020 RMS(Int)= 0.00332715 Iteration 4 RMS(Cart)= 0.00013007 RMS(Int)= 0.00340796 Iteration 5 RMS(Cart)= 0.00004336 RMS(Int)= 0.00343588 Iteration 6 RMS(Cart)= 0.00001445 RMS(Int)= 0.00344529 Iteration 7 RMS(Cart)= 0.00000482 RMS(Int)= 0.00344844 Iteration 8 RMS(Cart)= 0.00000161 RMS(Int)= 0.00344949 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00344984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.052712 -0.091770 -0.449131 2 8 0 0.046667 0.075123 3.085535 3 1 0 0.941046 0.059348 3.443445 4 1 0 -0.356578 0.874527 3.441358 5 1 0 -0.553876 -0.889628 -0.646892 6 1 0 -0.026589 -0.047863 0.532561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.539999 0.000000 3 H 4.020267 0.963464 0.000000 4 H 4.020196 0.963464 1.532433 0.000000 5 H 0.962731 3.901590 4.457152 4.457012 0.000000 6 H 0.983021 2.556984 3.069374 3.069332 1.541982 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.8144601 4.3760196 4.3742584 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.1762980015 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= 78 RedAO= T EigKep= 1.99D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001484 -0.002346 -0.002867 Rot= 1.000000 0.000348 -0.000220 -0.000001 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.924567863 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0035 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 0.000807975 0.001325318 0.016538952 2 8 -0.000080385 -0.000135334 -0.002992578 3 1 -0.000000706 -0.000000954 0.000003325 4 1 -0.000000536 -0.000000982 0.000003252 5 1 -0.000122361 -0.000193785 0.000394942 6 1 -0.000603988 -0.000994263 -0.013947893 ------------------------------------------------------------------- Cartesian Forces: Max 0.016538952 RMS 0.005169527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010323137 RMS 0.003316262 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 0.08352 R2 -0.01565 0.54793 R3 0.11191 -0.00482 0.23523 R4 -0.00275 -0.00574 -0.00348 0.55364 R5 -0.00325 -0.00771 -0.00330 0.00815 0.55573 R6 -0.05272 -0.00039 -0.09147 -0.00324 -0.00306 A1 0.01632 0.01839 0.02146 0.00370 0.00414 A2 -0.00759 -0.00325 -0.00058 0.00003 0.00045 A3 0.00047 -0.00006 -0.00016 -0.00068 -0.00223 A4 0.00073 0.00041 0.00074 -0.00126 0.00087 A5 0.00024 -0.00084 0.00053 0.00252 0.00274 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00010 0.00203 0.00002 -0.00405 -0.00483 D2 -0.00006 -0.00251 0.00003 0.00432 0.00518 D3 -0.00014 0.00117 0.00090 0.00159 0.00077 R6 A1 A2 A3 A4 R6 0.07052 A1 -0.00617 0.15399 A2 0.00043 -0.00062 0.15562 A3 -0.00016 -0.00202 -0.00428 0.02211 A4 0.00040 -0.00152 -0.00549 0.00572 0.01345 A5 0.00032 -0.00193 -0.00056 -0.00036 0.00226 A6 0.00007 0.00005 0.00006 -0.00176 0.00300 D1 0.00006 -0.00226 -0.00340 0.00143 -0.00111 D2 0.00000 0.00293 0.00348 -0.00099 0.00011 D3 0.00046 0.00038 -0.00220 -0.01392 -0.00666 A5 A6 D1 D2 D3 A5 0.00664 A6 0.00015 0.00336 D1 -0.00081 -0.00074 0.00235 D2 0.00072 -0.00004 -0.00115 0.00197 D3 0.00323 -0.00075 -0.00025 0.00061 0.01609 ITU= 0 Eigenvalues --- 0.00088 0.00166 0.00205 0.00823 0.01319 Eigenvalues --- 0.11235 0.14917 0.24838 0.54400 0.54667 Eigenvalues --- 0.567741000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.99961523D-04 EMin= 8.82096164D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00774139 RMS(Int)= 0.00001833 Iteration 2 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.68963 -0.00666 0.00000 0.00000 -0.00000 6.68963 R2 1.81930 0.00014 0.00000 0.00003 0.00003 1.81933 R3 1.85764 -0.01032 0.00000 -0.02859 -0.02858 1.82906 R4 1.82068 0.00000 0.00000 -0.00003 -0.00003 1.82065 R5 1.82068 0.00000 0.00000 -0.00003 -0.00003 1.82065 R6 4.83200 0.00367 0.00000 0.02857 0.02857 4.86057 A1 1.82967 -0.00079 0.00000 -0.00007 -0.00007 1.82959 A2 1.83891 -0.00000 0.00000 -0.00010 -0.00010 1.83881 A3 1.97872 0.00000 0.00000 0.00236 0.00236 1.98108 A4 1.97867 0.00000 0.00000 0.00250 0.00250 1.98116 A5 3.14561 -0.00000 0.00000 -0.00371 -0.00371 3.14190 A6 3.14171 -0.00000 0.00000 -0.00007 -0.00007 3.14164 D1 2.09440 -0.00000 0.00000 -0.00212 -0.00212 2.09228 D2 -2.09393 0.00000 0.00000 0.00217 0.00218 -2.09175 D3 2.17351 0.00000 0.00000 0.00448 0.00448 2.17800 Item Value Threshold Converged? Maximum Force 0.006995 0.000450 NO RMS Force 0.002652 0.000300 NO Maximum Displacement 0.026487 0.001800 NO RMS Displacement 0.007739 0.001200 NO Predicted change in Energy=-2.003110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.052908 -0.092146 -0.447881 2 8 0 0.047263 0.076123 3.086698 3 1 0 0.940610 0.058742 3.447059 4 1 0 -0.356939 0.873877 3.445085 5 1 0 -0.554450 -0.890527 -0.642630 6 1 0 -0.025617 -0.046331 0.518544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.539999 0.000000 3 H 4.022487 0.963448 0.000000 4 H 4.022539 0.963448 1.532346 0.000000 5 H 0.962748 3.899277 4.456666 4.456630 0.000000 6 H 0.967896 2.572104 3.085585 3.085644 1.529920 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.0063454 4.3747190 4.3728916 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.2343123309 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= 78 RedAO= T EigKep= 1.96D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000119 -0.000267 0.001592 Rot= 1.000000 0.000129 -0.000073 0.000010 Ang= 0.02 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.924771686 A.U. after 9 cycles NFock= 9 Conv=0.23D-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 0.000080897 0.000136058 0.002934946 2 8 -0.000081468 -0.000137570 -0.002910198 3 1 0.000000162 -0.000001389 0.000000169 4 1 -0.000001448 -0.000000190 -0.000000111 5 1 0.000000589 0.000000936 -0.000000881 6 1 0.000001268 0.000002156 -0.000023926 ------------------------------------------------------------------- Cartesian Forces: Max 0.002934946 RMS 0.000975658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001951023 RMS 0.000616984 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= -2.04D-04 DEPred=-2.00D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-02 DXNew= 4.7036D-01 1.2326D-01 Trust test= 1.02D+00 RLast= 4.11D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08354 R2 -0.01566 0.54793 R3 0.11195 -0.00484 0.23529 R4 -0.00275 -0.00574 -0.00348 0.55364 R5 -0.00324 -0.00771 -0.00329 0.00815 0.55573 R6 -0.05272 -0.00038 -0.09146 -0.00324 -0.00307 A1 0.01634 0.01838 0.02151 0.00370 0.00414 A2 -0.00759 -0.00325 -0.00059 0.00003 0.00045 A3 0.00046 -0.00006 -0.00018 -0.00068 -0.00223 A4 0.00072 0.00041 0.00070 -0.00126 0.00087 A5 0.00016 -0.00083 0.00037 0.00252 0.00274 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00008 0.00203 -0.00002 -0.00405 -0.00483 D2 -0.00004 -0.00252 0.00006 0.00432 0.00518 D3 -0.00017 0.00117 0.00085 0.00159 0.00077 R6 A1 A2 A3 A4 R6 0.07050 A1 -0.00619 0.15400 A2 0.00043 -0.00063 0.15562 A3 -0.00015 -0.00202 -0.00428 0.02211 A4 0.00041 -0.00152 -0.00549 0.00572 0.01345 A5 0.00040 -0.00195 -0.00056 -0.00036 0.00226 A6 0.00007 0.00005 0.00006 -0.00176 0.00300 D1 0.00007 -0.00226 -0.00340 0.00143 -0.00111 D2 -0.00002 0.00293 0.00348 -0.00099 0.00011 D3 0.00048 0.00038 -0.00220 -0.01392 -0.00666 A5 A6 D1 D2 D3 A5 0.00664 A6 0.00015 0.00336 D1 -0.00081 -0.00074 0.00235 D2 0.00072 -0.00004 -0.00115 0.00197 D3 0.00323 -0.00075 -0.00025 0.00061 0.01609 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00166 0.00205 0.00822 0.01319 Eigenvalues --- 0.11240 0.14916 0.24841 0.54400 0.54667 Eigenvalues --- 0.567741000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.82093514D-04 Quartic linear search produced a step of 0.00169. Iteration 1 RMS(Cart)= 0.00060562 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.68963 -0.00195 -0.00000 0.00000 0.00000 6.68963 R2 1.81933 -0.00000 0.00000 -0.00000 -0.00000 1.81933 R3 1.82906 -0.00099 -0.00005 0.00000 -0.00005 1.82901 R4 1.82065 0.00000 -0.00000 -0.00000 -0.00000 1.82065 R5 1.82065 0.00000 -0.00000 -0.00000 -0.00000 1.82065 R6 4.86057 -0.00096 0.00005 -0.00000 0.00005 4.86062 A1 1.82959 0.00000 -0.00000 -0.00000 -0.00000 1.82959 A2 1.83881 0.00000 -0.00000 0.00002 0.00002 1.83883 A3 1.98108 0.00000 0.00000 0.00045 0.00045 1.98154 A4 1.98116 -0.00000 0.00000 0.00034 0.00035 1.98151 A5 3.14190 -0.00000 -0.00001 -0.00116 -0.00116 3.14074 A6 3.14164 0.00000 -0.00000 0.00006 0.00006 3.14170 D1 2.09228 -0.00000 -0.00000 -0.00046 -0.00046 2.09181 D2 -2.09175 0.00000 0.00000 0.00041 0.00041 -2.09134 D3 2.17800 0.00000 0.00001 0.00080 0.00081 2.17881 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001197 0.001800 YES RMS Displacement 0.000606 0.001200 YES Predicted change in Energy=-3.856240D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.54 -DE/DX = -0.002 ! ! R2 R(1,5) 0.9627 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9679 -DE/DX = -0.001 ! ! R4 R(2,3) 0.9634 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9634 -DE/DX = 0.0 ! ! R6 R(2,6) 2.5721 -DE/DX = -0.001 ! ! A1 A(5,1,6) 104.828 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.356 -DE/DX = 0.0 ! ! A3 A(3,2,6) 113.5077 -DE/DX = 0.0 ! ! A4 A(4,2,6) 113.5124 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 180.0176 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 180.0027 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 119.8786 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -119.8486 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 124.79 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01055473 RMS(Int)= 0.00845131 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00845131 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00845131 Iteration 1 RMS(Cart)= 0.00351876 RMS(Int)= 0.00281698 Iteration 2 RMS(Cart)= 0.00117299 RMS(Int)= 0.00311429 Iteration 3 RMS(Cart)= 0.00039101 RMS(Int)= 0.00332722 Iteration 4 RMS(Cart)= 0.00013034 RMS(Int)= 0.00340803 Iteration 5 RMS(Cart)= 0.00004345 RMS(Int)= 0.00343595 Iteration 6 RMS(Cart)= 0.00001448 RMS(Int)= 0.00344536 Iteration 7 RMS(Cart)= 0.00000483 RMS(Int)= 0.00344851 Iteration 8 RMS(Cart)= 0.00000161 RMS(Int)= 0.00344956 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00344991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.054891 -0.095289 -0.465499 2 8 0 0.048763 0.078504 3.098761 3 1 0 0.942140 0.061198 3.459051 4 1 0 -0.355420 0.876338 3.456989 5 1 0 -0.556633 -0.894043 -0.658185 6 1 0 -0.026002 -0.046971 0.515758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.569999 0.000000 3 H 4.052240 0.963447 0.000000 4 H 4.052196 0.963447 1.532358 0.000000 5 H 0.962747 3.927721 4.484466 4.484350 0.000000 6 H 0.982871 2.587129 3.100318 3.100300 1.541831 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.9999272 4.3040360 4.3022684 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.0486674522 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= 78 RedAO= T EigKep= 2.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001641 -0.002552 -0.003684 Rot= 1.000000 0.000389 -0.000251 -0.000007 Ang= 0.05 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.924403905 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0035 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 0.000848986 0.001390539 0.016495139 2 8 -0.000081327 -0.000136843 -0.002938950 3 1 -0.000000943 -0.000000529 0.000004441 4 1 -0.000000097 -0.000001028 0.000004339 5 1 -0.000121235 -0.000191919 0.000396205 6 1 -0.000645384 -0.001060221 -0.013961173 ------------------------------------------------------------------- Cartesian Forces: Max 0.016495139 RMS 0.005164356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010317771 RMS 0.003312942 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 0.08354 R2 -0.01566 0.54793 R3 0.11195 -0.00484 0.23529 R4 -0.00275 -0.00574 -0.00348 0.55364 R5 -0.00324 -0.00771 -0.00329 0.00815 0.55573 R6 -0.05272 -0.00038 -0.09146 -0.00324 -0.00307 A1 0.01634 0.01838 0.02151 0.00370 0.00414 A2 -0.00759 -0.00325 -0.00059 0.00003 0.00045 A3 0.00046 -0.00006 -0.00018 -0.00068 -0.00223 A4 0.00072 0.00041 0.00070 -0.00126 0.00087 A5 0.00016 -0.00083 0.00037 0.00252 0.00274 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00008 0.00203 -0.00002 -0.00405 -0.00483 D2 -0.00004 -0.00252 0.00006 0.00432 0.00518 D3 -0.00017 0.00117 0.00085 0.00159 0.00077 R6 A1 A2 A3 A4 R6 0.07050 A1 -0.00619 0.15400 A2 0.00043 -0.00063 0.15562 A3 -0.00015 -0.00202 -0.00428 0.02211 A4 0.00041 -0.00152 -0.00549 0.00572 0.01345 A5 0.00040 -0.00195 -0.00056 -0.00036 0.00226 A6 0.00007 0.00005 0.00006 -0.00176 0.00300 D1 0.00007 -0.00226 -0.00340 0.00143 -0.00111 D2 -0.00002 0.00293 0.00348 -0.00099 0.00011 D3 0.00048 0.00038 -0.00220 -0.01392 -0.00666 A5 A6 D1 D2 D3 A5 0.00664 A6 0.00015 0.00336 D1 -0.00081 -0.00074 0.00235 D2 0.00072 -0.00004 -0.00115 0.00197 D3 0.00323 -0.00075 -0.00025 0.00061 0.01609 ITU= 0 Eigenvalues --- 0.00088 0.00166 0.00205 0.00822 0.01319 Eigenvalues --- 0.11242 0.14916 0.24841 0.54400 0.54667 Eigenvalues --- 0.567741000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.01035340D-04 EMin= 8.82095278D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00680405 RMS(Int)= 0.00000698 Iteration 2 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.74632 -0.00663 0.00000 0.00000 0.00000 6.74632 R2 1.81933 0.00014 0.00000 0.00003 0.00003 1.81936 R3 1.85736 -0.01032 0.00000 -0.02863 -0.02862 1.82873 R4 1.82065 0.00000 0.00000 -0.00003 -0.00003 1.82062 R5 1.82065 0.00000 0.00000 -0.00003 -0.00003 1.82062 R6 4.88897 0.00369 0.00000 0.02862 0.02862 4.91759 A1 1.82959 -0.00079 0.00000 0.00005 0.00005 1.82964 A2 1.83883 -0.00000 0.00000 -0.00013 -0.00013 1.83870 A3 1.98154 0.00000 0.00000 0.00090 0.00090 1.98244 A4 1.98151 0.00001 0.00000 0.00102 0.00102 1.98254 A5 3.14077 0.00002 0.00000 0.00200 0.00200 3.14277 A6 3.14170 -0.00000 0.00000 -0.00005 -0.00005 3.14165 D1 2.09182 0.00000 0.00000 -0.00039 -0.00039 2.09142 D2 -2.09134 -0.00000 0.00000 0.00048 0.00048 -2.09086 D3 2.17881 0.00001 0.00000 0.00170 0.00170 2.18051 Item Value Threshold Converged? Maximum Force 0.007005 0.000450 NO RMS Force 0.002656 0.000300 NO Maximum Displacement 0.023624 0.001800 NO RMS Displacement 0.006804 0.001200 NO Predicted change in Energy=-2.008451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.054753 -0.095127 -0.462951 2 8 0 0.049106 0.079095 3.101283 3 1 0 0.942251 0.061476 3.462093 4 1 0 -0.355228 0.876557 3.460129 5 1 0 -0.556398 -0.893646 -0.656936 6 1 0 -0.027020 -0.048617 0.503257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.570000 0.000000 3 H 4.052717 0.963433 0.000000 4 H 4.052778 0.963433 1.532258 0.000000 5 H 0.962762 3.929003 4.486046 4.486013 0.000000 6 H 0.967724 2.602277 3.115497 3.115568 1.529824 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.1548494 4.3027328 4.3009173 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.1069634083 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= 78 RedAO= T EigKep= 1.97D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000230 0.000295 0.003352 Rot= 1.000000 0.000038 -0.000017 0.000009 Ang= 0.00 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.924607896 A.U. after 9 cycles NFock= 9 Conv=0.21D-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 0.000073060 0.000123319 0.002858268 2 8 -0.000085822 -0.000144099 -0.002859527 3 1 0.000001200 -0.000001163 0.000001153 4 1 -0.000001620 0.000000634 0.000000787 5 1 0.000000819 0.000001310 -0.000001178 6 1 0.000012362 0.000019998 0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.002859527 RMS 0.000954400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001907751 RMS 0.000603333 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= -2.04D-04 DEPred=-2.01D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 4.7036D-01 1.2178D-01 Trust test= 1.02D+00 RLast= 4.06D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08361 R2 -0.01568 0.54793 R3 0.11210 -0.00487 0.23562 R4 -0.00273 -0.00574 -0.00344 0.55364 R5 -0.00322 -0.00771 -0.00325 0.00815 0.55573 R6 -0.05281 -0.00036 -0.09164 -0.00326 -0.00309 A1 0.01637 0.01838 0.02157 0.00371 0.00414 A2 -0.00762 -0.00325 -0.00064 0.00003 0.00045 A3 0.00046 -0.00006 -0.00018 -0.00068 -0.00223 A4 0.00071 0.00041 0.00068 -0.00126 0.00087 A5 -0.00016 -0.00082 -0.00027 0.00252 0.00274 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00004 0.00203 -0.00009 -0.00405 -0.00483 D2 -0.00001 -0.00252 0.00014 0.00432 0.00518 D3 -0.00018 0.00117 0.00083 0.00159 0.00077 R6 A1 A2 A3 A4 R6 0.07060 A1 -0.00622 0.15401 A2 0.00046 -0.00063 0.15562 A3 -0.00015 -0.00202 -0.00428 0.02211 A4 0.00043 -0.00153 -0.00549 0.00572 0.01345 A5 0.00071 -0.00200 -0.00056 -0.00036 0.00226 A6 0.00007 0.00005 0.00006 -0.00176 0.00300 D1 0.00011 -0.00227 -0.00340 0.00143 -0.00111 D2 -0.00005 0.00294 0.00348 -0.00099 0.00011 D3 0.00049 0.00038 -0.00220 -0.01392 -0.00666 A5 A6 D1 D2 D3 A5 0.00664 A6 0.00015 0.00336 D1 -0.00081 -0.00074 0.00235 D2 0.00072 -0.00004 -0.00115 0.00197 D3 0.00323 -0.00075 -0.00025 0.00061 0.01609 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00166 0.00205 0.00823 0.01320 Eigenvalues --- 0.11241 0.14915 0.24883 0.54400 0.54667 Eigenvalues --- 0.567741000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.43005899D-07 EMin= 8.82093927D-04 Quartic linear search produced a step of -0.00025. Iteration 1 RMS(Cart)= 0.00397734 RMS(Int)= 0.00001488 Iteration 2 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000719 Iteration 1 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.74632 -0.00191 -0.00000 0.00000 -0.00000 6.74632 R2 1.81936 -0.00000 -0.00000 0.00000 0.00000 1.81936 R3 1.82873 -0.00095 0.00001 -0.00002 0.00000 1.82874 R4 1.82062 0.00000 0.00000 -0.00000 -0.00000 1.82062 R5 1.82062 0.00000 0.00000 -0.00000 -0.00000 1.82062 R6 4.91759 -0.00095 -0.00001 0.00001 0.00002 4.91761 A1 1.82964 0.00000 -0.00000 -0.00013 -0.00013 1.82952 A2 1.83870 -0.00000 0.00000 0.00005 0.00004 1.83874 A3 1.98244 0.00000 -0.00000 0.00236 0.00236 1.98480 A4 1.98254 -0.00000 -0.00000 0.00221 0.00221 1.98474 A5 3.14277 -0.00003 -0.00000 -0.00782 -0.00782 3.13495 A6 3.14165 -0.00000 0.00000 0.00005 0.00005 3.14170 D1 2.09142 -0.00000 0.00000 -0.00262 -0.00263 2.08879 D2 -2.09086 0.00000 -0.00000 0.00254 0.00255 -2.08831 D3 2.18051 -0.00000 -0.00000 0.00444 0.00444 2.18495 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.008118 0.001800 NO RMS Displacement 0.003978 0.001200 NO Predicted change in Energy=-8.535812D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.055257 -0.095866 -0.464790 2 8 0 0.049568 0.079777 3.099345 3 1 0 0.941484 0.060238 3.463079 4 1 0 -0.356011 0.875335 3.460996 5 1 0 -0.557511 -0.895425 -0.652823 6 1 0 -0.024315 -0.044321 0.501067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.569999 0.000000 3 H 4.055369 0.963430 0.000000 4 H 4.055302 0.963430 1.532280 0.000000 5 H 0.962762 3.924071 4.483406 4.483269 0.000000 6 H 0.967726 2.602289 3.117245 3.117205 1.529751 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.2364405 4.3027092 4.3008596 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.1069553105 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= 78 RedAO= T EigKep= 1.98D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000514 -0.000740 -0.002502 Rot= 1.000000 0.000133 -0.000092 -0.000010 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.924607989 A.U. after 7 cycles NFock= 7 Conv=0.61D-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 0.000086236 0.000144232 0.002861440 2 8 -0.000082676 -0.000138722 -0.002856042 3 1 0.000000916 -0.000000872 0.000000530 4 1 -0.000001226 0.000000499 0.000000571 5 1 0.000000087 0.000000190 -0.000000672 6 1 -0.000003337 -0.000005326 -0.000005827 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861440 RMS 0.000954498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001908423 RMS 0.000603499 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.38D-08 DEPred=-8.54D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.02D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08361 R2 -0.01568 0.54793 R3 0.11212 -0.00487 0.23566 R4 -0.00271 -0.00573 -0.00343 0.55363 R5 -0.00321 -0.00770 -0.00324 0.00814 0.55572 R6 -0.05280 -0.00035 -0.09165 -0.00327 -0.00310 A1 0.01639 0.01839 0.02159 0.00369 0.00413 A2 -0.00764 -0.00326 -0.00065 0.00004 0.00046 A3 0.00045 -0.00006 -0.00018 -0.00068 -0.00223 A4 0.00070 0.00041 0.00068 -0.00126 0.00087 A5 -0.00026 -0.00084 -0.00036 0.00265 0.00287 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00003 0.00203 -0.00010 -0.00404 -0.00482 D2 0.00001 -0.00251 0.00015 0.00431 0.00517 D3 -0.00017 0.00118 0.00083 0.00158 0.00076 R6 A1 A2 A3 A4 R6 0.07061 A1 -0.00624 0.15398 A2 0.00048 -0.00061 0.15559 A3 -0.00015 -0.00201 -0.00429 0.02211 A4 0.00043 -0.00152 -0.00550 0.00572 0.01345 A5 0.00102 -0.00181 -0.00072 -0.00049 0.00224 A6 0.00007 0.00005 0.00006 -0.00176 0.00300 D1 0.00014 -0.00225 -0.00342 0.00142 -0.00111 D2 -0.00008 0.00292 0.00350 -0.00098 0.00012 D3 0.00049 0.00037 -0.00219 -0.01392 -0.00666 A5 A6 D1 D2 D3 A5 0.00659 A6 0.00016 0.00336 D1 -0.00089 -0.00074 0.00234 D2 0.00080 -0.00004 -0.00114 0.00196 D3 0.00340 -0.00075 -0.00023 0.00060 0.01610 ITU= 0 1 0 Eigenvalues --- 0.00088 0.00160 0.00197 0.00824 0.01324 Eigenvalues --- 0.11249 0.14912 0.24888 0.54400 0.54667 Eigenvalues --- 0.567731000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.21632231D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74639 0.25361 Iteration 1 RMS(Cart)= 0.00105304 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000111 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 6.74632 -0.00191 0.00000 0.00000 0.00000 6.74632 R2 1.81936 -0.00000 -0.00000 -0.00000 -0.00000 1.81936 R3 1.82874 -0.00096 -0.00000 -0.00001 -0.00001 1.82872 R4 1.82062 0.00000 0.00000 0.00000 0.00000 1.82062 R5 1.82062 0.00000 0.00000 0.00000 0.00000 1.82062 R6 4.91761 -0.00095 -0.00001 0.00001 -0.00000 4.91761 A1 1.82952 0.00000 0.00003 0.00001 0.00005 1.82956 A2 1.83874 0.00000 -0.00001 0.00001 -0.00000 1.83874 A3 1.98480 -0.00000 -0.00060 0.00007 -0.00053 1.98427 A4 1.98474 0.00000 -0.00056 0.00004 -0.00051 1.98423 A5 3.13495 0.00000 0.00198 0.00012 0.00211 3.13706 A6 3.14170 0.00000 -0.00001 0.00000 -0.00001 3.14169 D1 2.08879 -0.00000 0.00067 -0.00002 0.00064 2.08944 D2 -2.08831 0.00000 -0.00065 0.00005 -0.00060 -2.08891 D3 2.18495 0.00000 -0.00113 0.00012 -0.00101 2.18394 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002182 0.001800 NO RMS Displacement 0.001053 0.001200 YES Predicted change in Energy=-5.547946D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.055128 -0.095677 -0.464319 2 8 0 0.049475 0.079634 3.099839 3 1 0 0.941687 0.060561 3.462874 4 1 0 -0.355813 0.875653 3.460804 5 1 0 -0.557225 -0.894957 -0.653951 6 1 0 -0.025039 -0.045476 0.501628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.570000 0.000000 3 H 4.054737 0.963431 0.000000 4 H 4.054687 0.963431 1.532281 0.000000 5 H 0.962761 3.925411 4.484194 4.484064 0.000000 6 H 0.967719 2.602289 3.116854 3.116827 1.529772 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.2252062 4.3026913 4.3008459 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 33.1069265136 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= 78 RedAO= T EigKep= 1.98D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000136 0.000195 0.000639 Rot= 1.000000 -0.000031 0.000021 0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.924607990 A.U. after 6 cycles NFock= 6 Conv=0.34D-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 0.000082869 0.000138935 0.002853788 2 8 -0.000084003 -0.000140793 -0.002856768 3 1 0.000000137 -0.000000074 0.000000585 4 1 -0.000000143 0.000000121 0.000000585 5 1 0.000000212 0.000000360 -0.000000115 6 1 0.000000928 0.000001451 0.000001925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002856768 RMS 0.000953307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001906214 RMS 0.000602797 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.29D-10 DEPred=-5.55D-10 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.60D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08381 R2 -0.01574 0.54793 R3 0.11254 -0.00501 0.23657 R4 -0.00271 -0.00570 -0.00340 0.55357 R5 -0.00320 -0.00767 -0.00321 0.00807 0.55565 R6 -0.05301 -0.00027 -0.09210 -0.00331 -0.00314 A1 0.01637 0.01843 0.02156 0.00363 0.00406 A2 -0.00770 -0.00322 -0.00078 0.00000 0.00042 A3 0.00048 -0.00007 -0.00012 -0.00068 -0.00223 A4 0.00078 0.00042 0.00085 -0.00132 0.00081 A5 -0.00052 -0.00065 -0.00085 0.00242 0.00263 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00005 0.00203 -0.00004 -0.00405 -0.00484 D2 -0.00002 -0.00251 0.00010 0.00432 0.00518 D3 -0.00010 0.00121 0.00101 0.00148 0.00066 R6 A1 A2 A3 A4 R6 0.07082 A1 -0.00625 0.15393 A2 0.00053 -0.00064 0.15559 A3 -0.00018 -0.00201 -0.00430 0.02211 A4 0.00033 -0.00159 -0.00556 0.00573 0.01342 A5 0.00119 -0.00200 -0.00077 -0.00052 0.00195 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 0.00010 -0.00227 -0.00344 0.00143 -0.00111 D2 -0.00005 0.00293 0.00351 -0.00098 0.00012 D3 0.00037 0.00026 -0.00227 -0.01391 -0.00673 A5 A6 D1 D2 D3 A5 0.00612 A6 0.00015 0.00336 D1 -0.00097 -0.00074 0.00234 D2 0.00088 -0.00004 -0.00114 0.00196 D3 0.00298 -0.00075 -0.00025 0.00061 0.01596 ITU= 0 0 1 0 Eigenvalues --- 0.00088 0.00165 0.00202 0.00773 0.01299 Eigenvalues --- 0.11252 0.14911 0.24984 0.54401 0.54667 Eigenvalues --- 0.567581000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.55117328D-09. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=T Rises=F RFO-DIIS coefs: 0.62569 0.37431 0.00000 Iteration 1 RMS(Cart)= 0.00036760 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.74632 -0.00191 -0.00000 0.00000 -0.00000 6.74632 R2 1.81936 -0.00000 0.00000 -0.00000 -0.00000 1.81936 R3 1.82872 -0.00095 0.00001 -0.00000 0.00000 1.82873 R4 1.82062 0.00000 -0.00000 0.00000 -0.00000 1.82062 R5 1.82062 0.00000 -0.00000 0.00000 -0.00000 1.82062 R6 4.91761 -0.00095 0.00000 0.00000 0.00000 4.91761 A1 1.82956 0.00000 -0.00002 0.00001 -0.00001 1.82955 A2 1.83874 -0.00000 0.00000 0.00000 0.00000 1.83875 A3 1.98427 0.00000 0.00020 0.00005 0.00025 1.98451 A4 1.98423 0.00000 0.00019 0.00004 0.00024 1.98447 A5 3.13706 -0.00001 -0.00079 0.00008 -0.00071 3.13635 A6 3.14169 0.00000 0.00000 0.00000 0.00001 3.14170 D1 2.08944 -0.00000 -0.00024 -0.00001 -0.00025 2.08918 D2 -2.08891 0.00000 0.00022 0.00005 0.00027 -2.08864 D3 2.18394 0.00000 0.00038 0.00009 0.00047 2.18441 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000733 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-1.952329D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.57 -DE/DX = -0.0019 ! ! R2 R(1,5) 0.9628 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9677 -DE/DX = -0.001 ! ! R4 R(2,3) 0.9634 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9634 -DE/DX = 0.0 ! ! R6 R(2,6) 2.6023 -DE/DX = -0.001 ! ! A1 A(5,1,6) 104.8262 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3522 -DE/DX = 0.0 ! ! A3 A(3,2,6) 113.6901 -DE/DX = 0.0 ! ! A4 A(4,2,6) 113.688 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 179.7403 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 180.0056 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 119.7159 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -119.6859 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 125.1305 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01057469 RMS(Int)= 0.00845104 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00845104 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00845104 Iteration 1 RMS(Cart)= 0.00352548 RMS(Int)= 0.00281705 Iteration 2 RMS(Cart)= 0.00117521 RMS(Int)= 0.00311437 Iteration 3 RMS(Cart)= 0.00039174 RMS(Int)= 0.00332729 Iteration 4 RMS(Cart)= 0.00013058 RMS(Int)= 0.00340810 Iteration 5 RMS(Cart)= 0.00004353 RMS(Int)= 0.00343602 Iteration 6 RMS(Cart)= 0.00001451 RMS(Int)= 0.00344544 Iteration 7 RMS(Cart)= 0.00000484 RMS(Int)= 0.00344859 Iteration 8 RMS(Cart)= 0.00000161 RMS(Int)= 0.00344964 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00344999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.057058 -0.098793 -0.481799 2 8 0 0.050933 0.081980 3.112037 3 1 0 0.943274 0.063111 3.474765 4 1 0 -0.354234 0.878202 3.472690 5 1 0 -0.559330 -0.898339 -0.669837 6 1 0 -0.025626 -0.046423 0.499020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.599999 0.000000 3 H 4.084272 0.963431 0.000000 4 H 4.084215 0.963431 1.532287 0.000000 5 H 0.962761 3.954240 4.512198 4.512061 0.000000 6 H 0.982719 2.617289 3.131425 3.131393 1.541697 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.2150195 4.2337375 4.2319539 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.9230918799 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= 78 RedAO= T EigKep= 2.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001557 -0.002489 -0.003504 Rot= 1.000000 0.000376 -0.000236 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.924243227 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0035 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 0.000885812 0.001449211 0.016443723 2 8 -0.000082999 -0.000139233 -0.002880388 3 1 -0.000001325 0.000000263 0.000004934 4 1 0.000000785 -0.000001054 0.000004979 5 1 -0.000120437 -0.000190633 0.000397469 6 1 -0.000681836 -0.001118554 -0.013970717 ------------------------------------------------------------------- Cartesian Forces: Max 0.016443723 RMS 0.005157032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010308568 RMS 0.003308323 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 0.08381 R2 -0.01574 0.54793 R3 0.11254 -0.00501 0.23657 R4 -0.00271 -0.00570 -0.00340 0.55357 R5 -0.00320 -0.00767 -0.00321 0.00807 0.55565 R6 -0.05301 -0.00027 -0.09210 -0.00331 -0.00314 A1 0.01637 0.01843 0.02156 0.00363 0.00406 A2 -0.00770 -0.00322 -0.00078 0.00000 0.00042 A3 0.00048 -0.00007 -0.00012 -0.00068 -0.00223 A4 0.00078 0.00042 0.00085 -0.00132 0.00081 A5 -0.00052 -0.00065 -0.00085 0.00242 0.00263 A6 0.00010 -0.00013 0.00010 0.00002 0.00030 D1 0.00005 0.00203 -0.00004 -0.00405 -0.00484 D2 -0.00002 -0.00251 0.00010 0.00432 0.00518 D3 -0.00010 0.00121 0.00101 0.00148 0.00066 R6 A1 A2 A3 A4 R6 0.07082 A1 -0.00625 0.15393 A2 0.00053 -0.00064 0.15559 A3 -0.00018 -0.00201 -0.00430 0.02211 A4 0.00033 -0.00159 -0.00556 0.00573 0.01342 A5 0.00119 -0.00200 -0.00077 -0.00052 0.00195 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 0.00010 -0.00227 -0.00344 0.00143 -0.00111 D2 -0.00005 0.00293 0.00351 -0.00098 0.00012 D3 0.00037 0.00026 -0.00227 -0.01391 -0.00673 A5 A6 D1 D2 D3 A5 0.00612 A6 0.00015 0.00336 D1 -0.00097 -0.00074 0.00234 D2 0.00088 -0.00004 -0.00114 0.00196 D3 0.00298 -0.00075 -0.00025 0.00061 0.01596 ITU= 0 Eigenvalues --- 0.00088 0.00165 0.00202 0.00773 0.01299 Eigenvalues --- 0.11253 0.14911 0.24985 0.54401 0.54667 Eigenvalues --- 0.567581000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.99857118D-04 EMin= 8.82041037D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00871829 RMS(Int)= 0.00003524 Iteration 2 RMS(Cart)= 0.00003525 RMS(Int)= 0.00000701 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000701 Iteration 1 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.80301 -0.00659 0.00000 0.00000 -0.00000 6.80301 R2 1.81936 0.00014 0.00000 0.00002 0.00002 1.81938 R3 1.85707 -0.01031 0.00000 -0.02851 -0.02849 1.82858 R4 1.82062 0.00000 0.00000 -0.00003 -0.00003 1.82059 R5 1.82062 0.00000 0.00000 -0.00003 -0.00003 1.82059 R6 4.94596 0.00372 0.00000 0.02855 0.02857 4.97453 A1 1.82955 -0.00079 0.00000 -0.00011 -0.00011 1.82944 A2 1.83875 -0.00000 0.00000 -0.00013 -0.00014 1.83861 A3 1.98451 0.00000 0.00000 0.00377 0.00376 1.98828 A4 1.98447 0.00001 0.00000 0.00392 0.00391 1.98838 A5 3.13655 0.00004 0.00000 -0.00660 -0.00660 3.12995 A6 3.14169 -0.00000 0.00000 -0.00009 -0.00009 3.14160 D1 2.08919 0.00000 0.00000 -0.00344 -0.00345 2.08574 D2 -2.08865 -0.00000 0.00000 0.00368 0.00369 -2.08497 D3 2.18441 0.00001 0.00000 0.00722 0.00723 2.19164 Item Value Threshold Converged? Maximum Force 0.007013 0.000450 NO RMS Force 0.002659 0.000300 NO Maximum Displacement 0.028318 0.001800 NO RMS Displacement 0.008712 0.001200 NO Predicted change in Energy=-2.002582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.057430 -0.099502 -0.481387 2 8 0 0.051854 0.083487 3.112298 3 1 0 0.942500 0.061998 3.478980 4 1 0 -0.354934 0.877002 3.477021 5 1 0 -0.560358 -0.899890 -0.664072 6 1 0 -0.023674 -0.043357 0.484035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.599999 0.000000 3 H 4.087841 0.963414 0.000000 4 H 4.087917 0.963414 1.532179 0.000000 5 H 0.962772 3.950038 4.510951 4.510897 0.000000 6 H 0.967642 2.632405 3.148696 3.148772 1.529649 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.4999935 4.2323658 4.2304881 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.9812599303 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= 78 RedAO= T EigKep= 2.00D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000255 -0.000551 0.000439 Rot= 1.000000 0.000205 -0.000118 0.000014 Ang= 0.03 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.924447467 A.U. after 9 cycles NFock= 9 Conv=0.21D-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 0.000091523 0.000153131 0.002865881 2 8 -0.000082035 -0.000138160 -0.002792959 3 1 0.000003847 -0.000004549 -0.000001749 4 1 -0.000005914 0.000001786 -0.000001813 5 1 -0.000002386 -0.000003831 -0.000002882 6 1 -0.000005036 -0.000008377 -0.000066479 ------------------------------------------------------------------- Cartesian Forces: Max 0.002865881 RMS 0.000945050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001889884 RMS 0.000597764 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= -2.04D-04 DEPred=-2.00D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 4.7036D-01 1.2652D-01 Trust test= 1.02D+00 RLast= 4.22D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08367 R2 -0.01568 0.54792 R3 0.11224 -0.00489 0.23592 R4 -0.00267 -0.00570 -0.00333 0.55357 R5 -0.00316 -0.00767 -0.00313 0.00807 0.55565 R6 -0.05284 -0.00033 -0.09174 -0.00335 -0.00318 A1 0.01642 0.01844 0.02164 0.00364 0.00407 A2 -0.00772 -0.00322 -0.00082 0.00000 0.00042 A3 0.00042 -0.00007 -0.00025 -0.00068 -0.00223 A4 0.00069 0.00043 0.00068 -0.00132 0.00081 A5 -0.00044 -0.00066 -0.00069 0.00242 0.00263 A6 0.00011 -0.00013 0.00011 0.00002 0.00030 D1 -0.00003 0.00203 -0.00021 -0.00405 -0.00484 D2 0.00007 -0.00251 0.00026 0.00432 0.00518 D3 -0.00016 0.00121 0.00089 0.00148 0.00066 R6 A1 A2 A3 A4 R6 0.07063 A1 -0.00629 0.15395 A2 0.00055 -0.00064 0.15559 A3 -0.00012 -0.00202 -0.00430 0.02211 A4 0.00041 -0.00160 -0.00556 0.00573 0.01342 A5 0.00111 -0.00199 -0.00077 -0.00052 0.00195 A6 0.00007 0.00005 0.00006 -0.00176 0.00301 D1 0.00019 -0.00228 -0.00344 0.00143 -0.00111 D2 -0.00013 0.00294 0.00351 -0.00098 0.00012 D3 0.00043 0.00025 -0.00227 -0.01391 -0.00673 A5 A6 D1 D2 D3 A5 0.00611 A6 0.00015 0.00336 D1 -0.00097 -0.00074 0.00234 D2 0.00088 -0.00004 -0.00114 0.00196 D3 0.00298 -0.00075 -0.00025 0.00061 0.01596 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00165 0.00203 0.00772 0.01299 Eigenvalues --- 0.11262 0.14906 0.24914 0.54401 0.54667 Eigenvalues --- 0.567581000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.38878149D-08 EMin= 8.82036824D-04 Quartic linear search produced a step of 0.00445. Iteration 1 RMS(Cart)= 0.00149871 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.80301 -0.00189 -0.00000 0.00000 0.00000 6.80301 R2 1.81938 0.00001 0.00000 0.00000 0.00000 1.81938 R3 1.82858 -0.00098 -0.00013 -0.00001 -0.00014 1.82844 R4 1.82059 0.00000 -0.00000 0.00001 0.00001 1.82060 R5 1.82059 0.00000 -0.00000 0.00001 0.00001 1.82060 R6 4.97453 -0.00091 0.00013 -0.00003 0.00010 4.97462 A1 1.82944 0.00000 -0.00000 0.00010 0.00010 1.82954 A2 1.83861 0.00001 -0.00000 0.00004 0.00004 1.83865 A3 1.98828 -0.00000 0.00002 -0.00083 -0.00081 1.98746 A4 1.98838 -0.00000 0.00002 -0.00087 -0.00085 1.98753 A5 3.12995 -0.00000 -0.00003 0.00298 0.00295 3.13290 A6 3.14160 0.00000 -0.00000 0.00008 0.00008 3.14169 D1 2.08574 -0.00000 -0.00002 0.00094 0.00092 2.08667 D2 -2.08497 0.00000 0.00002 -0.00096 -0.00094 -2.08591 D3 2.19164 -0.00000 0.00003 -0.00160 -0.00156 2.19008 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003089 0.001800 NO RMS Displacement 0.001499 0.001200 NO Predicted change in Energy=-1.375147D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.057271 -0.099207 -0.480686 2 8 0 0.051711 0.083245 3.113035 3 1 0 0.942800 0.062453 3.478688 4 1 0 -0.354661 0.877469 3.476688 5 1 0 -0.559945 -0.899230 -0.665664 6 1 0 -0.024676 -0.044992 0.484814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.599999 0.000000 3 H 4.086921 0.963418 0.000000 4 H 4.086948 0.963418 1.532208 0.000000 5 H 0.962775 3.951955 4.512065 4.511971 0.000000 6 H 0.967570 2.632456 3.148149 3.148196 1.529652 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.4729986 4.2323568 4.2304861 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.9814623983 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= 78 RedAO= T EigKep= 2.00D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000157 0.000302 0.000953 Rot= 1.000000 -0.000051 0.000028 -0.000005 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.924447481 A.U. after 6 cycles NFock= 6 Conv=0.51D-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 0.000083382 0.000139588 0.002793143 2 8 -0.000084389 -0.000141525 -0.002795198 3 1 -0.000001132 -0.000000307 -0.000000903 4 1 0.000000190 -0.000001135 -0.000001098 5 1 0.000000230 0.000000368 0.000000227 6 1 0.000001719 0.000003011 0.000003829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795198 RMS 0.000932988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001866805 RMS 0.000590333 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.36D-08 DEPred=-1.38D-08 R= 9.88D-01 Trust test= 9.88D-01 RLast= 3.78D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08562 R2 -0.01615 0.54804 R3 0.11633 -0.00587 0.24448 R4 -0.00358 -0.00549 -0.00519 0.55381 R5 -0.00411 -0.00745 -0.00507 0.00833 0.55592 R6 -0.05523 0.00024 -0.09672 -0.00236 -0.00215 A1 0.01613 0.01850 0.02104 0.00378 0.00421 A2 -0.00651 -0.00349 0.00161 0.00001 0.00041 A3 0.00119 -0.00025 0.00134 -0.00085 -0.00241 A4 0.00108 0.00033 0.00148 -0.00142 0.00070 A5 -0.00129 -0.00045 -0.00247 0.00283 0.00307 A6 0.00009 -0.00012 0.00007 0.00002 0.00031 D1 0.00085 0.00183 0.00159 -0.00421 -0.00501 D2 -0.00082 -0.00231 -0.00155 0.00448 0.00536 D3 -0.00062 0.00132 -0.00006 0.00157 0.00075 R6 A1 A2 A3 A4 R6 0.07346 A1 -0.00593 0.15399 A2 -0.00055 -0.00085 0.15452 A3 -0.00094 -0.00215 -0.00444 0.02221 A4 -0.00001 -0.00166 -0.00557 0.00580 0.01346 A5 0.00216 -0.00187 -0.00139 -0.00089 0.00177 A6 0.00009 0.00006 0.00006 -0.00177 0.00300 D1 -0.00073 -0.00242 -0.00369 0.00151 -0.00105 D2 0.00078 0.00309 0.00376 -0.00106 0.00006 D3 0.00091 0.00033 -0.00214 -0.01395 -0.00677 A5 A6 D1 D2 D3 A5 0.00647 A6 0.00016 0.00336 D1 -0.00139 -0.00075 0.00239 D2 0.00130 -0.00004 -0.00119 0.00201 D3 0.00320 -0.00075 -0.00027 0.00063 0.01598 ITU= 0 1 0 Eigenvalues --- 0.00088 0.00160 0.00195 0.00791 0.01310 Eigenvalues --- 0.11231 0.14968 0.25920 0.54444 0.54673 Eigenvalues --- 0.567781000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.59873093D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.63690 0.36310 Iteration 1 RMS(Cart)= 0.00055911 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.80301 -0.00187 -0.00000 0.00000 0.00000 6.80301 R2 1.81938 -0.00000 -0.00000 0.00000 0.00000 1.81938 R3 1.82844 -0.00093 0.00005 -0.00004 0.00001 1.82845 R4 1.82060 -0.00000 -0.00000 0.00000 -0.00000 1.82059 R5 1.82060 -0.00000 -0.00000 0.00000 -0.00000 1.82059 R6 4.97462 -0.00094 -0.00003 0.00004 0.00001 4.97463 A1 1.82954 -0.00000 -0.00004 0.00001 -0.00002 1.82952 A2 1.83865 0.00000 -0.00001 0.00002 0.00001 1.83866 A3 1.98746 -0.00000 0.00030 -0.00001 0.00028 1.98775 A4 1.98753 -0.00000 0.00031 -0.00006 0.00025 1.98778 A5 3.13290 -0.00002 -0.00107 -0.00005 -0.00112 3.13178 A6 3.14169 -0.00000 -0.00003 0.00003 0.00000 3.14169 D1 2.08667 -0.00000 -0.00034 -0.00001 -0.00035 2.08632 D2 -2.08591 0.00000 0.00034 -0.00003 0.00032 -2.08559 D3 2.19008 -0.00000 0.00057 -0.00003 0.00053 2.19061 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001160 0.001800 YES RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-2.337762D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.6 -DE/DX = -0.0019 ! ! R2 R(1,5) 0.9628 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9676 -DE/DX = -0.0009 ! ! R4 R(2,3) 0.9634 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9634 -DE/DX = 0.0 ! ! R6 R(2,6) 2.6325 -DE/DX = -0.0009 ! ! A1 A(5,1,6) 104.825 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3471 -DE/DX = 0.0 ! ! A3 A(3,2,6) 113.8733 -DE/DX = 0.0 ! ! A4 A(4,2,6) 113.8769 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 179.5017 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 180.0053 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 119.5572 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -119.5138 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 125.4821 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01059660 RMS(Int)= 0.00845111 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00845111 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00845111 Iteration 1 RMS(Cart)= 0.00353235 RMS(Int)= 0.00281684 Iteration 2 RMS(Cart)= 0.00117745 RMS(Int)= 0.00311413 Iteration 3 RMS(Cart)= 0.00039247 RMS(Int)= 0.00332703 Iteration 4 RMS(Cart)= 0.00013082 RMS(Int)= 0.00340783 Iteration 5 RMS(Cart)= 0.00004361 RMS(Int)= 0.00343575 Iteration 6 RMS(Cart)= 0.00001453 RMS(Int)= 0.00344516 Iteration 7 RMS(Cart)= 0.00000484 RMS(Int)= 0.00344831 Iteration 8 RMS(Cart)= 0.00000161 RMS(Int)= 0.00344936 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00344971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.059231 -0.102355 -0.498206 2 8 0 0.053178 0.085601 3.125181 3 1 0 0.944365 0.064959 3.490601 4 1 0 -0.353105 0.879985 3.488582 5 1 0 -0.562079 -0.902674 -0.681427 6 1 0 -0.025170 -0.045778 0.482144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.629999 0.000000 3 H 4.116525 0.963417 0.000000 4 H 4.116532 0.963417 1.532220 0.000000 5 H 0.962775 3.980640 4.539989 4.539882 0.000000 6 H 0.982572 2.647460 3.162763 3.162792 1.541571 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.4614806 4.1650838 4.1632749 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.7995228995 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= 78 RedAO= T EigKep= 2.05D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001566 -0.002484 -0.003564 Rot= 1.000000 0.000373 -0.000236 -0.000001 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.924085944 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0035 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 0.000923795 0.001509747 0.016388017 2 8 -0.000083703 -0.000140408 -0.002816122 3 1 -0.000002547 0.000000819 0.000004550 4 1 0.000001804 -0.000001932 0.000004448 5 1 -0.000119461 -0.000189042 0.000398842 6 1 -0.000719888 -0.001179184 -0.013979736 ------------------------------------------------------------------- Cartesian Forces: Max 0.016388017 RMS 0.005148937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010298343 RMS 0.003303286 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 0.08562 R2 -0.01615 0.54804 R3 0.11633 -0.00587 0.24448 R4 -0.00358 -0.00549 -0.00519 0.55381 R5 -0.00411 -0.00745 -0.00507 0.00833 0.55592 R6 -0.05523 0.00024 -0.09672 -0.00236 -0.00215 A1 0.01613 0.01850 0.02104 0.00378 0.00421 A2 -0.00651 -0.00349 0.00161 0.00001 0.00041 A3 0.00119 -0.00025 0.00134 -0.00085 -0.00241 A4 0.00108 0.00033 0.00148 -0.00142 0.00070 A5 -0.00129 -0.00045 -0.00247 0.00283 0.00307 A6 0.00009 -0.00012 0.00007 0.00002 0.00031 D1 0.00085 0.00183 0.00159 -0.00421 -0.00501 D2 -0.00082 -0.00231 -0.00155 0.00448 0.00536 D3 -0.00062 0.00132 -0.00006 0.00157 0.00075 R6 A1 A2 A3 A4 R6 0.07346 A1 -0.00593 0.15399 A2 -0.00055 -0.00085 0.15452 A3 -0.00094 -0.00215 -0.00444 0.02221 A4 -0.00001 -0.00166 -0.00557 0.00580 0.01346 A5 0.00216 -0.00187 -0.00139 -0.00089 0.00177 A6 0.00009 0.00006 0.00006 -0.00177 0.00300 D1 -0.00073 -0.00242 -0.00369 0.00151 -0.00105 D2 0.00078 0.00309 0.00376 -0.00106 0.00006 D3 0.00091 0.00033 -0.00214 -0.01395 -0.00677 A5 A6 D1 D2 D3 A5 0.00647 A6 0.00016 0.00336 D1 -0.00139 -0.00075 0.00239 D2 0.00130 -0.00004 -0.00119 0.00201 D3 0.00320 -0.00075 -0.00027 0.00063 0.01598 ITU= 0 Eigenvalues --- 0.00088 0.00160 0.00195 0.00791 0.01310 Eigenvalues --- 0.11233 0.14968 0.25920 0.54444 0.54673 Eigenvalues --- 0.567781000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.85256758D-04 EMin= 8.82042136D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00810723 RMS(Int)= 0.00003185 Iteration 2 RMS(Cart)= 0.00003203 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000571 Iteration 1 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.85970 -0.00655 0.00000 0.00000 -0.00000 6.85970 R2 1.81938 0.00014 0.00000 -0.00003 -0.00003 1.81935 R3 1.85679 -0.01030 0.00000 -0.02742 -0.02740 1.82939 R4 1.82059 -0.00000 0.00000 -0.00012 -0.00012 1.82047 R5 1.82059 -0.00000 0.00000 -0.00012 -0.00012 1.82047 R6 5.00297 0.00374 0.00000 0.02752 0.02753 5.03051 A1 1.82952 -0.00079 0.00000 -0.00043 -0.00043 1.82909 A2 1.83868 0.00000 0.00000 -0.00022 -0.00022 1.83846 A3 1.98775 0.00000 0.00000 0.00124 0.00124 1.98899 A4 1.98778 0.00001 0.00000 0.00089 0.00089 1.98867 A5 3.13214 0.00006 0.00000 -0.00742 -0.00742 3.12472 A6 3.14169 -0.00000 0.00000 0.00005 0.00005 3.14174 D1 2.08634 0.00001 0.00000 -0.00160 -0.00159 2.08475 D2 -2.08561 -0.00001 0.00000 0.00131 0.00130 -2.08431 D3 2.19062 0.00001 0.00000 0.00200 0.00201 2.19263 Item Value Threshold Converged? Maximum Force 0.007021 0.000450 NO RMS Force 0.002662 0.000300 NO Maximum Displacement 0.026271 0.001800 NO RMS Displacement 0.008105 0.001200 NO Predicted change in Energy=-1.929008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.059574 -0.102736 -0.497254 2 8 0 0.053360 0.085789 3.126087 3 1 0 0.943679 0.064083 3.493384 4 1 0 -0.353574 0.879020 3.491099 5 1 0 -0.562892 -0.904042 -0.674684 6 1 0 -0.023041 -0.042375 0.468242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.629999 0.000000 3 H 4.118196 0.963352 0.000000 4 H 4.117917 0.963351 1.531990 0.000000 5 H 0.962757 3.975600 4.536498 4.536174 0.000000 6 H 0.968070 2.662030 3.177635 3.177403 1.529768 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.4153797 4.1644701 4.1627030 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.8579076536 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= 78 RedAO= T EigKep= 2.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000379 -0.000403 0.001227 Rot= 1.000000 0.000052 -0.000052 -0.000022 Ang= 0.01 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.924289925 A.U. after 9 cycles NFock= 9 Conv=0.19D-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 0.000132398 0.000219167 0.003375011 2 8 -0.000097973 -0.000164049 -0.002781919 3 1 0.000052527 -0.000014276 0.000021195 4 1 -0.000036252 0.000042234 0.000022397 5 1 -0.000024284 -0.000038672 -0.000021651 6 1 -0.000026416 -0.000044403 -0.000615032 ------------------------------------------------------------------- Cartesian Forces: Max 0.003375011 RMS 0.001044093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002034205 RMS 0.000653603 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= -2.04D-04 DEPred=-1.93D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 4.7036D-01 1.1906D-01 Trust test= 1.06D+00 RLast= 3.97D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08354 R2 -0.01556 0.54801 R3 0.11199 -0.00469 0.23547 R4 -0.00288 -0.00550 -0.00380 0.55382 R5 -0.00339 -0.00747 -0.00365 0.00834 0.55593 R6 -0.05280 -0.00035 -0.09170 -0.00305 -0.00285 A1 0.01645 0.01859 0.02165 0.00390 0.00434 A2 -0.00742 -0.00346 -0.00020 0.00001 0.00041 A3 0.00049 -0.00023 -0.00006 -0.00085 -0.00241 A4 0.00049 0.00035 0.00031 -0.00142 0.00070 A5 -0.00086 -0.00047 -0.00161 0.00282 0.00306 A6 0.00009 -0.00012 0.00007 0.00002 0.00031 D1 0.00000 0.00185 -0.00009 -0.00422 -0.00501 D2 0.00003 -0.00233 0.00014 0.00448 0.00536 D3 -0.00047 0.00132 0.00025 0.00157 0.00075 R6 A1 A2 A3 A4 R6 0.07070 A1 -0.00619 0.15416 A2 0.00035 -0.00100 0.15450 A3 -0.00023 -0.00227 -0.00445 0.02220 A4 0.00057 -0.00176 -0.00558 0.00579 0.01346 A5 0.00173 -0.00180 -0.00137 -0.00087 0.00178 A6 0.00009 0.00006 0.00006 -0.00177 0.00300 D1 0.00011 -0.00257 -0.00370 0.00150 -0.00105 D2 -0.00006 0.00323 0.00378 -0.00105 0.00006 D3 0.00076 0.00035 -0.00214 -0.01395 -0.00676 A5 A6 D1 D2 D3 A5 0.00646 A6 0.00016 0.00336 D1 -0.00138 -0.00075 0.00238 D2 0.00128 -0.00004 -0.00118 0.00200 D3 0.00320 -0.00075 -0.00027 0.00063 0.01597 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00160 0.00195 0.00791 0.01310 Eigenvalues --- 0.11239 0.14924 0.24894 0.54438 0.54673 Eigenvalues --- 0.567801000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.93784655D-07 EMin= 8.82041502D-04 Quartic linear search produced a step of 0.04329. Iteration 1 RMS(Cart)= 0.00282687 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000364 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.85970 -0.00203 -0.00000 0.00000 0.00000 6.85970 R2 1.81935 0.00005 -0.00000 0.00007 0.00007 1.81941 R3 1.82939 -0.00133 -0.00119 -0.00005 -0.00122 1.82817 R4 1.82047 0.00006 -0.00001 0.00009 0.00009 1.82056 R5 1.82047 0.00006 -0.00001 0.00009 0.00009 1.82056 R6 5.03051 -0.00071 0.00119 -0.00009 0.00111 5.03162 A1 1.82909 0.00002 -0.00002 0.00047 0.00045 1.82954 A2 1.83846 0.00001 -0.00001 0.00012 0.00011 1.83857 A3 1.98899 -0.00000 0.00005 -0.00097 -0.00092 1.98807 A4 1.98867 0.00000 0.00004 -0.00078 -0.00074 1.98793 A5 3.12472 0.00001 -0.00032 0.00609 0.00577 3.13049 A6 3.14174 0.00000 0.00000 -0.00016 -0.00016 3.14158 D1 2.08475 -0.00001 -0.00007 0.00128 0.00121 2.08596 D2 -2.08431 0.00001 0.00006 -0.00120 -0.00115 -2.08546 D3 2.19263 0.00001 0.00009 -0.00166 -0.00158 2.19105 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.006325 0.001800 NO RMS Displacement 0.002827 0.001200 NO Predicted change in Energy=-4.268160D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.059237 -0.102301 -0.495994 2 8 0 0.053270 0.085712 3.127387 3 1 0 0.944253 0.064858 3.493243 4 1 0 -0.353111 0.879875 3.491111 5 1 0 -0.562146 -0.902872 -0.678031 6 1 0 -0.025071 -0.045535 0.469159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.629999 0.000000 3 H 4.116909 0.963398 0.000000 4 H 4.116799 0.963398 1.532126 0.000000 5 H 0.962793 3.979604 4.539302 4.539123 0.000000 6 H 0.967423 2.662620 3.177556 3.177451 1.529549 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.4497247 4.1642090 4.1624153 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.8592954006 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= 78 RedAO= T EigKep= 2.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000384 0.000489 0.001695 Rot= 1.000000 -0.000048 0.000042 0.000014 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.924290330 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 0.000079317 0.000133782 0.002728792 2 8 -0.000086666 -0.000144770 -0.002752778 3 1 0.000004551 -0.000000736 0.000007540 4 1 -0.000002810 0.000004154 0.000008279 5 1 0.000002585 0.000004082 0.000000391 6 1 0.000003023 0.000003487 0.000007777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752778 RMS 0.000915212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001825346 RMS 0.000577237 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.06D-07 DEPred=-4.27D-07 R= 9.50D-01 Trust test= 9.50D-01 RLast= 6.55D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08755 R2 -0.01691 0.54842 R3 0.11994 -0.00738 0.25121 R4 -0.00153 -0.00575 -0.00108 0.55288 R5 -0.00189 -0.00774 -0.00064 0.00735 0.55489 R6 -0.05644 0.00091 -0.09890 -0.00449 -0.00444 A1 0.01665 0.01857 0.02205 0.00361 0.00403 A2 -0.00883 -0.00310 -0.00301 0.00020 0.00060 A3 0.00029 -0.00019 -0.00045 -0.00073 -0.00229 A4 0.00162 0.00008 0.00256 -0.00170 0.00042 A5 -0.00019 -0.00059 -0.00026 0.00232 0.00252 A6 0.00017 -0.00014 0.00023 0.00000 0.00029 D1 -0.00014 0.00188 -0.00038 -0.00412 -0.00491 D2 0.00020 -0.00237 0.00049 0.00438 0.00525 D3 0.00101 0.00097 0.00321 0.00111 0.00028 R6 A1 A2 A3 A4 R6 0.07397 A1 -0.00642 0.15407 A2 0.00173 -0.00090 0.15467 A3 -0.00003 -0.00223 -0.00447 0.02219 A4 -0.00055 -0.00187 -0.00566 0.00582 0.01346 A5 0.00101 -0.00196 -0.00125 -0.00081 0.00162 A6 0.00001 0.00005 0.00005 -0.00176 0.00300 D1 0.00026 -0.00254 -0.00372 0.00149 -0.00103 D2 -0.00024 0.00320 0.00379 -0.00104 0.00003 D3 -0.00074 0.00018 -0.00220 -0.01390 -0.00680 A5 A6 D1 D2 D3 A5 0.00619 A6 0.00015 0.00336 D1 -0.00132 -0.00074 0.00237 D2 0.00122 -0.00004 -0.00117 0.00199 D3 0.00294 -0.00075 -0.00022 0.00058 0.01587 ITU= 0 1 0 Eigenvalues --- 0.00088 0.00163 0.00198 0.00764 0.01290 Eigenvalues --- 0.11240 0.14966 0.26516 0.54405 0.54665 Eigenvalues --- 0.566721000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.06956279D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.22297 0.77703 Iteration 1 RMS(Cart)= 0.00205507 RMS(Int)= 0.00000403 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 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 6.85970 -0.00183 -0.00000 0.00000 0.00000 6.85971 R2 1.81941 -0.00000 -0.00005 0.00005 -0.00000 1.81941 R3 1.82817 -0.00091 0.00095 -0.00095 -0.00001 1.82816 R4 1.82056 0.00001 -0.00007 0.00007 0.00000 1.82056 R5 1.82056 0.00001 -0.00007 0.00007 0.00000 1.82056 R6 5.03162 -0.00092 -0.00087 0.00094 0.00007 5.03170 A1 1.82954 0.00000 -0.00035 0.00029 -0.00006 1.82948 A2 1.83857 -0.00000 -0.00008 0.00009 0.00001 1.83858 A3 1.98807 0.00000 0.00071 0.00099 0.00170 1.98978 A4 1.98793 0.00001 0.00058 0.00109 0.00167 1.98960 A5 3.13049 -0.00002 -0.00448 0.00077 -0.00371 3.12678 A6 3.14158 0.00000 0.00012 -0.00003 0.00009 3.14167 D1 2.08596 -0.00000 -0.00094 -0.00073 -0.00168 2.08428 D2 -2.08546 0.00000 0.00089 0.00087 0.00176 -2.08370 D3 2.19105 0.00000 0.00122 0.00205 0.00327 2.19433 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003868 0.001800 NO RMS Displacement 0.002055 0.001200 NO Predicted change in Energy=-2.090544D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.059515 -0.102729 -0.497032 2 8 0 0.053659 0.086305 3.126276 3 1 0 0.943841 0.064208 3.494009 4 1 0 -0.353545 0.879207 3.491832 5 1 0 -0.562741 -0.903765 -0.676119 6 1 0 -0.023741 -0.043488 0.467909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.630000 0.000000 3 H 4.118617 0.963400 0.000000 4 H 4.118457 0.963400 1.532135 0.000000 5 H 0.962791 3.977235 4.538363 4.538124 0.000000 6 H 0.967420 2.662658 3.178851 3.178718 1.529509 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.5552441 4.1640704 4.1622376 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.8589913834 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= 78 RedAO= T EigKep= 2.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000252 -0.000384 -0.001425 Rot= 1.000000 0.000094 -0.000062 -0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.924290358 A.U. after 6 cycles NFock= 6 Conv=0.84D-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 0.000085307 0.000142954 0.002726006 2 8 -0.000084207 -0.000140369 -0.002744143 3 1 0.000001931 -0.000001082 0.000004062 4 1 -0.000001827 0.000001328 0.000004672 5 1 0.000001409 0.000002216 -0.000000308 6 1 -0.000002612 -0.000005047 0.000009711 ------------------------------------------------------------------- Cartesian Forces: Max 0.002744143 RMS 0.000913361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001823791 RMS 0.000576731 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.76D-08 DEPred=-2.09D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 6.01D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08912 R2 -0.01744 0.54860 R3 0.12304 -0.00829 0.25725 R4 -0.00212 -0.00536 -0.00238 0.55159 R5 -0.00251 -0.00733 -0.00200 0.00596 0.55340 R6 -0.05756 0.00138 -0.10116 -0.00426 -0.00421 A1 0.01652 0.01883 0.02179 0.00309 0.00346 A2 -0.00890 -0.00307 -0.00304 0.00084 0.00128 A3 0.00009 -0.00014 -0.00084 -0.00055 -0.00209 A4 0.00187 0.00019 0.00292 -0.00260 -0.00054 A5 0.00111 -0.00101 0.00227 0.00164 0.00182 A6 0.00020 -0.00013 0.00027 -0.00007 0.00021 D1 -0.00000 0.00182 -0.00010 -0.00400 -0.00479 D2 0.00006 -0.00231 0.00020 0.00426 0.00512 D3 0.00160 0.00110 0.00416 -0.00022 -0.00114 R6 A1 A2 A3 A4 R6 0.07468 A1 -0.00641 0.15403 A2 0.00189 -0.00053 0.15452 A3 0.00015 -0.00216 -0.00450 0.02220 A4 -0.00093 -0.00223 -0.00533 0.00586 0.01293 A5 -0.00001 -0.00220 -0.00127 -0.00094 0.00169 A6 -0.00002 0.00002 0.00008 -0.00176 0.00296 D1 0.00018 -0.00248 -0.00379 0.00146 -0.00093 D2 -0.00015 0.00314 0.00386 -0.00101 -0.00007 D3 -0.00145 -0.00031 -0.00172 -0.01386 -0.00754 A5 A6 D1 D2 D3 A5 0.00707 A6 0.00016 0.00336 D1 -0.00120 -0.00074 0.00236 D2 0.00110 -0.00005 -0.00117 0.00198 D3 0.00319 -0.00081 -0.00007 0.00043 0.01487 ITU= 0 0 1 0 Eigenvalues --- 0.00088 0.00124 0.00186 0.00803 0.01258 Eigenvalues --- 0.11223 0.14990 0.27058 0.54401 0.54662 Eigenvalues --- 0.564191000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.84467978D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.38076 -0.08433 -0.29642 Iteration 1 RMS(Cart)= 0.00034617 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000062 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 6.85971 -0.00182 0.00000 0.00000 -0.00000 6.85971 R2 1.81941 -0.00000 0.00002 -0.00002 -0.00000 1.81941 R3 1.82816 -0.00091 -0.00037 0.00036 -0.00000 1.82816 R4 1.82056 0.00000 0.00003 -0.00002 0.00000 1.82056 R5 1.82056 0.00000 0.00003 -0.00003 0.00000 1.82057 R6 5.03170 -0.00092 0.00036 -0.00037 -0.00001 5.03168 A1 1.82948 0.00000 0.00011 -0.00009 0.00002 1.82950 A2 1.83858 -0.00000 0.00003 -0.00003 0.00001 1.83858 A3 1.98978 0.00000 0.00038 0.00009 0.00047 1.99025 A4 1.98960 0.00000 0.00041 0.00010 0.00051 1.99011 A5 3.12678 -0.00001 0.00030 0.00026 0.00056 3.12733 A6 3.14167 0.00000 -0.00001 0.00004 0.00003 3.14170 D1 2.08428 -0.00000 -0.00028 0.00001 -0.00027 2.08401 D2 -2.08370 0.00000 0.00033 0.00007 0.00041 -2.08329 D3 2.19433 0.00000 0.00078 0.00017 0.00095 2.19527 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000726 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-6.256686D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.63 -DE/DX = -0.0018 ! ! R2 R(1,5) 0.9628 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9674 -DE/DX = -0.0009 ! ! R4 R(2,3) 0.9634 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9634 -DE/DX = 0.0 ! ! R6 R(2,6) 2.6627 -DE/DX = -0.0009 ! ! A1 A(5,1,6) 104.8215 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3427 -DE/DX = 0.0 ! ! A3 A(3,2,6) 114.0059 -DE/DX = 0.0 ! ! A4 A(4,2,6) 113.9955 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 179.1512 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 180.0046 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 119.4206 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -119.387 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 125.7257 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01061785 RMS(Int)= 0.00845075 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00845074 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00845074 Iteration 1 RMS(Cart)= 0.00353933 RMS(Int)= 0.00281675 Iteration 2 RMS(Cart)= 0.00117971 RMS(Int)= 0.00311402 Iteration 3 RMS(Cart)= 0.00039321 RMS(Int)= 0.00332690 Iteration 4 RMS(Cart)= 0.00013106 RMS(Int)= 0.00340769 Iteration 5 RMS(Cart)= 0.00004368 RMS(Int)= 0.00343560 Iteration 6 RMS(Cart)= 0.00001456 RMS(Int)= 0.00344501 Iteration 7 RMS(Cart)= 0.00000485 RMS(Int)= 0.00344816 Iteration 8 RMS(Cart)= 0.00000162 RMS(Int)= 0.00344921 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00344956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.061396 -0.105800 -0.514334 2 8 0 0.055230 0.088843 3.138625 3 1 0 0.945529 0.066917 3.506089 4 1 0 -0.351888 0.881900 3.503945 5 1 0 -0.564706 -0.906878 -0.692982 6 1 0 -0.024810 -0.045243 0.465532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.659999 0.000000 3 H 4.148196 0.963402 0.000000 4 H 4.148072 0.963402 1.532153 0.000000 5 H 0.962789 4.007118 4.567416 4.567189 0.000000 6 H 0.982417 2.677651 3.193607 3.193513 1.541447 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.6137712 4.0982512 4.0964534 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.6784977732 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= 78 RedAO= T EigKep= 2.07D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001427 -0.002324 -0.003286 Rot= 1.000000 0.000375 -0.000233 0.000004 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923932493 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0035 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 0.000959510 0.001566272 0.016320480 2 8 -0.000084333 -0.000140592 -0.002756294 3 1 -0.000002112 0.000001149 0.000007317 4 1 0.000001988 -0.000001471 0.000007723 5 1 -0.000118067 -0.000186896 0.000400224 6 1 -0.000756987 -0.001238464 -0.013979449 ------------------------------------------------------------------- Cartesian Forces: Max 0.016320480 RMS 0.005137536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010281272 RMS 0.003296047 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 0.08912 R2 -0.01744 0.54860 R3 0.12304 -0.00829 0.25725 R4 -0.00212 -0.00536 -0.00238 0.55159 R5 -0.00251 -0.00733 -0.00200 0.00596 0.55340 R6 -0.05756 0.00138 -0.10116 -0.00426 -0.00421 A1 0.01652 0.01883 0.02179 0.00309 0.00346 A2 -0.00890 -0.00307 -0.00304 0.00084 0.00128 A3 0.00009 -0.00014 -0.00084 -0.00055 -0.00209 A4 0.00187 0.00019 0.00292 -0.00260 -0.00054 A5 0.00111 -0.00101 0.00227 0.00164 0.00182 A6 0.00020 -0.00013 0.00027 -0.00007 0.00021 D1 -0.00000 0.00182 -0.00010 -0.00400 -0.00479 D2 0.00006 -0.00231 0.00020 0.00426 0.00512 D3 0.00160 0.00110 0.00416 -0.00022 -0.00114 R6 A1 A2 A3 A4 R6 0.07468 A1 -0.00641 0.15403 A2 0.00189 -0.00053 0.15452 A3 0.00015 -0.00216 -0.00450 0.02220 A4 -0.00093 -0.00223 -0.00533 0.00586 0.01293 A5 -0.00001 -0.00220 -0.00127 -0.00094 0.00169 A6 -0.00002 0.00002 0.00008 -0.00176 0.00296 D1 0.00018 -0.00248 -0.00379 0.00146 -0.00093 D2 -0.00015 0.00314 0.00386 -0.00101 -0.00007 D3 -0.00145 -0.00031 -0.00172 -0.01386 -0.00754 A5 A6 D1 D2 D3 A5 0.00707 A6 0.00016 0.00336 D1 -0.00120 -0.00074 0.00236 D2 0.00110 -0.00005 -0.00117 0.00198 D3 0.00319 -0.00081 -0.00007 0.00043 0.01487 ITU= 0 Eigenvalues --- 0.00088 0.00124 0.00186 0.00803 0.01258 Eigenvalues --- 0.11224 0.14990 0.27058 0.54401 0.54662 Eigenvalues --- 0.564191000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.75559881D-04 EMin= 8.81612164D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01077674 RMS(Int)= 0.00010438 Iteration 2 RMS(Cart)= 0.00006219 RMS(Int)= 0.00007164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007164 Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.91640 -0.00651 0.00000 0.00000 -0.00000 6.91640 R2 1.81941 0.00014 0.00000 -0.00017 -0.00017 1.81923 R3 1.85650 -0.01028 0.00000 -0.02670 -0.02668 1.82982 R4 1.82057 0.00000 0.00000 0.00002 0.00002 1.82058 R5 1.82057 0.00000 0.00000 0.00002 0.00002 1.82058 R6 5.06003 0.00377 0.00000 0.02656 0.02658 5.08661 A1 1.82950 -0.00079 0.00000 -0.00005 -0.00005 1.82945 A2 1.83860 0.00000 0.00000 -0.00033 -0.00050 1.83811 A3 1.99025 0.00000 0.00000 0.01187 0.01173 2.00198 A4 1.99012 0.00001 0.00000 0.01526 0.01515 2.00527 A5 3.12786 0.00009 0.00000 0.00731 0.00733 3.13519 A6 3.14170 -0.00000 0.00000 -0.00063 -0.00063 3.14106 D1 2.08404 0.00001 0.00000 -0.00738 -0.00748 2.07656 D2 -2.08332 -0.00001 0.00000 0.01212 0.01221 -2.07110 D3 2.19529 0.00001 0.00000 0.02499 0.02503 2.22032 Item Value Threshold Converged? Maximum Force 0.007025 0.000450 NO RMS Force 0.002664 0.000300 NO Maximum Displacement 0.027073 0.001800 NO RMS Displacement 0.010754 0.001200 NO Predicted change in Energy=-1.882370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.060847 -0.107000 -0.514788 2 8 0 0.058789 0.095414 3.137651 3 1 0 0.945024 0.066565 3.514363 4 1 0 -0.352577 0.880739 3.514750 5 1 0 -0.565467 -0.906499 -0.696305 6 1 0 -0.026962 -0.049482 0.451206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.659999 0.000000 3 H 4.156436 0.963409 0.000000 4 H 4.159076 0.963411 1.531877 0.000000 5 H 0.962698 4.011576 4.578009 4.579577 0.000000 6 H 0.968298 2.691716 3.215767 3.218173 1.530113 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.3594493 4.0941811 4.0917986 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.7271224074 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= 78 RedAO= T EigKep= 2.05D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001487 -0.000183 -0.000963 Rot= 1.000000 0.000711 -0.000235 0.000253 Ang= 0.09 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.924134678 A.U. after 9 cycles NFock= 9 Conv=0.23D-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 0.000157783 0.000261572 0.003665712 2 8 -0.000080260 -0.000139250 -0.002556119 3 1 -0.000002138 -0.000023386 -0.000053397 4 1 -0.000019486 -0.000013263 -0.000061473 5 1 -0.000060378 -0.000096379 -0.000019128 6 1 0.000004479 0.000010706 -0.000975596 ------------------------------------------------------------------- Cartesian Forces: Max 0.003665712 RMS 0.001081750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002110147 RMS 0.000692008 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= -2.02D-04 DEPred=-1.88D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 4.7036D-01 1.5506D-01 Trust test= 1.07D+00 RLast= 5.17D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08448 R2 -0.01598 0.54854 R3 0.11373 -0.00539 0.23862 R4 -0.00239 -0.00536 -0.00291 0.55159 R5 -0.00283 -0.00733 -0.00263 0.00596 0.55340 R6 -0.05329 -0.00005 -0.09260 -0.00400 -0.00389 A1 0.01638 0.01907 0.02150 0.00304 0.00340 A2 -0.00889 -0.00305 -0.00303 0.00083 0.00127 A3 -0.00028 -0.00014 -0.00157 -0.00054 -0.00209 A4 0.00086 0.00020 0.00091 -0.00259 -0.00053 A5 0.00024 -0.00104 0.00053 0.00166 0.00183 A6 0.00018 -0.00013 0.00023 -0.00007 0.00021 D1 -0.00064 0.00183 -0.00137 -0.00400 -0.00478 D2 0.00067 -0.00233 0.00140 0.00425 0.00511 D3 0.00071 0.00111 0.00239 -0.00022 -0.00114 R6 A1 A2 A3 A4 R6 0.07077 A1 -0.00632 0.15412 A2 0.00188 -0.00052 0.15452 A3 0.00051 -0.00223 -0.00451 0.02220 A4 0.00007 -0.00241 -0.00534 0.00587 0.01294 A5 0.00086 -0.00237 -0.00128 -0.00093 0.00173 A6 -0.00001 0.00002 0.00008 -0.00176 0.00296 D1 0.00081 -0.00259 -0.00380 0.00146 -0.00092 D2 -0.00075 0.00324 0.00387 -0.00101 -0.00007 D3 -0.00057 -0.00047 -0.00174 -0.01385 -0.00753 A5 A6 D1 D2 D3 A5 0.00713 A6 0.00016 0.00336 D1 -0.00118 -0.00074 0.00236 D2 0.00108 -0.00005 -0.00116 0.00198 D3 0.00322 -0.00081 -0.00007 0.00042 0.01488 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00125 0.00187 0.00814 0.01267 Eigenvalues --- 0.11242 0.14943 0.25130 0.54395 0.54661 Eigenvalues --- 0.564111000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.86901374D-06 EMin= 8.81630948D-04 Quartic linear search produced a step of 0.06323. Iteration 1 RMS(Cart)= 0.00467639 RMS(Int)= 0.00001942 Iteration 2 RMS(Cart)= 0.00001510 RMS(Int)= 0.00001214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001214 Iteration 1 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.91640 -0.00211 -0.00000 0.00000 0.00000 6.91640 R2 1.81923 0.00012 -0.00001 0.00018 0.00017 1.81941 R3 1.82982 -0.00154 -0.00169 -0.00017 -0.00183 1.82799 R4 1.82058 -0.00002 0.00000 -0.00001 -0.00000 1.82058 R5 1.82058 -0.00003 0.00000 -0.00001 -0.00001 1.82057 R6 5.08661 -0.00057 0.00168 0.00026 0.00198 5.08858 A1 1.82945 -0.00000 -0.00000 0.00009 0.00008 1.82953 A2 1.83811 0.00006 -0.00003 0.00038 0.00033 1.83844 A3 2.00198 -0.00003 0.00074 -0.00377 -0.00304 1.99894 A4 2.00527 -0.00006 0.00096 -0.00421 -0.00326 2.00200 A5 3.13519 -0.00009 0.00046 -0.01025 -0.00978 3.12541 A6 3.14106 -0.00000 -0.00004 -0.00002 -0.00006 3.14101 D1 2.07656 -0.00001 -0.00047 -0.00011 -0.00059 2.07597 D2 -2.07110 0.00001 0.00077 -0.00410 -0.00332 -2.07442 D3 2.22032 -0.00003 0.00158 -0.00755 -0.00596 2.21436 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.011286 0.001800 NO RMS Displacement 0.004676 0.001200 NO Predicted change in Energy=-1.484315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.061529 -0.107133 -0.515130 2 8 0 0.057625 0.093763 3.137408 3 1 0 0.944521 0.065355 3.512590 4 1 0 -0.352791 0.880340 3.512915 5 1 0 -0.565736 -0.908408 -0.690333 6 1 0 -0.024133 -0.044180 0.449425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.660000 0.000000 3 H 4.155048 0.963407 0.000000 4 H 4.157533 0.963405 1.532064 0.000000 5 H 0.962789 4.005562 4.570958 4.572992 0.000000 6 H 0.967331 2.692762 3.214540 3.216788 1.529468 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 219.7460980 4.0953396 4.0931563 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.7333870881 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= 78 RedAO= T EigKep= 2.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001064 -0.000458 -0.000384 Rot= 1.000000 -0.000137 0.000030 -0.000070 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.924136564 A.U. after 7 cycles NFock= 7 Conv=0.59D-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 0.000085963 0.000141286 0.002713086 2 8 -0.000079622 -0.000144157 -0.002607700 3 1 -0.000015337 -0.000002059 -0.000026291 4 1 0.000003231 -0.000013410 -0.000033231 5 1 -0.000005494 -0.000008029 -0.000002667 6 1 0.000011260 0.000026369 -0.000043197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713086 RMS 0.000888833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001796354 RMS 0.000568328 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.89D-06 DEPred=-1.48D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 4.7036D-01 3.9095D-02 Trust test= 1.27D+00 RLast= 1.30D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.09270 R2 -0.01794 0.54894 R3 0.13111 -0.00963 0.27516 R4 -0.00505 -0.00450 -0.00813 0.55145 R5 -0.00549 -0.00647 -0.00784 0.00579 0.55320 R6 -0.06330 0.00250 -0.11346 -0.00149 -0.00141 A1 0.01693 0.01891 0.02260 0.00297 0.00334 A2 -0.00328 -0.00496 0.00781 0.00152 0.00204 A3 0.00348 -0.00132 0.00587 -0.00051 -0.00202 A4 0.00110 0.00019 0.00149 -0.00285 -0.00079 A5 -0.00397 0.00042 -0.00755 0.00102 0.00113 A6 -0.00002 -0.00007 -0.00016 -0.00007 0.00020 D1 0.00266 0.00079 0.00514 -0.00392 -0.00466 D2 -0.00273 -0.00125 -0.00529 0.00415 0.00497 D3 -0.00360 0.00254 -0.00599 -0.00061 -0.00159 R6 A1 A2 A3 A4 R6 0.08243 A1 -0.00690 0.15414 A2 -0.00311 -0.00042 0.15204 A3 -0.00315 -0.00211 -0.00509 0.02235 A4 -0.00035 -0.00237 -0.00473 0.00620 0.01292 A5 0.00452 -0.00244 0.00088 -0.00034 0.00125 A6 0.00018 0.00001 0.00012 -0.00176 0.00294 D1 -0.00236 -0.00249 -0.00444 0.00152 -0.00062 D2 0.00251 0.00314 0.00457 -0.00106 -0.00038 D3 0.00336 -0.00056 -0.00017 -0.01358 -0.00797 A5 A6 D1 D2 D3 A5 0.00526 A6 0.00012 0.00336 D1 -0.00056 -0.00073 0.00235 D2 0.00041 -0.00005 -0.00114 0.00193 D3 0.00183 -0.00083 0.00027 0.00005 0.01392 ITU= 1 1 0 Eigenvalues --- 0.00088 0.00123 0.00187 0.00581 0.01184 Eigenvalues --- 0.11195 0.15018 0.29550 0.54529 0.54691 Eigenvalues --- 0.562911000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.11571952D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63569 -0.63569 Iteration 1 RMS(Cart)= 0.00236344 RMS(Int)= 0.00001261 Iteration 2 RMS(Cart)= 0.00000671 RMS(Int)= 0.00001049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001049 Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.91640 -0.00180 0.00000 0.00000 0.00000 6.91640 R2 1.81941 0.00001 0.00011 -0.00008 0.00003 1.81944 R3 1.82799 -0.00092 -0.00116 0.00091 -0.00023 1.82776 R4 1.82058 -0.00002 -0.00000 -0.00003 -0.00003 1.82054 R5 1.82057 -0.00003 -0.00001 -0.00002 -0.00003 1.82054 R6 5.08858 -0.00088 0.00126 -0.00099 0.00029 5.08888 A1 1.82953 0.00000 0.00005 -0.00007 -0.00002 1.82951 A2 1.83844 0.00002 0.00021 -0.00008 0.00011 1.83855 A3 1.99894 -0.00001 -0.00193 -0.00132 -0.00327 1.99567 A4 2.00200 -0.00003 -0.00207 -0.00261 -0.00469 1.99731 A5 3.12541 -0.00005 -0.00622 0.00346 -0.00276 3.12266 A6 3.14101 -0.00000 -0.00004 0.00053 0.00050 3.14151 D1 2.07597 -0.00000 -0.00038 0.00256 0.00217 2.07815 D2 -2.07442 0.00000 -0.00211 -0.00156 -0.00366 -2.07809 D3 2.21436 -0.00002 -0.00379 -0.00357 -0.00735 2.20701 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005080 0.001800 NO RMS Displacement 0.002365 0.001200 NO Predicted change in Energy=-1.984348D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.061779 -0.106709 -0.514371 2 8 0 0.056633 0.091762 3.138324 3 1 0 0.944630 0.065463 3.511001 4 1 0 -0.352605 0.880641 3.510227 5 1 0 -0.565557 -0.908559 -0.688269 6 1 0 -0.023364 -0.042860 0.449964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.660000 0.000000 3 H 4.152846 0.963389 0.000000 4 H 4.154134 0.963389 1.532102 0.000000 5 H 0.962806 4.003821 4.567631 4.568802 0.000000 6 H 0.967210 2.692918 3.212273 3.213482 1.529373 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 219.2159404 4.0963285 4.0943268 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.7362434378 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= 78 RedAO= T EigKep= 2.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000548 0.000131 0.001113 Rot= 1.000000 -0.000224 0.000053 -0.000105 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.924136816 A.U. after 7 cycles NFock= 7 Conv=0.64D-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 0.000079292 0.000129306 0.002593125 2 8 -0.000086969 -0.000151092 -0.002656051 3 1 -0.000003417 0.000003536 -0.000003974 4 1 0.000003714 -0.000001406 -0.000008394 5 1 0.000003709 0.000006851 0.000000751 6 1 0.000003671 0.000012805 0.000074544 ------------------------------------------------------------------- Cartesian Forces: Max 0.002656051 RMS 0.000876807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001757743 RMS 0.000556017 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.52D-07 DEPred=-1.98D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.06D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.09128 R2 -0.01961 0.55078 R3 0.12767 -0.01296 0.26710 R4 -0.00328 -0.00488 -0.00463 0.55125 R5 -0.00388 -0.00682 -0.00466 0.00552 0.55286 R6 -0.06130 0.00434 -0.10884 -0.00339 -0.00316 A1 0.01604 0.01941 0.02073 0.00314 0.00350 A2 -0.00667 -0.00438 0.00102 0.00189 0.00247 A3 0.00357 -0.00235 0.00602 0.00006 -0.00144 A4 0.00172 -0.00063 0.00269 -0.00302 -0.00103 A5 -0.00160 -0.00025 -0.00279 0.00046 0.00049 A6 -0.00015 0.00000 -0.00041 -0.00016 0.00011 D1 0.00196 0.00026 0.00373 -0.00358 -0.00432 D2 -0.00182 -0.00078 -0.00346 0.00386 0.00467 D3 -0.00198 0.00252 -0.00275 -0.00116 -0.00220 R6 A1 A2 A3 A4 R6 0.07980 A1 -0.00584 0.15422 A2 0.00054 -0.00080 0.15126 A3 -0.00321 -0.00255 -0.00599 0.02264 A4 -0.00112 -0.00260 -0.00461 0.00691 0.01287 A5 0.00185 -0.00228 0.00177 0.00065 0.00095 A6 0.00030 0.00002 0.00022 -0.00176 0.00284 D1 -0.00162 -0.00286 -0.00505 0.00157 -0.00023 D2 0.00155 0.00352 0.00514 -0.00108 -0.00071 D3 0.00155 -0.00026 0.00071 -0.01306 -0.00845 A5 A6 D1 D2 D3 A5 0.00420 A6 -0.00001 0.00335 D1 0.00011 -0.00072 0.00231 D2 -0.00020 -0.00006 -0.00108 0.00187 D3 0.00077 -0.00092 0.00067 -0.00032 0.01305 ITU= 0 1 1 0 Eigenvalues --- 0.00088 0.00111 0.00184 0.00473 0.01126 Eigenvalues --- 0.11243 0.15070 0.28489 0.54583 0.54708 Eigenvalues --- 0.563601000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.09877126D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.78089 -1.01522 0.23433 Iteration 1 RMS(Cart)= 0.00135852 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000558 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.91640 -0.00176 0.00000 0.00000 0.00000 6.91640 R2 1.81944 -0.00001 -0.00002 0.00000 -0.00001 1.81943 R3 1.82776 -0.00084 0.00025 -0.00010 0.00015 1.82791 R4 1.82054 -0.00000 -0.00003 0.00002 -0.00001 1.82054 R5 1.82054 -0.00001 -0.00002 0.00002 -0.00001 1.82054 R6 5.08888 -0.00092 -0.00023 0.00009 -0.00015 5.08873 A1 1.82951 0.00000 -0.00004 0.00001 -0.00002 1.82949 A2 1.83855 -0.00000 0.00001 -0.00004 -0.00004 1.83851 A3 1.99567 0.00000 -0.00184 0.00012 -0.00174 1.99393 A4 1.99731 -0.00001 -0.00290 -0.00014 -0.00305 1.99426 A5 3.12266 -0.00003 0.00014 0.00001 0.00015 3.12281 A6 3.14151 -0.00000 0.00040 -0.00022 0.00018 3.14168 D1 2.07815 0.00000 0.00184 0.00021 0.00204 2.08019 D2 -2.07809 -0.00000 -0.00208 0.00013 -0.00194 -2.08003 D3 2.20701 -0.00001 -0.00435 0.00002 -0.00432 2.20269 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003308 0.001800 NO RMS Displacement 0.001361 0.001200 NO Predicted change in Energy=-2.916213D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.061770 -0.106370 -0.513681 2 8 0 0.056166 0.090541 3.139115 3 1 0 0.944847 0.065877 3.510263 4 1 0 -0.352418 0.880948 3.508476 5 1 0 -0.565398 -0.908199 -0.688068 6 1 0 -0.023469 -0.043059 0.450771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.660000 0.000000 3 H 4.151514 0.963386 0.000000 4 H 4.151750 0.963386 1.532071 0.000000 5 H 0.962799 4.003893 4.566799 4.566990 0.000000 6 H 0.967287 2.692839 3.210918 3.211162 1.529415 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.9435045 4.0968248 4.0949212 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.7371427444 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= 78 RedAO= T EigKep= 2.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000118 0.000175 0.000983 Rot= 1.000000 -0.000144 0.000035 -0.000065 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.924136849 A.U. after 6 cycles NFock= 6 Conv=0.99D-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 0.000087357 0.000144418 0.002669874 2 8 -0.000086030 -0.000145021 -0.002671376 3 1 0.000001878 -0.000000411 0.000001170 4 1 -0.000001495 0.000001417 0.000000170 5 1 -0.000000568 -0.000000499 -0.000000398 6 1 -0.000001141 0.000000096 0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002671376 RMS 0.000891983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001783472 RMS 0.000563964 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.35D-08 DEPred=-2.92D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.25D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08504 R2 -0.01562 0.55036 R3 0.11557 -0.00523 0.24360 R4 -0.00376 -0.00490 -0.00570 0.55184 R5 -0.00406 -0.00694 -0.00516 0.00607 0.55335 R6 -0.05455 0.00044 -0.09571 -0.00296 -0.00302 A1 0.01657 0.01998 0.02174 0.00308 0.00345 A2 -0.00571 -0.00471 0.00281 0.00133 0.00185 A3 0.00066 -0.00218 0.00024 0.00021 -0.00127 A4 0.00147 -0.00121 0.00187 -0.00287 -0.00103 A5 -0.00159 -0.00058 -0.00293 0.00094 0.00090 A6 0.00032 -0.00012 0.00046 -0.00020 0.00004 D1 0.00064 0.00026 0.00112 -0.00376 -0.00448 D2 -0.00082 -0.00069 -0.00146 0.00409 0.00491 D3 -0.00080 0.00226 -0.00054 -0.00091 -0.00202 R6 A1 A2 A3 A4 R6 0.07256 A1 -0.00623 0.15457 A2 -0.00028 -0.00078 0.15126 A3 -0.00033 -0.00300 -0.00612 0.02258 A4 -0.00083 -0.00287 -0.00548 0.00704 0.01191 A5 0.00178 -0.00239 0.00116 0.00090 0.00088 A6 -0.00015 0.00006 0.00012 -0.00175 0.00263 D1 -0.00028 -0.00311 -0.00497 0.00150 -0.00032 D2 0.00052 0.00375 0.00510 -0.00102 -0.00047 D3 0.00036 -0.00014 0.00030 -0.01290 -0.00869 A5 A6 D1 D2 D3 A5 0.00456 A6 -0.00011 0.00331 D1 0.00003 -0.00072 0.00234 D2 -0.00004 -0.00004 -0.00113 0.00191 D3 0.00085 -0.00101 0.00062 -0.00020 0.01300 ITU= 0 0 1 1 0 Eigenvalues --- 0.00088 0.00107 0.00183 0.00510 0.01062 Eigenvalues --- 0.11277 0.14994 0.25770 0.54550 0.54710 Eigenvalues --- 0.564201000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.83777674D-09. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.15388 -0.24528 0.09140 0.00000 Iteration 1 RMS(Cart)= 0.00014005 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000091 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 6.91640 -0.00178 0.00000 0.00000 -0.00000 6.91640 R2 1.81943 0.00000 -0.00000 0.00001 0.00000 1.81943 R3 1.82791 -0.00089 0.00004 -0.00004 0.00000 1.82791 R4 1.82054 0.00000 0.00000 0.00000 0.00000 1.82054 R5 1.82054 0.00000 0.00000 0.00000 0.00000 1.82054 R6 5.08873 -0.00089 -0.00005 0.00004 -0.00001 5.08872 A1 1.82949 0.00000 -0.00000 0.00001 0.00001 1.82949 A2 1.83851 -0.00000 -0.00002 0.00002 0.00000 1.83851 A3 1.99393 0.00000 0.00003 0.00004 0.00007 1.99400 A4 1.99426 -0.00000 -0.00004 -0.00006 -0.00010 1.99416 A5 3.12281 -0.00002 0.00028 -0.00001 0.00026 3.12307 A6 3.14168 -0.00000 -0.00002 -0.00002 -0.00004 3.14164 D1 2.08019 -0.00000 0.00012 0.00008 0.00019 2.08038 D2 -2.08003 0.00000 0.00004 0.00009 0.00012 -2.07991 D3 2.20269 -0.00000 0.00001 0.00002 0.00003 2.20272 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-1.494719D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.66 -DE/DX = -0.0018 ! ! R2 R(1,5) 0.9628 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9673 -DE/DX = -0.0009 ! ! R4 R(2,3) 0.9634 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9634 -DE/DX = 0.0 ! ! R6 R(2,6) 2.6928 -DE/DX = -0.0009 ! ! A1 A(5,1,6) 104.8219 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3387 -DE/DX = 0.0 ! ! A3 A(3,2,6) 114.2438 -DE/DX = 0.0 ! ! A4 A(4,2,6) 114.2628 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 178.9236 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 180.0053 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 119.1858 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -119.177 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 126.2049 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01063959 RMS(Int)= 0.00845046 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00845046 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00845046 Iteration 1 RMS(Cart)= 0.00354626 RMS(Int)= 0.00281652 Iteration 2 RMS(Cart)= 0.00118194 RMS(Int)= 0.00311377 Iteration 3 RMS(Cart)= 0.00039393 RMS(Int)= 0.00332661 Iteration 4 RMS(Cart)= 0.00013129 RMS(Int)= 0.00340738 Iteration 5 RMS(Cart)= 0.00004376 RMS(Int)= 0.00343528 Iteration 6 RMS(Cart)= 0.00001458 RMS(Int)= 0.00344469 Iteration 7 RMS(Cart)= 0.00000486 RMS(Int)= 0.00344783 Iteration 8 RMS(Cart)= 0.00000162 RMS(Int)= 0.00344888 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00344923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.063625 -0.109419 -0.530854 2 8 0 0.057632 0.092831 3.151602 3 1 0 0.946574 0.068653 3.522162 4 1 0 -0.350749 0.883675 3.520259 5 1 0 -0.567374 -0.911268 -0.704807 6 1 0 -0.024501 -0.044734 0.448514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.689999 0.000000 3 H 4.180808 0.963388 0.000000 4 H 4.180932 0.963388 1.532094 0.000000 5 H 0.962800 4.033701 4.595601 4.595642 0.000000 6 H 0.982282 2.707832 3.225392 3.225522 1.541345 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.9411036 4.0326949 4.0308489 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.5586928775 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= 78 RedAO= T EigKep= 2.09D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001396 -0.002304 -0.003108 Rot= 1.000000 0.000343 -0.000217 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923782347 A.U. after 8 cycles NFock= 8 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 0.000995962 0.001624819 0.016265221 2 8 -0.000085316 -0.000143120 -0.002683828 3 1 -0.000003290 0.000002146 0.000005913 4 1 0.000003191 -0.000002096 0.000005527 5 1 -0.000117661 -0.000186013 0.000401311 6 1 -0.000792885 -0.001295736 -0.013994143 ------------------------------------------------------------------- Cartesian Forces: Max 0.016265221 RMS 0.005130374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010273480 RMS 0.003291646 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 0.08504 R2 -0.01562 0.55036 R3 0.11557 -0.00523 0.24360 R4 -0.00376 -0.00490 -0.00570 0.55184 R5 -0.00406 -0.00694 -0.00516 0.00607 0.55335 R6 -0.05455 0.00044 -0.09571 -0.00296 -0.00302 A1 0.01657 0.01998 0.02174 0.00308 0.00345 A2 -0.00571 -0.00471 0.00281 0.00133 0.00185 A3 0.00066 -0.00218 0.00024 0.00021 -0.00127 A4 0.00147 -0.00121 0.00187 -0.00287 -0.00103 A5 -0.00159 -0.00058 -0.00293 0.00094 0.00090 A6 0.00032 -0.00012 0.00046 -0.00020 0.00004 D1 0.00064 0.00026 0.00112 -0.00376 -0.00448 D2 -0.00082 -0.00069 -0.00146 0.00409 0.00491 D3 -0.00080 0.00226 -0.00054 -0.00091 -0.00202 R6 A1 A2 A3 A4 R6 0.07256 A1 -0.00623 0.15457 A2 -0.00028 -0.00078 0.15126 A3 -0.00033 -0.00300 -0.00612 0.02258 A4 -0.00083 -0.00287 -0.00548 0.00704 0.01191 A5 0.00178 -0.00239 0.00116 0.00090 0.00088 A6 -0.00015 0.00006 0.00012 -0.00175 0.00263 D1 -0.00028 -0.00311 -0.00497 0.00150 -0.00032 D2 0.00052 0.00375 0.00510 -0.00102 -0.00047 D3 0.00036 -0.00014 0.00030 -0.01290 -0.00869 A5 A6 D1 D2 D3 A5 0.00456 A6 -0.00011 0.00331 D1 0.00003 -0.00072 0.00234 D2 -0.00004 -0.00004 -0.00113 0.00191 D3 0.00085 -0.00101 0.00062 -0.00020 0.01300 ITU= 0 Eigenvalues --- 0.00088 0.00107 0.00183 0.00510 0.01062 Eigenvalues --- 0.11277 0.14994 0.25769 0.54550 0.54710 Eigenvalues --- 0.564201000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.89754597D-04 EMin= 8.79660297D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00676091 RMS(Int)= 0.00001285 Iteration 2 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.97309 -0.00647 0.00000 0.00000 0.00000 6.97309 R2 1.81943 0.00014 0.00000 -0.00002 -0.00002 1.81941 R3 1.85624 -0.01027 0.00000 -0.02770 -0.02770 1.82855 R4 1.82054 -0.00000 0.00000 -0.00012 -0.00012 1.82042 R5 1.82054 -0.00000 0.00000 -0.00011 -0.00011 1.82043 R6 5.11706 0.00380 0.00000 0.02764 0.02764 5.14470 A1 1.82949 -0.00079 0.00000 -0.00004 -0.00004 1.82946 A2 1.83854 0.00000 0.00000 0.00002 0.00002 1.83856 A3 1.99400 0.00000 0.00000 -0.00420 -0.00420 1.98979 A4 1.99417 0.00001 0.00000 0.00263 0.00263 1.99681 A5 3.12375 0.00010 0.00000 0.00231 0.00231 3.12606 A6 3.14164 -0.00000 0.00000 -0.00094 -0.00094 3.14070 D1 2.08041 0.00001 0.00000 -0.00308 -0.00308 2.07733 D2 -2.07994 -0.00001 0.00000 -0.00486 -0.00486 -2.08481 D3 2.20274 0.00001 0.00000 -0.00362 -0.00362 2.19912 Item Value Threshold Converged? Maximum Force 0.007037 0.000450 NO RMS Force 0.002668 0.000300 NO Maximum Displacement 0.021705 0.001800 NO RMS Displacement 0.006759 0.001200 NO Predicted change in Energy=-1.951869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.063375 -0.108942 -0.527859 2 8 0 0.056180 0.093545 3.154640 3 1 0 0.946554 0.068037 3.521491 4 1 0 -0.349534 0.884860 3.525070 5 1 0 -0.565380 -0.911502 -0.703495 6 1 0 -0.026488 -0.046259 0.437029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.690000 0.000000 3 H 4.177142 0.963326 0.000000 4 H 4.182794 0.963329 1.532011 0.000000 5 H 0.962788 4.035055 4.593033 4.599378 0.000000 6 H 0.967625 2.722460 3.236322 3.241503 1.529655 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.9131411 4.0318871 4.0300591 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.6175190997 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= 78 RedAO= T EigKep= 2.05D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000123 0.000620 0.003991 Rot= 1.000000 0.000032 0.000174 0.000221 Ang= 0.03 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.923986644 A.U. after 9 cycles NFock= 9 Conv=0.16D-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 0.000119805 0.000181480 0.003071512 2 8 -0.000107797 -0.000197710 -0.002665812 3 1 0.000040729 0.000009570 0.000039259 4 1 -0.000012059 0.000037454 0.000018277 5 1 -0.000019062 -0.000024567 -0.000005466 6 1 -0.000021617 -0.000006227 -0.000457770 ------------------------------------------------------------------- Cartesian Forces: Max 0.003071512 RMS 0.000967671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001895374 RMS 0.000605548 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= -2.04D-04 DEPred=-1.95D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 4.7036D-01 1.2031D-01 Trust test= 1.05D+00 RLast= 4.01D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08368 R2 -0.01525 0.55034 R3 0.11240 -0.00447 0.23637 R4 -0.00312 -0.00492 -0.00444 0.55185 R5 -0.00354 -0.00695 -0.00413 0.00608 0.55335 R6 -0.05300 0.00007 -0.09216 -0.00359 -0.00353 A1 0.01659 0.02004 0.02172 0.00319 0.00354 A2 -0.00693 -0.00467 0.00039 0.00132 0.00185 A3 0.00039 -0.00217 -0.00031 0.00022 -0.00127 A4 0.00078 -0.00119 0.00049 -0.00287 -0.00103 A5 -0.00172 -0.00059 -0.00316 0.00092 0.00089 A6 0.00022 -0.00012 0.00026 -0.00020 0.00004 D1 -0.00001 0.00028 -0.00019 -0.00376 -0.00448 D2 -0.00007 -0.00071 0.00005 0.00410 0.00491 D3 -0.00073 0.00225 -0.00040 -0.00091 -0.00202 R6 A1 A2 A3 A4 R6 0.07082 A1 -0.00623 0.15461 A2 0.00092 -0.00099 0.15124 A3 -0.00006 -0.00304 -0.00613 0.02257 A4 -0.00014 -0.00299 -0.00548 0.00703 0.01190 A5 0.00189 -0.00242 0.00119 0.00091 0.00090 A6 -0.00005 0.00004 0.00012 -0.00175 0.00263 D1 0.00037 -0.00322 -0.00498 0.00149 -0.00033 D2 -0.00023 0.00388 0.00511 -0.00101 -0.00047 D3 0.00029 -0.00013 0.00030 -0.01290 -0.00868 A5 A6 D1 D2 D3 A5 0.00457 A6 -0.00010 0.00331 D1 0.00005 -0.00072 0.00234 D2 -0.00006 -0.00004 -0.00112 0.00191 D3 0.00085 -0.00101 0.00062 -0.00020 0.01300 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00107 0.00183 0.00510 0.01063 Eigenvalues --- 0.11274 0.14972 0.24998 0.54547 0.54707 Eigenvalues --- 0.564221000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.28898857D-07 EMin= 8.79662715D-04 Quartic linear search produced a step of 0.03136. Iteration 1 RMS(Cart)= 0.00593364 RMS(Int)= 0.00003667 Iteration 2 RMS(Cart)= 0.00003017 RMS(Int)= 0.00001703 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001703 Iteration 1 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.97309 -0.00190 0.00000 0.00000 -0.00000 6.97309 R2 1.81941 0.00003 -0.00000 0.00004 0.00004 1.81945 R3 1.82855 -0.00118 -0.00087 -0.00004 -0.00088 1.82767 R4 1.82042 0.00005 -0.00000 0.00008 0.00007 1.82049 R5 1.82043 0.00004 -0.00000 0.00007 0.00007 1.82050 R6 5.14470 -0.00072 0.00087 0.00026 0.00116 5.14586 A1 1.82946 -0.00000 -0.00000 -0.00004 -0.00004 1.82942 A2 1.83856 -0.00002 0.00000 -0.00009 -0.00012 1.83844 A3 1.98979 0.00002 -0.00013 0.00675 0.00661 1.99640 A4 1.99681 -0.00001 0.00008 0.00304 0.00311 1.99992 A5 3.12606 -0.00004 0.00007 -0.01022 -0.01014 3.11592 A6 3.14070 -0.00001 -0.00003 0.00130 0.00127 3.14197 D1 2.07733 0.00001 -0.00010 -0.00185 -0.00198 2.07535 D2 -2.08481 -0.00000 -0.00015 0.00803 0.00790 -2.07690 D3 2.19912 0.00001 -0.00011 0.01065 0.01053 2.20965 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.009900 0.001800 NO RMS Displacement 0.005932 0.001200 NO Predicted change in Energy=-3.657434D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.064059 -0.110245 -0.530654 2 8 0 0.058068 0.094819 3.151619 3 1 0 0.945603 0.067042 3.525221 4 1 0 -0.351338 0.882494 3.525821 5 1 0 -0.568127 -0.913257 -0.698256 6 1 0 -0.022187 -0.041114 0.433124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.690000 0.000000 3 H 4.183416 0.963364 0.000000 4 H 4.186054 0.963365 1.531998 0.000000 5 H 0.962810 4.028632 4.592399 4.595057 0.000000 6 H 0.967161 2.723074 3.241817 3.244405 1.529283 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 219.2247470 4.0314393 4.0295081 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.6179838574 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= 78 RedAO= T EigKep= 2.06D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000478 -0.001218 -0.003854 Rot= 1.000000 0.000228 -0.000242 -0.000110 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923987044 A.U. after 7 cycles NFock= 7 Conv=0.48D-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 0.000095666 0.000147315 0.002618319 2 8 -0.000084068 -0.000152215 -0.002608336 3 1 0.000009244 -0.000000474 0.000008658 4 1 -0.000006092 0.000006889 -0.000002405 5 1 -0.000002733 -0.000001630 -0.000003329 6 1 -0.000012018 0.000000117 -0.000012907 ------------------------------------------------------------------- Cartesian Forces: Max 0.002618319 RMS 0.000873075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001742832 RMS 0.000551134 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.00D-07 DEPred=-3.66D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.84D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08847 R2 -0.01534 0.55021 R3 0.12163 -0.00461 0.25414 R4 -0.00204 -0.00536 -0.00227 0.55082 R5 -0.00312 -0.00723 -0.00327 0.00535 0.55286 R6 -0.05715 0.00006 -0.10013 -0.00477 -0.00405 A1 0.01776 0.01984 0.02401 0.00292 0.00330 A2 -0.00893 -0.00416 -0.00357 0.00231 0.00261 A3 -0.00014 -0.00214 -0.00133 0.00015 -0.00129 A4 -0.00251 -0.00054 -0.00595 -0.00182 -0.00016 A5 -0.00126 -0.00055 -0.00230 0.00116 0.00101 A6 -0.00058 0.00005 -0.00130 0.00011 0.00029 D1 -0.00085 0.00042 -0.00183 -0.00357 -0.00431 D2 0.00163 -0.00104 0.00338 0.00357 0.00448 D3 0.00030 0.00201 0.00163 -0.00135 -0.00236 R6 A1 A2 A3 A4 R6 0.07435 A1 -0.00734 0.15467 A2 0.00294 -0.00087 0.15045 A3 0.00041 -0.00315 -0.00596 0.02263 A4 0.00306 -0.00303 -0.00615 0.00732 0.01161 A5 0.00153 -0.00225 0.00085 0.00086 0.00040 A6 0.00074 0.00005 -0.00010 -0.00168 0.00248 D1 0.00117 -0.00327 -0.00505 0.00157 -0.00029 D2 -0.00188 0.00391 0.00543 -0.00116 -0.00035 D3 -0.00074 -0.00016 0.00063 -0.01298 -0.00844 A5 A6 D1 D2 D3 A5 0.00459 A6 -0.00023 0.00326 D1 -0.00007 -0.00072 0.00237 D2 0.00019 0.00003 -0.00115 0.00186 D3 0.00102 -0.00092 0.00064 -0.00031 0.01287 ITU= 0 1 0 Eigenvalues --- 0.00084 0.00103 0.00183 0.00503 0.01005 Eigenvalues --- 0.11282 0.14961 0.26891 0.54490 0.54650 Eigenvalues --- 0.563701000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.29782545D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82267 0.17733 Iteration 1 RMS(Cart)= 0.00152846 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 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 6.97309 -0.00174 0.00000 0.00000 0.00000 6.97309 R2 1.81945 0.00000 -0.00001 0.00001 0.00001 1.81945 R3 1.82767 -0.00088 0.00016 -0.00020 -0.00005 1.82762 R4 1.82049 0.00001 -0.00001 0.00003 0.00002 1.82051 R5 1.82050 0.00001 -0.00001 0.00003 0.00002 1.82051 R6 5.14586 -0.00086 -0.00021 0.00017 -0.00004 5.14582 A1 1.82942 0.00001 0.00001 0.00008 0.00009 1.82951 A2 1.83844 0.00000 0.00002 -0.00002 0.00001 1.83845 A3 1.99640 0.00001 -0.00117 0.00093 -0.00024 1.99616 A4 1.99992 -0.00001 -0.00055 -0.00110 -0.00165 1.99827 A5 3.11592 -0.00002 0.00180 0.00102 0.00281 3.11873 A6 3.14197 -0.00001 -0.00022 -0.00039 -0.00061 3.14135 D1 2.07535 0.00000 0.00035 0.00100 0.00135 2.07670 D2 -2.07690 0.00000 -0.00140 0.00062 -0.00078 -2.07768 D3 2.20965 0.00000 -0.00187 0.00044 -0.00142 2.20823 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002922 0.001800 NO RMS Displacement 0.001529 0.001200 NO Predicted change in Energy=-1.645760D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.063858 -0.109951 -0.529961 2 8 0 0.058095 0.094362 3.152360 3 1 0 0.945935 0.067566 3.525338 4 1 0 -0.351098 0.882912 3.524969 5 1 0 -0.567789 -0.912582 -0.699803 6 1 0 -0.023327 -0.042569 0.433971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.690000 0.000000 3 H 4.182899 0.963374 0.000000 4 H 4.184584 0.963374 1.532019 0.000000 5 H 0.962813 4.030486 4.593894 4.595591 0.000000 6 H 0.967134 2.723052 3.241627 3.243180 1.529315 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 219.1809746 4.0314566 4.0295381 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.6180180175 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= 78 RedAO= T EigKep= 2.06D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000219 0.000261 0.000950 Rot= 1.000000 -0.000070 0.000013 -0.000035 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923987067 A.U. after 6 cycles NFock= 6 Conv=0.53D-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 0.000086687 0.000140033 0.002588771 2 8 -0.000084036 -0.000147215 -0.002605283 3 1 -0.000000298 0.000001365 0.000003981 4 1 0.000000158 0.000000128 -0.000001664 5 1 0.000000439 0.000002167 0.000000634 6 1 -0.000002951 0.000003521 0.000013562 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605283 RMS 0.000867478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001734584 RMS 0.000548505 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.26D-08 DEPred=-1.65D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 3.94D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08965 R2 -0.01737 0.55115 R3 0.12433 -0.00877 0.26025 R4 -0.00501 -0.00417 -0.00826 0.55131 R5 -0.00563 -0.00616 -0.00836 0.00623 0.55386 R6 -0.05905 0.00224 -0.10432 -0.00151 -0.00134 A1 0.01578 0.02044 0.02002 0.00336 0.00383 A2 -0.00843 -0.00371 -0.00261 0.00302 0.00321 A3 0.00078 -0.00228 0.00059 -0.00098 -0.00186 A4 -0.00088 -0.00059 -0.00271 -0.00062 0.00042 A5 -0.00224 0.00006 -0.00431 0.00126 0.00139 A6 -0.00015 -0.00005 -0.00046 0.00067 0.00050 D1 -0.00008 0.00037 -0.00026 -0.00399 -0.00451 D2 0.00057 -0.00105 0.00124 0.00355 0.00443 D3 -0.00002 0.00193 0.00102 -0.00196 -0.00270 R6 A1 A2 A3 A4 R6 0.07700 A1 -0.00530 0.15486 A2 0.00256 -0.00031 0.15023 A3 -0.00041 -0.00338 -0.00608 0.02167 A4 0.00123 -0.00251 -0.00645 0.00859 0.01023 A5 0.00280 -0.00196 0.00084 -0.00016 0.00089 A6 0.00019 0.00019 -0.00019 -0.00095 0.00168 D1 0.00045 -0.00329 -0.00519 0.00118 0.00021 D2 -0.00083 0.00374 0.00563 -0.00112 -0.00039 D3 -0.00037 -0.00041 0.00072 -0.01346 -0.00783 A5 A6 D1 D2 D3 A5 0.00441 A6 0.00017 0.00279 D1 -0.00058 -0.00043 0.00220 D2 0.00049 -0.00002 -0.00111 0.00181 D3 0.00072 -0.00058 0.00046 -0.00033 0.01262 ITU= 0 0 1 0 Eigenvalues --- 0.00083 0.00107 0.00182 0.00445 0.00700 Eigenvalues --- 0.11292 0.15136 0.27565 0.54605 0.54821 Eigenvalues --- 0.563691000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.71524012D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.55448 -0.37861 -0.17587 Iteration 1 RMS(Cart)= 0.00058518 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000223 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.97309 -0.00173 0.00000 0.00000 -0.00000 6.97309 R2 1.81945 -0.00000 0.00001 -0.00001 -0.00000 1.81945 R3 1.82762 -0.00086 -0.00018 0.00019 0.00002 1.82764 R4 1.82051 0.00000 0.00002 -0.00002 0.00001 1.82052 R5 1.82051 -0.00000 0.00002 -0.00002 0.00000 1.82052 R6 5.14582 -0.00087 0.00018 -0.00019 -0.00001 5.14582 A1 1.82951 -0.00000 0.00004 -0.00005 -0.00001 1.82950 A2 1.83845 -0.00000 -0.00002 0.00000 -0.00002 1.83843 A3 1.99616 0.00000 0.00103 0.00008 0.00110 1.99727 A4 1.99827 -0.00000 -0.00037 -0.00021 -0.00058 1.99769 A5 3.11873 -0.00003 -0.00022 -0.00011 -0.00033 3.11840 A6 3.14135 -0.00000 -0.00012 0.00029 0.00017 3.14152 D1 2.07670 0.00000 0.00040 0.00005 0.00045 2.07715 D2 -2.07768 0.00000 0.00096 -0.00003 0.00093 -2.07676 D3 2.20823 0.00000 0.00106 -0.00004 0.00102 2.20924 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001482 0.001800 YES RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-7.528733D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.69 -DE/DX = -0.0017 ! ! R2 R(1,5) 0.9628 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9671 -DE/DX = -0.0009 ! ! R4 R(2,3) 0.9634 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9634 -DE/DX = 0.0 ! ! R6 R(2,6) 2.7231 -DE/DX = -0.0009 ! ! A1 A(5,1,6) 104.8229 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3354 -DE/DX = 0.0 ! ! A3 A(3,2,6) 114.3717 -DE/DX = 0.0 ! ! A4 A(4,2,6) 114.4924 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 178.6902 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 179.9864 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 118.9864 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -119.0425 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 126.522 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01066357 RMS(Int)= 0.00845018 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00845018 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00845018 Iteration 1 RMS(Cart)= 0.00355394 RMS(Int)= 0.00281631 Iteration 2 RMS(Cart)= 0.00118439 RMS(Int)= 0.00311351 Iteration 3 RMS(Cart)= 0.00039472 RMS(Int)= 0.00332632 Iteration 4 RMS(Cart)= 0.00013154 RMS(Int)= 0.00340706 Iteration 5 RMS(Cart)= 0.00004384 RMS(Int)= 0.00343496 Iteration 6 RMS(Cart)= 0.00001461 RMS(Int)= 0.00344436 Iteration 7 RMS(Cart)= 0.00000487 RMS(Int)= 0.00344750 Iteration 8 RMS(Cart)= 0.00000162 RMS(Int)= 0.00344855 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00344890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.065828 -0.113031 -0.547273 2 8 0 0.059910 0.096583 3.164688 3 1 0 0.947642 0.070428 3.537972 4 1 0 -0.349618 0.885438 3.536293 5 1 0 -0.570059 -0.915633 -0.716353 6 1 0 -0.024089 -0.044046 0.431548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.719999 0.000000 3 H 4.213075 0.963377 0.000000 4 H 4.213429 0.963377 1.532034 0.000000 5 H 0.962812 4.060039 4.623312 4.623575 0.000000 6 H 0.982136 2.738043 3.256874 3.257200 1.541241 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 219.2022691 3.9688136 3.9669457 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.4412115728 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= 78 RedAO= T EigKep= 2.11D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001470 -0.002296 -0.003305 Rot= 1.000000 0.000330 -0.000260 -0.000060 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923636425 A.U. after 8 cycles NFock= 8 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 0.001032855 0.001685293 0.016193902 2 8 -0.000084268 -0.000141909 -0.002612303 3 1 -0.000005284 0.000002350 0.000005644 4 1 0.000004131 -0.000003782 0.000004751 5 1 -0.000116290 -0.000183694 0.000403188 6 1 -0.000831144 -0.001358258 -0.013995181 ------------------------------------------------------------------- Cartesian Forces: Max 0.016193902 RMS 0.005118656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010256829 RMS 0.003284448 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 0.08965 R2 -0.01737 0.55115 R3 0.12433 -0.00877 0.26025 R4 -0.00501 -0.00417 -0.00826 0.55131 R5 -0.00563 -0.00616 -0.00836 0.00623 0.55386 R6 -0.05905 0.00224 -0.10432 -0.00151 -0.00134 A1 0.01578 0.02044 0.02002 0.00336 0.00383 A2 -0.00843 -0.00371 -0.00261 0.00302 0.00321 A3 0.00078 -0.00228 0.00059 -0.00098 -0.00186 A4 -0.00088 -0.00059 -0.00271 -0.00062 0.00042 A5 -0.00224 0.00006 -0.00431 0.00126 0.00139 A6 -0.00015 -0.00005 -0.00046 0.00067 0.00050 D1 -0.00008 0.00037 -0.00026 -0.00399 -0.00451 D2 0.00057 -0.00105 0.00124 0.00355 0.00443 D3 -0.00002 0.00193 0.00102 -0.00196 -0.00270 R6 A1 A2 A3 A4 R6 0.07700 A1 -0.00530 0.15486 A2 0.00256 -0.00031 0.15023 A3 -0.00041 -0.00338 -0.00608 0.02167 A4 0.00123 -0.00251 -0.00645 0.00859 0.01023 A5 0.00280 -0.00196 0.00084 -0.00016 0.00089 A6 0.00019 0.00019 -0.00019 -0.00095 0.00168 D1 0.00045 -0.00329 -0.00519 0.00118 0.00021 D2 -0.00083 0.00374 0.00563 -0.00112 -0.00039 D3 -0.00037 -0.00041 0.00072 -0.01346 -0.00783 A5 A6 D1 D2 D3 A5 0.00441 A6 0.00017 0.00279 D1 -0.00058 -0.00043 0.00220 D2 0.00049 -0.00002 -0.00111 0.00181 D3 0.00072 -0.00058 0.00046 -0.00033 0.01262 ITU= 0 Eigenvalues --- 0.00083 0.00107 0.00182 0.00445 0.00700 Eigenvalues --- 0.11293 0.15136 0.27565 0.54605 0.54821 Eigenvalues --- 0.563691000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.66004684D-04 EMin= 8.25320965D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01422275 RMS(Int)= 0.00014220 Iteration 2 RMS(Cart)= 0.00012759 RMS(Int)= 0.00001965 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001965 Iteration 1 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000589 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000652 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.02978 -0.00643 0.00000 0.00000 -0.00000 7.02978 R2 1.81945 0.00014 0.00000 -0.00019 -0.00019 1.81926 R3 1.85597 -0.01026 0.00000 -0.02595 -0.02589 1.83008 R4 1.82052 -0.00000 0.00000 -0.00027 -0.00027 1.82024 R5 1.82052 -0.00000 0.00000 -0.00024 -0.00024 1.82028 R6 5.17415 0.00382 0.00000 0.02631 0.02637 5.20052 A1 1.82950 -0.00079 0.00000 -0.00094 -0.00094 1.82856 A2 1.83847 0.00000 0.00000 -0.00041 -0.00043 1.83804 A3 1.99726 0.00000 0.00000 0.01899 0.01899 2.01625 A4 1.99770 0.00001 0.00000 -0.00457 -0.00458 1.99313 A5 3.11926 0.00013 0.00000 -0.01216 -0.01216 3.10711 A6 3.14153 -0.00000 0.00000 0.00857 0.00857 3.15010 D1 2.07720 0.00002 0.00000 0.00759 0.00757 2.08477 D2 -2.07680 -0.00001 0.00000 0.02141 0.02143 -2.05537 D3 2.20928 0.00002 0.00000 0.02112 0.02111 2.23039 Item Value Threshold Converged? Maximum Force 0.007043 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.030596 0.001800 NO RMS Displacement 0.014215 0.001200 NO Predicted change in Energy=-1.834461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.067233 -0.114050 -0.548926 2 8 0 0.066587 0.096302 3.162710 3 1 0 0.946804 0.072606 3.553187 4 1 0 -0.354396 0.880144 3.531783 5 1 0 -0.577891 -0.914659 -0.707236 6 1 0 -0.015912 -0.040604 0.415358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.719999 0.000000 3 H 4.229709 0.963232 0.000000 4 H 4.209877 0.963249 1.531567 0.000000 5 H 0.962709 4.051404 4.631478 4.608747 0.000000 6 H 0.968437 2.751998 3.284145 3.267178 1.529709 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 219.7881091 3.9674231 3.9653920 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.4961918444 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= 78 RedAO= T EigKep= 2.08D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000781 -0.000917 -0.002405 Rot= 0.999999 0.000012 -0.000810 -0.000919 Ang= 0.14 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.923838488 A.U. after 9 cycles NFock= 9 Conv=0.20D-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 0.000215614 0.000364409 0.003965245 2 8 -0.000165275 -0.000181359 -0.002589538 3 1 0.000137944 -0.000042214 0.000003924 4 1 -0.000079540 0.000092880 0.000049270 5 1 -0.000071527 -0.000128267 -0.000058854 6 1 -0.000037216 -0.000105448 -0.001370048 ------------------------------------------------------------------- Cartesian Forces: Max 0.003965245 RMS 0.001169547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002152282 RMS 0.000728656 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= -2.02D-04 DEPred=-1.83D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-02 DXNew= 4.7036D-01 1.6244D-01 Trust test= 1.10D+00 RLast= 5.41D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08350 R2 -0.01537 0.55109 R3 0.11213 -0.00480 0.23604 R4 -0.00335 -0.00417 -0.00498 0.55136 R5 -0.00397 -0.00615 -0.00507 0.00628 0.55392 R6 -0.05281 0.00026 -0.09193 -0.00314 -0.00297 A1 0.01653 0.02078 0.02151 0.00369 0.00416 A2 -0.00693 -0.00374 0.00036 0.00304 0.00323 A3 0.00061 -0.00230 0.00025 -0.00100 -0.00188 A4 0.00010 -0.00061 -0.00076 -0.00061 0.00042 A5 -0.00182 -0.00000 -0.00348 0.00122 0.00134 A6 -0.00001 -0.00005 -0.00018 0.00067 0.00050 D1 0.00005 0.00035 -0.00000 -0.00401 -0.00453 D2 0.00011 -0.00102 0.00033 0.00356 0.00444 D3 -0.00047 0.00193 0.00013 -0.00197 -0.00271 R6 A1 A2 A3 A4 R6 0.07066 A1 -0.00601 0.15534 A2 0.00109 -0.00004 0.15022 A3 -0.00024 -0.00344 -0.00610 0.02168 A4 0.00026 -0.00234 -0.00646 0.00858 0.01022 A5 0.00238 -0.00194 0.00080 -0.00016 0.00086 A6 0.00005 0.00022 -0.00018 -0.00095 0.00168 D1 0.00032 -0.00329 -0.00520 0.00118 0.00020 D2 -0.00038 0.00367 0.00565 -0.00112 -0.00038 D3 0.00007 -0.00050 0.00071 -0.01345 -0.00783 A5 A6 D1 D2 D3 A5 0.00439 A6 0.00017 0.00280 D1 -0.00058 -0.00043 0.00220 D2 0.00050 -0.00002 -0.00110 0.00180 D3 0.00073 -0.00058 0.00047 -0.00033 0.01262 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.00106 0.00182 0.00445 0.00704 Eigenvalues --- 0.11309 0.15049 0.24956 0.54603 0.54799 Eigenvalues --- 0.563721000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.20848349D-06 EMin= 8.28133795D-04 Quartic linear search produced a step of 0.09715. Iteration 1 RMS(Cart)= 0.01247620 RMS(Int)= 0.00016290 Iteration 2 RMS(Cart)= 0.00013477 RMS(Int)= 0.00003398 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003398 Iteration 1 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000934 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00001033 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00001103 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00001130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.02978 -0.00215 -0.00000 0.00000 0.00000 7.02978 R2 1.81926 0.00015 -0.00002 0.00020 0.00018 1.81944 R3 1.83008 -0.00176 -0.00252 -0.00031 -0.00273 1.82735 R4 1.82024 0.00013 -0.00003 0.00021 0.00018 1.82043 R5 1.82028 0.00013 -0.00002 0.00016 0.00014 1.82042 R6 5.20052 -0.00039 0.00256 -0.00045 0.00220 5.20272 A1 1.82856 0.00006 -0.00009 0.00108 0.00099 1.82955 A2 1.83804 0.00005 -0.00004 0.00039 0.00030 1.83834 A3 2.01625 -0.00006 0.00184 -0.01986 -0.01803 1.99822 A4 1.99313 0.00003 -0.00044 0.00312 0.00266 1.99578 A5 3.10711 0.00001 -0.00118 0.01507 0.01390 3.12101 A6 3.15010 0.00001 0.00083 -0.01343 -0.01260 3.13750 D1 2.08477 -0.00003 0.00074 -0.01017 -0.00947 2.07530 D2 -2.05537 0.00001 0.00208 -0.02685 -0.02473 -2.08010 D3 2.23039 -0.00001 0.00205 -0.02330 -0.02127 2.20912 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.023055 0.001800 NO RMS Displacement 0.012496 0.001200 NO Predicted change in Energy=-2.283885D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.065793 -0.112476 -0.544357 2 8 0 0.060040 0.096397 3.167641 3 1 0 0.947691 0.070121 3.540986 4 1 0 -0.348693 0.886232 3.537900 5 1 0 -0.568456 -0.915774 -0.714767 6 1 0 -0.026831 -0.044763 0.419473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.720000 0.000000 3 H 4.213137 0.963328 0.000000 4 H 4.212158 0.963324 1.531881 0.000000 5 H 0.962806 4.061108 4.624081 4.623927 0.000000 6 H 0.966991 2.753162 3.272115 3.270311 1.529222 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 219.1949820 3.9679483 3.9660917 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.5020298972 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= 78 RedAO= T EigKep= 2.07D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000804 0.001542 0.006290 Rot= 0.999999 -0.000085 0.000794 0.000848 Ang= -0.13 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.923840978 A.U. after 8 cycles NFock= 8 Conv=0.81D-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 0.000071656 0.000143488 0.002521324 2 8 -0.000110695 -0.000169089 -0.002575382 3 1 0.000034410 -0.000003435 0.000013098 4 1 -0.000017607 0.000031176 0.000025488 5 1 -0.000007266 -0.000013187 -0.000008865 6 1 0.000029502 0.000011047 0.000024338 ------------------------------------------------------------------- Cartesian Forces: Max 0.002575382 RMS 0.000851842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001686601 RMS 0.000533643 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.49D-06 DEPred=-2.28D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-02 DXNew= 4.7036D-01 1.2907D-01 Trust test= 1.09D+00 RLast= 4.30D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.09050 R2 -0.01552 0.55060 R3 0.12566 -0.00494 0.26218 R4 -0.00148 -0.00508 -0.00110 0.55029 R5 -0.00158 -0.00720 -0.00016 0.00512 0.55267 R6 -0.05977 0.00040 -0.10540 -0.00502 -0.00537 A1 0.01714 0.02043 0.02278 0.00327 0.00370 A2 -0.00803 -0.00362 -0.00179 0.00293 0.00307 A3 0.00034 -0.00201 -0.00035 -0.00058 -0.00141 A4 0.00141 -0.00106 0.00190 -0.00104 -0.00002 A5 -0.00262 0.00001 -0.00503 0.00100 0.00107 A6 0.00025 -0.00013 0.00036 0.00059 0.00042 D1 -0.00052 0.00060 -0.00117 -0.00372 -0.00422 D2 -0.00029 -0.00093 -0.00048 0.00360 0.00448 D3 -0.00130 0.00224 -0.00156 -0.00168 -0.00241 R6 A1 A2 A3 A4 R6 0.07759 A1 -0.00662 0.15516 A2 0.00218 -0.00008 0.15036 A3 0.00003 -0.00327 -0.00611 0.02153 A4 -0.00105 -0.00251 -0.00657 0.00877 0.01008 A5 0.00318 -0.00202 0.00092 -0.00012 0.00071 A6 -0.00021 0.00019 -0.00021 -0.00091 0.00166 D1 0.00089 -0.00317 -0.00517 0.00107 0.00031 D2 0.00003 0.00369 0.00569 -0.00115 -0.00038 D3 0.00090 -0.00038 0.00078 -0.01358 -0.00773 A5 A6 D1 D2 D3 A5 0.00448 A6 0.00014 0.00279 D1 -0.00052 -0.00041 0.00212 D2 0.00055 -0.00002 -0.00111 0.00181 D3 0.00082 -0.00056 0.00039 -0.00033 0.01255 ITU= 1 1 0 Eigenvalues --- 0.00074 0.00108 0.00180 0.00448 0.00667 Eigenvalues --- 0.11301 0.15098 0.27899 0.54518 0.54638 Eigenvalues --- 0.563381000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.23689419D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70363 0.29637 Iteration 1 RMS(Cart)= 0.00550967 RMS(Int)= 0.00003252 Iteration 2 RMS(Cart)= 0.00002893 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000739 Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.02978 -0.00169 -0.00000 0.00000 0.00000 7.02978 R2 1.81944 0.00002 -0.00005 0.00009 0.00004 1.81948 R3 1.82735 -0.00083 0.00081 -0.00080 0.00002 1.82737 R4 1.82043 0.00004 -0.00005 0.00011 0.00006 1.82048 R5 1.82042 0.00004 -0.00004 0.00011 0.00007 1.82048 R6 5.20272 -0.00086 -0.00065 0.00095 0.00030 5.20303 A1 1.82955 0.00001 -0.00029 0.00021 -0.00009 1.82946 A2 1.83834 -0.00000 -0.00009 0.00015 0.00005 1.83839 A3 1.99822 -0.00001 0.00534 -0.00168 0.00365 2.00188 A4 1.99578 0.00002 -0.00079 0.00625 0.00546 2.00124 A5 3.12101 -0.00005 -0.00412 -0.00544 -0.00956 3.11145 A6 3.13750 0.00001 0.00373 0.00076 0.00449 3.14199 D1 2.07530 -0.00001 0.00281 -0.00602 -0.00322 2.07208 D2 -2.08010 0.00001 0.00733 -0.00093 0.00641 -2.07369 D3 2.20912 0.00000 0.00630 0.00219 0.00849 2.21761 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.009387 0.001800 NO RMS Displacement 0.005506 0.001200 NO Predicted change in Energy=-1.535411D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.066692 -0.113569 -0.547056 2 8 0 0.061052 0.098153 3.164717 3 1 0 0.946680 0.068923 3.542698 4 1 0 -0.350332 0.884186 3.540183 5 1 0 -0.570849 -0.917545 -0.709800 6 1 0 -0.021901 -0.040409 0.416134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.720000 0.000000 3 H 4.217381 0.963359 0.000000 4 H 4.216810 0.963359 1.531959 0.000000 5 H 0.962827 4.054975 4.621661 4.621387 0.000000 6 H 0.967002 2.753323 3.274981 3.274511 1.529196 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 219.4837989 3.9675821 3.9656298 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.5007136396 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= 78 RedAO= T EigKep= 2.08D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000843 -0.000897 -0.003726 Rot= 1.000000 0.000254 -0.000175 -0.000019 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923841145 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 0.000087657 0.000143482 0.002524310 2 8 -0.000087243 -0.000144593 -0.002535372 3 1 0.000001531 0.000000576 0.000000748 4 1 -0.000000457 0.000001186 0.000001633 5 1 0.000002063 0.000004082 0.000000241 6 1 -0.000003550 -0.000004733 0.000008440 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535372 RMS 0.000845155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001689862 RMS 0.000534342 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.67D-07 DEPred=-1.54D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.67D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08809 R2 -0.01655 0.55152 R3 0.12110 -0.00695 0.25352 R4 -0.00277 -0.00463 -0.00374 0.54980 R5 -0.00308 -0.00673 -0.00322 0.00455 0.55201 R6 -0.05743 0.00141 -0.10094 -0.00366 -0.00379 A1 0.01634 0.02070 0.02122 0.00295 0.00329 A2 -0.00775 -0.00351 -0.00125 0.00288 0.00298 A3 0.00089 -0.00231 0.00070 -0.00076 -0.00160 A4 0.00105 -0.00121 0.00109 -0.00168 -0.00073 A5 -0.00241 -0.00012 -0.00453 0.00123 0.00132 A6 0.00012 -0.00002 0.00003 0.00044 0.00025 D1 0.00009 0.00032 0.00001 -0.00401 -0.00454 D2 -0.00046 -0.00059 -0.00077 0.00400 0.00491 D3 -0.00098 0.00237 -0.00094 -0.00149 -0.00220 R6 A1 A2 A3 A4 R6 0.07530 A1 -0.00579 0.15520 A2 0.00193 0.00011 0.15047 A3 -0.00050 -0.00334 -0.00616 0.02161 A4 -0.00061 -0.00287 -0.00666 0.00880 0.00966 A5 0.00292 -0.00184 0.00104 -0.00003 0.00098 A6 -0.00004 0.00012 -0.00024 -0.00098 0.00147 D1 0.00031 -0.00320 -0.00518 0.00114 0.00025 D2 0.00017 0.00388 0.00573 -0.00126 -0.00026 D3 0.00059 -0.00021 0.00080 -0.01365 -0.00766 A5 A6 D1 D2 D3 A5 0.00432 A6 0.00024 0.00273 D1 -0.00034 -0.00051 0.00219 D2 0.00040 0.00009 -0.00120 0.00187 D3 0.00081 -0.00054 0.00034 -0.00033 0.01251 ITU= 0 1 1 0 Eigenvalues --- 0.00068 0.00107 0.00179 0.00436 0.00649 Eigenvalues --- 0.11321 0.15131 0.26885 0.54576 0.54661 Eigenvalues --- 0.562351000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.17790502D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77848 0.21521 0.00631 Iteration 1 RMS(Cart)= 0.00147064 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.02978 -0.00169 -0.00000 0.00000 0.00000 7.02978 R2 1.81948 -0.00000 -0.00001 0.00000 -0.00001 1.81947 R3 1.82737 -0.00084 0.00001 0.00000 0.00001 1.82738 R4 1.82048 0.00000 -0.00001 0.00002 0.00000 1.82049 R5 1.82048 0.00000 -0.00002 0.00002 0.00000 1.82049 R6 5.20303 -0.00085 -0.00008 -0.00004 -0.00012 5.20290 A1 1.82946 0.00000 0.00001 0.00003 0.00005 1.82951 A2 1.83839 -0.00000 -0.00001 0.00000 -0.00001 1.83838 A3 2.00188 -0.00000 -0.00070 -0.00021 -0.00090 2.00097 A4 2.00124 0.00000 -0.00123 0.00072 -0.00050 2.00074 A5 3.11145 -0.00002 0.00203 0.00085 0.00288 3.11433 A6 3.14199 -0.00000 -0.00091 0.00026 -0.00065 3.14134 D1 2.07208 -0.00000 0.00077 0.00009 0.00087 2.07294 D2 -2.07369 0.00000 -0.00126 0.00034 -0.00092 -2.07461 D3 2.21761 -0.00000 -0.00175 0.00023 -0.00152 2.21609 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003023 0.001800 NO RMS Displacement 0.001471 0.001200 NO Predicted change in Energy=-5.598286D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.066379 -0.113360 -0.546436 2 8 0 0.060836 0.097993 3.165376 3 1 0 0.946956 0.069305 3.542244 4 1 0 -0.350002 0.884650 3.540136 5 1 0 -0.570388 -0.916970 -0.711400 6 1 0 -0.023065 -0.041881 0.416954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.720000 0.000000 3 H 4.216340 0.963360 0.000000 4 H 4.216223 0.963360 1.531957 0.000000 5 H 0.962823 4.056844 4.622614 4.622766 0.000000 6 H 0.967009 2.753257 3.274254 3.274082 1.529224 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 219.4726949 3.9675534 3.9656051 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.5006291717 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= 78 RedAO= T EigKep= 2.08D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000340 0.000196 0.000847 Rot= 1.000000 -0.000031 0.000052 0.000039 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923841151 A.U. after 6 cycles NFock= 6 Conv=0.37D-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 0.000085039 0.000141990 0.002531279 2 8 -0.000088622 -0.000146599 -0.002535986 3 1 0.000001062 0.000000973 0.000000664 4 1 0.000000105 0.000001086 0.000001447 5 1 0.000000101 0.000000764 -0.000000290 6 1 0.000002314 0.000001786 0.000002886 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535986 RMS 0.000846409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001692254 RMS 0.000535099 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.28D-09 DEPred=-5.60D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.71D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08665 R2 -0.01641 0.55192 R3 0.11842 -0.00677 0.24847 R4 -0.00345 -0.00413 -0.00490 0.54938 R5 -0.00389 -0.00623 -0.00462 0.00403 0.55138 R6 -0.05601 0.00129 -0.09829 -0.00294 -0.00294 A1 0.01607 0.02123 0.02078 0.00286 0.00312 A2 -0.00749 -0.00341 -0.00079 0.00321 0.00333 A3 0.00102 -0.00255 0.00092 -0.00076 -0.00157 A4 0.00064 -0.00114 0.00039 -0.00207 -0.00118 A5 -0.00267 0.00017 -0.00484 0.00088 0.00090 A6 0.00002 0.00007 -0.00012 0.00035 0.00014 D1 0.00021 0.00021 0.00023 -0.00408 -0.00462 D2 -0.00045 -0.00038 -0.00072 0.00399 0.00489 D3 -0.00082 0.00240 -0.00064 -0.00135 -0.00205 R6 A1 A2 A3 A4 R6 0.07391 A1 -0.00550 0.15542 A2 0.00171 0.00039 0.15057 A3 -0.00064 -0.00343 -0.00629 0.02166 A4 -0.00020 -0.00311 -0.00657 0.00888 0.00944 A5 0.00327 -0.00202 0.00144 0.00002 0.00071 A6 0.00005 0.00010 -0.00022 -0.00097 0.00141 D1 0.00019 -0.00328 -0.00523 0.00118 0.00025 D2 0.00015 0.00398 0.00580 -0.00129 -0.00030 D3 0.00045 -0.00012 0.00084 -0.01368 -0.00760 A5 A6 D1 D2 D3 A5 0.00414 A6 0.00011 0.00272 D1 -0.00041 -0.00052 0.00221 D2 0.00022 0.00009 -0.00123 0.00187 D3 0.00093 -0.00053 0.00032 -0.00034 0.01251 ITU= 0 0 1 1 0 Eigenvalues --- 0.00069 0.00102 0.00178 0.00435 0.00609 Eigenvalues --- 0.11332 0.15154 0.26299 0.54594 0.54697 Eigenvalues --- 0.561221000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.50798313D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87144 0.15027 -0.03701 0.01530 Iteration 1 RMS(Cart)= 0.00051359 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000048 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 7.02978 -0.00169 -0.00000 0.00000 -0.00000 7.02978 R2 1.81947 -0.00000 -0.00000 0.00000 -0.00000 1.81947 R3 1.82738 -0.00084 0.00004 -0.00004 0.00001 1.82739 R4 1.82049 0.00000 -0.00000 0.00000 0.00000 1.82049 R5 1.82049 0.00000 -0.00000 0.00000 0.00000 1.82049 R6 5.20290 -0.00085 -0.00001 0.00004 0.00003 5.20293 A1 1.82951 0.00000 -0.00002 0.00001 -0.00001 1.82949 A2 1.83838 -0.00000 -0.00000 -0.00000 -0.00001 1.83837 A3 2.00097 0.00000 0.00047 -0.00022 0.00025 2.00123 A4 2.00074 0.00000 0.00014 0.00018 0.00032 2.00106 A5 3.11433 -0.00003 -0.00079 -0.00012 -0.00092 3.11341 A6 3.14134 0.00000 0.00037 -0.00004 0.00034 3.14168 D1 2.07294 -0.00000 -0.00004 0.00023 0.00019 2.07314 D2 -2.07461 0.00000 0.00064 0.00022 0.00086 -2.07375 D3 2.21609 -0.00000 0.00071 -0.00016 0.00055 2.21664 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000960 0.001800 YES RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-2.717504D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.72 -DE/DX = -0.0017 ! ! R2 R(1,5) 0.9628 -DE/DX = 0.0 ! ! R3 R(1,6) 0.967 -DE/DX = -0.0008 ! ! R4 R(2,3) 0.9634 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9634 -DE/DX = 0.0 ! ! R6 R(2,6) 2.7533 -DE/DX = -0.0008 ! ! A1 A(5,1,6) 104.823 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3316 -DE/DX = 0.0 ! ! A3 A(3,2,6) 114.6473 -DE/DX = 0.0 ! ! A4 A(4,2,6) 114.634 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 178.438 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 179.9855 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 118.771 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -118.8666 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 126.9726 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01068957 RMS(Int)= 0.00844971 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00844971 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00844971 Iteration 1 RMS(Cart)= 0.00356198 RMS(Int)= 0.00281579 Iteration 2 RMS(Cart)= 0.00118693 RMS(Int)= 0.00311293 Iteration 3 RMS(Cart)= 0.00039552 RMS(Int)= 0.00332567 Iteration 4 RMS(Cart)= 0.00013180 RMS(Int)= 0.00340637 Iteration 5 RMS(Cart)= 0.00004392 RMS(Int)= 0.00343425 Iteration 6 RMS(Cart)= 0.00001464 RMS(Int)= 0.00344365 Iteration 7 RMS(Cart)= 0.00000488 RMS(Int)= 0.00344679 Iteration 8 RMS(Cart)= 0.00000163 RMS(Int)= 0.00344784 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00344819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.068268 -0.116561 -0.563806 2 8 0 0.062369 0.100402 3.177632 3 1 0 0.948612 0.072035 3.554239 4 1 0 -0.348503 0.887171 3.552121 5 1 0 -0.572653 -0.920146 -0.727740 6 1 0 -0.023599 -0.043163 0.414429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.749999 0.000000 3 H 4.245928 0.963361 0.000000 4 H 4.245805 0.963361 1.531979 0.000000 5 H 0.962823 4.086160 4.651238 4.651220 0.000000 6 H 0.982001 2.768265 3.288901 3.288798 1.541139 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 219.4894960 3.9064004 3.9045048 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.3256103252 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= 78 RedAO= T EigKep= 2.13D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001368 -0.002386 -0.003392 Rot= 1.000000 0.000355 -0.000216 0.000009 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923494259 A.U. after 8 cycles NFock= 8 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 0.001074573 0.001748252 0.016128053 2 8 -0.000086670 -0.000144446 -0.002542855 3 1 -0.000003452 0.000003329 0.000006392 4 1 0.000004189 -0.000001800 0.000006720 5 1 -0.000115440 -0.000182470 0.000403798 6 1 -0.000873200 -0.001422864 -0.014002109 ------------------------------------------------------------------- Cartesian Forces: Max 0.016128053 RMS 0.005109227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010244317 RMS 0.003278472 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 0.08665 R2 -0.01641 0.55192 R3 0.11842 -0.00677 0.24847 R4 -0.00345 -0.00413 -0.00490 0.54938 R5 -0.00389 -0.00623 -0.00462 0.00403 0.55138 R6 -0.05601 0.00129 -0.09829 -0.00294 -0.00294 A1 0.01607 0.02123 0.02078 0.00286 0.00312 A2 -0.00749 -0.00341 -0.00079 0.00321 0.00333 A3 0.00102 -0.00255 0.00092 -0.00076 -0.00157 A4 0.00064 -0.00114 0.00039 -0.00207 -0.00118 A5 -0.00267 0.00017 -0.00484 0.00088 0.00090 A6 0.00002 0.00007 -0.00012 0.00035 0.00014 D1 0.00021 0.00021 0.00023 -0.00408 -0.00462 D2 -0.00045 -0.00038 -0.00072 0.00399 0.00489 D3 -0.00082 0.00240 -0.00064 -0.00135 -0.00205 R6 A1 A2 A3 A4 R6 0.07391 A1 -0.00550 0.15542 A2 0.00171 0.00039 0.15057 A3 -0.00064 -0.00343 -0.00629 0.02166 A4 -0.00020 -0.00311 -0.00657 0.00888 0.00944 A5 0.00327 -0.00202 0.00144 0.00002 0.00071 A6 0.00005 0.00010 -0.00022 -0.00097 0.00141 D1 0.00019 -0.00328 -0.00523 0.00118 0.00025 D2 0.00015 0.00398 0.00580 -0.00129 -0.00030 D3 0.00045 -0.00012 0.00084 -0.01368 -0.00760 A5 A6 D1 D2 D3 A5 0.00414 A6 0.00011 0.00272 D1 -0.00041 -0.00052 0.00221 D2 0.00022 0.00009 -0.00123 0.00187 D3 0.00093 -0.00053 0.00032 -0.00034 0.01251 ITU= 0 Eigenvalues --- 0.00069 0.00102 0.00178 0.00435 0.00609 Eigenvalues --- 0.11333 0.15154 0.26300 0.54594 0.54697 Eigenvalues --- 0.561221000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.82865294D-04 EMin= 6.85875237D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00906189 RMS(Int)= 0.00005367 Iteration 2 RMS(Cart)= 0.00005272 RMS(Int)= 0.00000746 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000746 Iteration 1 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.08647 -0.00639 0.00000 0.00000 0.00000 7.08647 R2 1.81947 0.00014 0.00000 -0.00012 -0.00012 1.81935 R3 1.85571 -0.01024 0.00000 -0.02714 -0.02712 1.82860 R4 1.82049 -0.00000 0.00000 -0.00009 -0.00009 1.82040 R5 1.82049 -0.00000 0.00000 -0.00007 -0.00007 1.82042 R6 5.23126 0.00385 0.00000 0.02745 0.02747 5.25874 A1 1.82949 -0.00079 0.00000 -0.00054 -0.00054 1.82895 A2 1.83842 0.00001 0.00000 -0.00058 -0.00057 1.83785 A3 2.00122 0.00000 0.00000 0.00144 0.00144 2.00266 A4 2.00108 0.00001 0.00000 0.00149 0.00149 2.00258 A5 3.11446 0.00015 0.00000 -0.00845 -0.00845 3.10602 A6 3.14167 -0.00000 0.00000 -0.00274 -0.00274 3.13894 D1 2.07319 0.00002 0.00000 -0.01149 -0.01149 2.06171 D2 -2.07381 -0.00002 0.00000 -0.00812 -0.00812 -2.08193 D3 2.21668 0.00002 0.00000 0.00245 0.00246 2.21913 Item Value Threshold Converged? Maximum Force 0.007053 0.000450 NO RMS Force 0.002673 0.000300 NO Maximum Displacement 0.026863 0.001800 NO RMS Displacement 0.009061 0.001200 NO Predicted change in Energy=-1.917340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.070220 -0.116081 -0.563143 2 8 0 0.061819 0.101116 3.178232 3 1 0 0.947177 0.068750 3.556476 4 1 0 -0.347135 0.887582 3.555353 5 1 0 -0.569905 -0.923877 -0.720258 6 1 0 -0.023777 -0.037752 0.400214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.750000 0.000000 3 H 4.247414 0.963314 0.000000 4 H 4.248062 0.963324 1.531578 0.000000 5 H 0.962760 4.080185 4.645137 4.648856 0.000000 6 H 0.967651 2.782804 3.303950 3.303893 1.529356 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 219.4531481 3.9058670 3.9039516 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.3843337423 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= 78 RedAO= T EigKep= 2.09D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002478 0.000770 0.000834 Rot= 1.000000 0.000004 -0.000156 -0.000194 Ang= 0.03 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.923698518 A.U. after 9 cycles NFock= 9 Conv=0.17D-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 0.000165847 0.000271741 0.003249471 2 8 -0.000082686 -0.000123812 -0.002472324 3 1 0.000053088 -0.000036270 0.000004756 4 1 -0.000054720 0.000022747 0.000001034 5 1 -0.000051488 -0.000077141 -0.000038883 6 1 -0.000030041 -0.000057266 -0.000744053 ------------------------------------------------------------------- Cartesian Forces: Max 0.003249471 RMS 0.000982359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001896595 RMS 0.000616114 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= -2.04D-04 DEPred=-1.92D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 4.7036D-01 1.2650D-01 Trust test= 1.07D+00 RLast= 4.22D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08370 R2 -0.01521 0.55187 R3 0.11247 -0.00436 0.23648 R4 -0.00281 -0.00414 -0.00363 0.54939 R5 -0.00337 -0.00623 -0.00359 0.00404 0.55139 R6 -0.05302 0.00009 -0.09227 -0.00357 -0.00345 A1 0.01659 0.02142 0.02182 0.00298 0.00322 A2 -0.00742 -0.00341 -0.00064 0.00322 0.00334 A3 0.00048 -0.00254 -0.00016 -0.00076 -0.00158 A4 0.00020 -0.00114 -0.00049 -0.00207 -0.00118 A5 -0.00222 0.00011 -0.00395 0.00086 0.00088 A6 0.00006 0.00007 -0.00004 0.00035 0.00014 D1 -0.00027 0.00022 -0.00072 -0.00409 -0.00462 D2 0.00020 -0.00039 0.00057 0.00400 0.00490 D3 -0.00065 0.00239 -0.00031 -0.00135 -0.00205 R6 A1 A2 A3 A4 R6 0.07089 A1 -0.00601 0.15570 A2 0.00164 0.00041 0.15057 A3 -0.00010 -0.00353 -0.00629 0.02166 A4 0.00023 -0.00319 -0.00657 0.00888 0.00944 A5 0.00282 -0.00198 0.00144 0.00005 0.00073 A6 0.00001 0.00011 -0.00022 -0.00097 0.00141 D1 0.00067 -0.00337 -0.00524 0.00118 0.00025 D2 -0.00049 0.00409 0.00580 -0.00129 -0.00030 D3 0.00028 -0.00009 0.00084 -0.01368 -0.00759 A5 A6 D1 D2 D3 A5 0.00411 A6 0.00010 0.00272 D1 -0.00039 -0.00052 0.00222 D2 0.00019 0.00009 -0.00123 0.00187 D3 0.00093 -0.00053 0.00033 -0.00035 0.01251 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.00102 0.00178 0.00435 0.00610 Eigenvalues --- 0.11345 0.15095 0.25036 0.54592 0.54692 Eigenvalues --- 0.561211000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.44778233D-07 EMin= 6.85662527D-04 Quartic linear search produced a step of 0.05243. Iteration 1 RMS(Cart)= 0.00525469 RMS(Int)= 0.00003696 Iteration 2 RMS(Cart)= 0.00003205 RMS(Int)= 0.00000613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000613 Iteration 1 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.08647 -0.00190 0.00000 0.00000 -0.00000 7.08647 R2 1.81935 0.00010 -0.00001 0.00015 0.00015 1.81950 R3 1.82860 -0.00132 -0.00142 -0.00008 -0.00148 1.82712 R4 1.82040 0.00005 -0.00000 0.00009 0.00008 1.82048 R5 1.82042 0.00004 -0.00000 0.00007 0.00006 1.82048 R6 5.25874 -0.00058 0.00144 -0.00029 0.00117 5.25991 A1 1.82895 0.00004 -0.00003 0.00059 0.00056 1.82951 A2 1.83785 0.00005 -0.00003 0.00038 0.00035 1.83820 A3 2.00266 -0.00002 0.00008 0.00174 0.00181 2.00447 A4 2.00258 -0.00001 0.00008 -0.00055 -0.00047 2.00211 A5 3.10602 -0.00000 -0.00044 0.00734 0.00689 3.11291 A6 3.13894 0.00000 -0.00014 0.00467 0.00453 3.14347 D1 2.06171 -0.00002 -0.00060 0.01203 0.01143 2.07314 D2 -2.08193 0.00002 -0.00043 0.01203 0.01160 -2.07033 D3 2.21913 0.00001 0.00013 0.00218 0.00231 2.22144 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.010923 0.001800 NO RMS Displacement 0.005256 0.001200 NO Predicted change in Energy=-6.289732D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.068454 -0.116552 -0.562128 2 8 0 0.063490 0.101041 3.179227 3 1 0 0.948452 0.072296 3.558796 4 1 0 -0.349117 0.886450 3.554655 5 1 0 -0.573619 -0.919965 -0.724574 6 1 0 -0.022793 -0.043532 0.400899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.749999 0.000000 3 H 4.248738 0.963357 0.000000 4 H 4.246490 0.963357 1.531845 0.000000 5 H 0.962837 4.085099 4.652800 4.650305 0.000000 6 H 0.966869 2.783425 3.305911 3.304169 1.529129 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 219.6933429 3.9052168 3.9032705 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.3853023828 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= 78 RedAO= T EigKep= 2.09D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.002432 -0.000589 0.001329 Rot= 1.000000 0.000043 0.000030 0.000083 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923699159 A.U. after 7 cycles NFock= 7 Conv=0.86D-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 0.000077357 0.000126522 0.002458034 2 8 -0.000082371 -0.000133644 -0.002454372 3 1 -0.000002469 -0.000006585 -0.000006995 4 1 -0.000004144 -0.000005052 -0.000002738 5 1 0.000002697 0.000003517 -0.000004567 6 1 0.000008930 0.000015241 0.000010638 ------------------------------------------------------------------- Cartesian Forces: Max 0.002458034 RMS 0.000820336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001643084 RMS 0.000519583 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.41D-07 DEPred=-6.29D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.86D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08868 R2 -0.01692 0.55244 R3 0.12331 -0.00812 0.25988 R4 -0.00424 -0.00365 -0.00667 0.54976 R5 -0.00445 -0.00586 -0.00588 0.00432 0.55160 R6 -0.05815 0.00187 -0.10339 -0.00211 -0.00236 A1 0.01788 0.02089 0.02427 0.00276 0.00303 A2 -0.00345 -0.00495 0.00708 0.00248 0.00272 A3 0.00103 -0.00274 0.00097 -0.00089 -0.00167 A4 0.00217 -0.00187 0.00344 -0.00248 -0.00151 A5 -0.00365 0.00062 -0.00694 0.00121 0.00115 A6 0.00034 -0.00004 0.00050 0.00030 0.00010 D1 0.00244 -0.00080 0.00468 -0.00465 -0.00507 D2 -0.00106 0.00007 -0.00199 0.00428 0.00512 D3 -0.00060 0.00236 -0.00025 -0.00134 -0.00205 R6 A1 A2 A3 A4 R6 0.07616 A1 -0.00726 0.15527 A2 -0.00226 -0.00050 0.14881 A3 -0.00066 -0.00354 -0.00625 0.02169 A4 -0.00172 -0.00341 -0.00687 0.00895 0.00951 A5 0.00427 -0.00210 0.00095 -0.00006 0.00042 A6 -0.00027 0.00005 -0.00034 -0.00097 0.00139 D1 -0.00202 -0.00370 -0.00573 0.00127 0.00032 D2 0.00077 0.00416 0.00580 -0.00135 -0.00042 D3 0.00024 -0.00019 0.00061 -0.01370 -0.00768 A5 A6 D1 D2 D3 A5 0.00443 A6 0.00007 0.00271 D1 -0.00081 -0.00055 0.00226 D2 0.00042 0.00009 -0.00138 0.00199 D3 0.00095 -0.00055 0.00021 -0.00030 0.01249 ITU= 0 1 0 Eigenvalues --- 0.00061 0.00100 0.00179 0.00450 0.00604 Eigenvalues --- 0.11292 0.15024 0.27589 0.54600 0.54812 Eigenvalues --- 0.561171000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.04159562D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78922 0.21078 Iteration 1 RMS(Cart)= 0.00289521 RMS(Int)= 0.00000826 Iteration 2 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.08647 -0.00164 0.00000 0.00000 0.00000 7.08647 R2 1.81950 -0.00000 -0.00003 0.00003 -0.00000 1.81949 R3 1.82712 -0.00081 0.00031 -0.00031 0.00001 1.82713 R4 1.82048 -0.00000 -0.00002 0.00001 -0.00001 1.82047 R5 1.82048 -0.00000 -0.00001 0.00000 -0.00001 1.82047 R6 5.25991 -0.00083 -0.00025 0.00045 0.00021 5.26012 A1 1.82951 0.00001 -0.00012 0.00010 -0.00002 1.82949 A2 1.83820 0.00001 -0.00007 0.00017 0.00009 1.83829 A3 2.00447 -0.00001 -0.00038 0.00094 0.00055 2.00503 A4 2.00211 0.00000 0.00010 0.00262 0.00271 2.00482 A5 3.11291 -0.00005 -0.00145 -0.00377 -0.00522 3.10769 A6 3.14347 -0.00000 -0.00095 -0.00081 -0.00177 3.14170 D1 2.07314 -0.00001 -0.00241 -0.00113 -0.00354 2.06959 D2 -2.07033 0.00001 -0.00245 0.00290 0.00046 -2.06987 D3 2.22144 -0.00000 -0.00049 0.00317 0.00268 2.22412 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006264 0.001800 NO RMS Displacement 0.002895 0.001200 NO Predicted change in Energy=-3.196462D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.068665 -0.117234 -0.563342 2 8 0 0.063367 0.101930 3.177919 3 1 0 0.947835 0.070911 3.558447 4 1 0 -0.349254 0.885917 3.556274 5 1 0 -0.573644 -0.921570 -0.721738 6 1 0 -0.021680 -0.040217 0.399316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.750000 0.000000 3 H 4.249449 0.963352 0.000000 4 H 4.249268 0.963351 1.531888 0.000000 5 H 0.962834 4.081747 4.649720 4.649597 0.000000 6 H 0.966876 2.783536 3.306420 3.306269 1.529120 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 219.7597606 3.9051945 3.9032233 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.3852654064 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= 78 RedAO= T EigKep= 2.10D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000205 -0.000638 -0.001672 Rot= 1.000000 0.000148 0.000002 0.000110 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923699195 A.U. after 6 cycles NFock= 6 Conv=0.85D-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 0.000087522 0.000144980 0.002461773 2 8 -0.000083272 -0.000140005 -0.002459129 3 1 -0.000001966 -0.000001571 -0.000002113 4 1 -0.000001170 -0.000001764 -0.000001216 5 1 0.000000656 0.000001302 -0.000000044 6 1 -0.000001771 -0.000002942 0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002461773 RMS 0.000822019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001645587 RMS 0.000520323 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.58D-08 DEPred=-3.20D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.62D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08783 R2 -0.01731 0.55328 R3 0.12145 -0.00904 0.25580 R4 -0.00461 -0.00304 -0.00741 0.55010 R5 -0.00466 -0.00541 -0.00633 0.00459 0.55181 R6 -0.05711 0.00223 -0.10117 -0.00177 -0.00216 A1 0.01701 0.02142 0.02221 0.00341 0.00345 A2 -0.00396 -0.00549 0.00564 0.00260 0.00271 A3 0.00114 -0.00306 0.00122 -0.00116 -0.00186 A4 0.00202 -0.00234 0.00306 -0.00265 -0.00167 A5 -0.00340 0.00068 -0.00634 0.00098 0.00107 A6 0.00016 -0.00009 0.00016 0.00024 0.00006 D1 0.00234 -0.00161 0.00440 -0.00511 -0.00543 D2 -0.00128 0.00058 -0.00239 0.00459 0.00535 D3 -0.00049 0.00237 -0.00010 -0.00129 -0.00201 R6 A1 A2 A3 A4 R6 0.07496 A1 -0.00646 0.15489 A2 -0.00173 -0.00236 0.14610 A3 -0.00071 -0.00378 -0.00603 0.02181 A4 -0.00156 -0.00420 -0.00760 0.00911 0.00941 A5 0.00413 -0.00170 0.00192 -0.00005 0.00067 A6 -0.00009 0.00005 -0.00028 -0.00100 0.00141 D1 -0.00184 -0.00482 -0.00635 0.00155 0.00034 D2 0.00092 0.00480 0.00600 -0.00158 -0.00051 D3 0.00015 -0.00037 0.00031 -0.01365 -0.00777 A5 A6 D1 D2 D3 A5 0.00424 A6 -0.00004 0.00269 D1 -0.00052 -0.00057 0.00252 D2 0.00018 0.00009 -0.00170 0.00227 D3 0.00115 -0.00054 0.00016 -0.00030 0.01248 ITU= 0 0 1 0 Eigenvalues --- 0.00057 0.00098 0.00169 0.00454 0.00601 Eigenvalues --- 0.11226 0.15025 0.27039 0.54602 0.54970 Eigenvalues --- 0.561111000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.61598870D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.74644 0.24711 0.00645 Iteration 1 RMS(Cart)= 0.00080363 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000041 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 7.08647 -0.00165 -0.00000 0.00000 0.00000 7.08647 R2 1.81949 -0.00000 0.00000 -0.00000 -0.00000 1.81949 R3 1.82713 -0.00082 0.00001 -0.00001 -0.00000 1.82713 R4 1.82047 -0.00000 0.00000 -0.00001 -0.00000 1.82047 R5 1.82047 -0.00000 0.00000 -0.00000 -0.00000 1.82047 R6 5.26012 -0.00082 -0.00006 -0.00001 -0.00007 5.26005 A1 1.82949 0.00000 0.00000 0.00003 0.00003 1.82952 A2 1.83829 0.00000 -0.00002 0.00004 0.00001 1.83830 A3 2.00503 -0.00000 -0.00015 -0.00028 -0.00043 2.00459 A4 2.00482 -0.00000 -0.00068 0.00040 -0.00028 2.00454 A5 3.10769 -0.00003 0.00128 0.00031 0.00159 3.10927 A6 3.14170 0.00000 0.00042 -0.00039 0.00002 3.14173 D1 2.06959 -0.00000 0.00082 -0.00002 0.00080 2.07040 D2 -2.06987 0.00000 -0.00019 0.00007 -0.00012 -2.06999 D3 2.22412 -0.00000 -0.00069 -0.00005 -0.00075 2.22337 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001725 0.001800 YES RMS Displacement 0.000804 0.001200 YES Predicted change in Energy=-1.266414D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.75 -DE/DX = -0.0016 ! ! R2 R(1,5) 0.9628 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9669 -DE/DX = -0.0008 ! ! R4 R(2,3) 0.9634 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9634 -DE/DX = 0.0 ! ! R6 R(2,6) 2.7835 -DE/DX = -0.0008 ! ! A1 A(5,1,6) 104.8223 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3261 -DE/DX = 0.0 ! ! A3 A(3,2,6) 114.8795 -DE/DX = 0.0 ! ! A4 A(4,2,6) 114.8678 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 178.0574 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 180.0062 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 118.579 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -118.5946 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 127.4329 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01071265 RMS(Int)= 0.00844945 Iteration 2 RMS(Cart)= 0.00000526 RMS(Int)= 0.00844945 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00844945 Iteration 1 RMS(Cart)= 0.00356894 RMS(Int)= 0.00281526 Iteration 2 RMS(Cart)= 0.00118912 RMS(Int)= 0.00311233 Iteration 3 RMS(Cart)= 0.00039621 RMS(Int)= 0.00332499 Iteration 4 RMS(Cart)= 0.00013202 RMS(Int)= 0.00340566 Iteration 5 RMS(Cart)= 0.00004399 RMS(Int)= 0.00343352 Iteration 6 RMS(Cart)= 0.00001466 RMS(Int)= 0.00344291 Iteration 7 RMS(Cart)= 0.00000488 RMS(Int)= 0.00344605 Iteration 8 RMS(Cart)= 0.00000163 RMS(Int)= 0.00344710 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00344745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.070376 -0.120186 -0.580136 2 8 0 0.064752 0.104178 3.190778 3 1 0 0.949737 0.073973 3.570163 4 1 0 -0.347459 0.888875 3.568105 5 1 0 -0.575465 -0.924246 -0.739575 6 1 0 -0.023230 -0.042856 0.397540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.779999 0.000000 3 H 4.278237 0.963350 0.000000 4 H 4.278187 0.963350 1.531923 0.000000 5 H 0.962833 4.112810 4.679371 4.679262 0.000000 6 H 0.981863 2.798489 3.320519 3.320501 1.541052 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 219.7680197 3.8454423 3.8435252 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.2118869948 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= 78 RedAO= T EigKep= 2.15D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001166 -0.002098 -0.002610 Rot= 1.000000 0.000312 -0.000182 0.000018 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923356300 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 0.001108601 0.001802031 0.016055018 2 8 -0.000085985 -0.000143417 -0.002468849 3 1 -0.000004939 0.000003439 0.000006129 4 1 0.000005035 -0.000002913 0.000006349 5 1 -0.000114260 -0.000180759 0.000405194 6 1 -0.000908451 -0.001478381 -0.014003840 ------------------------------------------------------------------- Cartesian Forces: Max 0.016055018 RMS 0.005097339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010227305 RMS 0.003271133 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 0.08783 R2 -0.01731 0.55328 R3 0.12145 -0.00904 0.25580 R4 -0.00461 -0.00304 -0.00741 0.55010 R5 -0.00466 -0.00541 -0.00633 0.00459 0.55181 R6 -0.05711 0.00223 -0.10117 -0.00177 -0.00216 A1 0.01701 0.02142 0.02221 0.00341 0.00345 A2 -0.00396 -0.00549 0.00564 0.00260 0.00271 A3 0.00114 -0.00306 0.00122 -0.00116 -0.00186 A4 0.00202 -0.00234 0.00306 -0.00265 -0.00167 A5 -0.00340 0.00068 -0.00634 0.00098 0.00107 A6 0.00016 -0.00009 0.00016 0.00024 0.00006 D1 0.00234 -0.00161 0.00440 -0.00511 -0.00543 D2 -0.00128 0.00058 -0.00239 0.00459 0.00535 D3 -0.00049 0.00237 -0.00010 -0.00129 -0.00201 R6 A1 A2 A3 A4 R6 0.07496 A1 -0.00646 0.15489 A2 -0.00173 -0.00236 0.14610 A3 -0.00071 -0.00378 -0.00603 0.02181 A4 -0.00156 -0.00420 -0.00760 0.00911 0.00941 A5 0.00413 -0.00170 0.00192 -0.00005 0.00067 A6 -0.00009 0.00005 -0.00028 -0.00100 0.00141 D1 -0.00184 -0.00482 -0.00635 0.00155 0.00034 D2 0.00092 0.00480 0.00600 -0.00158 -0.00051 D3 0.00015 -0.00037 0.00031 -0.01365 -0.00777 A5 A6 D1 D2 D3 A5 0.00424 A6 -0.00004 0.00269 D1 -0.00052 -0.00057 0.00252 D2 0.00018 0.00009 -0.00170 0.00227 D3 0.00115 -0.00054 0.00016 -0.00030 0.01248 ITU= 0 Eigenvalues --- 0.00057 0.00098 0.00169 0.00454 0.00601 Eigenvalues --- 0.11224 0.15025 0.27037 0.54602 0.54970 Eigenvalues --- 0.561111000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.76371336D-04 EMin= 5.66312841D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01427679 RMS(Int)= 0.00021021 Iteration 2 RMS(Cart)= 0.00018868 RMS(Int)= 0.00000967 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000967 Iteration 1 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.14316 -0.00634 0.00000 0.00000 -0.00000 7.14316 R2 1.81949 0.00014 0.00000 -0.00020 -0.00020 1.81929 R3 1.85545 -0.01023 0.00000 -0.02668 -0.02666 1.82879 R4 1.82047 -0.00000 0.00000 -0.00024 -0.00024 1.82023 R5 1.82047 -0.00000 0.00000 -0.00022 -0.00022 1.82024 R6 5.28838 0.00388 0.00000 0.02702 0.02704 5.31541 A1 1.82952 -0.00079 0.00000 -0.00025 -0.00025 1.82927 A2 1.83835 0.00001 0.00000 0.00030 0.00031 1.83866 A3 2.00459 0.00000 0.00000 -0.00482 -0.00483 1.99976 A4 2.00456 0.00001 0.00000 0.00817 0.00817 2.01273 A5 3.11048 0.00017 0.00000 -0.00808 -0.00808 3.10240 A6 3.14172 -0.00000 0.00000 0.00185 0.00185 3.14358 D1 2.07046 0.00002 0.00000 0.03390 0.03391 2.10437 D2 -2.07005 -0.00002 0.00000 0.03880 0.03878 -2.03127 D3 2.22342 0.00002 0.00000 -0.00034 -0.00033 2.22309 Item Value Threshold Converged? Maximum Force 0.007060 0.000450 NO RMS Force 0.002676 0.000300 NO Maximum Displacement 0.026302 0.001800 NO RMS Displacement 0.014280 0.001200 NO Predicted change in Energy=-1.889662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.062361 -0.126184 -0.579406 2 8 0 0.065516 0.104605 3.191374 3 1 0 0.951246 0.080718 3.569140 4 1 0 -0.354223 0.882259 3.574635 5 1 0 -0.588965 -0.917447 -0.732490 6 1 0 -0.013255 -0.044213 0.383622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.779999 0.000000 3 H 4.275587 0.963222 0.000000 4 H 4.284647 0.963231 1.531910 0.000000 5 H 0.962728 4.107267 4.676816 4.673904 0.000000 6 H 0.967757 2.812796 3.330675 3.340236 1.529603 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 219.7937491 3.8452914 3.8424962 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.2704924307 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= 78 RedAO= T EigKep= 2.12D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.010282 -0.007349 0.000872 Rot= 0.999998 0.000697 0.000849 0.001569 Ang= 0.22 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.923559811 A.U. after 9 cycles NFock= 9 Conv=0.23D-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 0.000206920 0.000355637 0.003390374 2 8 -0.000150483 -0.000244536 -0.002516844 3 1 0.000090801 0.000015347 0.000073947 4 1 -0.000012654 0.000083062 0.000047834 5 1 -0.000064535 -0.000115779 -0.000015145 6 1 -0.000070049 -0.000093731 -0.000980166 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390374 RMS 0.001030005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001929246 RMS 0.000638296 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= -2.04D-04 DEPred=-1.89D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 4.7036D-01 1.9569D-01 Trust test= 1.08D+00 RLast= 6.52D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08395 R2 -0.01564 0.55322 R3 0.11304 -0.00570 0.23769 R4 -0.00320 -0.00304 -0.00462 0.55013 R5 -0.00351 -0.00541 -0.00405 0.00462 0.55184 R6 -0.05318 0.00058 -0.09266 -0.00316 -0.00329 A1 0.01686 0.02170 0.02180 0.00366 0.00365 A2 -0.00683 -0.00542 -0.00010 0.00259 0.00269 A3 0.00038 -0.00302 -0.00031 -0.00116 -0.00185 A4 0.00059 -0.00230 0.00021 -0.00266 -0.00168 A5 -0.00268 0.00059 -0.00488 0.00093 0.00102 A6 0.00010 -0.00009 0.00004 0.00024 0.00006 D1 0.00028 -0.00155 0.00029 -0.00512 -0.00543 D2 0.00019 0.00054 0.00056 0.00459 0.00535 D3 -0.00076 0.00237 -0.00063 -0.00129 -0.00202 R6 A1 A2 A3 A4 R6 0.07097 A1 -0.00630 0.15495 A2 0.00110 -0.00284 0.14602 A3 0.00004 -0.00390 -0.00608 0.02179 A4 -0.00015 -0.00444 -0.00765 0.00908 0.00938 A5 0.00342 -0.00160 0.00206 -0.00001 0.00075 A6 -0.00003 0.00004 -0.00028 -0.00100 0.00141 D1 0.00019 -0.00517 -0.00642 0.00152 0.00030 D2 -0.00053 0.00505 0.00605 -0.00155 -0.00048 D3 0.00042 -0.00042 0.00031 -0.01366 -0.00777 A5 A6 D1 D2 D3 A5 0.00418 A6 -0.00004 0.00269 D1 -0.00041 -0.00057 0.00247 D2 0.00010 0.00009 -0.00165 0.00223 D3 0.00116 -0.00054 0.00015 -0.00029 0.01248 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.00098 0.00169 0.00454 0.00601 Eigenvalues --- 0.11232 0.14984 0.25150 0.54602 0.54954 Eigenvalues --- 0.561121000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.54544435D-06 EMin= 5.70350833D-04 Quartic linear search produced a step of 0.06839. Iteration 1 RMS(Cart)= 0.00909509 RMS(Int)= 0.00009804 Iteration 2 RMS(Cart)= 0.00008922 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000407 Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.14316 -0.00193 -0.00000 0.00000 0.00000 7.14316 R2 1.81929 0.00013 -0.00001 0.00017 0.00015 1.81945 R3 1.82879 -0.00146 -0.00182 -0.00009 -0.00191 1.82689 R4 1.82023 0.00011 -0.00002 0.00019 0.00018 1.82040 R5 1.82024 0.00009 -0.00002 0.00019 0.00017 1.82042 R6 5.31541 -0.00047 0.00185 -0.00014 0.00172 5.31713 A1 1.82927 -0.00001 -0.00002 0.00030 0.00029 1.82956 A2 1.83866 -0.00004 0.00002 -0.00049 -0.00047 1.83819 A3 1.99976 0.00003 -0.00033 0.00181 0.00148 2.00123 A4 2.01273 0.00000 0.00056 -0.00415 -0.00359 2.00914 A5 3.10240 -0.00001 -0.00055 0.00427 0.00372 3.10612 A6 3.14358 -0.00000 0.00013 -0.00444 -0.00432 3.13926 D1 2.10437 0.00000 0.00232 -0.02847 -0.02614 2.07823 D2 -2.03127 -0.00002 0.00265 -0.03203 -0.02938 -2.06064 D3 2.22309 0.00001 -0.00002 -0.00096 -0.00097 2.22212 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.019686 0.001800 NO RMS Displacement 0.009095 0.001200 NO Predicted change in Energy=-1.024028D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.067559 -0.122188 -0.578412 2 8 0 0.064084 0.104839 3.192467 3 1 0 0.949899 0.075072 3.569858 4 1 0 -0.348831 0.887258 3.573666 5 1 0 -0.578548 -0.923124 -0.734596 6 1 0 -0.021087 -0.042118 0.383893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.780000 0.000000 3 H 4.275778 0.963316 0.000000 4 H 4.282272 0.963324 1.531783 0.000000 5 H 0.962809 4.109927 4.675561 4.678822 0.000000 6 H 0.966748 2.813705 3.332705 3.338535 1.529036 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 219.7373884 3.8447736 3.8427943 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.2732376210 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= 78 RedAO= T EigKep= 2.11D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.006799 0.004929 0.001397 Rot= 0.999999 -0.000408 -0.000456 -0.000878 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923561191 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 0.000097897 0.000172116 0.002400255 2 8 -0.000091861 -0.000149705 -0.002416416 3 1 0.000022562 -0.000005971 0.000020432 4 1 -0.000010165 0.000011523 0.000003730 5 1 -0.000015939 -0.000029172 -0.000006631 6 1 -0.000002494 0.000001209 -0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002416416 RMS 0.000805285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001599478 RMS 0.000505897 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.38D-06 DEPred=-1.02D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 4.7036D-01 1.2007D-01 Trust test= 1.35D+00 RLast= 4.00D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.09528 R2 -0.01505 0.55167 R3 0.13574 -0.00455 0.28315 R4 -0.00263 -0.00437 -0.00351 0.54900 R5 -0.00422 -0.00618 -0.00548 0.00396 0.55155 R6 -0.06495 0.00019 -0.11624 -0.00355 -0.00245 A1 0.01765 0.02164 0.02338 0.00362 0.00355 A2 -0.00716 -0.00480 -0.00073 0.00311 0.00300 A3 0.00029 -0.00326 -0.00049 -0.00135 -0.00195 A4 -0.00151 -0.00163 -0.00398 -0.00210 -0.00119 A5 -0.00266 0.00022 -0.00486 0.00061 0.00085 A6 0.00006 -0.00002 -0.00004 0.00030 0.00009 D1 -0.00277 -0.00057 -0.00580 -0.00430 -0.00472 D2 0.00111 0.00054 0.00239 0.00460 0.00527 D3 -0.00011 0.00211 0.00068 -0.00152 -0.00219 R6 A1 A2 A3 A4 R6 0.08318 A1 -0.00710 0.15500 A2 0.00135 -0.00283 0.14577 A3 0.00017 -0.00393 -0.00598 0.02176 A4 0.00192 -0.00455 -0.00790 0.00921 0.00939 A5 0.00346 -0.00162 0.00221 -0.00006 0.00093 A6 0.00000 0.00004 -0.00031 -0.00099 0.00138 D1 0.00320 -0.00531 -0.00678 0.00170 0.00030 D2 -0.00148 0.00511 0.00604 -0.00157 -0.00062 D3 -0.00022 -0.00039 0.00041 -0.01370 -0.00775 A5 A6 D1 D2 D3 A5 0.00410 A6 -0.00002 0.00269 D1 -0.00015 -0.00061 0.00246 D2 0.00009 0.00009 -0.00186 0.00230 D3 0.00109 -0.00053 0.00020 -0.00025 0.01246 ITU= 1 1 0 Eigenvalues --- 0.00042 0.00096 0.00162 0.00441 0.00595 Eigenvalues --- 0.11251 0.15080 0.30304 0.54608 0.54647 Eigenvalues --- 0.561141000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.68027304D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09796 -0.09796 Iteration 1 RMS(Cart)= 0.00298289 RMS(Int)= 0.00001123 Iteration 2 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000366 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.14316 -0.00160 0.00000 0.00000 -0.00000 7.14316 R2 1.81945 0.00003 0.00002 0.00005 0.00006 1.81951 R3 1.82689 -0.00080 -0.00019 0.00010 -0.00009 1.82680 R4 1.82040 0.00003 0.00002 0.00003 0.00005 1.82045 R5 1.82042 0.00002 0.00002 0.00002 0.00004 1.82045 R6 5.31713 -0.00080 0.00017 0.00005 0.00022 5.31735 A1 1.82956 0.00000 0.00003 -0.00006 -0.00003 1.82953 A2 1.83819 -0.00000 -0.00005 0.00006 0.00000 1.83820 A3 2.00123 0.00001 0.00014 0.00577 0.00592 2.00715 A4 2.00914 -0.00001 -0.00035 0.00018 -0.00018 2.00896 A5 3.10612 -0.00004 0.00036 -0.00308 -0.00271 3.10340 A6 3.13926 -0.00000 -0.00042 0.00309 0.00267 3.14193 D1 2.07823 -0.00001 -0.00256 -0.00353 -0.00610 2.07213 D2 -2.06064 0.00000 -0.00288 0.00231 -0.00057 -2.06121 D3 2.22212 0.00001 -0.00010 0.00773 0.00763 2.22975 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007171 0.001800 NO RMS Displacement 0.002981 0.001200 NO Predicted change in Energy=-7.791484D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.069537 -0.121624 -0.579617 2 8 0 0.065675 0.105561 3.191126 3 1 0 0.949247 0.073929 3.573652 4 1 0 -0.349041 0.886897 3.572640 5 1 0 -0.578223 -0.924541 -0.733335 6 1 0 -0.020162 -0.040484 0.382408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.779999 0.000000 3 H 4.280865 0.963341 0.000000 4 H 4.282111 0.963343 1.531819 0.000000 5 H 0.962842 4.108175 4.677632 4.677098 0.000000 6 H 0.966702 2.813822 3.337197 3.338529 1.529009 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 219.9963332 3.8443445 3.8423454 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.2721033679 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= 78 RedAO= T EigKep= 2.12D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002200 0.000958 -0.001684 Rot= 1.000000 -0.000020 -0.000369 -0.000453 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923561285 A.U. after 7 cycles NFock= 7 Conv=0.56D-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 0.000082828 0.000141266 0.002349169 2 8 -0.000081545 -0.000135127 -0.002385669 3 1 -0.000001604 -0.000004314 -0.000000511 4 1 -0.000001130 -0.000004135 -0.000004035 5 1 0.000001649 -0.000000241 -0.000000896 6 1 -0.000000198 0.000002551 0.000041943 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385669 RMS 0.000791046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001583767 RMS 0.000500821 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.43D-08 DEPred=-7.79D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.21D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.09244 R2 -0.01925 0.55488 R3 0.13040 -0.01348 0.27309 R4 -0.00666 -0.00123 -0.01199 0.55205 R5 -0.00726 -0.00309 -0.01175 0.00686 0.55406 R6 -0.06211 0.00472 -0.11083 0.00074 0.00070 A1 0.01678 0.02165 0.02163 0.00364 0.00370 A2 -0.00542 -0.00639 0.00268 0.00170 0.00197 A3 -0.00053 -0.00261 -0.00231 -0.00069 -0.00122 A4 -0.00073 -0.00121 -0.00234 -0.00175 -0.00103 A5 -0.00273 0.00026 -0.00500 0.00065 0.00088 A6 0.00022 -0.00017 0.00025 0.00017 0.00001 D1 -0.00176 0.00006 -0.00375 -0.00372 -0.00432 D2 0.00096 0.00039 0.00214 0.00444 0.00506 D3 -0.00047 0.00193 -0.00023 -0.00160 -0.00205 R6 A1 A2 A3 A4 R6 0.08028 A1 -0.00618 0.15503 A2 -0.00034 -0.00283 0.14600 A3 0.00110 -0.00390 -0.00642 0.02187 A4 0.00107 -0.00432 -0.00788 0.00934 0.00927 A5 0.00353 -0.00161 0.00220 -0.00005 0.00094 A6 -0.00014 0.00004 -0.00031 -0.00103 0.00139 D1 0.00216 -0.00498 -0.00695 0.00185 0.00020 D2 -0.00137 0.00498 0.00618 -0.00159 -0.00069 D3 0.00026 -0.00046 0.00016 -0.01381 -0.00761 A5 A6 D1 D2 D3 A5 0.00410 A6 -0.00002 0.00268 D1 -0.00013 -0.00062 0.00235 D2 0.00008 0.00010 -0.00194 0.00235 D3 0.00110 -0.00056 0.00029 -0.00020 0.01226 ITU= 0 1 1 0 Eigenvalues --- 0.00034 0.00085 0.00155 0.00436 0.00593 Eigenvalues --- 0.11311 0.15086 0.29010 0.54599 0.55564 Eigenvalues --- 0.561811000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.42039949D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14932 -0.03146 -0.11786 Iteration 1 RMS(Cart)= 0.00125471 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.14316 -0.00158 0.00000 0.00000 0.00000 7.14316 R2 1.81951 -0.00000 0.00003 -0.00002 0.00001 1.81952 R3 1.82680 -0.00077 -0.00024 0.00028 0.00005 1.82685 R4 1.82045 -0.00000 0.00003 -0.00002 0.00001 1.82046 R5 1.82045 -0.00000 0.00003 -0.00002 0.00000 1.82046 R6 5.31735 -0.00081 0.00024 -0.00031 -0.00007 5.31728 A1 1.82953 0.00000 0.00003 -0.00002 0.00001 1.82954 A2 1.83820 0.00000 -0.00006 0.00007 0.00001 1.83821 A3 2.00715 0.00000 0.00106 0.00007 0.00113 2.00828 A4 2.00896 -0.00000 -0.00045 -0.00000 -0.00045 2.00851 A5 3.10340 -0.00004 0.00003 0.00050 0.00053 3.10393 A6 3.14193 -0.00000 -0.00011 -0.00004 -0.00015 3.14178 D1 2.07213 -0.00001 -0.00399 -0.00001 -0.00400 2.06813 D2 -2.06121 0.00000 -0.00355 0.00004 -0.00351 -2.06472 D3 2.22975 0.00000 0.00102 0.00014 0.00117 2.23092 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002530 0.001800 NO RMS Displacement 0.001255 0.001200 NO Predicted change in Energy=-8.429466D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.070429 -0.121048 -0.579642 2 8 0 0.065790 0.105743 3.191088 3 1 0 0.949020 0.073132 3.574329 4 1 0 -0.348419 0.887474 3.572348 5 1 0 -0.576884 -0.925315 -0.733688 6 1 0 -0.021120 -0.040249 0.382440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.780000 0.000000 3 H 4.281642 0.963344 0.000000 4 H 4.281754 0.963344 1.531830 0.000000 5 H 0.962846 4.108525 4.678065 4.677644 0.000000 6 H 0.966727 2.813783 3.337991 3.338160 1.529038 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.0485388 3.8442415 3.8422464 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.2717374846 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= 78 RedAO= T EigKep= 2.12D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001101 0.000761 -0.000041 Rot= 1.000000 -0.000049 -0.000111 -0.000173 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923561295 A.U. after 6 cycles NFock= 6 Conv=0.51D-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 0.000082800 0.000139081 0.002371901 2 8 -0.000081515 -0.000136007 -0.002382678 3 1 -0.000004975 -0.000002479 -0.000003822 4 1 0.000000225 -0.000005224 -0.000003742 5 1 0.000002623 0.000003270 0.000000612 6 1 0.000000842 0.000001358 0.000017729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002382678 RMS 0.000794244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001591930 RMS 0.000503358 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.03D-08 DEPred=-8.43D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 5.61D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08714 R2 -0.01599 0.55674 R3 0.11922 -0.00702 0.24957 R4 -0.00291 0.00128 -0.00454 0.55513 R5 -0.00348 -0.00128 -0.00421 0.00885 0.55516 R6 -0.05646 0.00149 -0.09896 -0.00299 -0.00306 A1 0.01660 0.02265 0.02118 0.00477 0.00470 A2 -0.00835 -0.00791 -0.00325 0.00048 0.00178 A3 -0.00019 -0.00229 -0.00168 -0.00005 -0.00058 A4 -0.00050 -0.00169 -0.00186 -0.00236 -0.00140 A5 -0.00286 0.00039 -0.00525 0.00104 0.00125 A6 0.00014 -0.00020 0.00011 0.00008 -0.00009 D1 -0.00136 -0.00033 -0.00296 -0.00417 -0.00453 D2 0.00129 0.00057 0.00282 0.00447 0.00485 D3 -0.00087 0.00215 -0.00107 -0.00110 -0.00154 R6 A1 A2 A3 A4 R6 0.07429 A1 -0.00594 0.15529 A2 0.00262 -0.00350 0.14479 A3 0.00078 -0.00372 -0.00731 0.02176 A4 0.00085 -0.00431 -0.00761 0.00923 0.00943 A5 0.00365 -0.00159 0.00158 -0.00016 0.00082 A6 -0.00007 0.00002 -0.00014 -0.00100 0.00141 D1 0.00177 -0.00490 -0.00689 0.00172 0.00033 D2 -0.00171 0.00496 0.00671 -0.00138 -0.00076 D3 0.00067 -0.00046 -0.00062 -0.01393 -0.00772 A5 A6 D1 D2 D3 A5 0.00405 A6 0.00001 0.00267 D1 -0.00026 -0.00060 0.00243 D2 0.00027 0.00005 -0.00198 0.00223 D3 0.00103 -0.00054 0.00015 0.00001 0.01214 ITU= 0 0 1 1 0 Eigenvalues --- 0.00029 0.00088 0.00156 0.00417 0.00598 Eigenvalues --- 0.11286 0.15066 0.26473 0.54602 0.55840 Eigenvalues --- 0.564211000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.57100525D-09. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.37232 -0.40014 0.02781 0.00000 Iteration 1 RMS(Cart)= 0.00042918 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.14316 -0.00159 0.00000 0.00000 0.00000 7.14316 R2 1.81952 -0.00000 0.00000 -0.00001 -0.00001 1.81951 R3 1.82685 -0.00079 0.00002 0.00001 0.00003 1.82688 R4 1.82046 -0.00001 0.00000 -0.00001 -0.00001 1.82045 R5 1.82046 -0.00001 -0.00000 -0.00001 -0.00001 1.82045 R6 5.31728 -0.00080 -0.00003 -0.00000 -0.00004 5.31724 A1 1.82954 0.00000 0.00000 -0.00001 -0.00000 1.82954 A2 1.83821 0.00000 0.00000 0.00003 0.00003 1.83824 A3 2.00828 -0.00000 0.00025 -0.00012 0.00013 2.00841 A4 2.00851 -0.00000 -0.00016 0.00013 -0.00003 2.00847 A5 3.10393 -0.00004 0.00027 -0.00023 0.00004 3.10397 A6 3.14178 0.00000 -0.00013 -0.00005 -0.00018 3.14161 D1 2.06813 -0.00000 -0.00132 -0.00009 -0.00141 2.06672 D2 -2.06472 0.00000 -0.00129 0.00000 -0.00129 -2.06601 D3 2.23092 -0.00000 0.00022 -0.00005 0.00018 2.23109 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000918 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-1.392885D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.78 -DE/DX = -0.0016 ! ! R2 R(1,5) 0.9628 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9667 -DE/DX = -0.0008 ! ! R4 R(2,3) 0.9633 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9633 -DE/DX = 0.0 ! ! R6 R(2,6) 2.8138 -DE/DX = -0.0008 ! ! A1 A(5,1,6) 104.8249 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3216 -DE/DX = 0.0 ! ! A3 A(3,2,6) 115.0658 -DE/DX = 0.0 ! ! A4 A(4,2,6) 115.079 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 177.8422 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 180.011 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 118.4954 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -118.2996 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 127.8221 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01074157 RMS(Int)= 0.00844882 Iteration 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.00844882 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00844882 Iteration 1 RMS(Cart)= 0.00357787 RMS(Int)= 0.00281465 Iteration 2 RMS(Cart)= 0.00119190 RMS(Int)= 0.00311164 Iteration 3 RMS(Cart)= 0.00039707 RMS(Int)= 0.00332420 Iteration 4 RMS(Cart)= 0.00013228 RMS(Int)= 0.00340482 Iteration 5 RMS(Cart)= 0.00004407 RMS(Int)= 0.00343267 Iteration 6 RMS(Cart)= 0.00001468 RMS(Int)= 0.00344205 Iteration 7 RMS(Cart)= 0.00000489 RMS(Int)= 0.00344518 Iteration 8 RMS(Cart)= 0.00000163 RMS(Int)= 0.00344623 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00344658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.072589 -0.123945 -0.596747 2 8 0 0.067201 0.108180 3.203605 3 1 0 0.950676 0.075584 3.586267 4 1 0 -0.346472 0.890472 3.584283 5 1 0 -0.578294 -0.928679 -0.750797 6 1 0 -0.022563 -0.041874 0.380264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.809999 0.000000 3 H 4.310972 0.963338 0.000000 4 H 4.311039 0.963338 1.531874 0.000000 5 H 0.962842 4.138724 4.707060 4.707013 0.000000 6 H 0.981727 2.828751 3.352528 3.352600 1.540960 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.0738506 3.7858727 3.7839283 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.0999652216 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= 78 RedAO= T EigKep= 2.17D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001689 -0.001940 -0.003043 Rot= 1.000000 0.000313 -0.000228 -0.000038 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923222476 A.U. after 8 cycles NFock= 8 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 0.001149085 0.001868956 0.015978964 2 8 -0.000085704 -0.000142502 -0.002393872 3 1 -0.000005640 0.000003904 0.000006206 4 1 0.000005903 -0.000003466 0.000006267 5 1 -0.000112989 -0.000178756 0.000406585 6 1 -0.000950654 -0.001548137 -0.014004150 ------------------------------------------------------------------- Cartesian Forces: Max 0.015978964 RMS 0.005085523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010210795 RMS 0.003263865 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 0.08714 R2 -0.01599 0.55674 R3 0.11922 -0.00702 0.24957 R4 -0.00291 0.00128 -0.00454 0.55513 R5 -0.00348 -0.00128 -0.00421 0.00885 0.55516 R6 -0.05646 0.00149 -0.09896 -0.00299 -0.00306 A1 0.01660 0.02265 0.02118 0.00477 0.00470 A2 -0.00835 -0.00791 -0.00325 0.00048 0.00178 A3 -0.00019 -0.00229 -0.00168 -0.00005 -0.00058 A4 -0.00050 -0.00169 -0.00186 -0.00236 -0.00140 A5 -0.00286 0.00039 -0.00525 0.00104 0.00125 A6 0.00014 -0.00020 0.00011 0.00008 -0.00009 D1 -0.00136 -0.00033 -0.00296 -0.00417 -0.00453 D2 0.00129 0.00057 0.00282 0.00447 0.00485 D3 -0.00087 0.00215 -0.00107 -0.00110 -0.00154 R6 A1 A2 A3 A4 R6 0.07429 A1 -0.00594 0.15529 A2 0.00262 -0.00350 0.14479 A3 0.00078 -0.00372 -0.00731 0.02176 A4 0.00085 -0.00431 -0.00761 0.00923 0.00943 A5 0.00365 -0.00159 0.00158 -0.00016 0.00082 A6 -0.00007 0.00002 -0.00014 -0.00100 0.00141 D1 0.00177 -0.00490 -0.00689 0.00172 0.00033 D2 -0.00171 0.00496 0.00671 -0.00138 -0.00076 D3 0.00067 -0.00046 -0.00062 -0.01393 -0.00772 A5 A6 D1 D2 D3 A5 0.00405 A6 0.00001 0.00267 D1 -0.00026 -0.00060 0.00243 D2 0.00027 0.00005 -0.00198 0.00223 D3 0.00103 -0.00054 0.00015 0.00001 0.01214 ITU= 0 Eigenvalues --- 0.00029 0.00088 0.00156 0.00417 0.00598 Eigenvalues --- 0.11286 0.15066 0.26472 0.54602 0.55840 Eigenvalues --- 0.564211000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.81559718D-04 EMin= 2.89761344D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00817291 RMS(Int)= 0.00003133 Iteration 2 RMS(Cart)= 0.00003144 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000464 Iteration 1 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.19986 -0.00629 0.00000 0.00000 -0.00000 7.19986 R2 1.81951 0.00014 0.00000 -0.00014 -0.00014 1.81937 R3 1.85519 -0.01021 0.00000 -0.02701 -0.02700 1.82820 R4 1.82045 -0.00000 0.00000 -0.00007 -0.00007 1.82037 R5 1.82045 -0.00000 0.00000 -0.00006 -0.00006 1.82039 R6 5.34556 0.00390 0.00000 0.02734 0.02735 5.37292 A1 1.82954 -0.00079 0.00000 -0.00044 -0.00044 1.82909 A2 1.83830 0.00001 0.00000 -0.00015 -0.00014 1.83815 A3 2.00840 0.00000 0.00000 -0.00040 -0.00040 2.00800 A4 2.00850 0.00002 0.00000 0.00393 0.00393 2.01243 A5 3.10538 0.00020 0.00000 -0.00672 -0.00672 3.09866 A6 3.14161 0.00000 0.00000 -0.00081 -0.00081 3.14079 D1 2.06679 0.00002 0.00000 -0.00472 -0.00472 2.06208 D2 -2.06608 -0.00002 0.00000 -0.00052 -0.00053 -2.06661 D3 2.23115 0.00002 0.00000 0.00215 0.00216 2.23331 Item Value Threshold Converged? Maximum Force 0.007068 0.000450 NO RMS Force 0.002678 0.000300 NO Maximum Displacement 0.026285 0.001800 NO RMS Displacement 0.008170 0.001200 NO Predicted change in Energy=-1.910571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.072862 -0.124375 -0.595904 2 8 0 0.066695 0.109341 3.204359 3 1 0 0.949842 0.073916 3.587433 4 1 0 -0.346399 0.889985 3.588950 5 1 0 -0.577985 -0.930447 -0.744317 6 1 0 -0.021333 -0.038680 0.366355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.809999 0.000000 3 H 4.311096 0.963301 0.000000 4 H 4.314713 0.963308 1.531735 0.000000 5 H 0.962771 4.133862 4.701815 4.705827 0.000000 6 H 0.967440 2.843225 3.366185 3.369452 1.529281 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.1084130 3.7851900 3.7832483 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.1583846205 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= 78 RedAO= T EigKep= 2.13D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000338 -0.000292 0.001053 Rot= 1.000000 0.000148 0.000033 0.000143 Ang= 0.02 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.923426852 A.U. after 9 cycles NFock= 9 Conv=0.14D-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 0.000177761 0.000283683 0.003147915 2 8 -0.000091195 -0.000152689 -0.002345318 3 1 0.000025036 -0.000004093 0.000018713 4 1 -0.000013896 0.000014473 0.000005548 5 1 -0.000054130 -0.000083243 -0.000032857 6 1 -0.000043576 -0.000058132 -0.000794001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003147915 RMS 0.000948732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001817014 RMS 0.000593427 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= -2.04D-04 DEPred=-1.91D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 4.7036D-01 1.1872D-01 Trust test= 1.07D+00 RLast= 3.96D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08363 R2 -0.01470 0.55669 R3 0.11260 -0.00447 0.23710 R4 -0.00253 0.00128 -0.00379 0.55514 R5 -0.00324 -0.00128 -0.00372 0.00885 0.55516 R6 -0.05303 0.00023 -0.09249 -0.00336 -0.00330 A1 0.01697 0.02286 0.02197 0.00484 0.00475 A2 -0.00681 -0.00796 -0.00021 0.00048 0.00178 A3 0.00064 -0.00231 -0.00002 -0.00005 -0.00058 A4 0.00029 -0.00172 -0.00029 -0.00236 -0.00140 A5 -0.00287 0.00033 -0.00530 0.00102 0.00124 A6 0.00009 -0.00020 0.00002 0.00008 -0.00009 D1 -0.00013 -0.00037 -0.00051 -0.00417 -0.00453 D2 0.00011 0.00061 0.00048 0.00447 0.00485 D3 -0.00054 0.00214 -0.00042 -0.00110 -0.00154 R6 A1 A2 A3 A4 R6 0.07094 A1 -0.00631 0.15553 A2 0.00110 -0.00324 0.14475 A3 -0.00004 -0.00358 -0.00733 0.02175 A4 0.00006 -0.00418 -0.00764 0.00922 0.00942 A5 0.00367 -0.00164 0.00150 -0.00020 0.00078 A6 -0.00002 0.00001 -0.00014 -0.00100 0.00141 D1 0.00055 -0.00470 -0.00694 0.00170 0.00030 D2 -0.00055 0.00477 0.00676 -0.00136 -0.00074 D3 0.00035 -0.00041 -0.00063 -0.01394 -0.00773 A5 A6 D1 D2 D3 A5 0.00405 A6 0.00001 0.00267 D1 -0.00032 -0.00060 0.00240 D2 0.00032 0.00005 -0.00194 0.00220 D3 0.00102 -0.00054 0.00014 0.00003 0.01214 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00088 0.00156 0.00417 0.00599 Eigenvalues --- 0.11292 0.15011 0.25117 0.54602 0.55831 Eigenvalues --- 0.564221000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.12127417D-07 EMin= 2.89774087D-04 Quartic linear search produced a step of 0.05663. Iteration 1 RMS(Cart)= 0.00360133 RMS(Int)= 0.00001428 Iteration 2 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.19986 -0.00182 -0.00000 0.00000 0.00000 7.19986 R2 1.81937 0.00010 -0.00001 0.00015 0.00014 1.81952 R3 1.82820 -0.00131 -0.00153 -0.00005 -0.00157 1.82663 R4 1.82037 0.00003 -0.00000 0.00004 0.00003 1.82041 R5 1.82039 0.00002 -0.00000 0.00003 0.00002 1.82041 R6 5.37292 -0.00051 0.00155 -0.00020 0.00136 5.37427 A1 1.82909 0.00003 -0.00003 0.00054 0.00051 1.82961 A2 1.83815 0.00000 -0.00001 0.00004 0.00004 1.83819 A3 2.00800 0.00001 -0.00002 0.00231 0.00228 2.01028 A4 2.01243 -0.00001 0.00022 -0.00224 -0.00202 2.01041 A5 3.09866 -0.00002 -0.00038 0.00421 0.00383 3.10248 A6 3.14079 -0.00000 -0.00005 0.00273 0.00269 3.14348 D1 2.06208 -0.00000 -0.00027 0.00843 0.00816 2.07024 D2 -2.06661 0.00000 -0.00003 0.00766 0.00762 -2.05898 D3 2.23331 0.00001 0.00012 0.00147 0.00159 2.23490 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000154 0.000300 YES Maximum Displacement 0.006467 0.001800 NO RMS Displacement 0.003600 0.001200 NO Predicted change in Energy=-6.751613D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.071891 -0.124590 -0.595177 2 8 0 0.068129 0.108789 3.205089 3 1 0 0.950670 0.076440 3.589872 4 1 0 -0.347764 0.889097 3.587368 5 1 0 -0.580596 -0.927896 -0.746816 6 1 0 -0.020589 -0.042102 0.366539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.810000 0.000000 3 H 4.312851 0.963319 0.000000 4 H 4.312465 0.963320 1.531780 0.000000 5 H 0.962847 4.136800 4.707476 4.705403 0.000000 6 H 0.966610 2.843942 3.368572 3.368667 1.528985 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.2214031 3.7848651 3.7828683 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.1605219935 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= 78 RedAO= T EigKep= 2.13D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001390 -0.000347 0.000964 Rot= 1.000000 -0.000031 -0.000038 -0.000054 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923427494 A.U. after 7 cycles NFock= 7 Conv=0.66D-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 0.000083799 0.000138346 0.002311657 2 8 -0.000090113 -0.000149069 -0.002329282 3 1 0.000006416 -0.000000526 0.000005957 4 1 -0.000001619 0.000005669 0.000005125 5 1 -0.000000416 -0.000003339 -0.000000973 6 1 0.000001933 0.000008919 0.000007515 ------------------------------------------------------------------- Cartesian Forces: Max 0.002329282 RMS 0.000775532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001547391 RMS 0.000489274 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.42D-07 DEPred=-6.75D-07 R= 9.51D-01 Trust test= 9.51D-01 RLast= 1.28D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08752 R2 -0.01440 0.55592 R3 0.11999 -0.00371 0.25108 R4 -0.00105 0.00057 -0.00079 0.55482 R5 -0.00190 -0.00188 -0.00103 0.00862 0.55499 R6 -0.05657 -0.00020 -0.09917 -0.00486 -0.00465 A1 0.01712 0.02261 0.02232 0.00464 0.00458 A2 -0.00760 -0.00770 -0.00178 0.00053 0.00180 A3 0.00079 -0.00241 0.00029 -0.00010 -0.00062 A4 0.00006 -0.00158 -0.00076 -0.00228 -0.00134 A5 -0.00334 0.00032 -0.00619 0.00087 0.00110 A6 -0.00008 -0.00012 -0.00033 0.00011 -0.00006 D1 -0.00005 -0.00042 -0.00035 -0.00421 -0.00456 D2 0.00016 0.00058 0.00058 0.00445 0.00484 D3 -0.00040 0.00204 -0.00012 -0.00117 -0.00159 R6 A1 A2 A3 A4 R6 0.07413 A1 -0.00649 0.15544 A2 0.00188 -0.00317 0.14477 A3 -0.00020 -0.00360 -0.00732 0.02174 A4 0.00030 -0.00414 -0.00765 0.00923 0.00940 A5 0.00410 -0.00165 0.00159 -0.00021 0.00080 A6 0.00015 0.00003 -0.00015 -0.00100 0.00140 D1 0.00047 -0.00472 -0.00693 0.00170 0.00031 D2 -0.00060 0.00476 0.00676 -0.00137 -0.00073 D3 0.00020 -0.00044 -0.00061 -0.01395 -0.00771 A5 A6 D1 D2 D3 A5 0.00411 A6 0.00003 0.00267 D1 -0.00033 -0.00060 0.00239 D2 0.00031 0.00006 -0.00194 0.00219 D3 0.00100 -0.00053 0.00013 0.00002 0.01213 ITU= 0 1 0 Eigenvalues --- 0.00029 0.00088 0.00157 0.00416 0.00596 Eigenvalues --- 0.11286 0.15056 0.26598 0.54602 0.55745 Eigenvalues --- 0.563841000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.09496319D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.37388 0.62612 Iteration 1 RMS(Cart)= 0.00313369 RMS(Int)= 0.00001284 Iteration 2 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.19986 -0.00155 -0.00000 0.00000 -0.00000 7.19986 R2 1.81952 0.00000 -0.00009 0.00010 0.00001 1.81952 R3 1.82663 -0.00077 0.00098 -0.00097 0.00001 1.82664 R4 1.82041 0.00001 -0.00002 0.00003 0.00001 1.82042 R5 1.82041 0.00001 -0.00001 0.00002 0.00001 1.82042 R6 5.37427 -0.00078 -0.00085 0.00108 0.00024 5.37451 A1 1.82961 0.00000 -0.00032 0.00026 -0.00006 1.82955 A2 1.83819 -0.00000 -0.00002 0.00003 -0.00000 1.83819 A3 2.01028 0.00000 -0.00143 0.00344 0.00201 2.01229 A4 2.01041 0.00000 0.00126 0.00083 0.00209 2.01250 A5 3.10248 -0.00005 -0.00240 -0.00207 -0.00446 3.09802 A6 3.14348 -0.00000 -0.00168 -0.00042 -0.00211 3.14137 D1 2.07024 -0.00000 -0.00511 -0.00257 -0.00769 2.06255 D2 -2.05898 0.00000 -0.00477 0.00164 -0.00312 -2.06211 D3 2.23490 0.00000 -0.00100 0.00515 0.00415 2.23905 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006591 0.001800 NO RMS Displacement 0.003134 0.001200 NO Predicted change in Energy=-3.381950D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.073024 -0.124675 -0.596398 2 8 0 0.068207 0.109854 3.203752 3 1 0 0.949806 0.074257 3.590415 4 1 0 -0.347219 0.889173 3.588559 5 1 0 -0.579201 -0.930256 -0.744404 6 1 0 -0.020611 -0.038615 0.364952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.809999 0.000000 3 H 4.314529 0.963324 0.000000 4 H 4.314735 0.963324 1.531785 0.000000 5 H 0.962851 4.133873 4.705058 4.705179 0.000000 6 H 0.966617 2.844067 3.370172 3.370327 1.528960 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.3516141 3.7847246 3.7827071 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.1601092506 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= 78 RedAO= T EigKep= 2.14D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001327 0.000162 -0.001695 Rot= 1.000000 0.000093 -0.000120 -0.000080 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923427532 A.U. after 7 cycles NFock= 7 Conv=0.42D-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 0.000087050 0.000145483 0.002317796 2 8 -0.000086024 -0.000142885 -0.002317929 3 1 0.000001684 -0.000000615 0.000000682 4 1 -0.000001393 0.000001308 0.000000763 5 1 -0.000000073 -0.000000260 0.000000123 6 1 -0.000001245 -0.000003031 -0.000001435 ------------------------------------------------------------------- Cartesian Forces: Max 0.002317929 RMS 0.000774652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001549387 RMS 0.000489866 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.79D-08 DEPred=-3.38D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.09D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08752 R2 -0.01477 0.55539 R3 0.11996 -0.00428 0.25098 R4 -0.00112 -0.00014 -0.00088 0.55417 R5 -0.00188 -0.00252 -0.00096 0.00804 0.55449 R6 -0.05639 -0.00007 -0.09882 -0.00495 -0.00479 A1 0.01688 0.02241 0.02195 0.00423 0.00421 A2 -0.00809 -0.00709 -0.00269 0.00112 0.00231 A3 0.00031 -0.00220 -0.00059 0.00011 -0.00045 A4 -0.00028 -0.00122 -0.00139 -0.00196 -0.00109 A5 -0.00322 0.00030 -0.00597 0.00099 0.00125 A6 -0.00006 -0.00003 -0.00032 0.00023 0.00004 D1 -0.00050 -0.00018 -0.00118 -0.00386 -0.00425 D2 0.00062 0.00025 0.00143 0.00410 0.00455 D3 -0.00037 0.00192 -0.00006 -0.00131 -0.00172 R6 A1 A2 A3 A4 R6 0.07380 A1 -0.00638 0.15544 A2 0.00240 -0.00290 0.14426 A3 0.00021 -0.00356 -0.00743 0.02181 A4 0.00061 -0.00399 -0.00780 0.00929 0.00942 A5 0.00411 -0.00166 0.00120 -0.00051 0.00055 A6 0.00018 0.00007 -0.00029 -0.00107 0.00132 D1 0.00091 -0.00468 -0.00726 0.00164 0.00025 D2 -0.00102 0.00466 0.00699 -0.00139 -0.00073 D3 0.00014 -0.00050 -0.00047 -0.01390 -0.00765 A5 A6 D1 D2 D3 A5 0.00416 A6 0.00001 0.00265 D1 -0.00063 -0.00069 0.00218 D2 0.00063 0.00015 -0.00181 0.00215 D3 0.00105 -0.00050 0.00021 -0.00005 0.01210 ITU= 0 0 1 0 Eigenvalues --- 0.00029 0.00082 0.00152 0.00413 0.00594 Eigenvalues --- 0.11293 0.15070 0.26536 0.54602 0.55652 Eigenvalues --- 0.563051000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.89754087D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87551 0.08846 0.03604 Iteration 1 RMS(Cart)= 0.00061855 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.19986 -0.00155 0.00000 0.00000 0.00000 7.19986 R2 1.81952 0.00000 -0.00001 0.00001 -0.00000 1.81952 R3 1.82664 -0.00077 0.00005 -0.00006 -0.00000 1.82664 R4 1.82042 0.00000 -0.00000 0.00001 0.00000 1.82042 R5 1.82042 0.00000 -0.00000 0.00000 0.00000 1.82042 R6 5.37451 -0.00077 -0.00008 0.00001 -0.00007 5.37444 A1 1.82955 -0.00000 -0.00001 0.00003 0.00002 1.82956 A2 1.83819 -0.00000 -0.00000 0.00000 0.00000 1.83819 A3 2.01229 0.00000 -0.00033 0.00022 -0.00011 2.01218 A4 2.01250 -0.00000 -0.00019 -0.00015 -0.00033 2.01217 A5 3.09802 -0.00004 0.00042 0.00081 0.00122 3.09925 A6 3.14137 0.00000 0.00017 0.00019 0.00036 3.14173 D1 2.06255 -0.00000 0.00066 -0.00026 0.00041 2.06296 D2 -2.06211 0.00000 0.00011 -0.00036 -0.00024 -2.06235 D3 2.23905 -0.00000 -0.00057 0.00019 -0.00039 2.23866 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001386 0.001800 YES RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-2.907291D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.81 -DE/DX = -0.0015 ! ! R2 R(1,5) 0.9629 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9666 -DE/DX = -0.0008 ! ! R4 R(2,3) 0.9633 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9633 -DE/DX = 0.0 ! ! R6 R(2,6) 2.8441 -DE/DX = -0.0008 ! ! A1 A(5,1,6) 104.8254 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3204 -DE/DX = 0.0 ! ! A3 A(3,2,6) 115.2958 -DE/DX = 0.0 ! ! A4 A(4,2,6) 115.3079 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 177.5036 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 179.9875 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 118.1755 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -118.15 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 128.2878 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01076857 RMS(Int)= 0.00844826 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00844826 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00844826 Iteration 1 RMS(Cart)= 0.00358606 RMS(Int)= 0.00281398 Iteration 2 RMS(Cart)= 0.00119442 RMS(Int)= 0.00311087 Iteration 3 RMS(Cart)= 0.00039785 RMS(Int)= 0.00332333 Iteration 4 RMS(Cart)= 0.00013252 RMS(Int)= 0.00340390 Iteration 5 RMS(Cart)= 0.00004414 RMS(Int)= 0.00343172 Iteration 6 RMS(Cart)= 0.00001470 RMS(Int)= 0.00344110 Iteration 7 RMS(Cart)= 0.00000490 RMS(Int)= 0.00344423 Iteration 8 RMS(Cart)= 0.00000163 RMS(Int)= 0.00344527 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00344562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.074897 -0.127576 -0.613223 2 8 0 0.069683 0.112138 3.216559 3 1 0 0.951680 0.077268 3.602386 4 1 0 -0.345426 0.892136 3.600334 5 1 0 -0.580988 -0.933010 -0.762317 6 1 0 -0.022093 -0.041219 0.363136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.839999 0.000000 3 H 4.343637 0.963325 0.000000 4 H 4.343623 0.963325 1.531828 0.000000 5 H 0.962851 4.164993 4.735015 4.734911 0.000000 6 H 0.981592 2.859014 3.384525 3.384545 1.540877 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.3783978 3.7276692 3.7257009 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.9898686011 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= 78 RedAO= T EigKep= 2.19D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001311 -0.001949 -0.002665 Rot= 1.000000 0.000295 -0.000200 -0.000017 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923092878 A.U. after 8 cycles NFock= 8 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 0.001187879 0.001928187 0.015901119 2 8 -0.000086639 -0.000143886 -0.002321074 3 1 -0.000004865 0.000004966 0.000007509 4 1 0.000006502 -0.000002315 0.000007559 5 1 -0.000112168 -0.000177507 0.000407662 6 1 -0.000990708 -0.001609446 -0.014002775 ------------------------------------------------------------------- Cartesian Forces: Max 0.015901119 RMS 0.005073078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010192652 RMS 0.003256123 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 0.08752 R2 -0.01477 0.55539 R3 0.11996 -0.00428 0.25098 R4 -0.00112 -0.00014 -0.00088 0.55417 R5 -0.00188 -0.00252 -0.00096 0.00804 0.55449 R6 -0.05639 -0.00007 -0.09882 -0.00495 -0.00479 A1 0.01688 0.02241 0.02195 0.00423 0.00421 A2 -0.00809 -0.00709 -0.00269 0.00112 0.00231 A3 0.00031 -0.00220 -0.00059 0.00011 -0.00045 A4 -0.00028 -0.00122 -0.00139 -0.00196 -0.00109 A5 -0.00322 0.00030 -0.00597 0.00099 0.00125 A6 -0.00006 -0.00003 -0.00032 0.00023 0.00004 D1 -0.00050 -0.00018 -0.00118 -0.00386 -0.00425 D2 0.00062 0.00025 0.00143 0.00410 0.00455 D3 -0.00037 0.00192 -0.00006 -0.00131 -0.00172 R6 A1 A2 A3 A4 R6 0.07380 A1 -0.00638 0.15544 A2 0.00240 -0.00290 0.14426 A3 0.00021 -0.00356 -0.00743 0.02181 A4 0.00061 -0.00399 -0.00780 0.00929 0.00942 A5 0.00411 -0.00166 0.00120 -0.00051 0.00055 A6 0.00018 0.00007 -0.00029 -0.00107 0.00132 D1 0.00091 -0.00468 -0.00726 0.00164 0.00025 D2 -0.00102 0.00466 0.00699 -0.00139 -0.00073 D3 0.00014 -0.00050 -0.00047 -0.01390 -0.00765 A5 A6 D1 D2 D3 A5 0.00416 A6 0.00001 0.00265 D1 -0.00063 -0.00069 0.00218 D2 0.00063 0.00015 -0.00181 0.00215 D3 0.00105 -0.00050 0.00021 -0.00005 0.01210 ITU= 0 Eigenvalues --- 0.00029 0.00082 0.00152 0.00413 0.00594 Eigenvalues --- 0.11292 0.15070 0.26534 0.54602 0.55652 Eigenvalues --- 0.563051000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.81812645D-04 EMin= 2.87892659D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00884811 RMS(Int)= 0.00003901 Iteration 2 RMS(Cart)= 0.00003836 RMS(Int)= 0.00001003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001003 Iteration 1 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.25655 -0.00624 0.00000 0.00000 -0.00000 7.25655 R2 1.81952 0.00014 0.00000 0.00006 0.00006 1.81958 R3 1.85494 -0.01019 0.00000 -0.02702 -0.02700 1.82794 R4 1.82042 -0.00000 0.00000 0.00018 0.00018 1.82060 R5 1.82042 -0.00000 0.00000 0.00017 0.00017 1.82059 R6 5.40275 0.00393 0.00000 0.02738 0.02739 5.43015 A1 1.82956 -0.00079 0.00000 -0.00027 -0.00027 1.82930 A2 1.83826 0.00001 0.00000 -0.00038 -0.00040 1.83786 A3 2.01217 0.00000 0.00000 0.00636 0.00635 2.01852 A4 2.01220 0.00002 0.00000 0.00303 0.00302 2.01521 A5 3.10083 0.00022 0.00000 -0.00662 -0.00661 3.09422 A6 3.14173 -0.00000 0.00000 -0.00244 -0.00244 3.13930 D1 2.06304 0.00003 0.00000 -0.00002 -0.00004 2.06300 D2 -2.06243 -0.00003 0.00000 0.00906 0.00907 -2.05336 D3 2.23872 0.00002 0.00000 0.01028 0.01028 2.24900 Item Value Threshold Converged? Maximum Force 0.007075 0.000450 NO RMS Force 0.002680 0.000300 NO Maximum Displacement 0.027903 0.001800 NO RMS Displacement 0.008840 0.001200 NO Predicted change in Energy=-1.912274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.074358 -0.128889 -0.613167 2 8 0 0.071668 0.113590 3.216386 3 1 0 0.951128 0.076936 3.608030 4 1 0 -0.346937 0.890102 3.603645 5 1 0 -0.583330 -0.933609 -0.756390 6 1 0 -0.020213 -0.038394 0.348371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.839999 0.000000 3 H 4.348849 0.963420 0.000000 4 H 4.346739 0.963416 1.531742 0.000000 5 H 0.962881 4.160361 4.735390 4.731988 0.000000 6 H 0.967303 2.873509 3.403261 3.400833 1.529381 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.7230474 3.7264311 3.7243652 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.0454433620 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= 78 RedAO= T EigKep= 2.16D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001091 -0.001200 -0.000083 Rot= 1.000000 0.000247 -0.000111 0.000065 Ang= 0.03 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.923297272 A.U. after 9 cycles NFock= 9 Conv=0.16D-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 0.000114163 0.000216654 0.003031847 2 8 -0.000036565 -0.000047759 -0.002146262 3 1 -0.000083428 -0.000012988 -0.000056532 4 1 0.000027983 -0.000078595 -0.000042924 5 1 0.000006125 0.000003328 0.000000227 6 1 -0.000028279 -0.000080640 -0.000786356 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031847 RMS 0.000897743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001765169 RMS 0.000577619 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= -2.04D-04 DEPred=-1.91D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 4.7036D-01 1.2610D-01 Trust test= 1.07D+00 RLast= 4.20D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08364 R2 -0.01483 0.55540 R3 0.11267 -0.00442 0.23733 R4 -0.00234 -0.00010 -0.00332 0.55419 R5 -0.00303 -0.00248 -0.00325 0.00807 0.55451 R6 -0.05308 0.00001 -0.09265 -0.00374 -0.00365 A1 0.01684 0.02238 0.02195 0.00401 0.00400 A2 -0.00716 -0.00712 -0.00084 0.00112 0.00231 A3 0.00058 -0.00221 -0.00005 0.00012 -0.00045 A4 0.00019 -0.00124 -0.00047 -0.00196 -0.00108 A5 -0.00313 0.00031 -0.00584 0.00106 0.00131 A6 0.00009 -0.00004 -0.00002 0.00022 0.00004 D1 -0.00022 -0.00018 -0.00064 -0.00385 -0.00424 D2 0.00024 0.00026 0.00067 0.00409 0.00454 D3 -0.00058 0.00192 -0.00047 -0.00130 -0.00171 R6 A1 A2 A3 A4 R6 0.07104 A1 -0.00643 0.15555 A2 0.00149 -0.00274 0.14425 A3 -0.00005 -0.00352 -0.00744 0.02181 A4 0.00015 -0.00392 -0.00781 0.00929 0.00941 A5 0.00406 -0.00169 0.00115 -0.00052 0.00052 A6 0.00003 0.00010 -0.00029 -0.00107 0.00132 D1 0.00065 -0.00464 -0.00727 0.00163 0.00024 D2 -0.00066 0.00460 0.00700 -0.00138 -0.00072 D3 0.00034 -0.00053 -0.00048 -0.01390 -0.00765 A5 A6 D1 D2 D3 A5 0.00416 A6 0.00000 0.00265 D1 -0.00065 -0.00069 0.00218 D2 0.00065 0.00015 -0.00181 0.00214 D3 0.00106 -0.00050 0.00022 -0.00005 0.01210 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00082 0.00152 0.00413 0.00595 Eigenvalues --- 0.11303 0.15024 0.25161 0.54602 0.55656 Eigenvalues --- 0.563001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.95682577D-07 EMin= 2.87869633D-04 Quartic linear search produced a step of 0.05595. Iteration 1 RMS(Cart)= 0.00470120 RMS(Int)= 0.00002813 Iteration 2 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000928 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000928 Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.25655 -0.00177 -0.00000 0.00000 0.00000 7.25655 R2 1.81958 -0.00001 0.00000 -0.00003 -0.00003 1.81955 R3 1.82794 -0.00128 -0.00151 -0.00005 -0.00155 1.82638 R4 1.82060 -0.00010 0.00001 -0.00017 -0.00016 1.82044 R5 1.82059 -0.00009 0.00001 -0.00016 -0.00015 1.82044 R6 5.43015 -0.00049 0.00153 -0.00027 0.00127 5.43142 A1 1.82930 0.00000 -0.00001 0.00038 0.00036 1.82966 A2 1.83786 0.00002 -0.00002 0.00014 0.00010 1.83796 A3 2.01852 -0.00002 0.00036 -0.00593 -0.00558 2.01294 A4 2.01521 0.00000 0.00017 -0.00250 -0.00234 2.01287 A5 3.09422 -0.00003 -0.00037 0.00491 0.00454 3.09876 A6 3.13930 0.00001 -0.00014 0.00145 0.00131 3.14060 D1 2.06300 -0.00001 -0.00000 -0.00712 -0.00714 2.05586 D2 -2.05336 0.00001 0.00051 -0.01561 -0.01509 -2.06845 D3 2.24900 -0.00000 0.00058 -0.00960 -0.00902 2.23998 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000154 0.000300 YES Maximum Displacement 0.008759 0.001800 NO RMS Displacement 0.004701 0.001200 NO Predicted change in Energy=-6.188888D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.076040 -0.126782 -0.611209 2 8 0 0.069401 0.112699 3.218555 3 1 0 0.951064 0.075577 3.604962 4 1 0 -0.344255 0.892992 3.603330 5 1 0 -0.578695 -0.934676 -0.758703 6 1 0 -0.023517 -0.040073 0.349940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.840000 0.000000 3 H 4.344190 0.963337 0.000000 4 H 4.344447 0.963338 1.531673 0.000000 5 H 0.962865 4.163605 4.733112 4.735257 0.000000 6 H 0.966480 2.874183 3.399758 3.399710 1.528930 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.3977250 3.7268403 3.7248585 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.0506993379 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= 78 RedAO= T EigKep= 2.15D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002547 0.002281 0.002737 Rot= 1.000000 -0.000283 0.000014 -0.000217 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923297872 A.U. after 7 cycles NFock= 7 Conv=0.92D-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 0.000079578 0.000127406 0.002232755 2 8 -0.000068051 -0.000115768 -0.002228129 3 1 -0.000013305 -0.000008598 -0.000008125 4 1 -0.000004133 -0.000016936 -0.000008882 5 1 0.000001606 0.000006440 0.000001704 6 1 0.000004305 0.000007456 0.000010677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232755 RMS 0.000745031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001497770 RMS 0.000473615 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.00D-07 DEPred=-6.19D-07 R= 9.70D-01 Trust test= 9.70D-01 RLast= 2.06D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08836 R2 -0.01591 0.55538 R3 0.12175 -0.00659 0.25479 R4 -0.00433 -0.00048 -0.00743 0.55238 R5 -0.00512 -0.00284 -0.00755 0.00630 0.55279 R6 -0.05712 0.00110 -0.10038 -0.00152 -0.00135 A1 0.01672 0.02237 0.02170 0.00397 0.00396 A2 -0.00418 -0.00701 0.00517 0.00238 0.00350 A3 0.00088 -0.00227 0.00053 0.00002 -0.00055 A4 0.00078 -0.00121 0.00072 -0.00169 -0.00083 A5 -0.00406 0.00039 -0.00765 0.00105 0.00132 A6 0.00034 0.00002 0.00051 0.00047 0.00028 D1 0.00009 -0.00020 -0.00002 -0.00380 -0.00420 D2 -0.00027 0.00024 -0.00034 0.00386 0.00431 D3 -0.00092 0.00189 -0.00116 -0.00151 -0.00191 R6 A1 A2 A3 A4 R6 0.07440 A1 -0.00630 0.15554 A2 -0.00156 -0.00272 0.14374 A3 -0.00031 -0.00353 -0.00728 0.02182 A4 -0.00045 -0.00391 -0.00793 0.00932 0.00938 A5 0.00492 -0.00168 0.00095 -0.00058 0.00049 A6 -0.00026 0.00010 -0.00047 -0.00106 0.00128 D1 0.00035 -0.00464 -0.00724 0.00165 0.00025 D2 -0.00014 0.00460 0.00711 -0.00141 -0.00070 D3 0.00070 -0.00054 -0.00036 -0.01391 -0.00762 A5 A6 D1 D2 D3 A5 0.00428 A6 0.00001 0.00262 D1 -0.00068 -0.00070 0.00219 D2 0.00068 0.00019 -0.00181 0.00212 D3 0.00107 -0.00048 0.00022 -0.00008 0.01208 ITU= 0 1 0 Eigenvalues --- 0.00028 0.00082 0.00152 0.00409 0.00590 Eigenvalues --- 0.11265 0.15079 0.26907 0.54603 0.55580 Eigenvalues --- 0.560401000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.81461247D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.31226 0.68774 Iteration 1 RMS(Cart)= 0.00435643 RMS(Int)= 0.00002223 Iteration 2 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000373 Iteration 1 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.25655 -0.00150 -0.00000 0.00000 -0.00000 7.25655 R2 1.81955 -0.00001 0.00002 -0.00003 -0.00001 1.81954 R3 1.82638 -0.00074 0.00107 -0.00105 0.00002 1.82641 R4 1.82044 -0.00002 0.00011 -0.00015 -0.00004 1.82040 R5 1.82044 -0.00002 0.00010 -0.00014 -0.00004 1.82041 R6 5.43142 -0.00075 -0.00088 0.00125 0.00039 5.43180 A1 1.82966 -0.00000 -0.00025 0.00015 -0.00010 1.82956 A2 1.83796 0.00001 -0.00007 0.00022 0.00014 1.83810 A3 2.01294 -0.00000 0.00384 -0.00017 0.00367 2.01660 A4 2.01287 -0.00000 0.00161 0.00195 0.00355 2.01643 A5 3.09876 -0.00006 -0.00312 -0.00339 -0.00651 3.09225 A6 3.14060 -0.00000 -0.00090 0.00194 0.00104 3.14165 D1 2.05586 -0.00001 0.00491 -0.00291 0.00199 2.05786 D2 -2.06845 0.00001 0.01038 -0.00031 0.01007 -2.05837 D3 2.23998 0.00000 0.00621 0.00136 0.00757 2.24755 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007041 0.001800 NO RMS Displacement 0.004356 0.001200 NO Predicted change in Energy=-6.774403D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.075555 -0.128355 -0.613153 2 8 0 0.070808 0.113943 3.216398 3 1 0 0.950645 0.075663 3.606784 4 1 0 -0.346239 0.890688 3.604621 5 1 0 -0.581910 -0.934909 -0.755198 6 1 0 -0.019791 -0.037292 0.347423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.840000 0.000000 3 H 4.347710 0.963317 0.000000 4 H 4.347567 0.963317 1.531724 0.000000 5 H 0.962860 4.159292 4.732533 4.732481 0.000000 6 H 0.966493 2.874387 3.402637 3.402507 1.528878 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.6689724 3.7265444 3.7245031 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.0501332822 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= 78 RedAO= T EigKep= 2.16D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000939 -0.001567 -0.002719 Rot= 1.000000 0.000258 -0.000060 0.000130 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923297946 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 0.000087560 0.000144798 0.002247597 2 8 -0.000082447 -0.000136248 -0.002238591 3 1 -0.000000640 -0.000002509 -0.000002028 4 1 -0.000002016 -0.000002009 -0.000001754 5 1 -0.000000015 0.000000084 -0.000000279 6 1 -0.000002442 -0.000004115 -0.000004945 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247597 RMS 0.000749705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001501340 RMS 0.000474653 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.36D-08 DEPred=-6.77D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.53D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08789 R2 -0.01565 0.55528 R3 0.12102 -0.00607 0.25367 R4 -0.00364 -0.00094 -0.00603 0.55067 R5 -0.00446 -0.00330 -0.00622 0.00459 0.55108 R6 -0.05646 0.00097 -0.09929 -0.00171 -0.00152 A1 0.01668 0.02253 0.02168 0.00428 0.00429 A2 -0.00370 -0.00647 0.00597 0.00462 0.00570 A3 0.00087 -0.00231 0.00050 -0.00007 -0.00065 A4 0.00089 -0.00110 0.00093 -0.00124 -0.00039 A5 -0.00402 0.00031 -0.00752 0.00065 0.00093 A6 0.00032 0.00009 0.00047 0.00073 0.00054 D1 0.00045 -0.00011 0.00066 -0.00344 -0.00385 D2 -0.00055 0.00011 -0.00090 0.00338 0.00386 D3 -0.00054 0.00192 -0.00049 -0.00139 -0.00179 R6 A1 A2 A3 A4 R6 0.07359 A1 -0.00633 0.15569 A2 -0.00220 -0.00313 0.14210 A3 -0.00024 -0.00357 -0.00703 0.02184 A4 -0.00058 -0.00399 -0.00817 0.00937 0.00936 A5 0.00501 -0.00155 0.00154 -0.00063 0.00060 A6 -0.00027 0.00007 -0.00070 -0.00104 0.00124 D1 0.00006 -0.00466 -0.00725 0.00170 0.00028 D2 0.00006 0.00464 0.00709 -0.00146 -0.00074 D3 0.00032 -0.00049 -0.00057 -0.01389 -0.00765 A5 A6 D1 D2 D3 A5 0.00417 A6 0.00007 0.00259 D1 -0.00056 -0.00071 0.00229 D2 0.00056 0.00020 -0.00195 0.00228 D3 0.00118 -0.00048 0.00019 -0.00010 0.01197 ITU= 0 0 1 0 Eigenvalues --- 0.00028 0.00078 0.00152 0.00399 0.00590 Eigenvalues --- 0.11176 0.15080 0.26720 0.54602 0.55363 Eigenvalues --- 0.559091000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.49003139D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.63829 0.15880 0.20290 Iteration 1 RMS(Cart)= 0.00103258 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000106 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 7.25655 -0.00150 -0.00000 0.00000 0.00000 7.25655 R2 1.81954 -0.00000 0.00001 -0.00001 -0.00000 1.81954 R3 1.82641 -0.00075 0.00031 -0.00032 -0.00001 1.82640 R4 1.82040 -0.00000 0.00005 -0.00005 -0.00000 1.82040 R5 1.82041 -0.00000 0.00004 -0.00005 -0.00000 1.82040 R6 5.43180 -0.00075 -0.00040 0.00027 -0.00012 5.43168 A1 1.82956 0.00000 -0.00004 0.00007 0.00003 1.82959 A2 1.83810 0.00000 -0.00007 0.00009 0.00002 1.83812 A3 2.01660 -0.00000 -0.00019 -0.00031 -0.00050 2.01610 A4 2.01643 -0.00000 -0.00081 0.00037 -0.00044 2.01599 A5 3.09225 -0.00004 0.00143 0.00059 0.00203 3.09428 A6 3.14165 0.00000 -0.00064 0.00070 0.00006 3.14171 D1 2.05786 -0.00000 0.00073 0.00023 0.00096 2.05881 D2 -2.05837 0.00000 -0.00058 0.00029 -0.00030 -2.05867 D3 2.24755 -0.00000 -0.00091 -0.00006 -0.00097 2.24658 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002191 0.001800 NO RMS Displacement 0.001033 0.001200 YES Predicted change in Energy=-2.086502D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.075355 -0.128176 -0.612731 2 8 0 0.070731 0.113793 3.216852 3 1 0 0.950864 0.076042 3.606618 4 1 0 -0.346111 0.890944 3.604481 5 1 0 -0.581764 -0.934415 -0.756357 6 1 0 -0.020405 -0.038450 0.348013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.840000 0.000000 3 H 4.347153 0.963316 0.000000 4 H 4.347044 0.963316 1.531736 0.000000 5 H 0.962859 4.160635 4.733448 4.733326 0.000000 6 H 0.966488 2.874321 3.402202 3.402123 1.528892 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.6649866 3.7265185 3.7244774 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.0501045467 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= 78 RedAO= T EigKep= 2.16D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000217 0.000167 0.000580 Rot= 1.000000 -0.000028 0.000026 0.000010 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923297948 A.U. after 6 cycles NFock= 6 Conv=0.24D-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 0.000084985 0.000140729 0.002242310 2 8 -0.000084690 -0.000140570 -0.002241871 3 1 -0.000000802 -0.000000455 -0.000000694 4 1 -0.000000208 -0.000000872 -0.000000355 5 1 -0.000000006 -0.000000036 -0.000000164 6 1 0.000000722 0.000001204 0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.002242310 RMS 0.000749367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001499773 RMS 0.000474162 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.39D-09 DEPred=-2.09D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.55D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08774 R2 -0.01545 0.55519 R3 0.12083 -0.00566 0.25355 R4 -0.00327 -0.00135 -0.00538 0.54895 R5 -0.00400 -0.00368 -0.00536 0.00292 0.54948 R6 -0.05649 0.00081 -0.09947 -0.00179 -0.00172 A1 0.01666 0.02264 0.02166 0.00452 0.00455 A2 -0.00373 -0.00603 0.00596 0.00723 0.00813 A3 0.00096 -0.00233 0.00071 -0.00023 -0.00077 A4 0.00108 -0.00098 0.00135 -0.00073 0.00013 A5 -0.00408 0.00026 -0.00775 0.00107 0.00119 A6 0.00023 0.00013 0.00030 0.00090 0.00071 D1 0.00072 -0.00002 0.00126 -0.00305 -0.00344 D2 -0.00080 0.00000 -0.00146 0.00294 0.00338 D3 -0.00035 0.00195 -0.00009 -0.00108 -0.00150 R6 A1 A2 A3 A4 R6 0.07378 A1 -0.00643 0.15579 A2 -0.00224 -0.00382 0.13905 A3 -0.00033 -0.00358 -0.00662 0.02187 A4 -0.00081 -0.00411 -0.00874 0.00953 0.00937 A5 0.00525 -0.00164 0.00055 -0.00068 0.00016 A6 -0.00022 0.00004 -0.00088 -0.00104 0.00120 D1 -0.00023 -0.00478 -0.00758 0.00187 0.00035 D2 0.00036 0.00477 0.00742 -0.00164 -0.00083 D3 0.00016 -0.00054 -0.00114 -0.01381 -0.00774 A5 A6 D1 D2 D3 A5 0.00409 A6 0.00011 0.00256 D1 -0.00102 -0.00074 0.00243 D2 0.00101 0.00025 -0.00212 0.00248 D3 0.00083 -0.00048 0.00012 -0.00005 0.01181 ITU= 0 0 0 1 0 Eigenvalues --- 0.00028 0.00079 0.00154 0.00371 0.00567 Eigenvalues --- 0.11021 0.15084 0.26742 0.54603 0.55085 Eigenvalues --- 0.558561000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.43328139D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.72352 0.31117 -0.03133 -0.00336 Iteration 1 RMS(Cart)= 0.00039161 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.25655 -0.00150 -0.00000 0.00000 -0.00000 7.25655 R2 1.81954 0.00000 0.00000 0.00000 0.00000 1.81954 R3 1.82640 -0.00075 -0.00000 0.00000 0.00000 1.82640 R4 1.82040 -0.00000 -0.00000 -0.00000 -0.00000 1.82040 R5 1.82040 -0.00000 -0.00000 -0.00000 -0.00000 1.82040 R6 5.43168 -0.00075 0.00005 -0.00001 0.00005 5.43173 A1 1.82959 0.00000 -0.00001 0.00000 -0.00001 1.82959 A2 1.83812 -0.00000 -0.00000 0.00001 0.00001 1.83813 A3 2.01610 -0.00000 0.00025 -0.00004 0.00021 2.01631 A4 2.01599 -0.00000 0.00024 0.00010 0.00034 2.01633 A5 3.09428 -0.00005 -0.00077 0.00006 -0.00071 3.09356 A6 3.14171 -0.00000 0.00002 -0.00010 -0.00007 3.14164 D1 2.05881 -0.00000 -0.00022 -0.00005 -0.00027 2.05855 D2 -2.05867 0.00000 0.00038 0.00001 0.00039 -2.05828 D3 2.24658 -0.00000 0.00050 0.00003 0.00054 2.24711 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000753 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-6.922010D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.84 -DE/DX = -0.0015 ! ! R2 R(1,5) 0.9629 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9665 -DE/DX = -0.0007 ! ! R4 R(2,3) 0.9633 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9633 -DE/DX = 0.0 ! ! R6 R(2,6) 2.8743 -DE/DX = -0.0007 ! ! A1 A(5,1,6) 104.828 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3168 -DE/DX = 0.0 ! ! A3 A(3,2,6) 115.5139 -DE/DX = 0.0 ! ! A4 A(4,2,6) 115.5078 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 177.289 -DE/DX = 0.0 ! ! A6 L(1,6,2,5,-2) 180.0066 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 117.9613 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -117.9533 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 128.7194 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01080071 RMS(Int)= 0.00844720 Iteration 2 RMS(Cart)= 0.00000788 RMS(Int)= 0.00844720 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00844720 Iteration 1 RMS(Cart)= 0.00359595 RMS(Int)= 0.00281316 Iteration 2 RMS(Cart)= 0.00119744 RMS(Int)= 0.00310994 Iteration 3 RMS(Cart)= 0.00039877 RMS(Int)= 0.00332227 Iteration 4 RMS(Cart)= 0.00013280 RMS(Int)= 0.00340278 Iteration 5 RMS(Cart)= 0.00004423 RMS(Int)= 0.00343057 Iteration 6 RMS(Cart)= 0.00001473 RMS(Int)= 0.00343993 Iteration 7 RMS(Cart)= 0.00000491 RMS(Int)= 0.00344306 Iteration 8 RMS(Cart)= 0.00000163 RMS(Int)= 0.00344410 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00344445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.077265 -0.131348 -0.629936 2 8 0 0.072252 0.116301 3.229236 3 1 0 0.952562 0.078727 3.618618 4 1 0 -0.344460 0.893644 3.616617 5 1 0 -0.583748 -0.937582 -0.773324 6 1 0 -0.021382 -0.040004 0.345664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.869999 0.000000 3 H 4.376630 0.963315 0.000000 4 H 4.376667 0.963315 1.531783 0.000000 5 H 0.962860 4.190644 4.762593 4.762586 0.000000 6 H 0.981459 2.889324 3.416855 3.416901 1.540791 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.7095788 3.6707696 3.6687729 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.8814562015 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= 78 RedAO= T EigKep= 2.21D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001303 -0.002185 -0.003196 Rot= 1.000000 0.000334 -0.000200 0.000012 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922967530 A.U. after 8 cycles NFock= 8 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 0.001230762 0.001997794 0.015818961 2 8 -0.000085896 -0.000142517 -0.002245500 3 1 -0.000005655 0.000005436 0.000007433 4 1 0.000007228 -0.000002790 0.000007466 5 1 -0.000110749 -0.000175258 0.000409010 6 1 -0.001035691 -0.001682665 -0.013997369 ------------------------------------------------------------------- Cartesian Forces: Max 0.015818961 RMS 0.005059953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010173801 RMS 0.003248107 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 0.08774 R2 -0.01545 0.55519 R3 0.12083 -0.00566 0.25355 R4 -0.00327 -0.00135 -0.00538 0.54895 R5 -0.00400 -0.00368 -0.00536 0.00292 0.54948 R6 -0.05649 0.00081 -0.09947 -0.00179 -0.00172 A1 0.01666 0.02264 0.02166 0.00452 0.00455 A2 -0.00373 -0.00603 0.00596 0.00723 0.00813 A3 0.00096 -0.00233 0.00071 -0.00023 -0.00077 A4 0.00108 -0.00098 0.00135 -0.00073 0.00013 A5 -0.00408 0.00026 -0.00775 0.00107 0.00119 A6 0.00023 0.00013 0.00030 0.00090 0.00071 D1 0.00072 -0.00002 0.00126 -0.00305 -0.00344 D2 -0.00080 0.00000 -0.00146 0.00294 0.00338 D3 -0.00035 0.00195 -0.00009 -0.00108 -0.00150 R6 A1 A2 A3 A4 R6 0.07378 A1 -0.00643 0.15579 A2 -0.00224 -0.00382 0.13905 A3 -0.00033 -0.00358 -0.00662 0.02187 A4 -0.00081 -0.00411 -0.00874 0.00953 0.00937 A5 0.00525 -0.00164 0.00055 -0.00068 0.00016 A6 -0.00022 0.00004 -0.00088 -0.00104 0.00120 D1 -0.00023 -0.00478 -0.00758 0.00187 0.00035 D2 0.00036 0.00477 0.00742 -0.00164 -0.00083 D3 0.00016 -0.00054 -0.00114 -0.01381 -0.00774 A5 A6 D1 D2 D3 A5 0.00409 A6 0.00011 0.00256 D1 -0.00102 -0.00074 0.00243 D2 0.00101 0.00025 -0.00212 0.00248 D3 0.00083 -0.00048 0.00012 -0.00005 0.01181 ITU= 0 Eigenvalues --- 0.00028 0.00079 0.00154 0.00371 0.00567 Eigenvalues --- 0.11021 0.15084 0.26741 0.54603 0.55085 Eigenvalues --- 0.558561000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.79625698D-04 EMin= 2.78766971D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00964072 RMS(Int)= 0.00005505 Iteration 2 RMS(Cart)= 0.00005717 RMS(Int)= 0.00001180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001180 Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.31324 -0.00619 0.00000 0.00000 0.00000 7.31324 R2 1.81954 0.00014 0.00000 -0.00003 -0.00003 1.81951 R3 1.85469 -0.01017 0.00000 -0.02685 -0.02682 1.82787 R4 1.82040 -0.00000 0.00000 -0.00020 -0.00020 1.82020 R5 1.82040 -0.00000 0.00000 -0.00021 -0.00021 1.82019 R6 5.46003 0.00396 0.00000 0.02750 0.02754 5.48757 A1 1.82959 -0.00079 0.00000 -0.00038 -0.00038 1.82921 A2 1.83821 0.00001 0.00000 0.00087 0.00086 1.83907 A3 2.01630 0.00000 0.00000 0.00025 0.00024 2.01654 A4 2.01636 0.00002 0.00000 0.00589 0.00588 2.02224 A5 3.09537 0.00026 0.00000 -0.01041 -0.01041 3.08496 A6 3.14164 -0.00000 0.00000 0.00190 0.00190 3.14353 D1 2.05864 0.00003 0.00000 -0.00854 -0.00854 2.05010 D2 -2.05837 -0.00003 0.00000 0.00037 0.00037 -2.05800 D3 2.24718 0.00003 0.00000 0.00539 0.00540 2.25258 Item Value Threshold Converged? Maximum Force 0.007083 0.000450 NO RMS Force 0.002682 0.000300 NO Maximum Displacement 0.028481 0.001800 NO RMS Displacement 0.009632 0.001200 NO Predicted change in Energy=-1.900907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.078409 -0.131860 -0.629949 2 8 0 0.072013 0.118426 3.229018 3 1 0 0.951318 0.075941 3.619902 4 1 0 -0.344954 0.892673 3.622009 5 1 0 -0.583656 -0.940335 -0.764697 6 1 0 -0.018354 -0.035108 0.330592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.870000 0.000000 3 H 4.377757 0.963209 0.000000 4 H 4.381764 0.963203 1.532114 0.000000 5 H 0.962841 4.183376 4.755384 4.760261 0.000000 6 H 0.967268 2.903896 3.431058 3.435239 1.529268 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.8025384 3.6701146 3.6680636 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.9401074465 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= 78 RedAO= T EigKep= 2.18D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001313 -0.000129 -0.000159 Rot= 1.000000 0.000229 -0.000077 0.000067 Ang= 0.03 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.923171602 A.U. after 9 cycles NFock= 9 Conv=0.15D-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 0.000177991 0.000263732 0.003056576 2 8 -0.000149030 -0.000276149 -0.002321296 3 1 0.000043301 0.000062981 0.000080794 4 1 0.000030476 0.000071797 0.000067637 5 1 -0.000027086 -0.000036871 -0.000011518 6 1 -0.000075652 -0.000085489 -0.000872193 ------------------------------------------------------------------- Cartesian Forces: Max 0.003056576 RMS 0.000934814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001745583 RMS 0.000576352 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= -2.04D-04 DEPred=-1.90D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 4.7036D-01 1.2468D-01 Trust test= 1.07D+00 RLast= 4.16D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08340 R2 -0.01485 0.55516 R3 0.11250 -0.00448 0.23758 R4 -0.00241 -0.00136 -0.00366 0.54896 R5 -0.00311 -0.00369 -0.00357 0.00294 0.54950 R6 -0.05292 0.00024 -0.09266 -0.00264 -0.00260 A1 0.01671 0.02272 0.02182 0.00468 0.00471 A2 -0.00635 -0.00596 0.00076 0.00720 0.00811 A3 0.00083 -0.00232 0.00045 -0.00022 -0.00076 A4 0.00047 -0.00096 0.00015 -0.00073 0.00013 A5 -0.00350 0.00021 -0.00661 0.00101 0.00113 A6 0.00007 0.00014 -0.00003 0.00090 0.00071 D1 0.00011 -0.00000 0.00006 -0.00305 -0.00344 D2 -0.00009 -0.00002 -0.00006 0.00294 0.00338 D3 -0.00052 0.00196 -0.00042 -0.00108 -0.00151 R6 A1 A2 A3 A4 R6 0.07095 A1 -0.00660 0.15594 A2 0.00033 -0.00428 0.13906 A3 -0.00021 -0.00360 -0.00665 0.02187 A4 -0.00022 -0.00421 -0.00876 0.00952 0.00936 A5 0.00473 -0.00160 0.00072 -0.00067 0.00020 A6 -0.00006 0.00001 -0.00088 -0.00104 0.00120 D1 0.00036 -0.00488 -0.00759 0.00186 0.00035 D2 -0.00033 0.00489 0.00744 -0.00164 -0.00083 D3 0.00032 -0.00058 -0.00113 -0.01381 -0.00774 A5 A6 D1 D2 D3 A5 0.00403 A6 0.00013 0.00257 D1 -0.00098 -0.00074 0.00242 D2 0.00096 0.00025 -0.00211 0.00247 D3 0.00084 -0.00048 0.00012 -0.00005 0.01181 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00079 0.00154 0.00371 0.00568 Eigenvalues --- 0.11040 0.15035 0.25190 0.54603 0.55080 Eigenvalues --- 0.558571000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.66097447D-07 EMin= 2.78781448D-04 Quartic linear search produced a step of 0.06201. Iteration 1 RMS(Cart)= 0.00673327 RMS(Int)= 0.00005243 Iteration 2 RMS(Cart)= 0.00004208 RMS(Int)= 0.00001471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001471 Iteration 1 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.31324 -0.00175 0.00000 0.00000 -0.00000 7.31324 R2 1.81951 0.00005 -0.00000 0.00005 0.00004 1.81955 R3 1.82787 -0.00131 -0.00166 -0.00011 -0.00173 1.82614 R4 1.82020 0.00007 -0.00001 0.00015 0.00014 1.82034 R5 1.82019 0.00007 -0.00001 0.00017 0.00015 1.82034 R6 5.48757 -0.00043 0.00171 -0.00079 0.00096 5.48853 A1 1.82921 0.00001 -0.00002 0.00055 0.00053 1.82973 A2 1.83907 -0.00009 0.00005 -0.00096 -0.00092 1.83815 A3 2.01654 0.00005 0.00001 -0.00071 -0.00071 2.01583 A4 2.02224 0.00002 0.00036 -0.00489 -0.00453 2.01771 A5 3.08496 -0.00002 -0.00065 0.01157 0.01093 3.09588 A6 3.14353 -0.00001 0.00012 -0.00188 -0.00176 3.14177 D1 2.05010 0.00004 -0.00053 0.01635 0.01581 2.06591 D2 -2.05800 -0.00003 0.00002 0.00731 0.00735 -2.05065 D3 2.25258 0.00000 0.00033 -0.00542 -0.00508 2.24750 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000172 0.000300 YES Maximum Displacement 0.013421 0.001800 NO RMS Displacement 0.006732 0.001200 NO Predicted change in Energy=-8.662458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.075409 -0.132074 -0.627462 2 8 0 0.072659 0.116484 3.231708 3 1 0 0.953108 0.080535 3.620851 4 1 0 -0.345620 0.892574 3.619835 5 1 0 -0.586134 -0.935572 -0.771199 6 1 0 -0.020646 -0.042209 0.333143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.869999 0.000000 3 H 4.376210 0.963284 0.000000 4 H 4.377493 0.963284 1.531700 0.000000 5 H 0.962864 4.190954 4.763596 4.762472 0.000000 6 H 0.966352 2.904404 3.431077 3.432458 1.528870 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.7721953 3.6698884 3.6678471 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.9427027224 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= 78 RedAO= T EigKep= 2.17D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.003680 -0.000757 0.003429 Rot= 1.000000 -0.000129 0.000242 0.000215 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923172417 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 0.000074491 0.000131323 0.002155515 2 8 -0.000099261 -0.000163053 -0.002202093 3 1 0.000016324 0.000003544 0.000015768 4 1 -0.000001836 0.000017026 0.000014073 5 1 0.000001313 -0.000002198 0.000000745 6 1 0.000008970 0.000013358 0.000015992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002202093 RMS 0.000728630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001447619 RMS 0.000457806 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.15D-07 DEPred=-8.66D-07 R= 9.40D-01 Trust test= 9.40D-01 RLast= 2.19D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08956 R2 -0.01507 0.55509 R3 0.12234 -0.00452 0.25210 R4 -0.00001 -0.00186 0.00174 0.54784 R5 -0.00086 -0.00418 0.00154 0.00181 0.54836 R6 -0.05787 0.00027 -0.10001 -0.00531 -0.00513 A1 0.01658 0.02272 0.02162 0.00463 0.00466 A2 -0.01294 -0.00471 -0.01360 0.00967 0.01061 A3 -0.00172 -0.00202 -0.00444 -0.00015 -0.00066 A4 -0.00283 -0.00048 -0.00650 -0.00020 0.00070 A5 -0.00368 0.00013 -0.00657 0.00051 0.00064 A6 0.00002 0.00018 -0.00025 0.00107 0.00087 D1 -0.00374 0.00051 -0.00755 -0.00265 -0.00299 D2 0.00382 -0.00057 0.00775 0.00242 0.00282 D3 -0.00130 0.00207 -0.00202 -0.00095 -0.00137 R6 A1 A2 A3 A4 R6 0.07466 A1 -0.00650 0.15593 A2 0.00743 -0.00413 0.13379 A3 0.00223 -0.00355 -0.00652 0.02237 A4 0.00308 -0.00415 -0.00967 0.00994 0.00951 A5 0.00471 -0.00160 0.00197 -0.00037 0.00068 A6 0.00005 0.00001 -0.00128 -0.00112 0.00106 D1 0.00414 -0.00481 -0.00813 0.00246 0.00072 D2 -0.00421 0.00481 0.00826 -0.00219 -0.00111 D3 0.00112 -0.00056 -0.00136 -0.01372 -0.00771 A5 A6 D1 D2 D3 A5 0.00394 A6 0.00017 0.00255 D1 -0.00047 -0.00088 0.00306 D2 0.00042 0.00040 -0.00265 0.00291 D3 0.00096 -0.00051 0.00020 -0.00011 0.01181 ITU= 0 1 0 Eigenvalues --- 0.00028 0.00079 0.00154 0.00376 0.00561 Eigenvalues --- 0.10829 0.15113 0.26771 0.54600 0.54866 Eigenvalues --- 0.558701000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.03496836D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.22120 0.77880 Iteration 1 RMS(Cart)= 0.00581106 RMS(Int)= 0.00003728 Iteration 2 RMS(Cart)= 0.00003277 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000518 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.31324 -0.00145 0.00000 0.00000 0.00000 7.31324 R2 1.81955 0.00000 -0.00003 0.00004 0.00001 1.81956 R3 1.82614 -0.00071 0.00135 -0.00133 0.00002 1.82616 R4 1.82034 0.00002 -0.00011 0.00014 0.00003 1.82037 R5 1.82034 0.00002 -0.00012 0.00015 0.00003 1.82037 R6 5.48853 -0.00073 -0.00075 0.00140 0.00065 5.48918 A1 1.82973 -0.00000 -0.00041 0.00026 -0.00015 1.82958 A2 1.83815 -0.00001 0.00072 -0.00076 -0.00006 1.83809 A3 2.01583 0.00001 0.00055 0.00425 0.00480 2.02063 A4 2.01771 0.00000 0.00353 -0.00041 0.00311 2.02082 A5 3.09588 -0.00007 -0.00851 -0.00119 -0.00970 3.08618 A6 3.14177 0.00000 0.00137 -0.00165 -0.00028 3.14150 D1 2.06591 -0.00000 -0.01231 0.00049 -0.01183 2.05408 D2 -2.05065 -0.00000 -0.00572 0.00313 -0.00258 -2.05323 D3 2.24750 0.00000 0.00396 0.00472 0.00867 2.25617 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.011934 0.001800 NO RMS Displacement 0.005810 0.001200 NO Predicted change in Energy=-1.018573D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.077744 -0.132314 -0.629956 2 8 0 0.073407 0.118151 3.228971 3 1 0 0.951526 0.077197 3.622894 4 1 0 -0.345477 0.891971 3.620995 5 1 0 -0.585009 -0.939372 -0.765801 6 1 0 -0.018746 -0.035894 0.329773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.870000 0.000000 3 H 4.380642 0.963299 0.000000 4 H 4.380802 0.963299 1.531691 0.000000 5 H 0.962868 4.184503 4.759726 4.759745 0.000000 6 H 0.966363 2.904750 3.434947 3.435088 1.528793 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.9932878 3.6696948 3.6676285 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.9420585804 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= 78 RedAO= T EigKep= 2.18D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002644 0.000194 -0.003464 Rot= 1.000000 0.000144 -0.000304 -0.000264 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923172529 A.U. after 7 cycles NFock= 7 Conv=0.65D-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 0.000086991 0.000144858 0.002167295 2 8 -0.000086074 -0.000142314 -0.002173491 3 1 0.000003904 -0.000000278 0.000002350 4 1 -0.000001876 0.000003384 0.000002276 5 1 -0.000000165 -0.000000649 -0.000000679 6 1 -0.000002780 -0.000005001 0.000002249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002173491 RMS 0.000725623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001450126 RMS 0.000458434 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.12D-07 DEPred=-1.02D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.87D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08914 R2 -0.01523 0.55502 R3 0.12174 -0.00454 0.25123 R4 -0.00071 -0.00230 0.00118 0.54599 R5 -0.00154 -0.00460 0.00103 -0.00002 0.54656 R6 -0.05752 0.00029 -0.09949 -0.00501 -0.00485 A1 0.01652 0.02269 0.02188 0.00414 0.00420 A2 -0.01150 -0.00374 -0.01208 0.01318 0.01410 A3 -0.00206 -0.00174 -0.00485 0.00039 -0.00011 A4 -0.00271 -0.00011 -0.00629 0.00076 0.00167 A5 -0.00343 0.00010 -0.00622 0.00058 0.00070 A6 0.00015 0.00020 -0.00009 0.00118 0.00098 D1 -0.00367 0.00094 -0.00740 -0.00157 -0.00190 D2 0.00371 -0.00100 0.00754 0.00132 0.00170 D3 -0.00106 0.00212 -0.00155 -0.00088 -0.00129 R6 A1 A2 A3 A4 R6 0.07437 A1 -0.00662 0.15607 A2 0.00663 -0.00293 0.12736 A3 0.00241 -0.00320 -0.00687 0.02305 A4 0.00295 -0.00364 -0.01099 0.01043 0.00968 A5 0.00455 -0.00159 0.00175 -0.00072 0.00042 A6 -0.00003 0.00003 -0.00158 -0.00120 0.00093 D1 0.00404 -0.00422 -0.00951 0.00303 0.00096 D2 -0.00408 0.00421 0.00972 -0.00278 -0.00134 D3 0.00088 -0.00043 -0.00152 -0.01365 -0.00769 A5 A6 D1 D2 D3 A5 0.00402 A6 0.00020 0.00254 D1 -0.00080 -0.00101 0.00337 D2 0.00074 0.00054 -0.00296 0.00321 D3 0.00100 -0.00054 0.00026 -0.00015 0.01180 ITU= 0 0 1 0 Eigenvalues --- 0.00027 0.00074 0.00154 0.00377 0.00559 Eigenvalues --- 0.10684 0.15115 0.26680 0.54503 0.54620 Eigenvalues --- 0.558511000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.90859594D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.70768 0.17320 0.11912 Iteration 1 RMS(Cart)= 0.00164406 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 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 7.31324 -0.00145 -0.00000 0.00000 0.00000 7.31324 R2 1.81956 0.00000 -0.00001 0.00001 -0.00000 1.81955 R3 1.82616 -0.00072 0.00020 -0.00020 0.00000 1.82616 R4 1.82037 0.00000 -0.00003 0.00003 0.00001 1.82038 R5 1.82037 0.00000 -0.00003 0.00003 0.00001 1.82038 R6 5.48918 -0.00072 -0.00031 0.00007 -0.00024 5.48894 A1 1.82958 0.00000 -0.00002 0.00007 0.00005 1.82963 A2 1.83809 -0.00000 0.00013 -0.00013 -0.00000 1.83809 A3 2.02063 0.00000 -0.00132 0.00064 -0.00068 2.01995 A4 2.02082 -0.00000 -0.00037 -0.00043 -0.00080 2.02002 A5 3.08618 -0.00005 0.00153 0.00170 0.00323 3.08941 A6 3.14150 0.00000 0.00029 -0.00019 0.00010 3.14160 D1 2.05408 -0.00000 0.00158 -0.00069 0.00089 2.05496 D2 -2.05323 0.00000 -0.00012 -0.00106 -0.00118 -2.05441 D3 2.25617 -0.00000 -0.00193 0.00042 -0.00151 2.25467 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003528 0.001800 NO RMS Displacement 0.001644 0.001200 NO Predicted change in Energy=-6.567294D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.077579 -0.131924 -0.629294 2 8 0 0.073269 0.117905 3.229686 3 1 0 0.951827 0.077666 3.622709 4 1 0 -0.345151 0.892484 3.620715 5 1 0 -0.584548 -0.938738 -0.767668 6 1 0 -0.019860 -0.037655 0.330727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.870000 0.000000 3 H 4.379856 0.963302 0.000000 4 H 4.379907 0.963303 1.531694 0.000000 5 H 0.962867 4.186652 4.761191 4.761154 0.000000 6 H 0.966363 2.904624 3.434330 3.434384 1.528821 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.9880042 3.6696504 3.6675854 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.9419256773 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= 78 RedAO= T EigKep= 2.17D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000149 0.000392 0.000913 Rot= 1.000000 -0.000057 0.000025 -0.000013 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923172536 A.U. after 6 cycles NFock= 6 Conv=0.37D-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 0.000083630 0.000138977 0.002167290 2 8 -0.000086272 -0.000142499 -0.002172055 3 1 0.000001161 0.000000521 0.000001158 4 1 0.000000024 0.000001140 0.000001146 5 1 -0.000000078 -0.000000359 -0.000000283 6 1 0.000001535 0.000002219 0.000002744 ------------------------------------------------------------------- Cartesian Forces: Max 0.002172055 RMS 0.000725299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001450531 RMS 0.000458571 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.93D-09 DEPred=-6.57D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.01D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08839 R2 -0.01541 0.55494 R3 0.12077 -0.00462 0.25014 R4 -0.00183 -0.00275 -0.00014 0.54410 R5 -0.00264 -0.00504 -0.00026 -0.00186 0.54477 R6 -0.05706 0.00037 -0.09905 -0.00411 -0.00397 A1 0.01630 0.02263 0.02191 0.00358 0.00367 A2 -0.00971 -0.00293 -0.00973 0.01622 0.01712 A3 -0.00183 -0.00151 -0.00425 0.00083 0.00036 A4 -0.00220 0.00018 -0.00534 0.00148 0.00241 A5 -0.00381 -0.00010 -0.00677 -0.00006 0.00009 A6 0.00022 0.00020 -0.00002 0.00122 0.00101 D1 -0.00311 0.00129 -0.00633 -0.00064 -0.00096 D2 0.00314 -0.00136 0.00646 0.00041 0.00078 D3 -0.00098 0.00214 -0.00137 -0.00088 -0.00128 R6 A1 A2 A3 A4 R6 0.07418 A1 -0.00660 0.15610 A2 0.00534 -0.00177 0.12252 A3 0.00212 -0.00276 -0.00710 0.02358 A4 0.00249 -0.00311 -0.01192 0.01080 0.00981 A5 0.00505 -0.00186 0.00259 -0.00069 0.00046 A6 -0.00006 0.00003 -0.00178 -0.00128 0.00083 D1 0.00349 -0.00359 -0.01051 0.00351 0.00118 D2 -0.00354 0.00359 0.01076 -0.00325 -0.00154 D3 0.00083 -0.00037 -0.00155 -0.01357 -0.00766 A5 A6 D1 D2 D3 A5 0.00384 A6 0.00018 0.00253 D1 -0.00064 -0.00111 0.00368 D2 0.00061 0.00066 -0.00326 0.00349 D3 0.00094 -0.00056 0.00033 -0.00020 0.01179 ITU= 0 0 0 1 0 Eigenvalues --- 0.00027 0.00075 0.00153 0.00361 0.00550 Eigenvalues --- 0.10560 0.15116 0.26581 0.54155 0.54609 Eigenvalues --- 0.558411000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.35978865D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.74217 0.32593 -0.05441 -0.01369 Iteration 1 RMS(Cart)= 0.00069806 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000044 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 7.31324 -0.00145 -0.00000 0.00000 -0.00000 7.31324 R2 1.81955 0.00000 0.00000 -0.00000 0.00000 1.81956 R3 1.82616 -0.00072 -0.00002 0.00003 0.00000 1.82617 R4 1.82038 0.00000 0.00000 -0.00000 0.00000 1.82038 R5 1.82038 0.00000 0.00000 -0.00000 0.00000 1.82038 R6 5.48894 -0.00073 0.00012 -0.00003 0.00009 5.48903 A1 1.82963 0.00000 -0.00002 -0.00000 -0.00002 1.82962 A2 1.83809 -0.00000 -0.00002 0.00001 -0.00000 1.83808 A3 2.01995 0.00000 0.00049 -0.00001 0.00049 2.02044 A4 2.02002 -0.00000 0.00036 0.00006 0.00041 2.02044 A5 3.08941 -0.00005 -0.00134 0.00005 -0.00130 3.08812 A6 3.14160 0.00000 -0.00007 0.00010 0.00003 3.14162 D1 2.05496 -0.00000 -0.00082 -0.00001 -0.00083 2.05414 D2 -2.05441 0.00000 0.00023 0.00004 0.00028 -2.05414 D3 2.25467 -0.00000 0.00091 0.00004 0.00095 2.25562 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001406 0.001800 YES RMS Displacement 0.000698 0.001200 YES Predicted change in Energy=-2.029563D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.87 -DE/DX = -0.0015 ! ! R2 R(1,5) 0.9629 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9664 -DE/DX = -0.0007 ! ! R4 R(2,3) 0.9633 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9633 -DE/DX = 0.0 ! ! R6 R(2,6) 2.9046 -DE/DX = -0.0007 ! ! A1 A(5,1,6) 104.8302 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3147 -DE/DX = 0.0 ! ! A3 A(3,2,6) 115.7346 -DE/DX = 0.0 ! ! A4 A(4,2,6) 115.7389 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 177.0102 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0002 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 117.7408 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -117.7092 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 129.1829 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01083267 RMS(Int)= 0.00844619 Iteration 2 RMS(Cart)= 0.00000884 RMS(Int)= 0.00844619 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00844619 Iteration 1 RMS(Cart)= 0.00360559 RMS(Int)= 0.00281222 Iteration 2 RMS(Cart)= 0.00120035 RMS(Int)= 0.00310887 Iteration 3 RMS(Cart)= 0.00039965 RMS(Int)= 0.00332106 Iteration 4 RMS(Cart)= 0.00013306 RMS(Int)= 0.00340149 Iteration 5 RMS(Cart)= 0.00004430 RMS(Int)= 0.00342924 Iteration 6 RMS(Cart)= 0.00001475 RMS(Int)= 0.00343859 Iteration 7 RMS(Cart)= 0.00000491 RMS(Int)= 0.00344171 Iteration 8 RMS(Cart)= 0.00000164 RMS(Int)= 0.00344275 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00344310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.079633 -0.135099 -0.646595 2 8 0 0.074848 0.120480 3.241953 3 1 0 0.953456 0.080213 3.634868 4 1 0 -0.343498 0.895160 3.632865 5 1 0 -0.586486 -0.942075 -0.784449 6 1 0 -0.020728 -0.038942 0.328233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.899999 0.000000 3 H 4.409599 0.963304 0.000000 4 H 4.409630 0.963304 1.531741 0.000000 5 H 0.962868 4.216432 4.790288 4.790317 0.000000 6 H 0.981328 2.919644 3.449213 3.449249 1.540711 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 221.0448853 3.6151531 3.6131301 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.7747539015 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= 78 RedAO= T EigKep= 2.23D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001444 -0.002131 -0.003338 Rot= 1.000000 0.000332 -0.000217 -0.000009 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922846325 A.U. after 8 cycles NFock= 8 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 0.001272510 0.002064187 0.015736726 2 8 -0.000085748 -0.000141967 -0.002172134 3 1 -0.000005781 0.000006128 0.000007890 4 1 0.000007927 -0.000002650 0.000007875 5 1 -0.000109467 -0.000173264 0.000410219 6 1 -0.001079440 -0.001752435 -0.013990577 ------------------------------------------------------------------- Cartesian Forces: Max 0.015736726 RMS 0.005046745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010154607 RMS 0.003240030 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 0.08839 R2 -0.01541 0.55494 R3 0.12077 -0.00462 0.25014 R4 -0.00183 -0.00275 -0.00014 0.54410 R5 -0.00264 -0.00504 -0.00026 -0.00186 0.54477 R6 -0.05706 0.00037 -0.09905 -0.00411 -0.00397 A1 0.01630 0.02263 0.02191 0.00358 0.00367 A2 -0.00971 -0.00293 -0.00973 0.01622 0.01712 A3 -0.00183 -0.00151 -0.00425 0.00083 0.00036 A4 -0.00220 0.00018 -0.00534 0.00148 0.00241 A5 -0.00381 -0.00010 -0.00677 -0.00006 0.00009 A6 0.00022 0.00020 -0.00002 0.00122 0.00101 D1 -0.00311 0.00129 -0.00633 -0.00064 -0.00096 D2 0.00314 -0.00136 0.00646 0.00041 0.00078 D3 -0.00098 0.00214 -0.00137 -0.00088 -0.00128 R6 A1 A2 A3 A4 R6 0.07418 A1 -0.00660 0.15610 A2 0.00534 -0.00177 0.12252 A3 0.00212 -0.00276 -0.00710 0.02358 A4 0.00249 -0.00311 -0.01192 0.01080 0.00981 A5 0.00505 -0.00186 0.00259 -0.00069 0.00046 A6 -0.00006 0.00003 -0.00178 -0.00128 0.00083 D1 0.00349 -0.00359 -0.01051 0.00351 0.00118 D2 -0.00354 0.00359 0.01076 -0.00325 -0.00154 D3 0.00083 -0.00037 -0.00155 -0.01357 -0.00766 A5 A6 D1 D2 D3 A5 0.00384 A6 0.00018 0.00253 D1 -0.00064 -0.00111 0.00368 D2 0.00061 0.00066 -0.00326 0.00349 D3 0.00094 -0.00056 0.00033 -0.00020 0.01179 ITU= 0 Eigenvalues --- 0.00027 0.00076 0.00153 0.00361 0.00550 Eigenvalues --- 0.10561 0.15116 0.26581 0.54155 0.54609 Eigenvalues --- 0.558411000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.82403526D-04 EMin= 2.72367387D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00953366 RMS(Int)= 0.00005609 Iteration 2 RMS(Cart)= 0.00005709 RMS(Int)= 0.00001085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001085 Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.36993 -0.00614 0.00000 0.00000 0.00000 7.36993 R2 1.81956 0.00014 0.00000 0.00003 0.00003 1.81958 R3 1.85444 -0.01015 0.00000 -0.02704 -0.02701 1.82743 R4 1.82038 -0.00000 0.00000 0.00021 0.00021 1.82059 R5 1.82038 -0.00000 0.00000 0.00020 0.00020 1.82058 R6 5.51733 0.00398 0.00000 0.02779 0.02783 5.54515 A1 1.82962 -0.00079 0.00000 -0.00028 -0.00028 1.82933 A2 1.83817 0.00001 0.00000 -0.00052 -0.00053 1.83764 A3 2.02042 0.00000 0.00000 0.00328 0.00327 2.02370 A4 2.02047 0.00002 0.00000 0.00237 0.00237 2.02284 A5 3.09013 0.00029 0.00000 -0.01071 -0.01071 3.07942 A6 3.14162 -0.00000 0.00000 0.00097 0.00097 3.14259 D1 2.05424 0.00004 0.00000 0.00039 0.00039 2.05463 D2 -2.05424 -0.00004 0.00000 0.00703 0.00703 -2.04721 D3 2.25570 0.00003 0.00000 0.00572 0.00572 2.26143 Item Value Threshold Converged? Maximum Force 0.007090 0.000450 NO RMS Force 0.002684 0.000300 NO Maximum Displacement 0.028696 0.001800 NO RMS Displacement 0.009526 0.001200 NO Predicted change in Energy=-1.914837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.079671 -0.136283 -0.646573 2 8 0 0.075814 0.121093 3.241817 3 1 0 0.952705 0.079702 3.638696 4 1 0 -0.345117 0.893001 3.635682 5 1 0 -0.589085 -0.943092 -0.775795 6 1 0 -0.016687 -0.034683 0.313047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.900000 0.000000 3 H 4.413160 0.963413 0.000000 4 H 4.412209 0.963407 1.531602 0.000000 5 H 0.962882 4.209013 4.786539 4.784546 0.000000 6 H 0.967037 2.934368 3.465941 3.465308 1.529191 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 221.0545944 3.6144939 3.6124744 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.8320165394 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= 78 RedAO= T EigKep= 2.20D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000195 -0.001213 -0.000079 Rot= 1.000000 0.000160 -0.000080 0.000031 Ang= 0.02 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.923050586 A.U. after 9 cycles NFock= 9 Conv=0.14D-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 0.000144077 0.000238108 0.002866355 2 8 -0.000011298 -0.000028169 -0.001993917 3 1 -0.000092288 -0.000019465 -0.000055358 4 1 0.000021817 -0.000086785 -0.000050903 5 1 -0.000003962 -0.000008726 -0.000000706 6 1 -0.000058347 -0.000094963 -0.000765471 ------------------------------------------------------------------- Cartesian Forces: Max 0.002866355 RMS 0.000846269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001661612 RMS 0.000545462 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= -2.04D-04 DEPred=-1.91D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 4.7036D-01 1.2436D-01 Trust test= 1.07D+00 RLast= 4.15D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08345 R2 -0.01527 0.55494 R3 0.11278 -0.00439 0.23785 R4 -0.00314 -0.00271 -0.00277 0.54413 R5 -0.00388 -0.00500 -0.00274 -0.00183 0.54479 R6 -0.05304 0.00025 -0.09284 -0.00281 -0.00274 A1 0.01614 0.02264 0.02189 0.00335 0.00345 A2 -0.00529 -0.00306 -0.00104 0.01622 0.01712 A3 0.00036 -0.00158 0.00005 0.00084 0.00036 A4 0.00027 0.00011 -0.00049 0.00149 0.00242 A5 -0.00393 -0.00010 -0.00711 0.00002 0.00018 A6 0.00022 0.00020 -0.00002 0.00122 0.00101 D1 -0.00027 0.00121 -0.00077 -0.00063 -0.00094 D2 0.00024 -0.00127 0.00078 0.00039 0.00076 D3 -0.00062 0.00213 -0.00067 -0.00087 -0.00127 R6 A1 A2 A3 A4 R6 0.07104 A1 -0.00658 0.15619 A2 0.00103 -0.00104 0.12222 A3 -0.00001 -0.00240 -0.00727 0.02348 A4 0.00009 -0.00271 -0.01212 0.01069 0.00968 A5 0.00522 -0.00192 0.00232 -0.00082 0.00032 A6 -0.00006 0.00003 -0.00178 -0.00128 0.00083 D1 0.00073 -0.00313 -0.01075 0.00337 0.00103 D2 -0.00073 0.00312 0.01101 -0.00312 -0.00138 D3 0.00048 -0.00032 -0.00160 -0.01360 -0.00769 A5 A6 D1 D2 D3 A5 0.00387 A6 0.00018 0.00253 D1 -0.00081 -0.00111 0.00348 D2 0.00078 0.00066 -0.00307 0.00330 D3 0.00092 -0.00056 0.00029 -0.00017 0.01178 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.00075 0.00153 0.00361 0.00552 Eigenvalues --- 0.10571 0.15072 0.25243 0.54158 0.54608 Eigenvalues --- 0.558361000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.83702090D-07 EMin= 2.72331913D-04 Quartic linear search produced a step of 0.05449. Iteration 1 RMS(Cart)= 0.00654527 RMS(Int)= 0.00005371 Iteration 2 RMS(Cart)= 0.00004520 RMS(Int)= 0.00001354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001354 Iteration 1 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.36993 -0.00166 0.00000 0.00000 -0.00000 7.36993 R2 1.81958 0.00001 0.00000 -0.00002 -0.00002 1.81957 R3 1.82743 -0.00122 -0.00147 -0.00009 -0.00152 1.82592 R4 1.82059 -0.00011 0.00001 -0.00022 -0.00020 1.82038 R5 1.82058 -0.00010 0.00001 -0.00021 -0.00020 1.82038 R6 5.54515 -0.00044 0.00152 -0.00088 0.00067 5.54583 A1 1.82933 -0.00000 -0.00002 0.00044 0.00043 1.82976 A2 1.83764 0.00003 -0.00003 0.00032 0.00028 1.83792 A3 2.02370 -0.00001 0.00018 -0.00320 -0.00302 2.02068 A4 2.02284 -0.00000 0.00013 -0.00184 -0.00172 2.02112 A5 3.07942 -0.00002 -0.00058 0.01138 0.01080 3.09022 A6 3.14259 0.00000 0.00005 -0.00250 -0.00245 3.14014 D1 2.05463 -0.00001 0.00002 -0.00768 -0.00767 2.04697 D2 -2.04721 0.00001 0.00038 -0.01442 -0.01403 -2.06124 D3 2.26143 0.00001 0.00031 -0.00542 -0.00511 2.25631 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.012202 0.001800 NO RMS Displacement 0.006548 0.001200 NO Predicted change in Energy=-6.118302D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.080601 -0.134065 -0.644199 2 8 0 0.074417 0.121090 3.244356 3 1 0 0.952968 0.078618 3.637166 4 1 0 -0.342013 0.896428 3.636009 5 1 0 -0.583669 -0.943409 -0.782078 6 1 0 -0.023144 -0.038925 0.315621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.899999 0.000000 3 H 4.409489 0.963305 0.000000 4 H 4.410264 0.963304 1.531597 0.000000 5 H 0.962874 4.216444 4.789104 4.791960 0.000000 6 H 0.966234 2.934725 3.463997 3.464323 1.528798 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 221.0900206 3.6142962 3.6122503 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.8359197673 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= 78 RedAO= T EigKep= 2.19D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001466 0.002567 0.003254 Rot= 1.000000 -0.000211 0.000015 -0.000159 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923051136 A.U. after 7 cycles NFock= 7 Conv=0.89D-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 0.000078332 0.000125606 0.002083697 2 8 -0.000074927 -0.000129354 -0.002094779 3 1 -0.000004861 -0.000004457 -0.000002123 4 1 -0.000004903 -0.000006300 -0.000003094 5 1 -0.000001410 0.000001745 0.000000689 6 1 0.000007770 0.000012760 0.000015610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094779 RMS 0.000698202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001399754 RMS 0.000442571 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.50D-07 DEPred=-6.12D-07 R= 8.99D-01 Trust test= 8.99D-01 RLast= 2.05D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08700 R2 -0.01545 0.55495 R3 0.11967 -0.00475 0.25118 R4 -0.00388 -0.00270 -0.00435 0.54303 R5 -0.00447 -0.00499 -0.00403 -0.00284 0.54388 R6 -0.05610 0.00042 -0.09872 -0.00187 -0.00196 A1 0.01612 0.02264 0.02183 0.00333 0.00343 A2 -0.00360 -0.00312 0.00240 0.01712 0.01795 A3 0.00054 -0.00159 0.00041 0.00081 0.00035 A4 0.00050 0.00010 -0.00004 0.00156 0.00249 A5 -0.00472 -0.00006 -0.00865 0.00013 0.00026 A6 0.00004 0.00021 -0.00037 0.00115 0.00095 D1 0.00018 0.00119 0.00013 -0.00051 -0.00083 D2 -0.00022 -0.00125 -0.00015 0.00022 0.00060 D3 -0.00034 0.00212 -0.00010 -0.00072 -0.00113 R6 A1 A2 A3 A4 R6 0.07359 A1 -0.00655 0.15618 A2 -0.00073 -0.00101 0.12177 A3 -0.00017 -0.00240 -0.00720 0.02349 A4 -0.00013 -0.00270 -0.01213 0.01070 0.00969 A5 0.00592 -0.00192 0.00201 -0.00086 0.00027 A6 0.00012 0.00003 -0.00176 -0.00129 0.00083 D1 0.00029 -0.00313 -0.01075 0.00339 0.00103 D2 -0.00027 0.00311 0.01106 -0.00313 -0.00138 D3 0.00019 -0.00031 -0.00168 -0.01359 -0.00770 A5 A6 D1 D2 D3 A5 0.00404 A6 0.00021 0.00253 D1 -0.00089 -0.00112 0.00350 D2 0.00087 0.00066 -0.00308 0.00330 D3 0.00087 -0.00056 0.00029 -0.00016 0.01177 ITU= 0 1 0 Eigenvalues --- 0.00027 0.00076 0.00154 0.00363 0.00552 Eigenvalues --- 0.10529 0.15119 0.26572 0.53989 0.54606 Eigenvalues --- 0.558181000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.73735070D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.18166 0.81834 Iteration 1 RMS(Cart)= 0.00565901 RMS(Int)= 0.00003539 Iteration 2 RMS(Cart)= 0.00003153 RMS(Int)= 0.00000633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000633 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.36993 -0.00140 0.00000 0.00000 0.00000 7.36993 R2 1.81957 -0.00000 0.00001 -0.00001 0.00000 1.81957 R3 1.82592 -0.00069 0.00124 -0.00123 0.00001 1.82593 R4 1.82038 -0.00001 0.00017 -0.00019 -0.00002 1.82036 R5 1.82038 -0.00000 0.00016 -0.00018 -0.00002 1.82036 R6 5.54583 -0.00071 -0.00055 0.00125 0.00070 5.54653 A1 1.82976 -0.00000 -0.00035 0.00021 -0.00014 1.82962 A2 1.83792 0.00000 -0.00023 0.00032 0.00008 1.83800 A3 2.02068 0.00000 0.00247 0.00182 0.00429 2.02496 A4 2.02112 -0.00000 0.00141 0.00208 0.00348 2.02460 A5 3.09022 -0.00007 -0.00884 -0.00043 -0.00927 3.08095 A6 3.14014 -0.00000 0.00201 -0.00019 0.00182 3.14196 D1 2.04697 -0.00001 0.00627 -0.00417 0.00209 2.04906 D2 -2.06124 0.00001 0.01148 -0.00001 0.01148 -2.04976 D3 2.25631 0.00000 0.00418 0.00427 0.00846 2.26477 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.009816 0.001800 NO RMS Displacement 0.005659 0.001200 NO Predicted change in Energy=-9.070550D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.080355 -0.135897 -0.646588 2 8 0 0.076048 0.122275 3.241713 3 1 0 0.952369 0.078598 3.639318 4 1 0 -0.344433 0.893575 3.636973 5 1 0 -0.587538 -0.943930 -0.776883 6 1 0 -0.018133 -0.034883 0.312342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.900000 0.000000 3 H 4.413787 0.963295 0.000000 4 H 4.413438 0.963295 1.531630 0.000000 5 H 0.962876 4.210256 4.787454 4.787238 0.000000 6 H 0.966241 2.935095 3.467495 3.467228 1.528725 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 221.3193126 3.6141126 3.6120263 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.8355052175 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= 78 RedAO= T EigKep= 2.20D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000703 -0.001838 -0.003334 Rot= 1.000000 0.000270 -0.000103 0.000091 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923051237 A.U. after 7 cycles NFock= 7 Conv=0.66D-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 0.000086543 0.000141704 0.002092838 2 8 -0.000080969 -0.000134182 -0.002094223 3 1 0.000000292 -0.000002670 -0.000001405 4 1 -0.000002691 -0.000000950 -0.000001112 5 1 -0.000000121 -0.000000092 -0.000000679 6 1 -0.000003053 -0.000003811 0.000004582 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094223 RMS 0.000699918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001401448 RMS 0.000443015 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.01D-07 DEPred=-9.07D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.81D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08726 R2 -0.01539 0.55494 R3 0.12021 -0.00462 0.25228 R4 -0.00354 -0.00269 -0.00379 0.54201 R5 -0.00415 -0.00499 -0.00349 -0.00376 0.54306 R6 -0.05621 0.00035 -0.09897 -0.00192 -0.00201 A1 0.01637 0.02265 0.02236 0.00356 0.00363 A2 -0.00334 -0.00314 0.00293 0.01825 0.01899 A3 0.00018 -0.00158 -0.00030 0.00061 0.00016 A4 0.00047 0.00010 -0.00010 0.00162 0.00254 A5 -0.00452 -0.00005 -0.00823 0.00013 0.00026 A6 0.00009 0.00021 -0.00028 0.00110 0.00091 D1 0.00018 0.00119 0.00013 -0.00039 -0.00071 D2 -0.00026 -0.00125 -0.00022 0.00006 0.00044 D3 -0.00004 0.00211 0.00048 -0.00038 -0.00082 R6 A1 A2 A3 A4 R6 0.07357 A1 -0.00684 0.15629 A2 -0.00106 -0.00127 0.12111 A3 0.00020 -0.00244 -0.00706 0.02347 A4 -0.00010 -0.00273 -0.01211 0.01070 0.00969 A5 0.00575 -0.00182 0.00214 -0.00097 0.00026 A6 0.00007 0.00006 -0.00175 -0.00129 0.00083 D1 0.00032 -0.00318 -0.01071 0.00339 0.00105 D2 -0.00026 0.00316 0.01100 -0.00311 -0.00139 D3 -0.00012 -0.00035 -0.00189 -0.01353 -0.00768 A5 A6 D1 D2 D3 A5 0.00399 A6 0.00022 0.00253 D1 -0.00090 -0.00112 0.00354 D2 0.00088 0.00066 -0.00311 0.00334 D3 0.00098 -0.00056 0.00031 -0.00020 0.01168 ITU= 0 0 1 0 Eigenvalues --- 0.00027 0.00071 0.00153 0.00362 0.00556 Eigenvalues --- 0.10475 0.15108 0.26677 0.53831 0.54604 Eigenvalues --- 0.558031000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.52962548D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.70298 0.17167 0.12535 Iteration 1 RMS(Cart)= 0.00154164 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 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 7.36993 -0.00140 -0.00000 0.00000 -0.00000 7.36993 R2 1.81957 0.00000 0.00000 -0.00000 -0.00000 1.81957 R3 1.82593 -0.00070 0.00019 -0.00018 0.00000 1.82594 R4 1.82036 -0.00000 0.00003 -0.00003 -0.00000 1.82036 R5 1.82036 -0.00000 0.00003 -0.00003 -0.00000 1.82036 R6 5.54653 -0.00070 -0.00029 0.00004 -0.00025 5.54627 A1 1.82962 0.00000 -0.00001 0.00006 0.00004 1.82967 A2 1.83800 0.00000 -0.00006 0.00008 0.00002 1.83802 A3 2.02496 -0.00000 -0.00089 0.00013 -0.00077 2.02420 A4 2.02460 -0.00000 -0.00082 0.00030 -0.00051 2.02408 A5 3.08095 -0.00005 0.00140 0.00164 0.00304 3.08399 A6 3.14196 -0.00000 -0.00023 -0.00012 -0.00035 3.14161 D1 2.04906 -0.00000 0.00034 0.00059 0.00093 2.04999 D2 -2.04976 0.00000 -0.00165 0.00075 -0.00090 -2.05066 D3 2.26477 -0.00000 -0.00187 0.00047 -0.00140 2.26337 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003350 0.001800 NO RMS Displacement 0.001542 0.001200 NO Predicted change in Energy=-6.838131D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.080064 -0.135614 -0.645983 2 8 0 0.075876 0.122112 3.242367 3 1 0 0.952662 0.079019 3.639009 4 1 0 -0.344129 0.894041 3.636902 5 1 0 -0.587126 -0.943336 -0.778656 6 1 0 -0.019260 -0.036483 0.313237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.900000 0.000000 3 H 4.412907 0.963295 0.000000 4 H 4.412825 0.963295 1.531643 0.000000 5 H 0.962875 4.212289 4.788729 4.788753 0.000000 6 H 0.966244 2.934962 3.466804 3.466722 1.528753 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 221.3220487 3.6140632 3.6119752 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.8353839082 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= 78 RedAO= T EigKep= 2.19D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000303 0.000274 0.000833 Rot= 1.000000 -0.000038 0.000043 0.000023 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.923051244 A.U. after 6 cycles NFock= 6 Conv=0.34D-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 0.000082931 0.000137171 0.002094275 2 8 -0.000083699 -0.000138551 -0.002097117 3 1 -0.000000453 -0.000000269 -0.000000339 4 1 -0.000000231 -0.000000489 -0.000000090 5 1 -0.000000025 -0.000000027 -0.000000254 6 1 0.000001477 0.000002166 0.000003524 ------------------------------------------------------------------- Cartesian Forces: Max 0.002097117 RMS 0.000700627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001402337 RMS 0.000443307 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.19D-09 DEPred=-6.84D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.73D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08700 R2 -0.01536 0.55494 R3 0.11978 -0.00458 0.25164 R4 -0.00318 -0.00267 -0.00315 0.54115 R5 -0.00382 -0.00497 -0.00289 -0.00450 0.54241 R6 -0.05604 0.00033 -0.09876 -0.00207 -0.00215 A1 0.01633 0.02264 0.02232 0.00381 0.00384 A2 -0.00375 -0.00316 0.00210 0.01939 0.01999 A3 0.00020 -0.00157 -0.00025 0.00039 -0.00003 A4 0.00051 0.00010 0.00002 0.00171 0.00263 A5 -0.00480 -0.00007 -0.00887 0.00030 0.00035 A6 0.00014 0.00021 -0.00017 0.00105 0.00086 D1 0.00024 0.00119 0.00026 -0.00024 -0.00057 D2 -0.00034 -0.00125 -0.00042 -0.00012 0.00026 D3 -0.00010 0.00210 0.00036 -0.00000 -0.00050 R6 A1 A2 A3 A4 R6 0.07351 A1 -0.00688 0.15625 A2 -0.00061 -0.00174 0.12001 A3 0.00016 -0.00236 -0.00682 0.02343 A4 -0.00015 -0.00277 -0.01222 0.01074 0.00972 A5 0.00621 -0.00197 0.00173 -0.00092 0.00007 A6 0.00001 0.00009 -0.00168 -0.00130 0.00084 D1 0.00026 -0.00324 -0.01078 0.00343 0.00109 D2 -0.00016 0.00322 0.01105 -0.00315 -0.00145 D3 -0.00003 -0.00051 -0.00230 -0.01344 -0.00772 A5 A6 D1 D2 D3 A5 0.00398 A6 0.00025 0.00253 D1 -0.00110 -0.00112 0.00361 D2 0.00106 0.00065 -0.00321 0.00344 D3 0.00075 -0.00053 0.00030 -0.00020 0.01152 ITU= 0 0 0 1 0 Eigenvalues --- 0.00027 0.00072 0.00153 0.00342 0.00549 Eigenvalues --- 0.10394 0.15101 0.26626 0.53704 0.54603 Eigenvalues --- 0.557921000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.11554324D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.73697 0.35195 -0.05401 -0.03491 Iteration 1 RMS(Cart)= 0.00068095 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000049 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 7.36993 -0.00140 0.00000 0.00000 -0.00000 7.36993 R2 1.81957 0.00000 0.00000 0.00000 0.00000 1.81957 R3 1.82594 -0.00070 -0.00005 0.00006 0.00001 1.82594 R4 1.82036 -0.00000 -0.00001 0.00001 -0.00000 1.82036 R5 1.82036 -0.00000 -0.00001 0.00001 -0.00000 1.82036 R6 5.54627 -0.00070 0.00015 -0.00006 0.00009 5.54637 A1 1.82967 0.00000 -0.00001 -0.00001 -0.00001 1.82965 A2 1.83802 -0.00000 0.00001 -0.00000 0.00001 1.83803 A3 2.02420 0.00000 0.00048 -0.00005 0.00043 2.02462 A4 2.02408 -0.00000 0.00038 0.00008 0.00046 2.02455 A5 3.08399 -0.00006 -0.00125 -0.00001 -0.00125 3.08274 A6 3.14161 0.00000 0.00017 -0.00010 0.00007 3.14167 D1 2.04999 -0.00000 -0.00033 -0.00001 -0.00034 2.04965 D2 -2.05066 0.00000 0.00077 0.00002 0.00078 -2.04987 D3 2.26337 -0.00000 0.00094 -0.00000 0.00094 2.26431 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001343 0.001800 YES RMS Displacement 0.000681 0.001200 YES Predicted change in Energy=-1.972736D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.9 -DE/DX = -0.0014 ! ! R2 R(1,5) 0.9629 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9662 -DE/DX = -0.0007 ! ! R4 R(2,3) 0.9633 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9633 -DE/DX = 0.0 ! ! R6 R(2,6) 2.935 -DE/DX = -0.0007 ! ! A1 A(5,1,6) 104.8322 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.311 -DE/DX = 0.0 ! ! A3 A(3,2,6) 115.9779 -DE/DX = 0.0 ! ! A4 A(4,2,6) 115.9715 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 176.6997 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0008 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 117.456 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -117.4941 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 129.6814 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01086512 RMS(Int)= 0.00844509 Iteration 2 RMS(Cart)= 0.00000982 RMS(Int)= 0.00844509 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00844509 Iteration 1 RMS(Cart)= 0.00361527 RMS(Int)= 0.00281116 Iteration 2 RMS(Cart)= 0.00120325 RMS(Int)= 0.00310766 Iteration 3 RMS(Cart)= 0.00040051 RMS(Int)= 0.00331969 Iteration 4 RMS(Cart)= 0.00013332 RMS(Int)= 0.00340004 Iteration 5 RMS(Cart)= 0.00004438 RMS(Int)= 0.00342776 Iteration 6 RMS(Cart)= 0.00001477 RMS(Int)= 0.00343709 Iteration 7 RMS(Cart)= 0.00000492 RMS(Int)= 0.00344021 Iteration 8 RMS(Cart)= 0.00000164 RMS(Int)= 0.00344125 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00344159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.082012 -0.138850 -0.663241 2 8 0 0.077485 0.124699 3.254666 3 1 0 0.954341 0.081698 3.651162 4 1 0 -0.342553 0.896660 3.649100 5 1 0 -0.589222 -0.946531 -0.795601 6 1 0 -0.020081 -0.037938 0.310790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.929999 0.000000 3 H 4.442606 0.963294 0.000000 4 H 4.442572 0.963294 1.531700 0.000000 5 H 0.962875 4.242251 4.818044 4.818046 0.000000 6 H 0.981201 2.949979 3.481651 3.481634 1.540637 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 221.3868991 3.5607799 3.5587320 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.6697045946 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= 78 RedAO= T EigKep= 2.25D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001284 -0.002168 -0.003288 Rot= 1.000000 0.000334 -0.000204 0.000008 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922729207 A.U. after 8 cycles NFock= 8 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 0.001314017 0.002129126 0.015653936 2 8 -0.000085129 -0.000140850 -0.002099454 3 1 -0.000006288 0.000006647 0.000008042 4 1 0.000008594 -0.000002815 0.000008078 5 1 -0.000108144 -0.000171238 0.000411427 6 1 -0.001123049 -0.001820870 -0.013982028 ------------------------------------------------------------------- Cartesian Forces: Max 0.015653936 RMS 0.005033360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010135079 RMS 0.003231887 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 0.08700 R2 -0.01536 0.55494 R3 0.11978 -0.00458 0.25164 R4 -0.00318 -0.00267 -0.00315 0.54115 R5 -0.00382 -0.00497 -0.00289 -0.00450 0.54241 R6 -0.05604 0.00033 -0.09876 -0.00207 -0.00215 A1 0.01633 0.02264 0.02232 0.00381 0.00384 A2 -0.00375 -0.00316 0.00210 0.01939 0.01999 A3 0.00020 -0.00157 -0.00025 0.00039 -0.00003 A4 0.00051 0.00010 0.00002 0.00171 0.00263 A5 -0.00480 -0.00007 -0.00887 0.00030 0.00035 A6 0.00014 0.00021 -0.00017 0.00105 0.00086 D1 0.00024 0.00119 0.00026 -0.00024 -0.00057 D2 -0.00034 -0.00125 -0.00042 -0.00012 0.00026 D3 -0.00010 0.00210 0.00036 -0.00000 -0.00050 R6 A1 A2 A3 A4 R6 0.07351 A1 -0.00688 0.15625 A2 -0.00061 -0.00174 0.12001 A3 0.00016 -0.00236 -0.00682 0.02343 A4 -0.00015 -0.00277 -0.01222 0.01074 0.00972 A5 0.00621 -0.00197 0.00173 -0.00092 0.00007 A6 0.00001 0.00009 -0.00168 -0.00130 0.00084 D1 0.00026 -0.00324 -0.01078 0.00343 0.00109 D2 -0.00016 0.00322 0.01105 -0.00315 -0.00145 D3 -0.00003 -0.00051 -0.00230 -0.01344 -0.00772 A5 A6 D1 D2 D3 A5 0.00398 A6 0.00025 0.00253 D1 -0.00110 -0.00112 0.00361 D2 0.00106 0.00065 -0.00321 0.00344 D3 0.00075 -0.00053 0.00030 -0.00020 0.01152 ITU= 0 Eigenvalues --- 0.00027 0.00072 0.00153 0.00342 0.00549 Eigenvalues --- 0.10395 0.15101 0.26626 0.53704 0.54603 Eigenvalues --- 0.557921000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.82636455D-04 EMin= 2.67999515D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01050815 RMS(Int)= 0.00007368 Iteration 2 RMS(Cart)= 0.00007497 RMS(Int)= 0.00001676 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001676 Iteration 1 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.42662 -0.00610 0.00000 0.00000 -0.00000 7.42662 R2 1.81957 0.00014 0.00000 0.00003 0.00003 1.81960 R3 1.85420 -0.01014 0.00000 -0.02706 -0.02701 1.82719 R4 1.82036 -0.00000 0.00000 -0.00008 -0.00008 1.82028 R5 1.82036 -0.00000 0.00000 -0.00007 -0.00007 1.82029 R6 5.57465 0.00401 0.00000 0.02794 0.02799 5.60264 A1 1.82965 -0.00079 0.00000 -0.00017 -0.00017 1.82948 A2 1.83812 0.00002 0.00000 0.00042 0.00040 1.83852 A3 2.02461 0.00000 0.00000 0.00292 0.00289 2.02750 A4 2.02459 0.00002 0.00000 0.00633 0.00631 2.03090 A5 3.08496 0.00032 0.00000 -0.01151 -0.01151 3.07345 A6 3.14167 -0.00000 0.00000 -0.00377 -0.00377 3.13791 D1 2.04977 0.00004 0.00000 -0.01139 -0.01140 2.03837 D2 -2.04999 -0.00004 0.00000 0.00029 0.00030 -2.04969 D3 2.26440 0.00003 0.00000 0.00912 0.00913 2.27352 Item Value Threshold Converged? Maximum Force 0.007096 0.000450 NO RMS Force 0.002686 0.000300 NO Maximum Displacement 0.030079 0.001800 NO RMS Displacement 0.010495 0.001200 NO Predicted change in Energy=-1.916279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.082919 -0.139875 -0.663767 2 8 0 0.077764 0.127399 3.253839 3 1 0 0.952756 0.077981 3.653584 4 1 0 -0.342593 0.895710 3.654910 5 1 0 -0.588333 -0.950203 -0.786563 6 1 0 -0.018717 -0.031275 0.294873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.929999 0.000000 3 H 4.445178 0.963250 0.000000 4 H 4.448690 0.963254 1.531865 0.000000 5 H 0.962889 4.234355 4.811135 4.816063 0.000000 6 H 0.966906 2.964788 3.498090 3.500578 1.529181 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 221.6262603 3.5599162 3.5577862 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.7278449526 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= 78 RedAO= T EigKep= 2.22D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000884 -0.000577 -0.000902 Rot= 1.000000 0.000324 -0.000091 0.000123 Ang= 0.04 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.922933387 A.U. after 9 cycles NFock= 9 Conv=0.17D-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 0.000146118 0.000246601 0.002771464 2 8 -0.000117650 -0.000187797 -0.002091045 3 1 0.000008276 0.000034762 0.000034909 4 1 0.000028234 0.000017399 0.000028194 5 1 -0.000005158 -0.000005722 0.000008929 6 1 -0.000059820 -0.000105242 -0.000752452 ------------------------------------------------------------------- Cartesian Forces: Max 0.002771464 RMS 0.000842289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001610048 RMS 0.000528024 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= -2.04D-04 DEPred=-1.92D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-02 DXNew= 4.7036D-01 1.3150D-01 Trust test= 1.07D+00 RLast= 4.38D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08336 R2 -0.01528 0.55494 R3 0.11279 -0.00441 0.23825 R4 -0.00294 -0.00268 -0.00266 0.54116 R5 -0.00366 -0.00498 -0.00258 -0.00450 0.54241 R6 -0.05298 0.00026 -0.09293 -0.00231 -0.00230 A1 0.01606 0.02264 0.02184 0.00385 0.00387 A2 -0.00501 -0.00313 -0.00040 0.01938 0.01999 A3 0.00043 -0.00158 0.00021 0.00039 -0.00002 A4 0.00038 0.00010 -0.00024 0.00171 0.00263 A5 -0.00427 -0.00009 -0.00785 0.00029 0.00034 A6 0.00020 0.00021 -0.00007 0.00105 0.00086 D1 -0.00014 0.00120 -0.00048 -0.00025 -0.00057 D2 0.00012 -0.00127 0.00050 -0.00012 0.00026 D3 -0.00057 0.00211 -0.00057 -0.00001 -0.00050 R6 A1 A2 A3 A4 R6 0.07101 A1 -0.00671 0.15627 A2 0.00062 -0.00195 0.12002 A3 -0.00007 -0.00232 -0.00682 0.02343 A4 -0.00002 -0.00279 -0.01222 0.01074 0.00972 A5 0.00574 -0.00191 0.00183 -0.00093 0.00008 A6 -0.00004 0.00010 -0.00168 -0.00130 0.00084 D1 0.00062 -0.00331 -0.01078 0.00343 0.00109 D2 -0.00061 0.00330 0.01105 -0.00314 -0.00145 D3 0.00043 -0.00059 -0.00229 -0.01344 -0.00772 A5 A6 D1 D2 D3 A5 0.00392 A6 0.00025 0.00253 D1 -0.00107 -0.00112 0.00361 D2 0.00102 0.00065 -0.00321 0.00344 D3 0.00079 -0.00053 0.00030 -0.00021 0.01153 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.00072 0.00153 0.00342 0.00551 Eigenvalues --- 0.10405 0.15069 0.25288 0.53704 0.54603 Eigenvalues --- 0.557921000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.34506915D-07 EMin= 2.68141012D-04 Quartic linear search produced a step of 0.05366. Iteration 1 RMS(Cart)= 0.00861677 RMS(Int)= 0.00009362 Iteration 2 RMS(Cart)= 0.00008154 RMS(Int)= 0.00002114 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002114 Iteration 1 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000639 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.42662 -0.00161 -0.00000 0.00000 -0.00000 7.42662 R2 1.81960 0.00001 0.00000 -0.00002 -0.00001 1.81958 R3 1.82719 -0.00118 -0.00145 -0.00010 -0.00149 1.82569 R4 1.82028 0.00002 -0.00000 0.00007 0.00006 1.82034 R5 1.82029 0.00001 -0.00000 0.00006 0.00006 1.82034 R6 5.60264 -0.00042 0.00150 -0.00110 0.00046 5.60310 A1 1.82948 -0.00002 -0.00001 0.00034 0.00033 1.82981 A2 1.83852 -0.00005 0.00002 -0.00056 -0.00057 1.83795 A3 2.02750 0.00002 0.00016 -0.00337 -0.00324 2.02426 A4 2.03090 0.00002 0.00034 -0.00576 -0.00544 2.02546 A5 3.07345 -0.00003 -0.00062 0.01260 0.01199 3.08544 A6 3.13791 0.00000 -0.00020 0.00610 0.00590 3.14381 D1 2.03837 0.00002 -0.00061 0.02241 0.02179 2.06016 D2 -2.04969 -0.00002 0.00002 0.01000 0.01003 -2.03966 D3 2.27352 0.00000 0.00049 -0.00958 -0.00908 2.26444 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.018247 0.001800 NO RMS Displacement 0.008621 0.001200 NO Predicted change in Energy=-5.422447D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.079949 -0.139622 -0.660732 2 8 0 0.078159 0.124539 3.257190 3 1 0 0.955118 0.084396 3.653730 4 1 0 -0.344326 0.895067 3.651791 5 1 0 -0.592749 -0.943712 -0.793453 6 1 0 -0.018294 -0.040930 0.298350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.929999 0.000000 3 H 4.442537 0.963283 0.000000 4 H 4.442784 0.963284 1.531583 0.000000 5 H 0.962881 4.242521 4.819786 4.816951 0.000000 6 H 0.966116 2.965033 3.495971 3.496850 1.528740 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 221.4213343 3.5599673 3.5578702 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.7311622430 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= 78 RedAO= T EigKep= 2.21D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.003523 -0.000427 0.004231 Rot= 1.000000 -0.000250 0.000249 0.000136 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922933876 A.U. after 7 cycles NFock= 7 Conv=0.85D-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 0.000074021 0.000125344 0.002009389 2 8 -0.000085467 -0.000139104 -0.002037821 3 1 0.000003386 -0.000002404 0.000005574 4 1 -0.000000387 0.000001915 0.000003277 5 1 0.000002574 -0.000000854 0.000001123 6 1 0.000005873 0.000015103 0.000018459 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037821 RMS 0.000676547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001351679 RMS 0.000427359 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.89D-07 DEPred=-5.42D-07 R= 9.02D-01 Trust test= 9.02D-01 RLast= 2.97D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08847 R2 -0.01547 0.55494 R3 0.12153 -0.00476 0.25263 R4 -0.00235 -0.00269 -0.00137 0.54106 R5 -0.00340 -0.00498 -0.00198 -0.00456 0.54238 R6 -0.05739 0.00044 -0.10020 -0.00295 -0.00259 A1 0.01608 0.02264 0.02175 0.00391 0.00390 A2 -0.00799 -0.00306 -0.00684 0.01977 0.02021 A3 -0.00064 -0.00155 -0.00186 0.00039 -0.00001 A4 -0.00135 0.00015 -0.00372 0.00178 0.00268 A5 -0.00484 -0.00006 -0.00871 0.00016 0.00028 A6 0.00039 0.00020 0.00036 0.00102 0.00084 D1 -0.00231 0.00126 -0.00478 -0.00018 -0.00052 D2 0.00228 -0.00133 0.00482 -0.00021 0.00019 D3 -0.00150 0.00214 -0.00249 0.00006 -0.00045 R6 A1 A2 A3 A4 R6 0.07469 A1 -0.00667 0.15624 A2 0.00381 -0.00225 0.11852 A3 0.00097 -0.00238 -0.00677 0.02355 A4 0.00171 -0.00291 -0.01243 0.01088 0.00984 A5 0.00617 -0.00189 0.00241 -0.00077 0.00037 A6 -0.00026 0.00012 -0.00157 -0.00130 0.00086 D1 0.00277 -0.00344 -0.01092 0.00363 0.00129 D2 -0.00276 0.00344 0.01131 -0.00332 -0.00161 D3 0.00138 -0.00066 -0.00253 -0.01338 -0.00770 A5 A6 D1 D2 D3 A5 0.00396 A6 0.00021 0.00252 D1 -0.00072 -0.00110 0.00391 D2 0.00067 0.00063 -0.00346 0.00363 D3 0.00095 -0.00051 0.00035 -0.00023 0.01151 ITU= 0 1 0 Eigenvalues --- 0.00026 0.00071 0.00151 0.00350 0.00549 Eigenvalues --- 0.10345 0.15129 0.26868 0.53695 0.54602 Eigenvalues --- 0.557941000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.43470699D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.25961 0.74039 Iteration 1 RMS(Cart)= 0.00670956 RMS(Int)= 0.00005338 Iteration 2 RMS(Cart)= 0.00004757 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 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 7.42662 -0.00135 0.00000 0.00000 0.00000 7.42662 R2 1.81958 -0.00000 0.00001 -0.00001 0.00000 1.81958 R3 1.82569 -0.00066 0.00111 -0.00107 0.00003 1.82573 R4 1.82034 0.00001 -0.00005 0.00004 -0.00000 1.82034 R5 1.82034 0.00000 -0.00004 0.00004 -0.00001 1.82034 R6 5.60310 -0.00068 -0.00034 0.00119 0.00084 5.60394 A1 1.82981 -0.00000 -0.00024 0.00009 -0.00015 1.82966 A2 1.83795 -0.00000 0.00042 -0.00039 0.00003 1.83798 A3 2.02426 0.00000 0.00240 0.00246 0.00486 2.02913 A4 2.02546 0.00000 0.00403 -0.00021 0.00381 2.02927 A5 3.08544 -0.00007 -0.00888 -0.00146 -0.01034 3.07511 A6 3.14381 -0.00000 -0.00437 0.00195 -0.00242 3.14139 D1 2.06016 -0.00001 -0.01613 0.00055 -0.01559 2.04456 D2 -2.03966 0.00000 -0.00743 0.00241 -0.00501 -2.04467 D3 2.26444 0.00000 0.00672 0.00283 0.00954 2.27398 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.014046 0.001800 NO RMS Displacement 0.006708 0.001200 NO Predicted change in Energy=-1.166085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.082562 -0.139876 -0.663391 2 8 0 0.078697 0.126688 3.254241 3 1 0 0.953209 0.079978 3.655437 4 1 0 -0.343595 0.894891 3.653545 5 1 0 -0.590430 -0.948445 -0.787608 6 1 0 -0.017360 -0.033498 0.294651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.930000 0.000000 3 H 4.446733 0.963282 0.000000 4 H 4.446889 0.963281 1.531596 0.000000 5 H 0.962883 4.235585 4.814678 4.814837 0.000000 6 H 0.966132 2.965478 3.499967 3.500073 1.528666 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 221.6763133 3.5597571 3.5576437 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.7306028655 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= 78 RedAO= T EigKep= 2.22D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002971 0.000296 -0.003714 Rot= 1.000000 0.000184 -0.000306 -0.000242 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922934004 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 0.000085638 0.000142429 0.002027308 2 8 -0.000082700 -0.000136796 -0.002027053 3 1 0.000002296 -0.000001181 0.000000815 4 1 -0.000002132 0.000001740 0.000000833 5 1 -0.000000110 -0.000000507 -0.000000313 6 1 -0.000002992 -0.000005685 -0.000001591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027308 RMS 0.000677911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001356194 RMS 0.000428677 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.28D-07 DEPred=-1.17D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.26D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08781 R2 -0.01534 0.55494 R3 0.12034 -0.00453 0.25043 R4 -0.00208 -0.00269 -0.00069 0.54082 R5 -0.00300 -0.00499 -0.00113 -0.00473 0.54227 R6 -0.05669 0.00032 -0.09892 -0.00328 -0.00301 A1 0.01615 0.02265 0.02199 0.00391 0.00394 A2 -0.00769 -0.00307 -0.00668 0.02037 0.02063 A3 -0.00107 -0.00156 -0.00260 0.00045 -0.00000 A4 -0.00149 0.00013 -0.00397 0.00191 0.00274 A5 -0.00470 -0.00004 -0.00846 0.00027 0.00040 A6 0.00031 0.00021 0.00022 0.00101 0.00085 D1 -0.00230 0.00125 -0.00475 -0.00001 -0.00041 D2 0.00228 -0.00131 0.00481 -0.00036 0.00012 D3 -0.00109 0.00212 -0.00172 0.00008 -0.00045 R6 A1 A2 A3 A4 R6 0.07396 A1 -0.00677 0.15635 A2 0.00373 -0.00203 0.11679 A3 0.00132 -0.00234 -0.00689 0.02377 A4 0.00182 -0.00280 -0.01278 0.01108 0.00997 A5 0.00607 -0.00186 0.00234 -0.00092 0.00026 A6 -0.00018 0.00010 -0.00151 -0.00132 0.00086 D1 0.00274 -0.00328 -0.01132 0.00380 0.00141 D2 -0.00274 0.00329 0.01172 -0.00353 -0.00174 D3 0.00100 -0.00055 -0.00267 -0.01334 -0.00769 A5 A6 D1 D2 D3 A5 0.00394 A6 0.00019 0.00251 D1 -0.00081 -0.00110 0.00403 D2 0.00076 0.00062 -0.00358 0.00376 D3 0.00102 -0.00049 0.00038 -0.00023 0.01146 ITU= 0 0 1 0 Eigenvalues --- 0.00026 0.00068 0.00149 0.00350 0.00551 Eigenvalues --- 0.10322 0.15123 0.26620 0.53667 0.54601 Eigenvalues --- 0.557921000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.04899458D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.53399 0.22034 0.24567 Iteration 1 RMS(Cart)= 0.00184176 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.42662 -0.00136 -0.00000 0.00000 0.00000 7.42662 R2 1.81958 0.00000 0.00000 -0.00000 -0.00000 1.81958 R3 1.82573 -0.00068 0.00035 -0.00036 -0.00001 1.82572 R4 1.82034 0.00000 -0.00001 0.00002 0.00000 1.82034 R5 1.82034 0.00000 -0.00001 0.00002 0.00000 1.82034 R6 5.60394 -0.00068 -0.00051 0.00020 -0.00031 5.60363 A1 1.82966 0.00000 -0.00001 0.00006 0.00005 1.82971 A2 1.83798 -0.00000 0.00013 -0.00012 0.00001 1.83799 A3 2.02913 0.00000 -0.00147 0.00069 -0.00078 2.02835 A4 2.02927 -0.00000 -0.00044 -0.00049 -0.00093 2.02834 A5 3.07511 -0.00005 0.00187 0.00171 0.00358 3.07869 A6 3.14139 0.00000 -0.00032 0.00065 0.00033 3.14171 D1 2.04456 -0.00000 0.00191 -0.00056 0.00135 2.04592 D2 -2.04467 0.00000 -0.00013 -0.00094 -0.00107 -2.04574 D3 2.27398 -0.00000 -0.00222 0.00044 -0.00178 2.27221 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003958 0.001800 NO RMS Displacement 0.001842 0.001200 NO Predicted change in Energy=-6.648740D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.082342 -0.139441 -0.662655 2 8 0 0.078555 0.126368 3.255043 3 1 0 0.953570 0.080592 3.655253 4 1 0 -0.343299 0.895414 3.653193 5 1 0 -0.590050 -0.947670 -0.789702 6 1 0 -0.018475 -0.035525 0.295743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.930000 0.000000 3 H 4.445881 0.963283 0.000000 4 H 4.445848 0.963283 1.531603 0.000000 5 H 0.962882 4.237989 4.816400 4.816343 0.000000 6 H 0.966128 2.965313 3.499237 3.499232 1.528691 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 221.6674521 3.5597140 3.5576024 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.7305116716 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= 78 RedAO= T EigKep= 2.21D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000206 0.000422 0.001019 Rot= 1.000000 -0.000066 0.000030 -0.000014 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922934011 A.U. after 6 cycles NFock= 6 Conv=0.42D-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 0.000081975 0.000135470 0.002023030 2 8 -0.000084141 -0.000138838 -0.002027904 3 1 0.000000791 0.000000220 0.000000832 4 1 -0.000000088 0.000000719 0.000000702 5 1 -0.000000012 -0.000000259 -0.000000230 6 1 0.000001475 0.000002688 0.000003569 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027904 RMS 0.000677270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001355084 RMS 0.000428341 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.95D-09 DEPred=-6.65D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.55D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08749 R2 -0.01527 0.55493 R3 0.11990 -0.00437 0.24989 R4 -0.00206 -0.00273 -0.00042 0.54035 R5 -0.00292 -0.00502 -0.00080 -0.00510 0.54196 R6 -0.05654 0.00026 -0.09881 -0.00334 -0.00310 A1 0.01621 0.02265 0.02227 0.00381 0.00386 A2 -0.00735 -0.00308 -0.00644 0.02101 0.02110 A3 -0.00108 -0.00158 -0.00254 0.00048 -0.00000 A4 -0.00136 0.00011 -0.00369 0.00201 0.00279 A5 -0.00488 -0.00011 -0.00878 -0.00006 0.00012 A6 0.00026 0.00021 0.00015 0.00097 0.00082 D1 -0.00206 0.00122 -0.00425 0.00012 -0.00034 D2 0.00206 -0.00128 0.00435 -0.00046 0.00007 D3 -0.00090 0.00209 -0.00133 0.00002 -0.00051 R6 A1 A2 A3 A4 R6 0.07397 A1 -0.00691 0.15640 A2 0.00362 -0.00180 0.11531 A3 0.00128 -0.00223 -0.00701 0.02396 A4 0.00169 -0.00265 -0.01309 0.01123 0.01008 A5 0.00641 -0.00198 0.00256 -0.00099 0.00019 A6 -0.00014 0.00008 -0.00144 -0.00132 0.00087 D1 0.00248 -0.00310 -0.01167 0.00396 0.00152 D2 -0.00252 0.00311 0.01208 -0.00370 -0.00184 D3 0.00084 -0.00051 -0.00273 -0.01333 -0.00770 A5 A6 D1 D2 D3 A5 0.00389 A6 0.00018 0.00251 D1 -0.00089 -0.00109 0.00414 D2 0.00086 0.00061 -0.00369 0.00387 D3 0.00091 -0.00049 0.00038 -0.00022 0.01142 ITU= 0 0 0 1 0 Eigenvalues --- 0.00026 0.00069 0.00147 0.00336 0.00549 Eigenvalues --- 0.10293 0.15118 0.26593 0.53597 0.54601 Eigenvalues --- 0.557901000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.99973449D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.70118 0.39208 -0.05984 -0.03342 Iteration 1 RMS(Cart)= 0.00086155 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000053 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 7.42662 -0.00136 -0.00000 0.00000 -0.00000 7.42662 R2 1.81958 0.00000 0.00000 0.00000 0.00000 1.81958 R3 1.82572 -0.00067 -0.00004 0.00005 0.00001 1.82572 R4 1.82034 0.00000 0.00000 0.00000 0.00000 1.82034 R5 1.82034 0.00000 0.00000 0.00000 0.00000 1.82034 R6 5.60363 -0.00068 0.00019 -0.00006 0.00013 5.60376 A1 1.82971 0.00000 -0.00002 -0.00000 -0.00002 1.82969 A2 1.83799 -0.00000 -0.00002 0.00002 0.00000 1.83799 A3 2.02835 0.00000 0.00058 -0.00001 0.00057 2.02891 A4 2.02834 -0.00000 0.00045 0.00006 0.00051 2.02885 A5 3.07869 -0.00006 -0.00163 0.00005 -0.00158 3.07711 A6 3.14171 -0.00000 -0.00013 -0.00001 -0.00014 3.14158 D1 2.04592 -0.00000 -0.00113 -0.00001 -0.00114 2.04477 D2 -2.04574 0.00000 0.00019 0.00005 0.00024 -2.04550 D3 2.27221 -0.00000 0.00112 0.00005 0.00117 2.27338 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001795 0.001800 YES RMS Displacement 0.000862 0.001200 YES Predicted change in Energy=-3.190835D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.93 -DE/DX = -0.0014 ! ! R2 R(1,5) 0.9629 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9661 -DE/DX = -0.0007 ! ! R4 R(2,3) 0.9633 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9633 -DE/DX = 0.0 ! ! R6 R(2,6) 2.9653 -DE/DX = -0.0007 ! ! A1 A(5,1,6) 104.8345 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3088 -DE/DX = 0.0 ! ! A3 A(3,2,6) 116.2156 -DE/DX = 0.0 ! ! A4 A(4,2,6) 116.2152 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 176.396 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0068 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 117.2225 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -117.2123 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 130.1879 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01089966 RMS(Int)= 0.00844380 Iteration 2 RMS(Cart)= 0.00001086 RMS(Int)= 0.00844380 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00844380 Iteration 1 RMS(Cart)= 0.00362554 RMS(Int)= 0.00280997 Iteration 2 RMS(Cart)= 0.00120630 RMS(Int)= 0.00310630 Iteration 3 RMS(Cart)= 0.00040141 RMS(Int)= 0.00331815 Iteration 4 RMS(Cart)= 0.00013358 RMS(Int)= 0.00339840 Iteration 5 RMS(Cart)= 0.00004445 RMS(Int)= 0.00342608 Iteration 6 RMS(Cart)= 0.00001479 RMS(Int)= 0.00343540 Iteration 7 RMS(Cart)= 0.00000492 RMS(Int)= 0.00343851 Iteration 8 RMS(Cart)= 0.00000164 RMS(Int)= 0.00343954 Iteration 9 RMS(Cart)= 0.00000055 RMS(Int)= 0.00343989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.084423 -0.142645 -0.679948 2 8 0 0.080159 0.129028 3.267292 3 1 0 0.955183 0.083071 3.667463 4 1 0 -0.341615 0.898115 3.665445 5 1 0 -0.591921 -0.951067 -0.806607 6 1 0 -0.019425 -0.036765 0.293230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.960000 0.000000 3 H 4.475680 0.963284 0.000000 4 H 4.475687 0.963284 1.531661 0.000000 5 H 0.962883 4.267897 4.845645 4.845759 0.000000 6 H 0.981077 2.980343 3.514209 3.514206 1.540565 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 221.7417400 3.5076103 3.5055371 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.5662673249 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= 78 RedAO= T EigKep= 2.27D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001423 -0.002075 -0.003344 Rot= 1.000000 0.000329 -0.000213 -0.000007 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922616127 A.U. after 8 cycles NFock= 8 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 0.001355804 0.002197032 0.015569970 2 8 -0.000084607 -0.000139716 -0.002027865 3 1 -0.000006650 0.000007270 0.000008359 4 1 0.000009322 -0.000002915 0.000008306 5 1 -0.000106796 -0.000169109 0.000412632 6 1 -0.001167073 -0.001892562 -0.013971402 ------------------------------------------------------------------- Cartesian Forces: Max 0.015569970 RMS 0.005019864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010115487 RMS 0.003223723 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 0.08749 R2 -0.01527 0.55493 R3 0.11990 -0.00437 0.24989 R4 -0.00206 -0.00273 -0.00042 0.54035 R5 -0.00292 -0.00502 -0.00080 -0.00510 0.54196 R6 -0.05654 0.00026 -0.09881 -0.00334 -0.00310 A1 0.01621 0.02265 0.02227 0.00381 0.00386 A2 -0.00735 -0.00308 -0.00644 0.02101 0.02110 A3 -0.00108 -0.00158 -0.00254 0.00048 -0.00000 A4 -0.00136 0.00011 -0.00369 0.00201 0.00279 A5 -0.00488 -0.00011 -0.00878 -0.00006 0.00012 A6 0.00026 0.00021 0.00015 0.00097 0.00082 D1 -0.00206 0.00122 -0.00425 0.00012 -0.00034 D2 0.00206 -0.00128 0.00435 -0.00046 0.00007 D3 -0.00090 0.00209 -0.00133 0.00002 -0.00051 R6 A1 A2 A3 A4 R6 0.07397 A1 -0.00691 0.15640 A2 0.00362 -0.00180 0.11531 A3 0.00128 -0.00223 -0.00701 0.02396 A4 0.00169 -0.00265 -0.01309 0.01123 0.01008 A5 0.00641 -0.00198 0.00256 -0.00099 0.00019 A6 -0.00014 0.00008 -0.00144 -0.00132 0.00087 D1 0.00248 -0.00310 -0.01167 0.00396 0.00152 D2 -0.00252 0.00311 0.01208 -0.00370 -0.00184 D3 0.00084 -0.00051 -0.00273 -0.01333 -0.00770 A5 A6 D1 D2 D3 A5 0.00389 A6 0.00018 0.00251 D1 -0.00089 -0.00109 0.00414 D2 0.00086 0.00061 -0.00369 0.00387 D3 0.00091 -0.00049 0.00038 -0.00022 0.01142 ITU= 0 Eigenvalues --- 0.00026 0.00069 0.00147 0.00336 0.00550 Eigenvalues --- 0.10294 0.15118 0.26593 0.53597 0.54601 Eigenvalues --- 0.557901000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.83573011D-04 EMin= 2.60285274D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01009549 RMS(Int)= 0.00006674 Iteration 2 RMS(Cart)= 0.00006721 RMS(Int)= 0.00001455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001455 Iteration 1 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.48331 -0.00605 0.00000 0.00000 -0.00000 7.48331 R2 1.81958 0.00014 0.00000 0.00004 0.00004 1.81962 R3 1.85397 -0.01012 0.00000 -0.02712 -0.02707 1.82689 R4 1.82034 -0.00000 0.00000 0.00016 0.00016 1.82050 R5 1.82034 -0.00000 0.00000 0.00013 0.00013 1.82047 R6 5.63203 0.00403 0.00000 0.02815 0.02819 5.66023 A1 1.82969 -0.00079 0.00000 -0.00017 -0.00017 1.82952 A2 1.83808 0.00002 0.00000 -0.00043 -0.00044 1.83765 A3 2.02890 0.00000 0.00000 0.00416 0.00415 2.03305 A4 2.02889 0.00002 0.00000 0.00079 0.00079 2.02968 A5 3.07955 0.00035 0.00000 -0.01215 -0.01214 3.06740 A6 3.14158 0.00000 0.00000 0.00450 0.00450 3.14608 D1 2.04490 0.00004 0.00000 0.00014 0.00014 2.04504 D2 -2.04563 -0.00004 0.00000 0.00675 0.00675 -2.03888 D3 2.27348 0.00004 0.00000 0.00588 0.00588 2.27936 Item Value Threshold Converged? Maximum Force 0.007103 0.000450 NO RMS Force 0.002687 0.000300 NO Maximum Displacement 0.029284 0.001800 NO RMS Displacement 0.010087 0.001200 NO Predicted change in Energy=-1.920675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.085385 -0.143401 -0.679973 2 8 0 0.081502 0.129185 3.267107 3 1 0 0.954327 0.082706 3.672188 4 1 0 -0.343572 0.895730 3.666821 5 1 0 -0.594832 -0.952074 -0.797001 6 1 0 -0.014081 -0.032408 0.277734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.959999 0.000000 3 H 4.480338 0.963366 0.000000 4 H 4.476725 0.963354 1.531528 0.000000 5 H 0.962904 4.259521 4.841932 4.837687 0.000000 6 H 0.966751 2.995263 3.531767 3.529294 1.529089 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 221.6745104 3.5071027 3.5050555 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.6245756549 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= 78 RedAO= T EigKep= 2.24D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000891 -0.000740 -0.000141 Rot= 1.000000 0.000066 -0.000219 -0.000203 Ang= 0.04 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.922820193 A.U. after 9 cycles NFock= 9 Conv=0.13D-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 0.000150749 0.000232768 0.002659394 2 8 -0.000020609 -0.000057061 -0.001883290 3 1 -0.000071891 -0.000014072 -0.000041740 4 1 0.000013664 -0.000059569 -0.000033158 5 1 0.000000536 -0.000000041 0.000009122 6 1 -0.000072449 -0.000102026 -0.000710327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002659394 RMS 0.000789936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001549354 RMS 0.000508093 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= -2.04D-04 DEPred=-1.92D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 4.7036D-01 1.2706D-01 Trust test= 1.06D+00 RLast= 4.24D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08335 R2 -0.01527 0.55494 R3 0.11294 -0.00441 0.23855 R4 -0.00307 -0.00270 -0.00245 0.54037 R5 -0.00376 -0.00499 -0.00247 -0.00509 0.54197 R6 -0.05301 0.00027 -0.09303 -0.00233 -0.00228 A1 0.01591 0.02263 0.02188 0.00364 0.00371 A2 -0.00458 -0.00317 -0.00095 0.02101 0.02110 A3 0.00029 -0.00162 0.00015 0.00049 -0.00000 A4 0.00025 0.00006 -0.00052 0.00201 0.00279 A5 -0.00469 -0.00010 -0.00851 0.00002 0.00019 A6 0.00018 0.00021 -0.00002 0.00097 0.00082 D1 -0.00033 0.00117 -0.00086 0.00013 -0.00033 D2 0.00029 -0.00122 0.00086 -0.00048 0.00006 D3 -0.00063 0.00209 -0.00081 0.00002 -0.00051 R6 A1 A2 A3 A4 R6 0.07103 A1 -0.00670 0.15642 A2 0.00090 -0.00134 0.11518 A3 -0.00006 -0.00200 -0.00708 0.02392 A4 0.00012 -0.00239 -0.01318 0.01119 0.01002 A5 0.00627 -0.00198 0.00234 -0.00110 0.00007 A6 -0.00006 0.00007 -0.00144 -0.00132 0.00087 D1 0.00080 -0.00282 -0.01178 0.00390 0.00144 D2 -0.00079 0.00282 0.01220 -0.00364 -0.00177 D3 0.00058 -0.00047 -0.00276 -0.01334 -0.00772 A5 A6 D1 D2 D3 A5 0.00389 A6 0.00019 0.00251 D1 -0.00102 -0.00109 0.00405 D2 0.00100 0.00061 -0.00360 0.00378 D3 0.00089 -0.00049 0.00036 -0.00020 0.01141 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00069 0.00147 0.00336 0.00551 Eigenvalues --- 0.10302 0.15085 0.25336 0.53599 0.54600 Eigenvalues --- 0.557881000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.72890692D-07 EMin= 2.60235089D-04 Quartic linear search produced a step of 0.05044. Iteration 1 RMS(Cart)= 0.00748919 RMS(Int)= 0.00006814 Iteration 2 RMS(Cart)= 0.00005874 RMS(Int)= 0.00001812 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001812 Iteration 1 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000618 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000684 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.48331 -0.00155 -0.00000 0.00000 -0.00000 7.48331 R2 1.81962 -0.00000 0.00000 -0.00003 -0.00003 1.81959 R3 1.82689 -0.00113 -0.00137 -0.00011 -0.00141 1.82548 R4 1.82050 -0.00008 0.00001 -0.00017 -0.00016 1.82033 R5 1.82047 -0.00007 0.00001 -0.00015 -0.00015 1.82033 R6 5.66023 -0.00041 0.00142 -0.00121 0.00027 5.66049 A1 1.82952 -0.00002 -0.00001 0.00033 0.00033 1.82984 A2 1.83765 0.00002 -0.00002 0.00026 0.00023 1.83788 A3 2.03305 -0.00001 0.00021 -0.00422 -0.00401 2.02904 A4 2.02968 -0.00000 0.00004 0.00011 0.00015 2.02984 A5 3.06740 -0.00002 -0.00061 0.01270 0.01210 3.07950 A6 3.14608 -0.00000 0.00023 -0.00752 -0.00730 3.13878 D1 2.04504 -0.00001 0.00001 -0.00771 -0.00770 2.03734 D2 -2.03888 0.00001 0.00034 -0.01412 -0.01377 -2.05265 D3 2.27936 0.00001 0.00030 -0.00544 -0.00514 2.27422 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.015448 0.001800 NO RMS Displacement 0.007500 0.001200 NO Predicted change in Energy=-5.479970D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.085134 -0.141742 -0.677602 2 8 0 0.079646 0.129765 3.269641 3 1 0 0.954652 0.081269 3.669540 4 1 0 -0.340023 0.899444 3.668858 5 1 0 -0.588926 -0.952502 -0.804153 6 1 0 -0.022256 -0.036496 0.280591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.959999 0.000000 3 H 4.475325 0.963279 0.000000 4 H 4.476690 0.963277 1.531533 0.000000 5 H 0.962888 4.267796 4.844093 4.847626 0.000000 6 H 0.966004 2.995404 3.528909 3.529492 1.528675 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 221.7951281 3.5067812 3.5046827 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.6277856311 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= 78 RedAO= T EigKep= 2.23D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000069 0.001951 0.003247 Rot= 1.000000 -0.000091 0.000190 0.000138 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922820679 A.U. after 7 cycles NFock= 7 Conv=0.82D-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 0.000074048 0.000123894 0.001939051 2 8 -0.000078724 -0.000134631 -0.001961461 3 1 -0.000001039 -0.000001283 0.000001474 4 1 -0.000003777 -0.000000629 0.000001608 5 1 -0.000001208 0.000001277 0.000000983 6 1 0.000010701 0.000011372 0.000018346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001961461 RMS 0.000652048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001304884 RMS 0.000412528 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.86D-07 DEPred=-5.48D-07 R= 8.87D-01 Trust test= 8.87D-01 RLast= 2.22D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08702 R2 -0.01540 0.55494 R3 0.12005 -0.00469 0.25233 R4 -0.00297 -0.00275 -0.00234 0.54003 R5 -0.00335 -0.00503 -0.00173 -0.00527 0.54191 R6 -0.05647 0.00041 -0.09973 -0.00236 -0.00262 A1 0.01585 0.02262 0.02173 0.00355 0.00366 A2 -0.00456 -0.00315 -0.00088 0.02112 0.02116 A3 0.00001 -0.00163 -0.00044 0.00034 -0.00011 A4 0.00031 0.00006 -0.00040 0.00203 0.00281 A5 -0.00548 -0.00007 -0.01004 0.00002 0.00011 A6 -0.00006 0.00020 -0.00051 0.00086 0.00073 D1 -0.00024 0.00117 -0.00067 0.00014 -0.00032 D2 0.00025 -0.00122 0.00078 -0.00048 0.00005 D3 -0.00037 0.00209 -0.00027 0.00014 -0.00042 R6 A1 A2 A3 A4 R6 0.07429 A1 -0.00663 0.15639 A2 0.00087 -0.00131 0.11514 A3 0.00024 -0.00204 -0.00704 0.02389 A4 0.00006 -0.00238 -0.01319 0.01119 0.01002 A5 0.00701 -0.00197 0.00233 -0.00104 0.00005 A6 0.00019 0.00004 -0.00141 -0.00134 0.00087 D1 0.00071 -0.00282 -0.01178 0.00390 0.00144 D2 -0.00075 0.00282 0.01220 -0.00364 -0.00177 D3 0.00031 -0.00044 -0.00280 -0.01332 -0.00772 A5 A6 D1 D2 D3 A5 0.00406 A6 0.00024 0.00249 D1 -0.00104 -0.00109 0.00405 D2 0.00101 0.00061 -0.00360 0.00378 D3 0.00083 -0.00047 0.00037 -0.00020 0.01139 ITU= 0 1 0 Eigenvalues --- 0.00026 0.00070 0.00146 0.00338 0.00550 Eigenvalues --- 0.10289 0.15144 0.26797 0.53560 0.54599 Eigenvalues --- 0.557911000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.88281457D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.22350 0.77650 Iteration 1 RMS(Cart)= 0.00604888 RMS(Int)= 0.00004056 Iteration 2 RMS(Cart)= 0.00003587 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000923 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.48331 -0.00130 0.00000 0.00000 0.00000 7.48332 R2 1.81959 -0.00000 0.00002 -0.00002 0.00000 1.81960 R3 1.82548 -0.00064 0.00110 -0.00107 0.00002 1.82550 R4 1.82033 -0.00000 0.00013 -0.00014 -0.00001 1.82032 R5 1.82033 0.00000 0.00011 -0.00012 -0.00000 1.82033 R6 5.66049 -0.00066 -0.00021 0.00111 0.00090 5.66139 A1 1.82984 -0.00000 -0.00025 0.00011 -0.00014 1.82970 A2 1.83788 -0.00000 -0.00018 0.00022 0.00002 1.83790 A3 2.02904 0.00000 0.00312 0.00154 0.00464 2.03368 A4 2.02984 -0.00000 -0.00012 0.00338 0.00324 2.03308 A5 3.07950 -0.00008 -0.00939 -0.00051 -0.00990 3.06960 A6 3.13878 0.00000 0.00567 -0.00249 0.00317 3.14195 D1 2.03734 -0.00000 0.00598 -0.00410 0.00186 2.03921 D2 -2.05265 0.00001 0.01069 0.00107 0.01178 -2.04087 D3 2.27422 -0.00000 0.00399 0.00491 0.00891 2.28312 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.010694 0.001800 NO RMS Displacement 0.006048 0.001200 NO Predicted change in Energy=-9.085860D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.085239 -0.143495 -0.680069 2 8 0 0.081446 0.130912 3.266894 3 1 0 0.953994 0.081300 3.671981 4 1 0 -0.342621 0.896409 3.669487 5 1 0 -0.592980 -0.953021 -0.798493 6 1 0 -0.016643 -0.032367 0.277076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.960001 0.000000 3 H 4.480054 0.963274 0.000000 4 H 4.479541 0.963275 1.531541 0.000000 5 H 0.962890 4.261119 4.842323 4.842098 0.000000 6 H 0.966014 2.995879 3.532766 3.532327 1.528600 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 222.0135025 3.5066342 3.5045029 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.6273863448 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= 78 RedAO= T EigKep= 2.24D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000313 -0.001709 -0.003454 Rot= 1.000000 0.000251 -0.000155 0.000016 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922820782 A.U. after 7 cycles NFock= 7 Conv=0.61D-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 0.000084706 0.000138472 0.001950960 2 8 -0.000080009 -0.000131486 -0.001953611 3 1 0.000001792 -0.000002948 -0.000000871 4 1 -0.000003426 0.000000026 -0.000000566 5 1 -0.000000244 -0.000000262 -0.000000749 6 1 -0.000002820 -0.000003802 0.000004838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001953611 RMS 0.000652898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001307310 RMS 0.000413192 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.03D-07 DEPred=-9.09D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.90D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08713 R2 -0.01528 0.55494 R3 0.12028 -0.00446 0.25281 R4 -0.00260 -0.00275 -0.00171 0.53990 R5 -0.00312 -0.00503 -0.00135 -0.00531 0.54193 R6 -0.05642 0.00030 -0.09966 -0.00260 -0.00275 A1 0.01619 0.02263 0.02242 0.00361 0.00367 A2 -0.00434 -0.00314 -0.00044 0.02130 0.02129 A3 -0.00061 -0.00166 -0.00162 -0.00002 -0.00036 A4 0.00005 0.00005 -0.00089 0.00196 0.00276 A5 -0.00517 -0.00005 -0.00940 0.00014 0.00021 A6 0.00008 0.00019 -0.00025 0.00080 0.00068 D1 -0.00051 0.00117 -0.00120 0.00005 -0.00037 D2 0.00047 -0.00123 0.00122 -0.00042 0.00008 D3 -0.00004 0.00211 0.00036 0.00037 -0.00026 R6 A1 A2 A3 A4 R6 0.07411 A1 -0.00695 0.15654 A2 0.00064 -0.00127 0.11510 A3 0.00082 -0.00210 -0.00699 0.02384 A4 0.00029 -0.00243 -0.01319 0.01119 0.01002 A5 0.00673 -0.00187 0.00237 -0.00118 -0.00001 A6 0.00006 0.00007 -0.00139 -0.00133 0.00088 D1 0.00098 -0.00287 -0.01177 0.00386 0.00144 D2 -0.00098 0.00285 0.01217 -0.00356 -0.00175 D3 -0.00000 -0.00043 -0.00285 -0.01323 -0.00770 A5 A6 D1 D2 D3 A5 0.00404 A6 0.00028 0.00247 D1 -0.00111 -0.00109 0.00404 D2 0.00107 0.00060 -0.00357 0.00373 D3 0.00092 -0.00049 0.00041 -0.00027 0.01130 ITU= 0 0 1 0 Eigenvalues --- 0.00026 0.00064 0.00144 0.00337 0.00554 Eigenvalues --- 0.10284 0.15133 0.26836 0.53556 0.54597 Eigenvalues --- 0.557901000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.61246021D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.75708 0.16849 0.07443 Iteration 1 RMS(Cart)= 0.00162020 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.48332 -0.00131 -0.00000 0.00000 -0.00000 7.48332 R2 1.81960 0.00000 0.00000 -0.00000 -0.00000 1.81960 R3 1.82550 -0.00065 0.00010 -0.00010 0.00000 1.82550 R4 1.82032 0.00000 0.00001 -0.00001 0.00000 1.82033 R5 1.82033 0.00000 0.00001 -0.00001 0.00000 1.82033 R6 5.66139 -0.00065 -0.00024 -0.00007 -0.00031 5.66108 A1 1.82970 0.00000 0.00001 0.00003 0.00005 1.82974 A2 1.83790 0.00000 -0.00002 0.00005 0.00003 1.83793 A3 2.03368 -0.00000 -0.00083 0.00002 -0.00081 2.03287 A4 2.03308 -0.00000 -0.00080 0.00036 -0.00044 2.03264 A5 3.06960 -0.00006 0.00150 0.00169 0.00319 3.07279 A6 3.14195 -0.00000 -0.00023 -0.00021 -0.00044 3.14151 D1 2.03921 -0.00000 0.00012 0.00090 0.00102 2.04022 D2 -2.04087 0.00000 -0.00184 0.00097 -0.00087 -2.04174 D3 2.28312 -0.00000 -0.00178 0.00035 -0.00143 2.28169 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003578 0.001800 NO RMS Displacement 0.001620 0.001200 NO Predicted change in Energy=-8.920285D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.084897 -0.143211 -0.679457 2 8 0 0.081259 0.130766 3.267559 3 1 0 0.954304 0.081740 3.671646 4 1 0 -0.342307 0.896888 3.669490 5 1 0 -0.592572 -0.952407 -0.800387 6 1 0 -0.017829 -0.034037 0.278024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.960000 0.000000 3 H 4.479134 0.963275 0.000000 4 H 4.478995 0.963275 1.531558 0.000000 5 H 0.962889 4.263273 4.843693 4.843792 0.000000 6 H 0.966015 2.995713 3.532014 3.531848 1.528627 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 222.0237448 3.5065748 3.5044399 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.6272380951 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= 78 RedAO= T EigKep= 2.23D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000361 0.000273 0.000846 Rot= 1.000000 -0.000035 0.000050 0.000033 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922820792 A.U. after 6 cycles NFock= 6 Conv=0.35D-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 0.000080925 0.000133885 0.001951629 2 8 -0.000082448 -0.000135708 -0.001956122 3 1 0.000000203 -0.000000214 0.000000014 4 1 -0.000000369 0.000000008 0.000000249 5 1 -0.000000053 -0.000000094 -0.000000323 6 1 0.000001742 0.000002123 0.000004553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956122 RMS 0.000653409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001307959 RMS 0.000413410 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.34D-09 DEPred=-8.92D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.89D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08683 R2 -0.01523 0.55494 R3 0.11981 -0.00436 0.25211 R4 -0.00239 -0.00273 -0.00135 0.53990 R5 -0.00302 -0.00501 -0.00120 -0.00526 0.54200 R6 -0.05619 0.00028 -0.09934 -0.00268 -0.00274 A1 0.01623 0.02262 0.02254 0.00362 0.00365 A2 -0.00463 -0.00315 -0.00103 0.02137 0.02130 A3 -0.00059 -0.00167 -0.00162 -0.00033 -0.00059 A4 0.00004 0.00005 -0.00091 0.00188 0.00270 A5 -0.00552 -0.00009 -0.01014 0.00009 0.00012 A6 0.00018 0.00019 -0.00006 0.00077 0.00066 D1 -0.00048 0.00117 -0.00114 -0.00002 -0.00041 D2 0.00039 -0.00123 0.00106 -0.00039 0.00010 D3 -0.00012 0.00211 0.00023 0.00054 -0.00015 R6 A1 A2 A3 A4 R6 0.07394 A1 -0.00700 0.15654 A2 0.00103 -0.00143 0.11500 A3 0.00077 -0.00197 -0.00677 0.02366 A4 0.00030 -0.00241 -0.01319 0.01118 0.01003 A5 0.00728 -0.00207 0.00228 -0.00094 -0.00004 A6 -0.00004 0.00009 -0.00140 -0.00136 0.00088 D1 0.00092 -0.00282 -0.01173 0.00378 0.00144 D2 -0.00087 0.00279 0.01212 -0.00346 -0.00175 D3 0.00011 -0.00055 -0.00304 -0.01306 -0.00769 A5 A6 D1 D2 D3 A5 0.00394 A6 0.00026 0.00247 D1 -0.00108 -0.00109 0.00402 D2 0.00103 0.00060 -0.00355 0.00371 D3 0.00068 -0.00047 0.00048 -0.00035 0.01115 ITU= 0 0 0 1 0 Eigenvalues --- 0.00026 0.00064 0.00143 0.00317 0.00543 Eigenvalues --- 0.10249 0.15125 0.26775 0.53567 0.54596 Eigenvalues --- 0.557901000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.73170243D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.76492 0.33616 -0.06444 -0.03664 Iteration 1 RMS(Cart)= 0.00072008 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000068 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 7.48332 -0.00131 0.00000 0.00000 -0.00000 7.48332 R2 1.81960 0.00000 -0.00000 0.00000 0.00000 1.81960 R3 1.82550 -0.00065 -0.00005 0.00006 0.00001 1.82551 R4 1.82033 0.00000 -0.00001 0.00001 -0.00000 1.82032 R5 1.82033 0.00000 -0.00001 0.00000 -0.00000 1.82032 R6 5.66108 -0.00065 0.00017 -0.00006 0.00012 5.66119 A1 1.82974 0.00000 -0.00001 -0.00000 -0.00001 1.82973 A2 1.83793 -0.00000 0.00000 0.00000 0.00001 1.83794 A3 2.03287 0.00000 0.00051 -0.00003 0.00048 2.03335 A4 2.03264 -0.00000 0.00044 0.00005 0.00048 2.03313 A5 3.07279 -0.00006 -0.00131 0.00000 -0.00130 3.07149 A6 3.14151 0.00000 0.00016 0.00002 0.00018 3.14169 D1 2.04022 -0.00000 -0.00033 -0.00002 -0.00035 2.03987 D2 -2.04174 0.00000 0.00089 0.00000 0.00090 -2.04084 D3 2.28169 -0.00000 0.00105 -0.00000 0.00105 2.28274 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001414 0.001800 YES RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-2.489642D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.96 -DE/DX = -0.0013 ! ! R2 R(1,5) 0.9629 -DE/DX = 0.0 ! ! R3 R(1,6) 0.966 -DE/DX = -0.0006 ! ! R4 R(2,3) 0.9633 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9633 -DE/DX = 0.0 ! ! R6 R(2,6) 2.9957 -DE/DX = -0.0007 ! ! A1 A(5,1,6) 104.8365 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3057 -DE/DX = 0.0 ! ! A3 A(3,2,6) 116.4749 -DE/DX = 0.0 ! ! A4 A(4,2,6) 116.4619 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 176.0581 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 179.9955 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 116.8962 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -116.983 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 130.7315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01093510 RMS(Int)= 0.00844243 Iteration 2 RMS(Cart)= 0.00001191 RMS(Int)= 0.00844243 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00844243 Iteration 1 RMS(Cart)= 0.00363593 RMS(Int)= 0.00280862 Iteration 2 RMS(Cart)= 0.00120934 RMS(Int)= 0.00310477 Iteration 3 RMS(Cart)= 0.00040229 RMS(Int)= 0.00331641 Iteration 4 RMS(Cart)= 0.00013383 RMS(Int)= 0.00339655 Iteration 5 RMS(Cart)= 0.00004452 RMS(Int)= 0.00342419 Iteration 6 RMS(Cart)= 0.00001481 RMS(Int)= 0.00343348 Iteration 7 RMS(Cart)= 0.00000493 RMS(Int)= 0.00343659 Iteration 8 RMS(Cart)= 0.00000164 RMS(Int)= 0.00343762 Iteration 9 RMS(Cart)= 0.00000055 RMS(Int)= 0.00343797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.086859 -0.146444 -0.696658 2 8 0 0.082911 0.133398 3.279893 3 1 0 0.956008 0.084463 3.683880 4 1 0 -0.340736 0.899523 3.681730 5 1 0 -0.594674 -0.955550 -0.817603 6 1 0 -0.018691 -0.035653 0.275633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.990000 0.000000 3 H 4.508881 0.963274 0.000000 4 H 4.508746 0.963274 1.531624 0.000000 5 H 0.962890 4.293530 4.873355 4.873374 0.000000 6 H 0.980955 3.010728 3.546916 3.546797 1.540497 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 222.1058342 3.4556108 3.4535130 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.4644108898 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= 78 RedAO= T EigKep= 2.29D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001249 -0.002084 -0.003226 Rot= 1.000000 0.000324 -0.000201 0.000004 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922507050 A.U. after 8 cycles NFock= 8 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 0.001398887 0.002263397 0.015484892 2 8 -0.000084030 -0.000138563 -0.001957309 3 1 -0.000006923 0.000007837 0.000008656 4 1 0.000009980 -0.000002896 0.000008673 5 1 -0.000105387 -0.000166982 0.000413811 6 1 -0.001212526 -0.001962792 -0.013958723 ------------------------------------------------------------------- Cartesian Forces: Max 0.015484892 RMS 0.005006098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010095410 RMS 0.003215426 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 0.08683 R2 -0.01523 0.55494 R3 0.11981 -0.00436 0.25211 R4 -0.00239 -0.00273 -0.00135 0.53990 R5 -0.00302 -0.00501 -0.00120 -0.00526 0.54200 R6 -0.05619 0.00028 -0.09934 -0.00268 -0.00274 A1 0.01623 0.02262 0.02254 0.00362 0.00365 A2 -0.00463 -0.00315 -0.00103 0.02137 0.02130 A3 -0.00059 -0.00167 -0.00162 -0.00033 -0.00059 A4 0.00004 0.00005 -0.00091 0.00188 0.00270 A5 -0.00552 -0.00009 -0.01014 0.00009 0.00012 A6 0.00018 0.00019 -0.00006 0.00077 0.00066 D1 -0.00048 0.00117 -0.00114 -0.00002 -0.00041 D2 0.00039 -0.00123 0.00106 -0.00039 0.00010 D3 -0.00012 0.00211 0.00023 0.00054 -0.00015 R6 A1 A2 A3 A4 R6 0.07394 A1 -0.00700 0.15654 A2 0.00103 -0.00143 0.11500 A3 0.00077 -0.00197 -0.00677 0.02366 A4 0.00030 -0.00241 -0.01319 0.01118 0.01003 A5 0.00728 -0.00207 0.00228 -0.00094 -0.00004 A6 -0.00004 0.00009 -0.00140 -0.00136 0.00088 D1 0.00092 -0.00282 -0.01173 0.00378 0.00144 D2 -0.00087 0.00279 0.01212 -0.00346 -0.00175 D3 0.00011 -0.00055 -0.00304 -0.01306 -0.00769 A5 A6 D1 D2 D3 A5 0.00394 A6 0.00026 0.00247 D1 -0.00108 -0.00109 0.00402 D2 0.00103 0.00060 -0.00355 0.00371 D3 0.00068 -0.00047 0.00048 -0.00035 0.01115 ITU= 0 Eigenvalues --- 0.00026 0.00064 0.00143 0.00317 0.00543 Eigenvalues --- 0.10250 0.15125 0.26774 0.53567 0.54596 Eigenvalues --- 0.557901000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.81574286D-04 EMin= 2.55968239D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01148533 RMS(Int)= 0.00008837 Iteration 2 RMS(Cart)= 0.00009002 RMS(Int)= 0.00002378 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002378 Iteration 1 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000584 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.54001 -0.00600 0.00000 0.00000 -0.00000 7.54001 R2 1.81960 0.00014 0.00000 0.00004 0.00004 1.81963 R3 1.85374 -0.01010 0.00000 -0.02698 -0.02692 1.82682 R4 1.82032 -0.00000 0.00000 0.00003 0.00003 1.82036 R5 1.82032 -0.00000 0.00000 0.00003 0.00003 1.82036 R6 5.68945 0.00405 0.00000 0.02820 0.02826 5.71771 A1 1.82973 -0.00079 0.00000 -0.00014 -0.00014 1.82959 A2 1.83805 0.00002 0.00000 0.00011 0.00007 1.83812 A3 2.03334 0.00000 0.00000 0.00151 0.00147 2.03481 A4 2.03317 0.00003 0.00000 0.00976 0.00974 2.04291 A5 3.07414 0.00038 0.00000 -0.01332 -0.01331 3.06084 A6 3.14169 -0.00000 0.00000 -0.00435 -0.00435 3.13734 D1 2.04001 0.00005 0.00000 -0.00937 -0.00938 2.03063 D2 -2.04098 -0.00005 0.00000 0.00465 0.00466 -2.03632 D3 2.28285 0.00004 0.00000 0.00990 0.00992 2.29277 Item Value Threshold Converged? Maximum Force 0.007110 0.000450 NO RMS Force 0.002688 0.000300 NO Maximum Displacement 0.031535 0.001800 NO RMS Displacement 0.011465 0.001200 NO Predicted change in Energy=-1.911069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.086759 -0.148487 -0.697684 2 8 0 0.082853 0.136896 3.278481 3 1 0 0.954390 0.080947 3.684958 4 1 0 -0.341328 0.897756 3.689687 5 1 0 -0.595042 -0.958906 -0.807512 6 1 0 -0.016156 -0.028468 0.258945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.989999 0.000000 3 H 4.510452 0.963291 0.000000 4 H 4.517572 0.963291 1.531694 0.000000 5 H 0.962908 4.284351 4.864598 4.871998 0.000000 6 H 0.966710 3.025681 3.562513 3.568420 1.529102 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 222.4090376 3.4547043 3.4525302 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.5219815242 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= 78 RedAO= T EigKep= 2.26D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000362 -0.001616 -0.001621 Rot= 1.000000 0.000496 0.000063 0.000432 Ang= 0.08 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.922710857 A.U. after 9 cycles NFock= 9 Conv=0.16D-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 0.000151163 0.000253759 0.002650495 2 8 -0.000071386 -0.000130141 -0.001882228 3 1 -0.000033876 0.000018476 0.000003366 4 1 0.000028885 -0.000022510 -0.000008359 5 1 -0.000001679 -0.000000585 0.000013758 6 1 -0.000073106 -0.000118998 -0.000777032 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650495 RMS 0.000792449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001525266 RMS 0.000503558 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= -2.04D-04 DEPred=-1.91D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-02 DXNew= 4.7036D-01 1.3497D-01 Trust test= 1.07D+00 RLast= 4.50D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08328 R2 -0.01522 0.55494 R3 0.11293 -0.00436 0.23881 R4 -0.00278 -0.00272 -0.00213 0.53990 R5 -0.00346 -0.00500 -0.00207 -0.00525 0.54200 R6 -0.05295 0.00028 -0.09309 -0.00229 -0.00231 A1 0.01589 0.02262 0.02190 0.00356 0.00357 A2 -0.00465 -0.00315 -0.00107 0.02137 0.02130 A3 0.00017 -0.00170 -0.00009 -0.00033 -0.00059 A4 0.00026 0.00004 -0.00046 0.00188 0.00270 A5 -0.00501 -0.00010 -0.00915 0.00012 0.00016 A6 0.00020 0.00019 -0.00002 0.00077 0.00066 D1 -0.00038 0.00117 -0.00095 -0.00001 -0.00041 D2 0.00034 -0.00123 0.00096 -0.00039 0.00009 D3 -0.00060 0.00212 -0.00073 0.00055 -0.00014 R6 A1 A2 A3 A4 R6 0.07102 A1 -0.00671 0.15653 A2 0.00105 -0.00143 0.11500 A3 0.00002 -0.00184 -0.00678 0.02365 A4 0.00007 -0.00237 -0.01319 0.01118 0.01002 A5 0.00680 -0.00201 0.00228 -0.00101 -0.00006 A6 -0.00006 0.00009 -0.00140 -0.00136 0.00088 D1 0.00083 -0.00281 -0.01173 0.00377 0.00143 D2 -0.00082 0.00278 0.01212 -0.00345 -0.00175 D3 0.00058 -0.00063 -0.00303 -0.01306 -0.00769 A5 A6 D1 D2 D3 A5 0.00387 A6 0.00025 0.00247 D1 -0.00109 -0.00109 0.00402 D2 0.00103 0.00060 -0.00355 0.00371 D3 0.00073 -0.00047 0.00048 -0.00035 0.01115 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00065 0.00143 0.00317 0.00544 Eigenvalues --- 0.10259 0.15095 0.25377 0.53567 0.54596 Eigenvalues --- 0.557891000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.31984373D-07 EMin= 2.56000248D-04 Quartic linear search produced a step of 0.05553. Iteration 1 RMS(Cart)= 0.00908292 RMS(Int)= 0.00009146 Iteration 2 RMS(Cart)= 0.00007671 RMS(Int)= 0.00003351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003351 Iteration 1 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000851 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000941 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00001005 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00001030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.54001 -0.00153 -0.00000 0.00000 0.00000 7.54001 R2 1.81963 -0.00000 0.00000 -0.00003 -0.00002 1.81961 R3 1.82682 -0.00116 -0.00149 -0.00013 -0.00154 1.82527 R4 1.82036 -0.00003 0.00000 -0.00003 -0.00002 1.82033 R5 1.82036 -0.00003 0.00000 -0.00002 -0.00002 1.82033 R6 5.71771 -0.00037 0.00157 -0.00161 0.00005 5.71775 A1 1.82959 -0.00003 -0.00001 0.00033 0.00032 1.82991 A2 1.83812 -0.00002 0.00000 -0.00029 -0.00034 1.83778 A3 2.03481 0.00002 0.00008 -0.00250 -0.00245 2.03236 A4 2.04291 -0.00000 0.00054 -0.00950 -0.00900 2.03391 A5 3.06084 -0.00003 -0.00074 0.01541 0.01469 3.07553 A6 3.13734 0.00000 -0.00024 0.00672 0.00647 3.14382 D1 2.03063 0.00001 -0.00052 0.01656 0.01601 2.04663 D2 -2.03632 -0.00001 0.00026 0.00051 0.00079 -2.03553 D3 2.29277 0.00000 0.00055 -0.01147 -0.01091 2.28186 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.019398 0.001800 NO RMS Displacement 0.009087 0.001200 NO Predicted change in Energy=-5.913236D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.085522 -0.146517 -0.693935 2 8 0 0.083091 0.133276 3.282669 3 1 0 0.956605 0.086365 3.686005 4 1 0 -0.341616 0.898793 3.684557 5 1 0 -0.596542 -0.953445 -0.815972 6 1 0 -0.018058 -0.038733 0.263552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.990000 0.000000 3 H 4.508229 0.963278 0.000000 4 H 4.508819 0.963279 1.531476 0.000000 5 H 0.962895 4.294383 4.874553 4.873452 0.000000 6 H 0.965893 3.025705 3.560730 3.561870 1.528631 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 222.1142616 3.4548235 3.4527212 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.5260643522 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= 78 RedAO= T EigKep= 2.25D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001274 0.001444 0.005261 Rot= 1.000000 -0.000488 0.000059 -0.000275 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922711380 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0032 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 0.000073503 0.000117007 0.001867006 2 8 -0.000072311 -0.000123305 -0.001882625 3 1 -0.000006183 -0.000005649 -0.000001419 4 1 -0.000001440 -0.000007733 -0.000005353 5 1 0.000001686 0.000000966 0.000001454 6 1 0.000004744 0.000018714 0.000020939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882625 RMS 0.000626742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001258214 RMS 0.000397789 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.23D-07 DEPred=-5.91D-07 R= 8.84D-01 Trust test= 8.84D-01 RLast= 2.69D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08787 R2 -0.01553 0.55494 R3 0.12135 -0.00499 0.25405 R4 -0.00371 -0.00275 -0.00412 0.53967 R5 -0.00463 -0.00502 -0.00457 -0.00553 0.54169 R6 -0.05709 0.00059 -0.10056 -0.00130 -0.00106 A1 0.01594 0.02259 0.02192 0.00343 0.00342 A2 -0.00448 -0.00318 -0.00082 0.02127 0.02117 A3 0.00068 -0.00168 0.00101 -0.00019 -0.00042 A4 -0.00057 0.00005 -0.00215 0.00180 0.00261 A5 -0.00601 -0.00003 -0.01099 0.00030 0.00039 A6 0.00015 0.00019 -0.00011 0.00078 0.00068 D1 -0.00102 0.00119 -0.00219 0.00001 -0.00037 D2 0.00095 -0.00125 0.00216 -0.00040 0.00008 D3 -0.00137 0.00213 -0.00230 0.00047 -0.00023 R6 A1 A2 A3 A4 R6 0.07468 A1 -0.00672 0.15649 A2 0.00093 -0.00145 0.11499 A3 -0.00053 -0.00176 -0.00672 0.02357 A4 0.00091 -0.00245 -0.01327 0.01123 0.01002 A5 0.00770 -0.00203 0.00225 -0.00111 0.00010 A6 -0.00002 0.00010 -0.00140 -0.00136 0.00089 D1 0.00144 -0.00285 -0.01177 0.00376 0.00149 D2 -0.00141 0.00282 0.01216 -0.00345 -0.00179 D3 0.00136 -0.00070 -0.00310 -0.01301 -0.00769 A5 A6 D1 D2 D3 A5 0.00408 A6 0.00026 0.00247 D1 -0.00096 -0.00108 0.00408 D2 0.00091 0.00059 -0.00360 0.00375 D3 0.00088 -0.00046 0.00053 -0.00039 0.01115 ITU= 0 1 0 Eigenvalues --- 0.00026 0.00064 0.00139 0.00324 0.00539 Eigenvalues --- 0.10256 0.15149 0.27015 0.53516 0.54596 Eigenvalues --- 0.557871000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.08768401D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.19176 0.80824 Iteration 1 RMS(Cart)= 0.00731679 RMS(Int)= 0.00005504 Iteration 2 RMS(Cart)= 0.00004993 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000538 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.54001 -0.00126 -0.00000 0.00000 0.00000 7.54001 R2 1.81961 -0.00000 0.00002 -0.00002 0.00000 1.81961 R3 1.82527 -0.00061 0.00125 -0.00122 0.00002 1.82530 R4 1.82033 -0.00001 0.00002 -0.00004 -0.00002 1.82031 R5 1.82033 -0.00001 0.00002 -0.00004 -0.00002 1.82031 R6 5.71775 -0.00064 -0.00004 0.00127 0.00122 5.71898 A1 1.82991 -0.00000 -0.00026 0.00008 -0.00017 1.82973 A2 1.83778 0.00000 0.00027 -0.00019 0.00009 1.83787 A3 2.03236 0.00000 0.00198 0.00363 0.00562 2.03798 A4 2.03391 -0.00000 0.00727 -0.00264 0.00464 2.03855 A5 3.07553 -0.00008 -0.01187 -0.00057 -0.01245 3.06308 A6 3.14382 -0.00000 -0.00523 0.00270 -0.00253 3.14129 D1 2.04663 -0.00001 -0.01294 0.00017 -0.01278 2.03386 D2 -2.03553 0.00001 -0.00064 0.00098 0.00035 -2.03518 D3 2.28186 0.00000 0.00882 0.00272 0.01153 2.29338 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.015367 0.001800 NO RMS Displacement 0.007316 0.001200 NO Predicted change in Energy=-1.328633D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.087476 -0.147639 -0.697065 2 8 0 0.084151 0.135680 3.279162 3 1 0 0.954706 0.082431 3.688040 4 1 0 -0.341855 0.897566 3.686508 5 1 0 -0.595896 -0.957697 -0.808802 6 1 0 -0.015672 -0.030602 0.259031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.990000 0.000000 3 H 4.513117 0.963266 0.000000 4 H 4.513632 0.963266 1.531508 0.000000 5 H 0.962897 4.285952 4.869068 4.869738 0.000000 6 H 0.965905 3.026352 3.565461 3.565879 1.528539 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 222.4110499 3.4546334 3.4524717 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.5255912124 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= 78 RedAO= T EigKep= 2.26D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002012 -0.000643 -0.004396 Rot= 1.000000 0.000287 -0.000273 -0.000118 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922711528 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0032 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 0.000083280 0.000137397 0.001880854 2 8 -0.000078081 -0.000129914 -0.001882464 3 1 0.000000259 -0.000002256 -0.000000804 4 1 -0.000002340 -0.000000724 -0.000001910 5 1 0.000000029 0.000000044 -0.000000573 6 1 -0.000003147 -0.000004547 0.000004897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882464 RMS 0.000629380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001260951 RMS 0.000398499 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.48D-07 DEPred=-1.33D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.26D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08737 R2 -0.01546 0.55493 R3 0.12071 -0.00487 0.25341 R4 -0.00343 -0.00281 -0.00363 0.53945 R5 -0.00436 -0.00510 -0.00408 -0.00581 0.54134 R6 -0.05658 0.00054 -0.09988 -0.00150 -0.00125 A1 0.01612 0.02260 0.02235 0.00351 0.00351 A2 -0.00355 -0.00316 0.00092 0.02138 0.02131 A3 0.00050 -0.00165 0.00069 -0.00007 -0.00027 A4 -0.00060 0.00001 -0.00223 0.00166 0.00245 A5 -0.00593 -0.00005 -0.01075 0.00025 0.00031 A6 0.00006 0.00019 -0.00026 0.00076 0.00065 D1 -0.00068 0.00119 -0.00151 0.00005 -0.00033 D2 0.00065 -0.00125 0.00157 -0.00042 0.00005 D3 -0.00090 0.00211 -0.00143 0.00046 -0.00024 R6 A1 A2 A3 A4 R6 0.07417 A1 -0.00690 0.15661 A2 0.00009 -0.00133 0.11504 A3 -0.00040 -0.00181 -0.00676 0.02350 A4 0.00095 -0.00242 -0.01330 0.01130 0.00999 A5 0.00763 -0.00197 0.00245 -0.00109 0.00005 A6 0.00006 0.00009 -0.00134 -0.00136 0.00088 D1 0.00111 -0.00276 -0.01178 0.00375 0.00151 D2 -0.00112 0.00275 0.01220 -0.00345 -0.00181 D3 0.00093 -0.00061 -0.00320 -0.01300 -0.00768 A5 A6 D1 D2 D3 A5 0.00395 A6 0.00022 0.00245 D1 -0.00092 -0.00107 0.00410 D2 0.00086 0.00058 -0.00362 0.00377 D3 0.00097 -0.00043 0.00054 -0.00039 0.01110 ITU= 0 0 1 0 Eigenvalues --- 0.00026 0.00061 0.00137 0.00322 0.00528 Eigenvalues --- 0.10276 0.15140 0.26925 0.53460 0.54595 Eigenvalues --- 0.557871000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.83549746D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81414 0.20061 -0.01475 Iteration 1 RMS(Cart)= 0.00207967 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.54001 -0.00126 -0.00000 0.00000 0.00000 7.54001 R2 1.81961 -0.00000 -0.00000 -0.00000 -0.00000 1.81961 R3 1.82530 -0.00063 -0.00003 0.00003 0.00000 1.82530 R4 1.82031 0.00000 0.00000 -0.00000 -0.00000 1.82031 R5 1.82031 -0.00000 0.00000 -0.00000 0.00000 1.82031 R6 5.71898 -0.00063 -0.00023 -0.00020 -0.00043 5.71855 A1 1.82973 0.00000 0.00004 0.00002 0.00005 1.82978 A2 1.83787 0.00000 -0.00002 0.00004 0.00002 1.83789 A3 2.03798 -0.00000 -0.00108 0.00038 -0.00070 2.03728 A4 2.03855 -0.00000 -0.00099 -0.00024 -0.00123 2.03732 A5 3.06308 -0.00006 0.00253 0.00148 0.00401 3.06709 A6 3.14129 -0.00000 0.00057 -0.00020 0.00036 3.14165 D1 2.03386 -0.00000 0.00261 -0.00105 0.00157 2.03542 D2 -2.03518 0.00000 -0.00005 -0.00119 -0.00124 -2.03642 D3 2.29338 -0.00000 -0.00230 0.00036 -0.00194 2.29144 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004493 0.001800 NO RMS Displacement 0.002080 0.001200 NO Predicted change in Energy=-9.982764D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.087253 -0.147114 -0.696251 2 8 0 0.084041 0.135268 3.280057 3 1 0 0.955114 0.083134 3.687973 4 1 0 -0.341533 0.898152 3.685983 5 1 0 -0.595484 -0.956843 -0.811179 6 1 0 -0.016927 -0.032858 0.260292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 3.990001 0.000000 3 H 4.512313 0.963266 0.000000 4 H 4.512341 0.963266 1.531520 0.000000 5 H 0.962896 4.288668 4.871169 4.871342 0.000000 6 H 0.965907 3.026126 3.564732 3.564759 1.528571 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 222.4020353 3.4545863 3.4524259 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.5254867030 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= 78 RedAO= T EigKep= 2.25D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000205 0.000501 0.001132 Rot= 1.000000 -0.000082 0.000025 -0.000031 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922711539 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0032 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 0.000079855 0.000131387 0.001881715 2 8 -0.000081081 -0.000133935 -0.001885883 3 1 -0.000000333 -0.000000048 0.000000043 4 1 0.000000068 -0.000000404 -0.000000435 5 1 0.000000051 0.000000022 -0.000000300 6 1 0.000001438 0.000002978 0.000004859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885883 RMS 0.000630062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001261694 RMS 0.000398753 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.04D-08 DEPred=-9.98D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.12D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08676 R2 -0.01538 0.55491 R3 0.11975 -0.00473 0.25202 R4 -0.00317 -0.00286 -0.00316 0.53926 R5 -0.00405 -0.00516 -0.00353 -0.00604 0.54103 R6 -0.05610 0.00047 -0.09921 -0.00171 -0.00151 A1 0.01614 0.02261 0.02246 0.00358 0.00360 A2 -0.00352 -0.00311 0.00097 0.02157 0.02159 A3 0.00045 -0.00161 0.00066 0.00006 -0.00009 A4 -0.00038 -0.00002 -0.00176 0.00156 0.00232 A5 -0.00623 -0.00006 -0.01149 0.00021 0.00033 A6 0.00008 0.00018 -0.00023 0.00074 0.00062 D1 -0.00044 0.00119 -0.00098 0.00011 -0.00024 D2 0.00043 -0.00125 0.00108 -0.00047 -0.00003 D3 -0.00081 0.00211 -0.00124 0.00047 -0.00020 R6 A1 A2 A3 A4 R6 0.07383 A1 -0.00696 0.15664 A2 0.00019 -0.00147 0.11449 A3 -0.00039 -0.00184 -0.00701 0.02343 A4 0.00071 -0.00234 -0.01330 0.01140 0.01000 A5 0.00812 -0.00211 0.00199 -0.00131 -0.00009 A6 0.00005 0.00010 -0.00129 -0.00133 0.00087 D1 0.00085 -0.00273 -0.01197 0.00373 0.00158 D2 -0.00088 0.00272 0.01241 -0.00343 -0.00188 D3 0.00087 -0.00061 -0.00344 -0.01306 -0.00768 A5 A6 D1 D2 D3 A5 0.00410 A6 0.00024 0.00245 D1 -0.00119 -0.00105 0.00411 D2 0.00114 0.00056 -0.00363 0.00377 D3 0.00085 -0.00042 0.00047 -0.00032 0.01103 ITU= 0 0 0 1 0 Eigenvalues --- 0.00026 0.00062 0.00133 0.00308 0.00519 Eigenvalues --- 0.10268 0.15133 0.26786 0.53412 0.54593 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.62584163D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.73568 0.35325 -0.05023 -0.03871 Iteration 1 RMS(Cart)= 0.00084433 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000065 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 7.54001 -0.00126 0.00000 0.00000 -0.00000 7.54001 R2 1.81961 -0.00000 -0.00000 0.00000 0.00000 1.81961 R3 1.82530 -0.00062 -0.00006 0.00007 0.00001 1.82531 R4 1.82031 -0.00000 -0.00000 0.00000 -0.00000 1.82031 R5 1.82031 -0.00000 -0.00000 0.00000 -0.00000 1.82031 R6 5.71855 -0.00063 0.00022 -0.00007 0.00015 5.71870 A1 1.82978 0.00000 -0.00002 -0.00000 -0.00002 1.82977 A2 1.83789 -0.00000 -0.00001 0.00002 0.00000 1.83789 A3 2.03728 0.00000 0.00059 0.00001 0.00060 2.03788 A4 2.03732 -0.00000 0.00039 0.00001 0.00040 2.03772 A5 3.06709 -0.00007 -0.00160 0.00003 -0.00157 3.06552 A6 3.14165 -0.00000 -0.00007 0.00001 -0.00006 3.14159 D1 2.03542 -0.00000 -0.00093 0.00001 -0.00092 2.03450 D2 -2.03642 0.00000 0.00039 0.00005 0.00044 -2.03598 D3 2.29144 -0.00000 0.00112 0.00004 0.00115 2.29259 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001733 0.001800 YES RMS Displacement 0.000844 0.001200 YES Predicted change in Energy=-3.563188D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.99 -DE/DX = -0.0013 ! ! R2 R(1,5) 0.9629 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9659 -DE/DX = -0.0006 ! ! R4 R(2,3) 0.9633 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9633 -DE/DX = 0.0 ! ! R6 R(2,6) 3.0261 -DE/DX = -0.0006 ! ! A1 A(5,1,6) 104.8389 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3033 -DE/DX = 0.0 ! ! A3 A(3,2,6) 116.7275 -DE/DX = 0.0 ! ! A4 A(4,2,6) 116.7296 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 175.7312 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0033 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 116.6213 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -116.6783 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 131.2898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01097330 RMS(Int)= 0.00844080 Iteration 2 RMS(Cart)= 0.00001304 RMS(Int)= 0.00844079 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00844079 Iteration 1 RMS(Cart)= 0.00364710 RMS(Int)= 0.00280710 Iteration 2 RMS(Cart)= 0.00121258 RMS(Int)= 0.00310304 Iteration 3 RMS(Cart)= 0.00040322 RMS(Int)= 0.00331445 Iteration 4 RMS(Cart)= 0.00013409 RMS(Int)= 0.00339447 Iteration 5 RMS(Cart)= 0.00004459 RMS(Int)= 0.00342205 Iteration 6 RMS(Cart)= 0.00001483 RMS(Int)= 0.00343133 Iteration 7 RMS(Cart)= 0.00000493 RMS(Int)= 0.00343443 Iteration 8 RMS(Cart)= 0.00000164 RMS(Int)= 0.00343546 Iteration 9 RMS(Cart)= 0.00000055 RMS(Int)= 0.00343580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.089309 -0.150321 -0.713456 2 8 0 0.085695 0.137924 3.292375 3 1 0 0.956774 0.085713 3.700269 4 1 0 -0.339871 0.900864 3.698205 5 1 0 -0.597402 -0.960137 -0.828391 6 1 0 -0.017928 -0.034306 0.257874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.020000 0.000000 3 H 4.542133 0.963266 0.000000 4 H 4.542083 0.963266 1.531588 0.000000 5 H 0.962896 4.318920 4.900818 4.900991 0.000000 6 H 0.980834 3.041151 3.579739 3.579674 1.540429 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 222.4867047 3.4047430 3.4026197 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.3640800785 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= 78 RedAO= T EigKep= 2.31D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001341 -0.002009 -0.003238 Rot= 1.000000 0.000317 -0.000207 -0.000009 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922401932 A.U. after 8 cycles NFock= 8 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 0.001442226 0.002333991 0.015397952 2 8 -0.000082934 -0.000136778 -0.001887033 3 1 -0.000007663 0.000008333 0.000008699 4 1 0.000010724 -0.000003329 0.000008519 5 1 -0.000103909 -0.000164619 0.000414964 6 1 -0.001258444 -0.002037598 -0.013943101 ------------------------------------------------------------------- Cartesian Forces: Max 0.015397952 RMS 0.004992032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010075054 RMS 0.003207019 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 0.08676 R2 -0.01538 0.55491 R3 0.11975 -0.00473 0.25202 R4 -0.00317 -0.00286 -0.00316 0.53926 R5 -0.00405 -0.00516 -0.00353 -0.00604 0.54103 R6 -0.05610 0.00047 -0.09921 -0.00171 -0.00151 A1 0.01614 0.02261 0.02246 0.00358 0.00360 A2 -0.00352 -0.00311 0.00097 0.02157 0.02159 A3 0.00045 -0.00161 0.00066 0.00006 -0.00009 A4 -0.00038 -0.00002 -0.00176 0.00156 0.00232 A5 -0.00623 -0.00006 -0.01149 0.00021 0.00033 A6 0.00008 0.00018 -0.00023 0.00074 0.00062 D1 -0.00044 0.00119 -0.00098 0.00011 -0.00024 D2 0.00043 -0.00125 0.00108 -0.00047 -0.00003 D3 -0.00081 0.00211 -0.00124 0.00047 -0.00020 R6 A1 A2 A3 A4 R6 0.07383 A1 -0.00696 0.15664 A2 0.00019 -0.00147 0.11449 A3 -0.00039 -0.00184 -0.00701 0.02343 A4 0.00071 -0.00234 -0.01330 0.01140 0.01000 A5 0.00812 -0.00211 0.00199 -0.00131 -0.00009 A6 0.00005 0.00010 -0.00129 -0.00133 0.00087 D1 0.00085 -0.00273 -0.01197 0.00373 0.00158 D2 -0.00088 0.00272 0.01241 -0.00343 -0.00188 D3 0.00087 -0.00061 -0.00344 -0.01306 -0.00768 A5 A6 D1 D2 D3 A5 0.00410 A6 0.00024 0.00245 D1 -0.00119 -0.00105 0.00411 D2 0.00114 0.00056 -0.00363 0.00377 D3 0.00085 -0.00042 0.00047 -0.00032 0.01103 ITU= 0 Eigenvalues --- 0.00026 0.00062 0.00133 0.00308 0.00520 Eigenvalues --- 0.10268 0.15133 0.26785 0.53412 0.54593 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.82424949D-04 EMin= 2.55072050D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01169321 RMS(Int)= 0.00008460 Iteration 2 RMS(Cart)= 0.00008466 RMS(Int)= 0.00002636 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002636 Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000878 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000938 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.59670 -0.00595 0.00000 0.00000 0.00000 7.59670 R2 1.81961 0.00014 0.00000 0.00002 0.00002 1.81963 R3 1.85351 -0.01008 0.00000 -0.02704 -0.02697 1.82654 R4 1.82031 -0.00000 0.00000 -0.00006 -0.00006 1.82025 R5 1.82031 -0.00000 0.00000 -0.00007 -0.00007 1.82024 R6 5.74694 0.00407 0.00000 0.02860 0.02868 5.77562 A1 1.82977 -0.00079 0.00000 -0.00018 -0.00018 1.82958 A2 1.83801 0.00002 0.00000 0.00019 0.00021 1.83821 A3 2.03786 0.00000 0.00000 0.00744 0.00744 2.04530 A4 2.03777 0.00003 0.00000 -0.00801 -0.00800 2.02977 A5 3.06840 0.00041 0.00000 -0.01555 -0.01554 3.05286 A6 3.14159 -0.00000 0.00000 0.00451 0.00451 3.14610 D1 2.03465 0.00005 0.00000 -0.00125 -0.00122 2.03343 D2 -2.03613 -0.00005 0.00000 0.00169 0.00167 -2.03446 D3 2.29272 0.00004 0.00000 0.00397 0.00399 2.29671 Item Value Threshold Converged? Maximum Force 0.007116 0.000450 NO RMS Force 0.002690 0.000300 NO Maximum Displacement 0.029348 0.001800 NO RMS Displacement 0.011684 0.001200 NO Predicted change in Energy=-1.914893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.092055 -0.150063 -0.713143 2 8 0 0.087970 0.135660 3.292647 3 1 0 0.955702 0.084912 3.707720 4 1 0 -0.341694 0.898870 3.693532 5 1 0 -0.599349 -0.961985 -0.816225 6 1 0 -0.012616 -0.027656 0.242343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.020000 0.000000 3 H 4.549399 0.963234 0.000000 4 H 4.536669 0.963229 1.531654 0.000000 5 H 0.962908 4.308139 4.896963 4.885394 0.000000 6 H 0.966564 3.056329 3.599881 3.588516 1.528984 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 222.0018895 3.4048792 3.4028546 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.4250218967 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= 78 RedAO= T EigKep= 2.27D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.003000 0.000032 0.000392 Rot= 1.000000 -0.000262 -0.000515 -0.000787 Ang= -0.11 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.922605267 A.U. after 9 cycles NFock= 9 Conv=0.10D-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 0.000160204 0.000262804 0.002548229 2 8 -0.000103726 -0.000153789 -0.001891039 3 1 0.000005348 0.000019030 0.000022184 4 1 0.000015722 0.000017490 0.000047788 5 1 -0.000003583 -0.000009699 0.000010757 6 1 -0.000073965 -0.000135836 -0.000737920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002548229 RMS 0.000773557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001467780 RMS 0.000484507 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= -2.03D-04 DEPred=-1.91D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 4.7036D-01 1.3253D-01 Trust test= 1.06D+00 RLast= 4.42D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08314 R2 -0.01526 0.55491 R3 0.11294 -0.00450 0.23929 R4 -0.00301 -0.00286 -0.00282 0.53927 R5 -0.00372 -0.00517 -0.00287 -0.00604 0.54103 R6 -0.05285 0.00037 -0.09313 -0.00188 -0.00184 A1 0.01582 0.02262 0.02190 0.00360 0.00366 A2 -0.00380 -0.00310 0.00040 0.02157 0.02159 A3 0.00053 -0.00161 0.00082 0.00006 -0.00009 A4 0.00036 -0.00004 -0.00028 0.00156 0.00232 A5 -0.00552 -0.00008 -0.01012 0.00020 0.00030 A6 0.00012 0.00018 -0.00014 0.00074 0.00062 D1 -0.00017 0.00119 -0.00045 0.00010 -0.00024 D2 0.00013 -0.00125 0.00048 -0.00047 -0.00003 D3 -0.00066 0.00211 -0.00095 0.00046 -0.00020 R6 A1 A2 A3 A4 R6 0.07093 A1 -0.00670 0.15663 A2 0.00047 -0.00152 0.11449 A3 -0.00047 -0.00183 -0.00701 0.02343 A4 -0.00002 -0.00222 -0.01331 0.01140 0.01000 A5 0.00746 -0.00202 0.00202 -0.00132 -0.00017 A6 -0.00000 0.00011 -0.00129 -0.00133 0.00087 D1 0.00059 -0.00269 -0.01197 0.00373 0.00157 D2 -0.00058 0.00268 0.01241 -0.00343 -0.00187 D3 0.00073 -0.00059 -0.00344 -0.01306 -0.00769 A5 A6 D1 D2 D3 A5 0.00399 A6 0.00024 0.00245 D1 -0.00123 -0.00105 0.00411 D2 0.00118 0.00056 -0.00362 0.00376 D3 0.00083 -0.00042 0.00047 -0.00031 0.01103 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00062 0.00133 0.00309 0.00523 Eigenvalues --- 0.10273 0.15103 0.25427 0.53412 0.54593 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.21475664D-06 EMin= 2.55067294D-04 Quartic linear search produced a step of 0.05134. Iteration 1 RMS(Cart)= 0.00894035 RMS(Int)= 0.00006442 Iteration 2 RMS(Cart)= 0.00004732 RMS(Int)= 0.00002960 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002960 Iteration 1 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000975 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00001078 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00001151 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.59670 -0.00147 0.00000 0.00000 -0.00000 7.59670 R2 1.81963 0.00001 0.00000 -0.00002 -0.00002 1.81961 R3 1.82654 -0.00111 -0.00138 -0.00019 -0.00147 1.82507 R4 1.82025 0.00001 -0.00000 0.00001 0.00001 1.82026 R5 1.82024 0.00003 -0.00000 0.00002 0.00001 1.82025 R6 5.77562 -0.00036 0.00147 -0.00186 -0.00030 5.77533 A1 1.82958 -0.00002 -0.00001 0.00035 0.00034 1.82992 A2 1.83821 -0.00004 0.00001 -0.00032 -0.00030 1.83792 A3 2.04530 0.00000 0.00038 -0.00690 -0.00652 2.03878 A4 2.02977 0.00005 -0.00041 0.00806 0.00765 2.03742 A5 3.05286 -0.00001 -0.00080 0.01651 0.01572 3.06857 A6 3.14610 0.00001 0.00023 -0.00743 -0.00720 3.13890 D1 2.03343 0.00001 -0.00006 -0.00097 -0.00102 2.03241 D2 -2.03446 -0.00001 0.00009 -0.00384 -0.00377 -2.03823 D3 2.29671 0.00001 0.00020 -0.00330 -0.00308 2.29363 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.018514 0.001800 NO RMS Displacement 0.008952 0.001200 NO Predicted change in Energy=-8.315021D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.089147 -0.149838 -0.711016 2 8 0 0.085810 0.138145 3.294837 3 1 0 0.956638 0.085189 3.703103 4 1 0 -0.339228 0.901389 3.700577 5 1 0 -0.596154 -0.960324 -0.826022 6 1 0 -0.019961 -0.034823 0.245397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.020000 0.000000 3 H 4.542394 0.963238 0.000000 4 H 4.542000 0.963236 1.531488 0.000000 5 H 0.962897 4.318933 4.900737 4.901233 0.000000 6 H 0.965784 3.056172 3.594980 3.593980 1.528557 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 222.5196188 3.4039711 3.4018442 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.4261885575 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= 78 RedAO= T EigKep= 2.27D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.003199 0.000562 0.002854 Rot= 1.000000 0.000236 0.000518 0.000770 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922606069 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0032 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 0.000068171 0.000123907 0.001796368 2 8 -0.000095666 -0.000151727 -0.001850960 3 1 0.000015896 0.000003696 0.000012711 4 1 -0.000003538 0.000016476 0.000017447 5 1 -0.000001263 -0.000002997 -0.000000136 6 1 0.000016400 0.000010646 0.000024571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850960 RMS 0.000610427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001211510 RMS 0.000383072 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.02D-07 DEPred=-8.32D-07 R= 9.65D-01 Trust test= 9.65D-01 RLast= 2.07D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08903 R2 -0.01501 0.55489 R3 0.12355 -0.00394 0.25800 R4 -0.00071 -0.00293 0.00192 0.53921 R5 -0.00126 -0.00526 0.00227 -0.00620 0.54074 R6 -0.05851 0.00011 -0.10326 -0.00419 -0.00432 A1 0.01620 0.02265 0.02254 0.00382 0.00390 A2 -0.00889 -0.00288 -0.01033 0.02206 0.02239 A3 -0.00273 -0.00150 -0.00596 0.00021 0.00022 A4 -0.00156 -0.00004 -0.00403 0.00129 0.00209 A5 -0.00616 -0.00018 -0.01102 -0.00046 -0.00045 A6 0.00039 0.00017 0.00042 0.00072 0.00059 D1 -0.00282 0.00126 -0.00589 0.00014 -0.00009 D2 0.00278 -0.00132 0.00591 -0.00048 -0.00015 D3 -0.00048 0.00209 -0.00053 0.00037 -0.00032 R6 A1 A2 A3 A4 R6 0.07636 A1 -0.00706 0.15665 A2 0.00563 -0.00202 0.11242 A3 0.00282 -0.00214 -0.00789 0.02312 A4 0.00187 -0.00237 -0.01290 0.01175 0.01037 A5 0.00803 -0.00203 0.00364 -0.00035 0.00024 A6 -0.00027 0.00014 -0.00121 -0.00130 0.00084 D1 0.00325 -0.00294 -0.01248 0.00360 0.00189 D2 -0.00324 0.00292 0.01285 -0.00333 -0.00220 D3 0.00054 -0.00057 -0.00317 -0.01292 -0.00767 A5 A6 D1 D2 D3 A5 0.00388 A6 0.00016 0.00245 D1 -0.00048 -0.00104 0.00409 D2 0.00044 0.00055 -0.00363 0.00380 D3 0.00074 -0.00043 0.00057 -0.00041 0.01101 ITU= 0 1 0 Eigenvalues --- 0.00026 0.00063 0.00129 0.00313 0.00489 Eigenvalues --- 0.10206 0.15164 0.27593 0.53395 0.54591 Eigenvalues --- 0.557891000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.11508863D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.44175 0.55825 Iteration 1 RMS(Cart)= 0.00619280 RMS(Int)= 0.00003877 Iteration 2 RMS(Cart)= 0.00003276 RMS(Int)= 0.00001588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001588 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.59670 -0.00121 0.00000 0.00000 0.00000 7.59670 R2 1.81961 0.00000 0.00001 -0.00000 0.00001 1.81962 R3 1.82507 -0.00059 0.00082 -0.00081 0.00001 1.82507 R4 1.82026 0.00002 -0.00000 0.00003 0.00002 1.82028 R5 1.82025 0.00002 -0.00001 0.00004 0.00003 1.82028 R6 5.77533 -0.00062 0.00016 0.00103 0.00119 5.77652 A1 1.82992 -0.00000 -0.00019 0.00004 -0.00015 1.82978 A2 1.83792 -0.00001 0.00017 -0.00022 -0.00008 1.83783 A3 2.03878 0.00000 0.00364 0.00061 0.00424 2.04302 A4 2.03742 0.00001 -0.00427 0.00878 0.00448 2.04190 A5 3.06857 -0.00008 -0.00877 -0.00223 -0.01100 3.05757 A6 3.13890 0.00001 0.00402 -0.00142 0.00260 3.14150 D1 2.03241 -0.00000 0.00057 -0.00429 -0.00375 2.02866 D2 -2.03823 0.00000 0.00210 0.00536 0.00750 -2.03074 D3 2.29363 -0.00000 0.00172 0.00775 0.00947 2.30309 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.012062 0.001800 NO RMS Displacement 0.006193 0.001200 NO Predicted change in Energy=-9.968181D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.090117 -0.151312 -0.713716 2 8 0 0.087131 0.139885 3.291804 3 1 0 0.955492 0.083800 3.704908 4 1 0 -0.340988 0.898973 3.702112 5 1 0 -0.598535 -0.962158 -0.819638 6 1 0 -0.015025 -0.029450 0.241405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.020000 0.000000 3 H 4.546737 0.963251 0.000000 4 H 4.545941 0.963252 1.531462 0.000000 5 H 0.962902 4.311449 4.896994 4.896567 0.000000 6 H 0.965788 3.056802 3.598692 3.597877 1.528477 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 222.7543418 3.4038356 3.4016593 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.4256326700 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= 78 RedAO= T EigKep= 2.28D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000784 -0.001216 -0.003798 Rot= 1.000000 0.000268 -0.000196 -0.000030 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922606188 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0032 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 0.000080255 0.000133920 0.001801308 2 8 -0.000082078 -0.000131394 -0.001821118 3 1 0.000006507 -0.000002683 0.000001432 4 1 -0.000004515 0.000003832 0.000002511 5 1 -0.000000300 -0.000000912 -0.000001197 6 1 0.000000131 -0.000002763 0.000017064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001821118 RMS 0.000605987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001211713 RMS 0.000382918 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.19D-07 DEPred=-9.97D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.81D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08854 R2 -0.01509 0.55487 R3 0.12277 -0.00408 0.25684 R4 -0.00138 -0.00305 0.00073 0.53845 R5 -0.00227 -0.00540 0.00050 -0.00705 0.53982 R6 -0.05790 0.00018 -0.10227 -0.00355 -0.00338 A1 0.01638 0.02261 0.02297 0.00358 0.00360 A2 -0.00715 -0.00267 -0.00724 0.02349 0.02404 A3 -0.00260 -0.00137 -0.00571 0.00102 0.00128 A4 -0.00204 -0.00002 -0.00479 0.00144 0.00241 A5 -0.00580 -0.00015 -0.01033 -0.00033 -0.00039 A6 0.00036 0.00012 0.00040 0.00048 0.00034 D1 -0.00268 0.00136 -0.00562 0.00077 0.00074 D2 0.00263 -0.00141 0.00561 -0.00107 -0.00094 D3 -0.00042 0.00205 -0.00039 0.00020 -0.00052 R6 A1 A2 A3 A4 R6 0.07567 A1 -0.00721 0.15675 A2 0.00396 -0.00150 0.10949 A3 0.00261 -0.00198 -0.00944 0.02280 A4 0.00222 -0.00239 -0.01307 0.01227 0.01114 A5 0.00771 -0.00194 0.00351 -0.00069 -0.00007 A6 -0.00024 0.00010 -0.00080 -0.00103 0.00093 D1 0.00304 -0.00281 -0.01367 0.00334 0.00228 D2 -0.00302 0.00279 0.01398 -0.00311 -0.00260 D3 0.00049 -0.00057 -0.00287 -0.01279 -0.00768 A5 A6 D1 D2 D3 A5 0.00385 A6 0.00021 0.00237 D1 -0.00074 -0.00083 0.00389 D2 0.00070 0.00035 -0.00346 0.00365 D3 0.00079 -0.00048 0.00067 -0.00051 0.01098 ITU= 0 0 1 0 Eigenvalues --- 0.00026 0.00057 0.00127 0.00306 0.00462 Eigenvalues --- 0.10234 0.15152 0.27433 0.53225 0.54592 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.72220624D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86120 0.20135 -0.06255 Iteration 1 RMS(Cart)= 0.00159488 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.59670 -0.00121 -0.00000 0.00000 0.00000 7.59670 R2 1.81962 0.00000 -0.00000 0.00000 -0.00000 1.81962 R3 1.82507 -0.00059 -0.00009 0.00012 0.00002 1.82510 R4 1.82028 0.00001 -0.00000 0.00001 0.00001 1.82029 R5 1.82028 0.00001 -0.00000 0.00001 0.00001 1.82029 R6 5.77652 -0.00061 -0.00018 -0.00020 -0.00038 5.77613 A1 1.82978 0.00000 0.00004 0.00000 0.00004 1.82982 A2 1.83783 0.00000 -0.00001 0.00002 0.00002 1.83785 A3 2.04302 -0.00000 -0.00100 0.00013 -0.00086 2.04216 A4 2.04190 -0.00000 -0.00014 0.00003 -0.00011 2.04179 A5 3.05757 -0.00006 0.00251 0.00064 0.00315 3.06072 A6 3.14150 0.00000 -0.00081 0.00082 0.00000 3.14150 D1 2.02866 -0.00000 0.00046 0.00049 0.00095 2.02961 D2 -2.03074 0.00000 -0.00128 0.00056 -0.00072 -2.03146 D3 2.30309 -0.00000 -0.00151 0.00023 -0.00127 2.30182 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003618 0.001800 NO RMS Displacement 0.001595 0.001200 NO Predicted change in Energy=-7.589120D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.089807 -0.151014 -0.713159 2 8 0 0.086931 0.139825 3.292410 3 1 0 0.955792 0.084245 3.704544 4 1 0 -0.340716 0.899414 3.702296 5 1 0 -0.598201 -0.961549 -0.821553 6 1 0 -0.016042 -0.031183 0.242337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.020001 0.000000 3 H 4.545847 0.963256 0.000000 4 H 4.545612 0.963257 1.531482 0.000000 5 H 0.962902 4.313598 4.898381 4.898437 0.000000 6 H 0.965801 3.056599 3.597870 3.597602 1.528513 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 222.7809570 3.4037561 3.4015727 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.4253369190 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= 78 RedAO= T EigKep= 2.27D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000319 0.000306 0.000771 Rot= 1.000000 -0.000029 0.000047 0.000034 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922606196 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0032 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 0.000078640 0.000130194 0.001812942 2 8 -0.000080987 -0.000132372 -0.001818634 3 1 0.000000542 0.000000050 0.000000299 4 1 -0.000000024 0.000000245 0.000000400 5 1 0.000000016 -0.000000125 -0.000000372 6 1 0.000001812 0.000002008 0.000005364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001818634 RMS 0.000607428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001216193 RMS 0.000384331 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.17D-09 DEPred=-7.59D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.73D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08670 R2 -0.01526 0.55486 R3 0.11953 -0.00442 0.25119 R4 -0.00263 -0.00312 -0.00164 0.53789 R5 -0.00352 -0.00546 -0.00185 -0.00753 0.53943 R6 -0.05609 0.00038 -0.09910 -0.00211 -0.00196 A1 0.01603 0.02254 0.02241 0.00317 0.00320 A2 -0.00582 -0.00260 -0.00483 0.02408 0.02473 A3 -0.00149 -0.00133 -0.00358 0.00147 0.00182 A4 -0.00171 -0.00003 -0.00406 0.00149 0.00260 A5 -0.00629 -0.00018 -0.01127 -0.00051 -0.00051 A6 0.00011 0.00009 -0.00005 0.00025 0.00012 D1 -0.00183 0.00140 -0.00399 0.00112 0.00116 D2 0.00181 -0.00144 0.00404 -0.00138 -0.00132 D3 -0.00061 0.00204 -0.00073 0.00008 -0.00064 R6 A1 A2 A3 A4 R6 0.07388 A1 -0.00687 0.15667 A2 0.00273 -0.00116 0.10846 A3 0.00146 -0.00161 -0.01008 0.02256 A4 0.00191 -0.00226 -0.01309 0.01255 0.01164 A5 0.00834 -0.00216 0.00380 -0.00049 -0.00003 A6 0.00003 0.00002 -0.00068 -0.00089 0.00093 D1 0.00217 -0.00253 -0.01414 0.00318 0.00252 D2 -0.00220 0.00253 0.01442 -0.00298 -0.00285 D3 0.00069 -0.00064 -0.00274 -0.01269 -0.00768 A5 A6 D1 D2 D3 A5 0.00381 A6 0.00008 0.00230 D1 -0.00058 -0.00073 0.00377 D2 0.00056 0.00026 -0.00337 0.00359 D3 0.00073 -0.00053 0.00074 -0.00057 0.01095 ITU= 0 0 0 1 0 Eigenvalues --- 0.00025 0.00058 0.00126 0.00298 0.00436 Eigenvalues --- 0.10248 0.15143 0.26759 0.53124 0.54593 Eigenvalues --- 0.557841000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.36030602D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82877 0.23876 -0.05825 -0.00928 Iteration 1 RMS(Cart)= 0.00060835 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000083 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 7.59670 -0.00122 0.00000 0.00000 -0.00000 7.59670 R2 1.81962 0.00000 0.00000 0.00000 0.00000 1.81962 R3 1.82510 -0.00060 -0.00002 0.00003 0.00001 1.82511 R4 1.82029 0.00000 -0.00000 0.00000 0.00000 1.82029 R5 1.82029 0.00000 0.00000 -0.00000 0.00000 1.82029 R6 5.77613 -0.00061 0.00014 -0.00003 0.00012 5.77625 A1 1.82982 0.00000 -0.00001 0.00000 -0.00001 1.82981 A2 1.83785 -0.00000 -0.00001 0.00001 0.00000 1.83785 A3 2.04216 0.00000 0.00037 0.00000 0.00037 2.04253 A4 2.04179 -0.00000 0.00039 0.00000 0.00039 2.04218 A5 3.06072 -0.00007 -0.00114 0.00002 -0.00112 3.05960 A6 3.14150 0.00000 0.00011 0.00007 0.00018 3.14169 D1 2.02961 -0.00000 -0.00043 -0.00008 -0.00051 2.02910 D2 -2.03146 0.00000 0.00060 -0.00006 0.00053 -2.03093 D3 2.30182 -0.00000 0.00083 0.00002 0.00085 2.30266 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001239 0.001800 YES RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-2.675592D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.02 -DE/DX = -0.0012 ! ! R2 R(1,5) 0.9629 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9658 -DE/DX = -0.0006 ! ! R4 R(2,3) 0.9633 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9633 -DE/DX = 0.0 ! ! R6 R(2,6) 3.0566 -DE/DX = -0.0006 ! ! A1 A(5,1,6) 104.8409 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.3011 -DE/DX = 0.0 ! ! A3 A(3,2,6) 117.0071 -DE/DX = 0.0 ! ! A4 A(4,2,6) 116.986 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 175.3665 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 179.995 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 116.2883 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -116.3941 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 131.8845 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01101220 RMS(Int)= 0.00843912 Iteration 2 RMS(Cart)= 0.00001418 RMS(Int)= 0.00843912 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00843912 Iteration 1 RMS(Cart)= 0.00365830 RMS(Int)= 0.00280543 Iteration 2 RMS(Cart)= 0.00121580 RMS(Int)= 0.00310114 Iteration 3 RMS(Cart)= 0.00040412 RMS(Int)= 0.00331229 Iteration 4 RMS(Cart)= 0.00013434 RMS(Int)= 0.00339218 Iteration 5 RMS(Cart)= 0.00004466 RMS(Int)= 0.00341971 Iteration 6 RMS(Cart)= 0.00001484 RMS(Int)= 0.00342896 Iteration 7 RMS(Cart)= 0.00000493 RMS(Int)= 0.00343205 Iteration 8 RMS(Cart)= 0.00000164 RMS(Int)= 0.00343307 Iteration 9 RMS(Cart)= 0.00000055 RMS(Int)= 0.00343342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.091796 -0.154181 -0.730233 2 8 0 0.088556 0.142463 3.304860 3 1 0 0.957530 0.086985 3.716770 4 1 0 -0.339052 0.902172 3.714564 5 1 0 -0.600156 -0.964662 -0.839191 6 1 0 -0.017124 -0.033040 0.240105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.050000 0.000000 3 H 4.575487 0.963257 0.000000 4 H 4.575285 0.963257 1.531555 0.000000 5 H 0.962903 4.344331 4.928401 4.928482 0.000000 6 H 0.980717 3.071594 3.612694 3.612496 1.540366 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 222.8711650 3.3549860 3.3528392 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.2652773849 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= 78 RedAO= T EigKep= 2.33D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001247 -0.001938 -0.003064 Rot= 1.000000 0.000306 -0.000194 -0.000002 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922300657 A.U. after 8 cycles NFock= 8 Conv=0.35D-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 0.001486492 0.002402669 0.015311125 2 8 -0.000082320 -0.000135468 -0.001819351 3 1 -0.000007891 0.000008911 0.000008991 4 1 0.000011394 -0.000003291 0.000008884 5 1 -0.000102410 -0.000162343 0.000416069 6 1 -0.001305266 -0.002110479 -0.013925719 ------------------------------------------------------------------- Cartesian Forces: Max 0.015311125 RMS 0.004977963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010054670 RMS 0.003198637 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 0.08670 R2 -0.01526 0.55486 R3 0.11953 -0.00442 0.25119 R4 -0.00263 -0.00312 -0.00164 0.53789 R5 -0.00352 -0.00546 -0.00185 -0.00753 0.53943 R6 -0.05609 0.00038 -0.09910 -0.00211 -0.00196 A1 0.01603 0.02254 0.02241 0.00317 0.00320 A2 -0.00582 -0.00260 -0.00483 0.02408 0.02473 A3 -0.00149 -0.00133 -0.00358 0.00147 0.00182 A4 -0.00171 -0.00003 -0.00406 0.00149 0.00260 A5 -0.00629 -0.00018 -0.01127 -0.00051 -0.00051 A6 0.00011 0.00009 -0.00005 0.00025 0.00012 D1 -0.00183 0.00140 -0.00399 0.00112 0.00116 D2 0.00181 -0.00144 0.00404 -0.00138 -0.00132 D3 -0.00061 0.00204 -0.00073 0.00008 -0.00064 R6 A1 A2 A3 A4 R6 0.07388 A1 -0.00687 0.15667 A2 0.00273 -0.00116 0.10846 A3 0.00146 -0.00161 -0.01008 0.02256 A4 0.00191 -0.00226 -0.01309 0.01255 0.01164 A5 0.00834 -0.00216 0.00380 -0.00049 -0.00003 A6 0.00003 0.00002 -0.00068 -0.00089 0.00093 D1 0.00217 -0.00253 -0.01414 0.00318 0.00252 D2 -0.00220 0.00253 0.01442 -0.00298 -0.00285 D3 0.00069 -0.00064 -0.00274 -0.01269 -0.00768 A5 A6 D1 D2 D3 A5 0.00381 A6 0.00008 0.00230 D1 -0.00058 -0.00073 0.00377 D2 0.00056 0.00026 -0.00337 0.00359 D3 0.00073 -0.00053 0.00074 -0.00057 0.01095 ITU= 0 Eigenvalues --- 0.00025 0.00058 0.00126 0.00299 0.00436 Eigenvalues --- 0.10248 0.15143 0.26756 0.53124 0.54593 Eigenvalues --- 0.557841000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.82313552D-04 EMin= 2.54845304D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01041909 RMS(Int)= 0.00007446 Iteration 2 RMS(Cart)= 0.00007561 RMS(Int)= 0.00001880 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001880 Iteration 1 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000689 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.65339 -0.00590 0.00000 0.00000 -0.00000 7.65339 R2 1.81962 0.00014 0.00000 0.00003 0.00003 1.81966 R3 1.85329 -0.01005 0.00000 -0.02704 -0.02698 1.82631 R4 1.82029 -0.00000 0.00000 0.00001 0.00001 1.82031 R5 1.82029 -0.00000 0.00000 -0.00000 -0.00000 1.82029 R6 5.80447 0.00409 0.00000 0.02856 0.02862 5.83309 A1 1.82981 -0.00079 0.00000 -0.00018 -0.00018 1.82963 A2 1.83797 0.00002 0.00000 0.00005 0.00006 1.83803 A3 2.04251 0.00000 0.00000 0.00150 0.00150 2.04401 A4 2.04224 0.00003 0.00000 0.00085 0.00085 2.04310 A5 3.06271 0.00045 0.00000 -0.01415 -0.01414 3.04857 A6 3.14168 -0.00000 0.00000 -0.00054 -0.00054 3.14115 D1 2.02927 0.00006 0.00000 -0.00172 -0.00171 2.02756 D2 -2.03109 -0.00006 0.00000 0.00372 0.00371 -2.02738 D3 2.30280 0.00005 0.00000 0.00284 0.00285 2.30565 Item Value Threshold Converged? Maximum Force 0.007123 0.000450 NO RMS Force 0.002691 0.000300 NO Maximum Displacement 0.029634 0.001800 NO RMS Displacement 0.010409 0.001200 NO Predicted change in Energy=-1.914224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.092239 -0.155382 -0.730126 2 8 0 0.088818 0.142534 3.304840 3 1 0 0.956539 0.085472 3.719186 4 1 0 -0.340312 0.900304 3.716536 5 1 0 -0.601792 -0.966552 -0.827984 6 1 0 -0.013056 -0.026639 0.224423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.049999 0.000000 3 H 4.577589 0.963264 0.000000 4 H 4.576988 0.963255 1.531594 0.000000 5 H 0.962921 4.334426 4.920559 4.919978 0.000000 6 H 0.966442 3.086741 3.628505 3.627833 1.528923 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 222.5856610 3.3548256 3.3527414 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.3252871118 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= 78 RedAO= T EigKep= 2.29D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000418 -0.001328 0.000055 Rot= 1.000000 0.000112 -0.000058 0.000019 Ang= 0.01 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.922504034 A.U. after 9 cycles NFock= 9 Conv=0.10D-08 -V/T= 2.0032 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 0.000149641 0.000248949 0.002460828 2 8 -0.000071902 -0.000129933 -0.001778335 3 1 -0.000024424 0.000014970 0.000008962 4 1 0.000020545 -0.000007956 0.000014895 5 1 -0.000000640 -0.000002337 0.000009044 6 1 -0.000073221 -0.000123694 -0.000715394 ------------------------------------------------------------------- Cartesian Forces: Max 0.002460828 RMS 0.000740072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001416130 RMS 0.000467300 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= -2.03D-04 DEPred=-1.91D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 4.7036D-01 1.2640D-01 Trust test= 1.06D+00 RLast= 4.21D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08314 R2 -0.01523 0.55486 R3 0.11305 -0.00438 0.23954 R4 -0.00286 -0.00312 -0.00211 0.53789 R5 -0.00363 -0.00545 -0.00208 -0.00753 0.53943 R6 -0.05286 0.00037 -0.09329 -0.00187 -0.00184 A1 0.01578 0.02253 0.02200 0.00313 0.00318 A2 -0.00390 -0.00266 -0.00100 0.02408 0.02473 A3 0.00035 -0.00139 0.00008 0.00147 0.00183 A4 0.00011 -0.00009 -0.00044 0.00149 0.00260 A5 -0.00594 -0.00018 -0.01064 -0.00049 -0.00050 A6 0.00014 0.00009 0.00001 0.00025 0.00012 D1 -0.00038 0.00135 -0.00111 0.00112 0.00116 D2 0.00034 -0.00139 0.00111 -0.00139 -0.00133 D3 -0.00072 0.00204 -0.00097 0.00008 -0.00064 R6 A1 A2 A3 A4 R6 0.07099 A1 -0.00667 0.15668 A2 0.00085 -0.00084 0.10836 A3 -0.00035 -0.00131 -0.01015 0.02251 A4 0.00012 -0.00195 -0.01317 0.01250 0.01158 A5 0.00803 -0.00214 0.00360 -0.00068 -0.00022 A6 0.00000 0.00002 -0.00068 -0.00089 0.00093 D1 0.00075 -0.00230 -0.01423 0.00312 0.00245 D2 -0.00075 0.00229 0.01450 -0.00292 -0.00278 D3 0.00081 -0.00067 -0.00275 -0.01270 -0.00769 A5 A6 D1 D2 D3 A5 0.00378 A6 0.00008 0.00230 D1 -0.00073 -0.00073 0.00371 D2 0.00072 0.00026 -0.00330 0.00352 D3 0.00075 -0.00053 0.00074 -0.00056 0.01095 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00057 0.00126 0.00299 0.00436 Eigenvalues --- 0.10252 0.15112 0.25482 0.53125 0.54593 Eigenvalues --- 0.557841000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.91856214D-07 EMin= 2.54844473D-04 Quartic linear search produced a step of 0.05101. Iteration 1 RMS(Cart)= 0.00697701 RMS(Int)= 0.00004523 Iteration 2 RMS(Cart)= 0.00003324 RMS(Int)= 0.00002216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002216 Iteration 1 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000758 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000838 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000895 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.65339 -0.00142 -0.00000 0.00000 0.00000 7.65339 R2 1.81966 0.00000 0.00000 -0.00003 -0.00003 1.81963 R3 1.82631 -0.00107 -0.00138 -0.00013 -0.00143 1.82488 R4 1.82031 -0.00002 0.00000 -0.00003 -0.00003 1.82028 R5 1.82029 -0.00001 -0.00000 -0.00001 -0.00001 1.82028 R6 5.83309 -0.00034 0.00146 -0.00181 -0.00028 5.83282 A1 1.82963 -0.00002 -0.00001 0.00035 0.00034 1.82997 A2 1.83803 -0.00003 0.00000 -0.00029 -0.00029 1.83774 A3 2.04401 0.00001 0.00008 -0.00097 -0.00089 2.04312 A4 2.04310 0.00002 0.00004 0.00022 0.00026 2.04336 A5 3.04857 -0.00002 -0.00072 0.01500 0.01429 3.06286 A6 3.14115 0.00000 -0.00003 0.00021 0.00018 3.14133 D1 2.02756 0.00001 -0.00009 0.00008 -0.00001 2.02754 D2 -2.02738 -0.00001 0.00019 -0.00450 -0.00431 -2.03169 D3 2.30565 0.00001 0.00015 -0.00145 -0.00130 2.30435 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.016804 0.001800 NO RMS Displacement 0.006982 0.001200 NO Predicted change in Energy=-5.966940D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.091677 -0.153720 -0.727964 2 8 0 0.088674 0.143038 3.307120 3 1 0 0.957401 0.086744 3.719423 4 1 0 -0.338723 0.902383 3.717700 5 1 0 -0.599480 -0.964560 -0.836876 6 1 0 -0.018236 -0.034147 0.227472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.050000 0.000000 3 H 4.575766 0.963249 0.000000 4 H 4.576059 0.963250 1.531408 0.000000 5 H 0.962906 4.344311 4.928385 4.929263 0.000000 6 H 0.965686 3.086593 3.627699 3.627877 1.528512 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 222.9717706 3.3541386 3.3519793 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.3270664351 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= 78 RedAO= T EigKep= 2.29D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000582 0.001979 0.002941 Rot= 1.000000 -0.000106 0.000059 -0.000015 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922504548 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0032 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 0.000070715 0.000115644 0.001731965 2 8 -0.000078236 -0.000130075 -0.001756451 3 1 0.000002872 -0.000002985 0.000001556 4 1 -0.000004443 0.000001162 0.000000528 5 1 -0.000000446 -0.000000021 0.000000329 6 1 0.000009538 0.000016274 0.000022072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001756451 RMS 0.000583434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168311 RMS 0.000369290 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.14D-07 DEPred=-5.97D-07 R= 8.62D-01 Trust test= 8.62D-01 RLast= 1.51D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08699 R2 -0.01526 0.55486 R3 0.12008 -0.00443 0.25218 R4 -0.00236 -0.00312 -0.00115 0.53795 R5 -0.00319 -0.00546 -0.00121 -0.00749 0.53946 R6 -0.05633 0.00039 -0.09953 -0.00235 -0.00227 A1 0.01589 0.02253 0.02218 0.00315 0.00321 A2 -0.00488 -0.00266 -0.00310 0.02402 0.02472 A3 -0.00070 -0.00138 -0.00204 0.00138 0.00177 A4 -0.00104 -0.00008 -0.00274 0.00138 0.00253 A5 -0.00663 -0.00017 -0.01184 -0.00059 -0.00060 A6 0.00015 0.00009 0.00004 0.00025 0.00012 D1 -0.00148 0.00136 -0.00334 0.00103 0.00110 D2 0.00141 -0.00140 0.00327 -0.00129 -0.00127 D3 -0.00066 0.00204 -0.00082 0.00008 -0.00064 R6 A1 A2 A3 A4 R6 0.07407 A1 -0.00675 0.15668 A2 0.00188 -0.00093 0.10807 A3 0.00069 -0.00138 -0.01023 0.02257 A4 0.00125 -0.00203 -0.01320 0.01260 0.01172 A5 0.00862 -0.00215 0.00389 -0.00042 0.00006 A6 -0.00001 0.00002 -0.00067 -0.00088 0.00094 D1 0.00185 -0.00237 -0.01430 0.00318 0.00256 D2 -0.00181 0.00236 0.01456 -0.00299 -0.00289 D3 0.00074 -0.00066 -0.00269 -0.01267 -0.00766 A5 A6 D1 D2 D3 A5 0.00388 A6 0.00008 0.00230 D1 -0.00046 -0.00072 0.00378 D2 0.00045 0.00025 -0.00338 0.00360 D3 0.00072 -0.00053 0.00077 -0.00060 0.01094 ITU= 0 1 0 Eigenvalues --- 0.00025 0.00058 0.00126 0.00303 0.00436 Eigenvalues --- 0.10253 0.15156 0.26848 0.53133 0.54593 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.05472339D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.06857 0.93143 Iteration 1 RMS(Cart)= 0.00646070 RMS(Int)= 0.00003813 Iteration 2 RMS(Cart)= 0.00003349 RMS(Int)= 0.00001289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001289 Iteration 1 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.65339 -0.00117 -0.00000 0.00000 0.00000 7.65339 R2 1.81963 0.00000 0.00003 -0.00002 0.00001 1.81964 R3 1.82488 -0.00057 0.00133 -0.00129 0.00002 1.82490 R4 1.82028 0.00000 0.00003 -0.00003 0.00000 1.82028 R5 1.82028 0.00000 0.00001 -0.00001 0.00000 1.82028 R6 5.83282 -0.00059 0.00026 0.00112 0.00137 5.83418 A1 1.82997 -0.00000 -0.00032 0.00016 -0.00015 1.82982 A2 1.83774 -0.00000 0.00027 -0.00023 0.00001 1.83776 A3 2.04312 0.00000 0.00083 0.00361 0.00443 2.04754 A4 2.04336 -0.00000 -0.00024 0.00423 0.00396 2.04732 A5 3.06286 -0.00009 -0.01331 0.00152 -0.01178 3.05108 A6 3.14133 -0.00000 -0.00017 0.00051 0.00034 3.14166 D1 2.02754 -0.00001 0.00001 -0.00492 -0.00493 2.02261 D2 -2.03169 0.00001 0.00402 0.00251 0.00654 -2.02515 D3 2.30435 -0.00000 0.00121 0.00833 0.00954 2.31388 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.013136 0.001800 NO RMS Displacement 0.006463 0.001200 NO Predicted change in Energy=-9.264380D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.092607 -0.155339 -0.730703 2 8 0 0.089950 0.144749 3.304037 3 1 0 0.956134 0.084858 3.721156 4 1 0 -0.340238 0.900120 3.719013 5 1 0 -0.601354 -0.966835 -0.829925 6 1 0 -0.013926 -0.027815 0.223297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.050001 0.000000 3 H 4.580022 0.963250 0.000000 4 H 4.579878 0.963250 1.531416 0.000000 5 H 0.962910 4.336261 4.923837 4.924077 0.000000 6 H 0.965696 3.087317 3.631629 3.631469 1.528433 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.1652202 3.3540782 3.3518754 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.3267800028 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= 78 RedAO= T EigKep= 2.30D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000730 -0.001381 -0.003856 Rot= 1.000000 0.000278 -0.000185 -0.000009 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922504653 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0032 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 0.000080493 0.000131738 0.001743552 2 8 -0.000075184 -0.000123888 -0.001745807 3 1 0.000001284 -0.000004170 -0.000002237 4 1 -0.000004318 -0.000000859 -0.000002777 5 1 0.000000115 0.000000321 -0.000000725 6 1 -0.000002390 -0.000003142 0.000007994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745807 RMS 0.000583704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001170772 RMS 0.000369923 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-07 DEPred=-9.26D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.83D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08689 R2 -0.01531 0.55486 R3 0.12021 -0.00454 0.25302 R4 -0.00250 -0.00311 -0.00148 0.53797 R5 -0.00342 -0.00545 -0.00168 -0.00747 0.53948 R6 -0.05612 0.00044 -0.09941 -0.00218 -0.00205 A1 0.01616 0.02252 0.02280 0.00311 0.00315 A2 -0.00373 -0.00270 -0.00097 0.02399 0.02469 A3 -0.00108 -0.00139 -0.00273 0.00132 0.00176 A4 -0.00127 -0.00009 -0.00314 0.00132 0.00252 A5 -0.00648 -0.00018 -0.01143 -0.00058 -0.00063 A6 0.00013 0.00009 0.00001 0.00025 0.00012 D1 -0.00137 0.00134 -0.00311 0.00097 0.00108 D2 0.00132 -0.00138 0.00307 -0.00124 -0.00125 D3 -0.00026 0.00204 -0.00006 0.00009 -0.00065 R6 A1 A2 A3 A4 R6 0.07376 A1 -0.00702 0.15678 A2 0.00088 -0.00070 0.10809 A3 0.00101 -0.00136 -0.01044 0.02268 A4 0.00142 -0.00199 -0.01338 0.01274 0.01188 A5 0.00849 -0.00210 0.00420 -0.00055 -0.00005 A6 0.00000 0.00002 -0.00066 -0.00087 0.00095 D1 0.00172 -0.00229 -0.01443 0.00323 0.00262 D2 -0.00171 0.00228 0.01467 -0.00303 -0.00295 D3 0.00035 -0.00063 -0.00264 -0.01263 -0.00765 A5 A6 D1 D2 D3 A5 0.00374 A6 0.00007 0.00230 D1 -0.00047 -0.00071 0.00380 D2 0.00047 0.00024 -0.00340 0.00362 D3 0.00082 -0.00053 0.00079 -0.00062 0.01087 ITU= 0 0 1 0 Eigenvalues --- 0.00025 0.00054 0.00126 0.00295 0.00435 Eigenvalues --- 0.10305 0.15143 0.26901 0.53138 0.54593 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.14006251D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80396 0.27965 -0.08361 Iteration 1 RMS(Cart)= 0.00190428 RMS(Int)= 0.00000453 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.65339 -0.00117 -0.00000 0.00000 -0.00000 7.65339 R2 1.81964 -0.00000 -0.00000 0.00000 -0.00000 1.81963 R3 1.82490 -0.00058 -0.00012 0.00014 0.00001 1.82491 R4 1.82028 0.00000 -0.00000 0.00000 0.00000 1.82028 R5 1.82028 0.00000 -0.00000 0.00000 -0.00000 1.82028 R6 5.83418 -0.00059 -0.00029 -0.00016 -0.00046 5.83372 A1 1.82982 0.00000 0.00006 -0.00001 0.00005 1.82986 A2 1.83776 0.00000 -0.00003 0.00007 0.00005 1.83780 A3 2.04754 -0.00000 -0.00094 0.00014 -0.00080 2.04675 A4 2.04732 -0.00000 -0.00076 -0.00015 -0.00091 2.04642 A5 3.05108 -0.00006 0.00350 0.00018 0.00368 3.05476 A6 3.14166 -0.00000 -0.00005 0.00006 0.00001 3.14167 D1 2.02261 -0.00001 0.00097 0.00042 0.00139 2.02401 D2 -2.02515 0.00001 -0.00164 0.00048 -0.00117 -2.02632 D3 2.31388 -0.00000 -0.00198 0.00014 -0.00184 2.31204 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004196 0.001800 NO RMS Displacement 0.001904 0.001200 NO Predicted change in Energy=-9.982974D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.092315 -0.154895 -0.729976 2 8 0 0.089782 0.144428 3.304841 3 1 0 0.956512 0.085452 3.720955 4 1 0 -0.339914 0.900678 3.718723 5 1 0 -0.600946 -0.966098 -0.832145 6 1 0 -0.015161 -0.029826 0.224478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.050000 0.000000 3 H 4.579148 0.963250 0.000000 4 H 4.578915 0.963250 1.531444 0.000000 5 H 0.962908 4.338782 4.925663 4.925788 0.000000 6 H 0.965701 3.087072 3.630811 3.630571 1.528464 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.1627703 3.3540300 3.3518260 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.3266576175 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= 78 RedAO= T EigKep= 2.29D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000283 0.000415 0.001014 Rot= 1.000000 -0.000065 0.000039 -0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922504664 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0032 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 0.000077646 0.000127465 0.001746893 2 8 -0.000078518 -0.000129315 -0.001750783 3 1 -0.000000659 -0.000000224 -0.000000407 4 1 0.000000020 -0.000000694 -0.000000589 5 1 0.000000080 0.000000177 -0.000000299 6 1 0.000001431 0.000002590 0.000005186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001750783 RMS 0.000585096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001172384 RMS 0.000370447 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.02D-08 DEPred=-9.98D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.69D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08613 R2 -0.01529 0.55486 R3 0.11890 -0.00453 0.25090 R4 -0.00269 -0.00311 -0.00193 0.53804 R5 -0.00359 -0.00544 -0.00207 -0.00741 0.53953 R6 -0.05544 0.00044 -0.09830 -0.00193 -0.00184 A1 0.01610 0.02253 0.02272 0.00309 0.00314 A2 -0.00393 -0.00263 -0.00154 0.02407 0.02483 A3 -0.00083 -0.00143 -0.00217 0.00117 0.00166 A4 -0.00101 -0.00012 -0.00253 0.00119 0.00243 A5 -0.00680 -0.00012 -0.01226 -0.00035 -0.00039 A6 0.00014 0.00008 0.00003 0.00025 0.00012 D1 -0.00109 0.00132 -0.00249 0.00085 0.00100 D2 0.00104 -0.00136 0.00243 -0.00112 -0.00116 D3 -0.00034 0.00207 -0.00023 0.00015 -0.00060 R6 A1 A2 A3 A4 R6 0.07317 A1 -0.00699 0.15674 A2 0.00136 -0.00091 0.10642 A3 0.00071 -0.00123 -0.01071 0.02285 A4 0.00108 -0.00187 -0.01360 0.01292 0.01208 A5 0.00900 -0.00227 0.00364 -0.00078 -0.00027 A6 -0.00002 0.00003 -0.00060 -0.00087 0.00095 D1 0.00141 -0.00221 -0.01477 0.00335 0.00276 D2 -0.00138 0.00220 0.01496 -0.00317 -0.00309 D3 0.00046 -0.00073 -0.00294 -0.01263 -0.00767 A5 A6 D1 D2 D3 A5 0.00390 A6 0.00010 0.00230 D1 -0.00078 -0.00070 0.00389 D2 0.00077 0.00024 -0.00350 0.00373 D3 0.00067 -0.00052 0.00075 -0.00059 0.01075 ITU= 0 0 0 1 0 Eigenvalues --- 0.00025 0.00054 0.00126 0.00282 0.00436 Eigenvalues --- 0.10261 0.15133 0.26667 0.53153 0.54593 Eigenvalues --- 0.557841000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.23805680D-09. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.89732 0.18742 -0.08474 0.00000 Iteration 1 RMS(Cart)= 0.00073646 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000097 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 7.65339 -0.00117 0.00000 0.00000 -0.00000 7.65339 R2 1.81963 -0.00000 0.00000 -0.00000 0.00000 1.81963 R3 1.82491 -0.00058 0.00000 0.00001 0.00001 1.82492 R4 1.82028 -0.00000 0.00000 -0.00000 -0.00000 1.82028 R5 1.82028 -0.00000 0.00000 -0.00000 -0.00000 1.82028 R6 5.83372 -0.00059 0.00016 -0.00001 0.00016 5.83388 A1 1.82986 0.00000 -0.00002 0.00000 -0.00001 1.82985 A2 1.83780 -0.00000 -0.00000 0.00001 0.00001 1.83781 A3 2.04675 0.00000 0.00046 0.00003 0.00049 2.04723 A4 2.04642 -0.00000 0.00043 -0.00004 0.00039 2.04680 A5 3.05476 -0.00007 -0.00138 0.00001 -0.00137 3.05339 A6 3.14167 -0.00000 0.00003 -0.00002 0.00001 3.14168 D1 2.02401 -0.00000 -0.00056 -0.00004 -0.00060 2.02341 D2 -2.02632 0.00000 0.00067 -0.00003 0.00064 -2.02567 D3 2.31204 -0.00000 0.00100 0.00002 0.00102 2.31306 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001533 0.001800 YES RMS Displacement 0.000736 0.001200 YES Predicted change in Energy=-2.672557D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.05 -DE/DX = -0.0012 ! ! R2 R(1,5) 0.9629 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9657 -DE/DX = -0.0006 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9633 -DE/DX = 0.0 ! ! R6 R(2,6) 3.0871 -DE/DX = -0.0006 ! ! A1 A(5,1,6) 104.8434 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2984 -DE/DX = 0.0 ! ! A3 A(3,2,6) 117.2699 -DE/DX = 0.0 ! ! A4 A(4,2,6) 117.251 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 175.0249 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0045 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 115.967 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -116.0995 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 132.4703 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01105373 RMS(Int)= 0.00843724 Iteration 2 RMS(Cart)= 0.00001538 RMS(Int)= 0.00843724 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00843724 Iteration 1 RMS(Cart)= 0.00367012 RMS(Int)= 0.00280352 Iteration 2 RMS(Cart)= 0.00121915 RMS(Int)= 0.00309896 Iteration 3 RMS(Cart)= 0.00040505 RMS(Int)= 0.00330982 Iteration 4 RMS(Cart)= 0.00013459 RMS(Int)= 0.00338957 Iteration 5 RMS(Cart)= 0.00004472 RMS(Int)= 0.00341703 Iteration 6 RMS(Cart)= 0.00001486 RMS(Int)= 0.00342626 Iteration 7 RMS(Cart)= 0.00000494 RMS(Int)= 0.00342934 Iteration 8 RMS(Cart)= 0.00000164 RMS(Int)= 0.00343036 Iteration 9 RMS(Cart)= 0.00000055 RMS(Int)= 0.00343070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.094299 -0.158099 -0.747059 2 8 0 0.091446 0.147098 3.317268 3 1 0 0.958242 0.088165 3.733249 4 1 0 -0.338258 0.903422 3.731003 5 1 0 -0.602908 -0.969243 -0.849802 6 1 0 -0.016265 -0.031605 0.222215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.080000 0.000000 3 H 4.608866 0.963249 0.000000 4 H 4.608620 0.963249 1.531523 0.000000 5 H 0.962909 4.369532 4.955770 4.955874 0.000000 6 H 0.980602 3.102078 3.645733 3.645484 1.540303 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.2608963 3.3063098 3.3041414 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.1679661312 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= 78 RedAO= T EigKep= 2.35D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001209 -0.001939 -0.003085 Rot= 1.000000 0.000306 -0.000192 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922203130 A.U. after 8 cycles NFock= 8 Conv=0.35D-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 0.001531542 0.002474385 0.015223259 2 8 -0.000081398 -0.000133865 -0.001753581 3 1 -0.000008315 0.000009434 0.000009171 4 1 0.000012037 -0.000003396 0.000009048 5 1 -0.000100853 -0.000159909 0.000417112 6 1 -0.001353014 -0.002186649 -0.013905009 ------------------------------------------------------------------- Cartesian Forces: Max 0.015223259 RMS 0.004963685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010034142 RMS 0.003190200 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 0.08613 R2 -0.01529 0.55486 R3 0.11890 -0.00453 0.25090 R4 -0.00269 -0.00311 -0.00193 0.53804 R5 -0.00359 -0.00544 -0.00207 -0.00741 0.53953 R6 -0.05544 0.00044 -0.09830 -0.00193 -0.00184 A1 0.01610 0.02253 0.02272 0.00309 0.00314 A2 -0.00393 -0.00263 -0.00154 0.02407 0.02483 A3 -0.00083 -0.00143 -0.00217 0.00117 0.00166 A4 -0.00101 -0.00012 -0.00253 0.00119 0.00243 A5 -0.00680 -0.00012 -0.01226 -0.00035 -0.00039 A6 0.00014 0.00008 0.00003 0.00025 0.00012 D1 -0.00109 0.00132 -0.00249 0.00085 0.00100 D2 0.00104 -0.00136 0.00243 -0.00112 -0.00116 D3 -0.00034 0.00207 -0.00023 0.00015 -0.00060 R6 A1 A2 A3 A4 R6 0.07317 A1 -0.00699 0.15674 A2 0.00136 -0.00091 0.10642 A3 0.00071 -0.00123 -0.01071 0.02285 A4 0.00108 -0.00187 -0.01360 0.01292 0.01208 A5 0.00900 -0.00227 0.00364 -0.00078 -0.00027 A6 -0.00002 0.00003 -0.00060 -0.00087 0.00095 D1 0.00141 -0.00221 -0.01477 0.00335 0.00276 D2 -0.00138 0.00220 0.01496 -0.00317 -0.00309 D3 0.00046 -0.00073 -0.00294 -0.01263 -0.00767 A5 A6 D1 D2 D3 A5 0.00390 A6 0.00010 0.00230 D1 -0.00078 -0.00070 0.00389 D2 0.00077 0.00024 -0.00350 0.00373 D3 0.00067 -0.00052 0.00075 -0.00059 0.01075 ITU= 0 Eigenvalues --- 0.00025 0.00054 0.00126 0.00282 0.00436 Eigenvalues --- 0.10262 0.15133 0.26665 0.53153 0.54593 Eigenvalues --- 0.557841000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.84214077D-04 EMin= 2.54247710D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01176420 RMS(Int)= 0.00009679 Iteration 2 RMS(Cart)= 0.00009939 RMS(Int)= 0.00002484 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002484 Iteration 1 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000745 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000824 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000880 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.71008 -0.00585 0.00000 0.00000 0.00000 7.71008 R2 1.81963 0.00014 0.00000 0.00002 0.00002 1.81965 R3 1.85307 -0.01003 0.00000 -0.02718 -0.02711 1.82596 R4 1.82028 -0.00000 0.00000 -0.00002 -0.00002 1.82025 R5 1.82028 -0.00000 0.00000 -0.00003 -0.00003 1.82025 R6 5.86208 0.00411 0.00000 0.02898 0.02905 5.89113 A1 1.82985 -0.00079 0.00000 -0.00009 -0.00009 1.82976 A2 1.83794 0.00003 0.00000 0.00027 0.00024 1.83819 A3 2.04721 0.00000 0.00000 0.00596 0.00594 2.05315 A4 2.04687 0.00003 0.00000 0.00332 0.00330 2.05017 A5 3.05675 0.00048 0.00000 -0.01549 -0.01548 3.04126 A6 3.14168 -0.00000 0.00000 0.00127 0.00127 3.14295 D1 2.02359 0.00006 0.00000 -0.00881 -0.00883 2.01476 D2 -2.02585 -0.00006 0.00000 0.00468 0.00469 -2.02116 D3 2.31321 0.00005 0.00000 0.01145 0.01145 2.32466 Item Value Threshold Converged? Maximum Force 0.007129 0.000450 NO RMS Force 0.002691 0.000300 NO Maximum Displacement 0.032417 0.001800 NO RMS Displacement 0.011743 0.001200 NO Predicted change in Energy=-1.924343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.096118 -0.159142 -0.748020 2 8 0 0.093079 0.148956 3.315928 3 1 0 0.956521 0.085283 3.738110 4 1 0 -0.339703 0.901197 3.733840 5 1 0 -0.603978 -0.972276 -0.838044 6 1 0 -0.011842 -0.024280 0.205061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.080000 0.000000 3 H 4.614451 0.963236 0.000000 4 H 4.612020 0.963232 1.531642 0.000000 5 H 0.962920 4.358731 4.949221 4.947916 0.000000 6 H 0.966257 3.117454 3.664993 3.662825 1.528853 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.3785447 3.3057175 3.3035109 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.2274306797 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= 78 RedAO= T EigKep= 2.32D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001740 -0.000620 -0.001527 Rot= 1.000000 0.000224 -0.000312 -0.000203 Ang= 0.05 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.922406346 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0032 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 0.000152439 0.000243450 0.002306315 2 8 -0.000090013 -0.000152703 -0.001727889 3 1 -0.000014970 0.000027093 0.000017513 4 1 0.000028549 0.000001647 0.000021936 5 1 -0.000003438 -0.000004570 0.000013753 6 1 -0.000072568 -0.000114917 -0.000631628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002306315 RMS 0.000700747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001344869 RMS 0.000441436 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= -2.03D-04 DEPred=-1.92D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 4.7036D-01 1.3740D-01 Trust test= 1.06D+00 RLast= 4.58D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08306 R2 -0.01523 0.55486 R3 0.11312 -0.00442 0.24001 R4 -0.00280 -0.00310 -0.00214 0.53804 R5 -0.00363 -0.00544 -0.00215 -0.00741 0.53953 R6 -0.05279 0.00039 -0.09336 -0.00182 -0.00180 A1 0.01574 0.02254 0.02207 0.00307 0.00314 A2 -0.00343 -0.00265 -0.00055 0.02408 0.02483 A3 0.00030 -0.00146 0.00010 0.00117 0.00166 A4 0.00001 -0.00015 -0.00051 0.00119 0.00243 A5 -0.00636 -0.00013 -0.01143 -0.00034 -0.00039 A6 0.00013 0.00009 0.00000 0.00025 0.00012 D1 -0.00043 0.00130 -0.00116 0.00085 0.00100 D2 0.00040 -0.00134 0.00117 -0.00112 -0.00117 D3 -0.00072 0.00208 -0.00099 0.00015 -0.00060 R6 A1 A2 A3 A4 R6 0.07094 A1 -0.00670 0.15671 A2 0.00088 -0.00083 0.10640 A3 -0.00041 -0.00104 -0.01073 0.02284 A4 0.00009 -0.00170 -0.01363 0.01290 0.01206 A5 0.00861 -0.00222 0.00358 -0.00091 -0.00039 A6 -0.00000 0.00002 -0.00060 -0.00087 0.00096 D1 0.00076 -0.00210 -0.01479 0.00333 0.00273 D2 -0.00076 0.00210 0.01498 -0.00314 -0.00307 D3 0.00083 -0.00080 -0.00294 -0.01264 -0.00767 A5 A6 D1 D2 D3 A5 0.00384 A6 0.00010 0.00230 D1 -0.00086 -0.00070 0.00387 D2 0.00085 0.00024 -0.00348 0.00371 D3 0.00071 -0.00052 0.00075 -0.00059 0.01076 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00054 0.00126 0.00282 0.00437 Eigenvalues --- 0.10269 0.15111 0.25542 0.53153 0.54593 Eigenvalues --- 0.557841000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.25118692D-07 EMin= 2.54231391D-04 Quartic linear search produced a step of 0.04496. Iteration 1 RMS(Cart)= 0.00885263 RMS(Int)= 0.00007764 Iteration 2 RMS(Cart)= 0.00006123 RMS(Int)= 0.00003515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003515 Iteration 1 RMS(Cart)= 0.00001268 RMS(Int)= 0.00000969 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00001071 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00001144 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.71008 -0.00134 0.00000 0.00000 -0.00000 7.71008 R2 1.81965 0.00000 0.00000 -0.00002 -0.00002 1.81964 R3 1.82596 -0.00099 -0.00122 -0.00014 -0.00127 1.82470 R4 1.82025 -0.00001 -0.00000 0.00000 0.00000 1.82026 R5 1.82025 -0.00000 -0.00000 0.00001 0.00001 1.82025 R6 5.89113 -0.00035 0.00131 -0.00224 -0.00084 5.89029 A1 1.82976 -0.00003 -0.00000 0.00028 0.00028 1.83004 A2 1.83819 -0.00004 0.00001 -0.00039 -0.00043 1.83776 A3 2.05315 0.00002 0.00027 -0.00667 -0.00642 2.04673 A4 2.05017 0.00002 0.00015 -0.00321 -0.00309 2.04708 A5 3.04126 -0.00003 -0.00070 0.01707 0.01640 3.05766 A6 3.14295 -0.00000 0.00006 -0.00163 -0.00157 3.14138 D1 2.01476 0.00001 -0.00040 0.01200 0.01157 2.02633 D2 -2.02116 -0.00001 0.00021 -0.00326 -0.00301 -2.02417 D3 2.32466 0.00000 0.00051 -0.01262 -0.01212 2.31254 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.018582 0.001800 NO RMS Displacement 0.008863 0.001200 NO Predicted change in Energy=-4.001623D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.093404 -0.157848 -0.744416 2 8 0 0.091458 0.147062 3.319973 3 1 0 0.958543 0.088972 3.735442 4 1 0 -0.338380 0.903322 3.733657 5 1 0 -0.603250 -0.968124 -0.847878 6 1 0 -0.017008 -0.033646 0.210098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.080000 0.000000 3 H 4.608323 0.963238 0.000000 4 H 4.608604 0.963236 1.531398 0.000000 5 H 0.962910 4.370038 4.956155 4.956100 0.000000 6 H 0.965587 3.117009 3.659889 3.660144 1.528477 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.2587019 3.3055876 3.3034289 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.2301922468 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= 78 RedAO= T EigKep= 2.31D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.002793 0.000853 0.005066 Rot= 1.000000 -0.000242 0.000399 0.000297 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922406673 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0032 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 0.000068631 0.000115793 0.001664559 2 8 -0.000080626 -0.000134268 -0.001703385 3 1 0.000003971 0.000000024 0.000006149 4 1 -0.000001854 0.000005018 0.000006381 5 1 -0.000000208 -0.000001504 0.000001493 6 1 0.000010088 0.000014938 0.000024802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703385 RMS 0.000563520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001125319 RMS 0.000355694 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.27D-07 DEPred=-4.00D-07 R= 8.17D-01 Trust test= 8.17D-01 RLast= 2.48D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08748 R2 -0.01512 0.55485 R3 0.12099 -0.00417 0.25370 R4 -0.00202 -0.00311 -0.00061 0.53810 R5 -0.00268 -0.00545 -0.00024 -0.00735 0.53958 R6 -0.05700 0.00027 -0.10077 -0.00259 -0.00275 A1 0.01565 0.02256 0.02174 0.00313 0.00323 A2 -0.00653 -0.00255 -0.00719 0.02402 0.02489 A3 -0.00096 -0.00144 -0.00245 0.00108 0.00159 A4 -0.00121 -0.00015 -0.00293 0.00109 0.00234 A5 -0.00726 -0.00016 -0.01296 -0.00052 -0.00062 A6 0.00010 0.00009 -0.00006 0.00025 0.00012 D1 -0.00190 0.00131 -0.00411 0.00075 0.00091 D2 0.00191 -0.00136 0.00420 -0.00102 -0.00108 D3 -0.00127 0.00209 -0.00211 0.00012 -0.00062 R6 A1 A2 A3 A4 R6 0.07492 A1 -0.00658 0.15663 A2 0.00408 -0.00131 0.10501 A3 0.00086 -0.00116 -0.01081 0.02293 A4 0.00131 -0.00180 -0.01359 0.01303 0.01220 A5 0.00945 -0.00217 0.00443 -0.00060 -0.00009 A6 0.00003 0.00002 -0.00063 -0.00087 0.00095 D1 0.00223 -0.00224 -0.01481 0.00346 0.00289 D2 -0.00227 0.00224 0.01505 -0.00327 -0.00322 D3 0.00139 -0.00086 -0.00303 -0.01261 -0.00763 A5 A6 D1 D2 D3 A5 0.00401 A6 0.00011 0.00230 D1 -0.00050 -0.00071 0.00404 D2 0.00047 0.00024 -0.00364 0.00386 D3 0.00085 -0.00053 0.00079 -0.00062 0.01076 ITU= 0 1 0 Eigenvalues --- 0.00025 0.00054 0.00126 0.00292 0.00436 Eigenvalues --- 0.10190 0.15175 0.27113 0.53167 0.54593 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.80889028D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.10634 0.89366 Iteration 1 RMS(Cart)= 0.00751602 RMS(Int)= 0.00005107 Iteration 2 RMS(Cart)= 0.00004688 RMS(Int)= 0.00000781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000781 Iteration 1 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.71008 -0.00113 0.00000 0.00000 0.00000 7.71008 R2 1.81964 0.00000 0.00002 -0.00001 0.00001 1.81965 R3 1.82470 -0.00054 0.00113 -0.00108 0.00003 1.82473 R4 1.82026 0.00001 -0.00000 0.00001 0.00001 1.82026 R5 1.82025 0.00001 -0.00001 0.00002 0.00001 1.82026 R6 5.89029 -0.00057 0.00075 0.00091 0.00164 5.89194 A1 1.83004 -0.00000 -0.00025 0.00007 -0.00018 1.82986 A2 1.83776 -0.00001 0.00038 -0.00040 -0.00002 1.83774 A3 2.04673 0.00000 0.00574 0.00004 0.00577 2.05250 A4 2.04708 0.00000 0.00276 0.00227 0.00502 2.05210 A5 3.05766 -0.00009 -0.01465 0.00139 -0.01327 3.04439 A6 3.14138 0.00000 0.00141 -0.00107 0.00034 3.14172 D1 2.02633 -0.00001 -0.01034 0.00069 -0.00965 2.01667 D2 -2.02417 0.00000 0.00269 0.00221 0.00491 -2.01927 D3 2.31254 -0.00000 0.01083 0.00160 0.01244 2.32497 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.014797 0.001800 NO RMS Displacement 0.007519 0.001200 NO Predicted change in Energy=-1.170488D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.095151 -0.159363 -0.747667 2 8 0 0.092959 0.149499 3.316275 3 1 0 0.956772 0.085945 3.737727 4 1 0 -0.339580 0.901191 3.735447 5 1 0 -0.604237 -0.971461 -0.840048 6 1 0 -0.012804 -0.026073 0.205141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.080001 0.000000 3 H 4.613618 0.963241 0.000000 4 H 4.613331 0.963242 1.531391 0.000000 5 H 0.962915 4.360924 4.950846 4.950961 0.000000 6 H 0.965603 3.117879 3.664940 3.664650 1.528388 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.5604563 3.3054291 3.3032049 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.2295725582 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= 78 RedAO= T EigKep= 2.32D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001632 -0.001040 -0.004601 Rot= 1.000000 0.000318 -0.000283 -0.000102 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922406804 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0032 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 0.000080202 0.000131266 0.001682682 2 8 -0.000074992 -0.000123260 -0.001683028 3 1 0.000000874 -0.000002939 -0.000001651 4 1 -0.000002985 -0.000000605 -0.000002006 5 1 -0.000000108 -0.000000110 -0.000000449 6 1 -0.000002991 -0.000004351 0.000004451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683028 RMS 0.000563153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001129461 RMS 0.000356819 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.31D-07 DEPred=-1.17D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.26D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08657 R2 -0.01509 0.55485 R3 0.11951 -0.00412 0.25134 R4 -0.00218 -0.00310 -0.00095 0.53812 R5 -0.00294 -0.00545 -0.00075 -0.00734 0.53958 R6 -0.05603 0.00024 -0.09916 -0.00243 -0.00251 A1 0.01580 0.02255 0.02211 0.00307 0.00316 A2 -0.00545 -0.00255 -0.00530 0.02405 0.02500 A3 -0.00151 -0.00144 -0.00348 0.00108 0.00165 A4 -0.00161 -0.00015 -0.00366 0.00107 0.00237 A5 -0.00711 -0.00015 -0.01260 -0.00051 -0.00062 A6 0.00008 0.00009 -0.00009 0.00025 0.00012 D1 -0.00188 0.00130 -0.00406 0.00072 0.00092 D2 0.00191 -0.00135 0.00419 -0.00100 -0.00110 D3 -0.00078 0.00207 -0.00119 0.00009 -0.00065 R6 A1 A2 A3 A4 R6 0.07391 A1 -0.00671 0.15674 A2 0.00313 -0.00112 0.10389 A3 0.00134 -0.00122 -0.01119 0.02318 A4 0.00164 -0.00184 -0.01385 0.01331 0.01249 A5 0.00930 -0.00213 0.00456 -0.00071 -0.00018 A6 0.00004 0.00001 -0.00066 -0.00087 0.00096 D1 0.00219 -0.00220 -0.01506 0.00361 0.00306 D2 -0.00225 0.00220 0.01534 -0.00343 -0.00340 D3 0.00093 -0.00077 -0.00304 -0.01260 -0.00763 A5 A6 D1 D2 D3 A5 0.00391 A6 0.00011 0.00230 D1 -0.00054 -0.00071 0.00414 D2 0.00052 0.00024 -0.00374 0.00397 D3 0.00091 -0.00053 0.00080 -0.00062 0.01072 ITU= 0 0 1 0 Eigenvalues --- 0.00025 0.00051 0.00126 0.00286 0.00436 Eigenvalues --- 0.10218 0.15162 0.26822 0.53169 0.54592 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.97339125D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82490 0.24495 -0.06985 Iteration 1 RMS(Cart)= 0.00228815 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000462 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.71008 -0.00113 -0.00000 0.00000 -0.00000 7.71008 R2 1.81965 0.00000 -0.00000 0.00000 -0.00000 1.81964 R3 1.82473 -0.00056 -0.00009 0.00010 0.00000 1.82473 R4 1.82026 0.00000 -0.00000 0.00000 0.00000 1.82026 R5 1.82026 -0.00000 -0.00000 0.00000 0.00000 1.82026 R6 5.89194 -0.00056 -0.00035 -0.00023 -0.00058 5.89136 A1 1.82986 0.00000 0.00005 0.00000 0.00005 1.82991 A2 1.83774 0.00000 -0.00003 0.00005 0.00003 1.83777 A3 2.05250 -0.00000 -0.00146 0.00034 -0.00112 2.05138 A4 2.05210 -0.00000 -0.00110 -0.00003 -0.00112 2.05098 A5 3.04439 -0.00007 0.00347 0.00090 0.00436 3.04876 A6 3.14172 -0.00000 -0.00017 0.00010 -0.00007 3.14165 D1 2.01667 -0.00000 0.00250 -0.00071 0.00180 2.01847 D2 -2.01927 0.00000 -0.00107 -0.00051 -0.00158 -2.02085 D3 2.32497 -0.00000 -0.00302 0.00049 -0.00253 2.32244 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004988 0.001800 NO RMS Displacement 0.002288 0.001200 NO Predicted change in Energy=-1.300974D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.094773 -0.158828 -0.746782 2 8 0 0.092686 0.149055 3.317264 3 1 0 0.957232 0.086666 3.737386 4 1 0 -0.339160 0.901885 3.735106 5 1 0 -0.603734 -0.970594 -0.842687 6 1 0 -0.014292 -0.028446 0.206589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.080000 0.000000 3 H 4.612455 0.963242 0.000000 4 H 4.612175 0.963242 1.531410 0.000000 5 H 0.962914 4.363921 4.952926 4.953016 0.000000 6 H 0.965605 3.117571 3.663828 3.663535 1.528419 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.5442769 3.3053877 3.3031660 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.2294853818 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= 78 RedAO= T EigKep= 2.32D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000355 0.000482 0.001240 Rot= 1.000000 -0.000081 0.000055 0.000005 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922406817 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0032 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 0.000076345 0.000125510 0.001683605 2 8 -0.000077862 -0.000127797 -0.001687520 3 1 -0.000000459 0.000000040 -0.000000067 4 1 0.000000276 -0.000000434 -0.000000245 5 1 0.000000010 -0.000000017 -0.000000281 6 1 0.000001690 0.000002698 0.000004508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001687520 RMS 0.000564026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001130217 RMS 0.000357081 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-08 DEPred=-1.30D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.83D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08583 R2 -0.01512 0.55486 R3 0.11834 -0.00419 0.24961 R4 -0.00242 -0.00309 -0.00145 0.53814 R5 -0.00323 -0.00544 -0.00134 -0.00732 0.53960 R6 -0.05543 0.00028 -0.09828 -0.00215 -0.00218 A1 0.01589 0.02253 0.02236 0.00301 0.00309 A2 -0.00497 -0.00255 -0.00453 0.02408 0.02512 A3 -0.00130 -0.00146 -0.00304 0.00104 0.00166 A4 -0.00141 -0.00018 -0.00321 0.00103 0.00237 A5 -0.00729 -0.00016 -0.01310 -0.00044 -0.00052 A6 0.00009 0.00009 -0.00009 0.00025 0.00013 D1 -0.00157 0.00128 -0.00339 0.00068 0.00091 D2 0.00159 -0.00132 0.00352 -0.00096 -0.00109 D3 -0.00066 0.00205 -0.00093 0.00007 -0.00066 R6 A1 A2 A3 A4 R6 0.07344 A1 -0.00684 0.15680 A2 0.00284 -0.00108 0.10267 A3 0.00110 -0.00114 -0.01152 0.02336 A4 0.00141 -0.00176 -0.01408 0.01352 0.01272 A5 0.00970 -0.00226 0.00429 -0.00081 -0.00029 A6 0.00003 0.00001 -0.00067 -0.00087 0.00096 D1 0.00185 -0.00211 -0.01532 0.00374 0.00320 D2 -0.00191 0.00212 0.01563 -0.00356 -0.00355 D3 0.00085 -0.00076 -0.00313 -0.01259 -0.00764 A5 A6 D1 D2 D3 A5 0.00399 A6 0.00011 0.00230 D1 -0.00071 -0.00071 0.00422 D2 0.00069 0.00024 -0.00382 0.00405 D3 0.00079 -0.00053 0.00078 -0.00060 0.01066 ITU= 0 0 0 1 0 Eigenvalues --- 0.00025 0.00052 0.00125 0.00276 0.00436 Eigenvalues --- 0.10206 0.15151 0.26641 0.53173 0.54592 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.12800505D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.75906 0.28920 -0.04857 0.00032 Iteration 1 RMS(Cart)= 0.00090723 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000059 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 7.71008 -0.00113 0.00000 0.00000 -0.00000 7.71008 R2 1.81964 -0.00000 0.00000 -0.00000 0.00000 1.81964 R3 1.82473 -0.00056 0.00000 0.00001 0.00001 1.82474 R4 1.82026 -0.00000 0.00000 -0.00000 -0.00000 1.82026 R5 1.82026 -0.00000 0.00000 -0.00000 -0.00000 1.82026 R6 5.89136 -0.00056 0.00022 -0.00001 0.00021 5.89157 A1 1.82991 0.00000 -0.00002 0.00000 -0.00002 1.82989 A2 1.83777 -0.00000 -0.00001 0.00001 0.00000 1.83777 A3 2.05138 0.00000 0.00055 0.00004 0.00059 2.05197 A4 2.05098 -0.00000 0.00051 -0.00005 0.00046 2.05144 A5 3.04876 -0.00008 -0.00170 0.00001 -0.00168 3.04708 A6 3.14165 0.00000 0.00003 0.00003 0.00007 3.14172 D1 2.01847 -0.00000 -0.00090 0.00003 -0.00087 2.01760 D2 -2.02085 0.00000 0.00062 0.00004 0.00066 -2.02019 D3 2.32244 -0.00000 0.00121 0.00003 0.00124 2.32368 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001905 0.001800 NO RMS Displacement 0.000907 0.001200 YES Predicted change in Energy=-2.509082D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.08 -DE/DX = -0.0011 ! ! R2 R(1,5) 0.9629 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9656 -DE/DX = -0.0006 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.1176 -DE/DX = -0.0006 ! ! A1 A(5,1,6) 104.8461 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2964 -DE/DX = 0.0 ! ! A3 A(3,2,6) 117.5356 -DE/DX = 0.0 ! ! A4 A(4,2,6) 117.5125 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 174.681 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0033 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 115.6499 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -115.7862 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 133.0663 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01109679 RMS(Int)= 0.00843513 Iteration 2 RMS(Cart)= 0.00001661 RMS(Int)= 0.00843513 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00843513 Iteration 1 RMS(Cart)= 0.00368223 RMS(Int)= 0.00280138 Iteration 2 RMS(Cart)= 0.00122254 RMS(Int)= 0.00309653 Iteration 3 RMS(Cart)= 0.00040598 RMS(Int)= 0.00330707 Iteration 4 RMS(Cart)= 0.00013483 RMS(Int)= 0.00338665 Iteration 5 RMS(Cart)= 0.00004478 RMS(Int)= 0.00341405 Iteration 6 RMS(Cart)= 0.00001487 RMS(Int)= 0.00342325 Iteration 7 RMS(Cart)= 0.00000494 RMS(Int)= 0.00342631 Iteration 8 RMS(Cart)= 0.00000164 RMS(Int)= 0.00342733 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00342767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.096815 -0.162043 -0.763891 2 8 0 0.094383 0.151783 3.329647 3 1 0 0.958933 0.089321 3.749747 4 1 0 -0.337507 0.904618 3.747433 5 1 0 -0.605682 -0.973806 -0.860324 6 1 0 -0.015353 -0.030135 0.204263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.110000 0.000000 3 H 4.642275 0.963241 0.000000 4 H 4.641955 0.963241 1.531493 0.000000 5 H 0.962915 4.394644 4.983072 4.983153 0.000000 6 H 0.980489 3.132596 3.678853 3.678532 1.540243 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.6527218 3.2586850 3.2564971 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.0721205403 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= 78 RedAO= T EigKep= 2.38D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001248 -0.001902 -0.003131 Rot= 1.000000 0.000305 -0.000197 -0.000006 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922109236 A.U. after 8 cycles NFock= 8 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 0.001577242 0.002546432 0.015134366 2 8 -0.000080538 -0.000132284 -0.001689951 3 1 -0.000008742 0.000010038 0.000009417 4 1 0.000012780 -0.000003498 0.000009287 5 1 -0.000099259 -0.000157431 0.000418082 6 1 -0.001401483 -0.002263257 -0.013881201 ------------------------------------------------------------------- Cartesian Forces: Max 0.015134366 RMS 0.004949103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010013180 RMS 0.003181627 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 0.08583 R2 -0.01512 0.55486 R3 0.11834 -0.00419 0.24961 R4 -0.00242 -0.00309 -0.00145 0.53814 R5 -0.00323 -0.00544 -0.00134 -0.00732 0.53960 R6 -0.05543 0.00028 -0.09828 -0.00215 -0.00218 A1 0.01589 0.02253 0.02236 0.00301 0.00309 A2 -0.00497 -0.00255 -0.00453 0.02408 0.02512 A3 -0.00130 -0.00146 -0.00304 0.00104 0.00166 A4 -0.00141 -0.00018 -0.00321 0.00103 0.00237 A5 -0.00729 -0.00016 -0.01310 -0.00044 -0.00052 A6 0.00009 0.00009 -0.00009 0.00025 0.00013 D1 -0.00157 0.00128 -0.00339 0.00068 0.00091 D2 0.00159 -0.00132 0.00352 -0.00096 -0.00109 D3 -0.00066 0.00205 -0.00093 0.00007 -0.00066 R6 A1 A2 A3 A4 R6 0.07344 A1 -0.00684 0.15680 A2 0.00284 -0.00108 0.10267 A3 0.00110 -0.00114 -0.01152 0.02336 A4 0.00141 -0.00176 -0.01408 0.01352 0.01272 A5 0.00970 -0.00226 0.00429 -0.00081 -0.00029 A6 0.00003 0.00001 -0.00067 -0.00087 0.00096 D1 0.00185 -0.00211 -0.01532 0.00374 0.00320 D2 -0.00191 0.00212 0.01563 -0.00356 -0.00355 D3 0.00085 -0.00076 -0.00313 -0.01259 -0.00764 A5 A6 D1 D2 D3 A5 0.00399 A6 0.00011 0.00230 D1 -0.00071 -0.00071 0.00422 D2 0.00069 0.00024 -0.00382 0.00405 D3 0.00079 -0.00053 0.00078 -0.00060 0.01066 ITU= 0 Eigenvalues --- 0.00025 0.00052 0.00125 0.00276 0.00436 Eigenvalues --- 0.10206 0.15151 0.26639 0.53173 0.54592 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.84806508D-04 EMin= 2.53218301D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01200930 RMS(Int)= 0.00010270 Iteration 2 RMS(Cart)= 0.00010424 RMS(Int)= 0.00002803 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002803 Iteration 1 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000929 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00001027 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00001097 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.76677 -0.00580 0.00000 0.00000 0.00000 7.76677 R2 1.81964 0.00014 0.00000 0.00005 0.00005 1.81969 R3 1.85286 -0.01001 0.00000 -0.02723 -0.02714 1.82571 R4 1.82026 -0.00000 0.00000 0.00004 0.00004 1.82030 R5 1.82026 -0.00000 0.00000 0.00004 0.00004 1.82030 R6 5.91975 0.00412 0.00000 0.02938 0.02947 5.94922 A1 1.82989 -0.00079 0.00000 -0.00018 -0.00018 1.82972 A2 1.83791 0.00003 0.00000 -0.00017 -0.00017 1.83774 A3 2.05195 0.00000 0.00000 -0.00091 -0.00091 2.05104 A4 2.05151 0.00003 0.00000 0.00507 0.00507 2.05658 A5 3.05067 0.00052 0.00000 -0.01717 -0.01716 3.03352 A6 3.14171 -0.00000 0.00000 -0.00299 -0.00299 3.13872 D1 2.01779 0.00007 0.00000 0.00021 0.00022 2.01802 D2 -2.02038 -0.00007 0.00000 0.00810 0.00809 -2.01230 D3 2.32385 0.00006 0.00000 0.00293 0.00294 2.32678 Item Value Threshold Converged? Maximum Force 0.007135 0.000450 NO RMS Force 0.002692 0.000300 NO Maximum Displacement 0.031952 0.001800 NO RMS Displacement 0.011992 0.001200 NO Predicted change in Energy=-1.926870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.095930 -0.164651 -0.764375 2 8 0 0.093908 0.152782 3.328948 3 1 0 0.957872 0.087716 3.749905 4 1 0 -0.339222 0.901844 3.752241 5 1 0 -0.608495 -0.975620 -0.847199 6 1 0 -0.010174 -0.022333 0.187355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.110000 0.000000 3 H 4.642512 0.963261 0.000000 4 H 4.647195 0.963261 1.531425 0.000000 5 H 0.962939 4.382564 4.971675 4.975160 0.000000 6 H 0.966126 3.148190 3.693371 3.697402 1.528740 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.3825855 3.2585347 3.2564025 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.1326157930 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= 78 RedAO= T EigKep= 2.34D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001138 -0.002803 -0.000787 Rot= 1.000000 0.000336 0.000166 0.000447 Ang= 0.07 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.922312028 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0032 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 0.000135882 0.000231409 0.002211480 2 8 -0.000057445 -0.000099302 -0.001619019 3 1 -0.000025993 0.000001240 -0.000000928 4 1 0.000012660 -0.000022242 -0.000006777 5 1 0.000004416 0.000005137 0.000008574 6 1 -0.000069519 -0.000116242 -0.000593329 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211480 RMS 0.000665371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001290472 RMS 0.000422986 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= -2.03D-04 DEPred=-1.93D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.48D-02 DXNew= 4.7036D-01 1.3447D-01 Trust test= 1.05D+00 RLast= 4.48D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08298 R2 -0.01520 0.55486 R3 0.11315 -0.00438 0.24028 R4 -0.00271 -0.00308 -0.00204 0.53814 R5 -0.00355 -0.00543 -0.00199 -0.00732 0.53960 R6 -0.05274 0.00037 -0.09342 -0.00186 -0.00186 A1 0.01568 0.02251 0.02203 0.00296 0.00304 A2 -0.00327 -0.00260 -0.00112 0.02408 0.02512 A3 0.00021 -0.00151 -0.00001 0.00104 0.00166 A4 -0.00011 -0.00022 -0.00061 0.00103 0.00237 A5 -0.00681 -0.00015 -0.01220 -0.00040 -0.00048 A6 0.00013 0.00009 -0.00001 0.00025 0.00013 D1 -0.00057 0.00125 -0.00140 0.00069 0.00091 D2 0.00054 -0.00129 0.00142 -0.00096 -0.00109 D3 -0.00078 0.00206 -0.00118 0.00008 -0.00066 R6 A1 A2 A3 A4 R6 0.07091 A1 -0.00665 0.15681 A2 0.00116 -0.00080 0.10259 A3 -0.00039 -0.00089 -0.01157 0.02333 A4 0.00012 -0.00154 -0.01414 0.01348 0.01267 A5 0.00924 -0.00221 0.00407 -0.00100 -0.00045 A6 -0.00000 0.00002 -0.00067 -0.00087 0.00096 D1 0.00087 -0.00195 -0.01538 0.00369 0.00315 D2 -0.00087 0.00195 0.01569 -0.00351 -0.00350 D3 0.00097 -0.00078 -0.00315 -0.01260 -0.00765 A5 A6 D1 D2 D3 A5 0.00391 A6 0.00010 0.00230 D1 -0.00083 -0.00071 0.00417 D2 0.00082 0.00024 -0.00378 0.00400 D3 0.00080 -0.00053 0.00077 -0.00059 0.01067 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00052 0.00125 0.00276 0.00436 Eigenvalues --- 0.10212 0.15125 0.25593 0.53174 0.54592 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.80557149D-07 EMin= 2.53235480D-04 Quartic linear search produced a step of 0.04173. Iteration 1 RMS(Cart)= 0.00891410 RMS(Int)= 0.00007785 Iteration 2 RMS(Cart)= 0.00005979 RMS(Int)= 0.00003269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003269 Iteration 1 RMS(Cart)= 0.00001433 RMS(Int)= 0.00001091 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00001206 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00001288 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.76677 -0.00129 0.00000 0.00000 -0.00000 7.76677 R2 1.81969 -0.00001 0.00000 -0.00004 -0.00004 1.81965 R3 1.82571 -0.00095 -0.00113 -0.00018 -0.00120 1.82451 R4 1.82030 -0.00002 0.00000 -0.00005 -0.00005 1.82025 R5 1.82030 -0.00003 0.00000 -0.00005 -0.00005 1.82025 R6 5.94922 -0.00034 0.00123 -0.00254 -0.00120 5.94802 A1 1.82972 -0.00001 -0.00001 0.00034 0.00033 1.83005 A2 1.83774 -0.00001 -0.00001 -0.00008 -0.00009 1.83765 A3 2.05104 0.00001 -0.00004 0.00168 0.00163 2.05267 A4 2.05658 0.00000 0.00021 -0.00467 -0.00446 2.05213 A5 3.03352 -0.00002 -0.00072 0.01796 0.01726 3.05077 A6 3.13872 0.00000 -0.00012 0.00305 0.00293 3.14165 D1 2.01802 -0.00000 0.00001 -0.00339 -0.00339 2.01463 D2 -2.01230 -0.00000 0.00034 -0.01089 -0.01054 -2.02284 D3 2.32678 0.00001 0.00012 -0.00176 -0.00164 2.32515 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.020324 0.001800 NO RMS Displacement 0.008923 0.001200 NO Predicted change in Energy=-4.760800D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.097064 -0.161258 -0.761590 2 8 0 0.094429 0.152249 3.331959 3 1 0 0.958682 0.088757 3.752501 4 1 0 -0.336891 0.905129 3.750240 5 1 0 -0.604411 -0.973984 -0.857954 6 1 0 -0.016785 -0.031154 0.191719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.110000 0.000000 3 H 4.642642 0.963235 0.000000 4 H 4.642339 0.963237 1.531332 0.000000 5 H 0.962918 4.394559 4.982868 4.983782 0.000000 6 H 0.965490 3.147556 3.693925 3.693530 1.528413 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.7284494 3.2579031 3.2557055 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.1341958098 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= 78 RedAO= T EigKep= 2.33D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001449 0.003812 0.003841 Rot= 1.000000 -0.000371 -0.000200 -0.000519 Ang= -0.08 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.922312429 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0032 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 0.000067986 0.000108719 0.001599186 2 8 -0.000075609 -0.000123251 -0.001627814 3 1 0.000002995 -0.000003732 0.000000631 4 1 -0.000004800 -0.000000480 -0.000000845 5 1 -0.000000567 0.000000681 -0.000000470 6 1 0.000009996 0.000018064 0.000029312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627814 RMS 0.000539849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001082086 RMS 0.000341992 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.01D-07 DEPred=-4.76D-07 R= 8.42D-01 Trust test= 8.42D-01 RLast= 2.14D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08733 R2 -0.01526 0.55485 R3 0.12150 -0.00453 0.25625 R4 -0.00221 -0.00309 -0.00107 0.53819 R5 -0.00330 -0.00545 -0.00155 -0.00729 0.53959 R6 -0.05695 0.00044 -0.10150 -0.00235 -0.00209 A1 0.01613 0.02251 0.02292 0.00302 0.00307 A2 -0.00336 -0.00261 -0.00134 0.02407 0.02510 A3 -0.00037 -0.00152 -0.00118 0.00097 0.00160 A4 -0.00097 -0.00024 -0.00238 0.00093 0.00227 A5 -0.00783 -0.00012 -0.01410 -0.00051 -0.00051 A6 0.00025 0.00009 0.00026 0.00027 0.00015 D1 -0.00129 0.00123 -0.00288 0.00060 0.00083 D2 0.00114 -0.00128 0.00264 -0.00089 -0.00103 D3 -0.00069 0.00207 -0.00097 0.00009 -0.00063 R6 A1 A2 A3 A4 R6 0.07499 A1 -0.00709 0.15685 A2 0.00126 -0.00080 0.10258 A3 0.00018 -0.00094 -0.01158 0.02336 A4 0.00099 -0.00162 -0.01416 0.01351 0.01270 A5 0.01021 -0.00233 0.00412 -0.00083 -0.00018 A6 -0.00013 0.00003 -0.00067 -0.00087 0.00097 D1 0.00160 -0.00201 -0.01540 0.00372 0.00318 D2 -0.00147 0.00200 0.01570 -0.00354 -0.00353 D3 0.00087 -0.00078 -0.00313 -0.01258 -0.00760 A5 A6 D1 D2 D3 A5 0.00411 A6 0.00006 0.00229 D1 -0.00061 -0.00070 0.00420 D2 0.00064 0.00024 -0.00381 0.00404 D3 0.00075 -0.00054 0.00081 -0.00062 0.01064 ITU= 0 1 0 Eigenvalues --- 0.00025 0.00053 0.00122 0.00280 0.00437 Eigenvalues --- 0.10211 0.15159 0.27376 0.53179 0.54592 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.11449503D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.29615 0.70385 Iteration 1 RMS(Cart)= 0.00681178 RMS(Int)= 0.00004276 Iteration 2 RMS(Cart)= 0.00003779 RMS(Int)= 0.00001327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001327 Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.76677 -0.00108 0.00000 0.00000 0.00000 7.76678 R2 1.81965 -0.00000 0.00003 -0.00002 0.00001 1.81966 R3 1.82451 -0.00052 0.00085 -0.00080 0.00003 1.82454 R4 1.82025 0.00000 0.00004 -0.00003 0.00000 1.82025 R5 1.82025 0.00000 0.00003 -0.00003 -0.00000 1.82025 R6 5.94802 -0.00055 0.00084 0.00082 0.00164 5.94966 A1 1.83005 0.00000 -0.00023 0.00009 -0.00015 1.82990 A2 1.83765 0.00000 0.00006 -0.00002 0.00002 1.83767 A3 2.05267 -0.00000 -0.00115 0.00533 0.00416 2.05683 A4 2.05213 -0.00000 0.00314 0.00132 0.00444 2.05657 A5 3.05077 -0.00009 -0.01215 -0.00018 -0.01232 3.03845 A6 3.14165 -0.00000 -0.00206 0.00211 0.00005 3.14171 D1 2.01463 -0.00001 0.00239 -0.00605 -0.00368 2.01094 D2 -2.02284 0.00001 0.00742 0.00119 0.00863 -2.01421 D3 2.32515 -0.00000 0.00115 0.00870 0.00985 2.33500 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.013964 0.001800 NO RMS Displacement 0.006815 0.001200 NO Predicted change in Energy=-9.418910D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.097642 -0.163262 -0.764388 2 8 0 0.095763 0.154092 3.328776 3 1 0 0.957477 0.087109 3.753965 4 1 0 -0.338742 0.902474 3.751806 5 1 0 -0.606876 -0.975956 -0.850565 6 1 0 -0.012022 -0.024719 0.187281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.110001 0.000000 3 H 4.646662 0.963236 0.000000 4 H 4.646496 0.963236 1.531342 0.000000 5 H 0.962921 4.386069 4.977851 4.978173 0.000000 6 H 0.965504 3.148425 3.697792 3.697603 1.528342 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.9170151 3.2578624 3.2556292 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.1339297667 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= 78 RedAO= T EigKep= 2.34D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000260 -0.001782 -0.003961 Rot= 1.000000 0.000324 -0.000147 0.000072 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922312538 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0032 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 0.000077749 0.000126708 0.001614838 2 8 -0.000071735 -0.000118364 -0.001617961 3 1 0.000000677 -0.000004779 -0.000002910 4 1 -0.000004678 -0.000001586 -0.000003641 5 1 0.000000126 0.000000476 -0.000000760 6 1 -0.000002139 -0.000002455 0.000010435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001617961 RMS 0.000540933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001086196 RMS 0.000343113 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.09D-07 DEPred=-9.42D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.94D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08708 R2 -0.01530 0.55484 R3 0.12135 -0.00461 0.25655 R4 -0.00252 -0.00310 -0.00171 0.53819 R5 -0.00359 -0.00548 -0.00214 -0.00733 0.53951 R6 -0.05662 0.00048 -0.10115 -0.00203 -0.00179 A1 0.01632 0.02252 0.02335 0.00298 0.00307 A2 -0.00197 -0.00258 0.00129 0.02413 0.02521 A3 -0.00070 -0.00155 -0.00180 0.00092 0.00152 A4 -0.00112 -0.00029 -0.00265 0.00086 0.00217 A5 -0.00761 -0.00012 -0.01357 -0.00051 -0.00052 A6 0.00017 0.00010 0.00011 0.00028 0.00016 D1 -0.00109 0.00120 -0.00249 0.00056 0.00078 D2 0.00099 -0.00125 0.00234 -0.00086 -0.00099 D3 -0.00025 0.00211 -0.00015 0.00015 -0.00053 R6 A1 A2 A3 A4 R6 0.07459 A1 -0.00727 0.15690 A2 -0.00001 -0.00066 0.10266 A3 0.00047 -0.00094 -0.01167 0.02342 A4 0.00111 -0.00157 -0.01424 0.01356 0.01273 A5 0.01000 -0.00228 0.00440 -0.00092 -0.00025 A6 -0.00006 0.00001 -0.00066 -0.00086 0.00097 D1 0.00140 -0.00194 -0.01543 0.00374 0.00318 D2 -0.00133 0.00195 0.01570 -0.00355 -0.00353 D3 0.00046 -0.00078 -0.00323 -0.01255 -0.00756 A5 A6 D1 D2 D3 A5 0.00396 A6 0.00004 0.00229 D1 -0.00061 -0.00070 0.00419 D2 0.00065 0.00024 -0.00381 0.00403 D3 0.00084 -0.00054 0.00082 -0.00064 0.01053 ITU= 0 0 1 0 Eigenvalues --- 0.00025 0.00047 0.00121 0.00274 0.00436 Eigenvalues --- 0.10232 0.15145 0.27370 0.53173 0.54591 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.07832258D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80131 0.23818 -0.03949 Iteration 1 RMS(Cart)= 0.00197391 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.76678 -0.00109 -0.00000 0.00000 -0.00000 7.76677 R2 1.81966 -0.00000 -0.00000 0.00000 -0.00000 1.81965 R3 1.82454 -0.00053 -0.00005 0.00007 0.00001 1.82455 R4 1.82025 -0.00000 -0.00000 0.00000 -0.00000 1.82025 R5 1.82025 -0.00000 -0.00000 -0.00000 -0.00000 1.82025 R6 5.94966 -0.00054 -0.00037 -0.00017 -0.00055 5.94911 A1 1.82990 0.00000 0.00004 0.00001 0.00005 1.82995 A2 1.83767 0.00000 -0.00001 0.00006 0.00005 1.83772 A3 2.05683 -0.00000 -0.00076 0.00014 -0.00062 2.05621 A4 2.05657 -0.00000 -0.00106 0.00007 -0.00098 2.05559 A5 3.03845 -0.00007 0.00313 0.00070 0.00383 3.04228 A6 3.14171 -0.00000 0.00011 -0.00002 0.00009 3.14180 D1 2.01094 -0.00001 0.00060 0.00070 0.00130 2.01225 D2 -2.01421 0.00001 -0.00213 0.00086 -0.00127 -2.01548 D3 2.33500 -0.00000 -0.00202 0.00032 -0.00170 2.33329 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004436 0.001800 NO RMS Displacement 0.001974 0.001200 NO Predicted change in Energy=-1.040865D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.097389 -0.162760 -0.763667 2 8 0 0.095644 0.153767 3.329577 3 1 0 0.957855 0.087705 3.753900 4 1 0 -0.338408 0.903055 3.751462 5 1 0 -0.606441 -0.975235 -0.852912 6 1 0 -0.013302 -0.026795 0.188516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.110000 0.000000 3 H 4.645932 0.963235 0.000000 4 H 4.645476 0.963235 1.531372 0.000000 5 H 0.962920 4.388712 4.979918 4.979968 0.000000 6 H 0.965511 3.148132 3.697055 3.696606 1.528374 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.9273161 3.2578010 3.2555636 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.1337759535 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= 78 RedAO= T EigKep= 2.34D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000240 0.000480 0.001008 Rot= 1.000000 -0.000070 0.000029 -0.000017 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922312548 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0032 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 0.000075311 0.000123018 0.001619975 2 8 -0.000075873 -0.000124757 -0.001624108 3 1 -0.000000699 -0.000000439 -0.000000606 4 1 -0.000000188 -0.000000776 -0.000000727 5 1 0.000000024 0.000000218 -0.000000299 6 1 0.000001425 0.000002734 0.000005766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624108 RMS 0.000542843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001088435 RMS 0.000343834 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.08D-08 DEPred=-1.04D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.75D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08597 R2 -0.01523 0.55482 R3 0.11933 -0.00446 0.25296 R4 -0.00264 -0.00313 -0.00198 0.53816 R5 -0.00361 -0.00553 -0.00218 -0.00739 0.53940 R6 -0.05552 0.00041 -0.09918 -0.00188 -0.00176 A1 0.01613 0.02256 0.02298 0.00303 0.00315 A2 -0.00240 -0.00238 0.00027 0.02450 0.02567 A3 -0.00055 -0.00160 -0.00143 0.00079 0.00140 A4 -0.00087 -0.00035 -0.00206 0.00072 0.00204 A5 -0.00790 -0.00007 -0.01437 -0.00027 -0.00030 A6 0.00016 0.00010 0.00009 0.00027 0.00015 D1 -0.00086 0.00119 -0.00195 0.00049 0.00074 D2 0.00077 -0.00125 0.00181 -0.00079 -0.00094 D3 -0.00036 0.00218 -0.00041 0.00028 -0.00036 R6 A1 A2 A3 A4 R6 0.07351 A1 -0.00707 0.15681 A2 0.00069 -0.00104 0.10065 A3 0.00025 -0.00085 -0.01173 0.02355 A4 0.00078 -0.00147 -0.01429 0.01369 0.01285 A5 0.01047 -0.00241 0.00375 -0.00109 -0.00046 A6 -0.00006 0.00001 -0.00055 -0.00087 0.00097 D1 0.00113 -0.00191 -0.01570 0.00385 0.00330 D2 -0.00105 0.00191 0.01587 -0.00366 -0.00365 D3 0.00062 -0.00092 -0.00379 -0.01253 -0.00752 A5 A6 D1 D2 D3 A5 0.00413 A6 0.00010 0.00228 D1 -0.00093 -0.00069 0.00429 D2 0.00093 0.00024 -0.00392 0.00415 D3 0.00066 -0.00052 0.00078 -0.00061 0.01034 ITU= 0 0 0 1 0 Eigenvalues --- 0.00025 0.00047 0.00121 0.00259 0.00436 Eigenvalues --- 0.10131 0.15136 0.26946 0.53167 0.54591 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.96391448D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90833 0.19346 -0.09584 -0.00595 Iteration 1 RMS(Cart)= 0.00081788 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000128 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 7.76677 -0.00109 0.00000 0.00000 -0.00000 7.76677 R2 1.81965 -0.00000 0.00000 -0.00000 0.00000 1.81965 R3 1.82455 -0.00054 -0.00001 0.00001 0.00001 1.82456 R4 1.82025 -0.00000 0.00000 -0.00000 -0.00000 1.82025 R5 1.82025 -0.00000 -0.00000 -0.00000 -0.00000 1.82025 R6 5.94911 -0.00054 0.00021 -0.00002 0.00020 5.94930 A1 1.82995 0.00000 -0.00002 0.00000 -0.00001 1.82994 A2 1.83772 -0.00000 -0.00000 0.00002 0.00001 1.83773 A3 2.05621 0.00000 0.00049 0.00000 0.00049 2.05670 A4 2.05559 -0.00000 0.00052 -0.00001 0.00050 2.05609 A5 3.04228 -0.00008 -0.00150 0.00001 -0.00150 3.04078 A6 3.14180 -0.00000 0.00001 -0.00007 -0.00006 3.14174 D1 2.01225 -0.00000 -0.00051 -0.00001 -0.00053 2.01172 D2 -2.01548 0.00000 0.00093 -0.00000 0.00093 -2.01455 D3 2.33329 -0.00000 0.00115 0.00001 0.00116 2.33445 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001701 0.001800 YES RMS Displacement 0.000818 0.001200 YES Predicted change in Energy=-2.708944D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.11 -DE/DX = -0.0011 ! ! R2 R(1,5) 0.9629 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9655 -DE/DX = -0.0005 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.1481 -DE/DX = -0.0005 ! ! A1 A(5,1,6) 104.8485 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2937 -DE/DX = 0.0 ! ! A3 A(3,2,6) 117.812 -DE/DX = 0.0 ! ! A4 A(4,2,6) 117.7766 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 174.3098 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0116 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 115.2932 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -115.4785 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 133.6878 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01114067 RMS(Int)= 0.00843288 Iteration 2 RMS(Cart)= 0.00001784 RMS(Int)= 0.00843287 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00843287 Iteration 1 RMS(Cart)= 0.00369461 RMS(Int)= 0.00279921 Iteration 2 RMS(Cart)= 0.00122596 RMS(Int)= 0.00309406 Iteration 3 RMS(Cart)= 0.00040690 RMS(Int)= 0.00330426 Iteration 4 RMS(Cart)= 0.00013506 RMS(Int)= 0.00338367 Iteration 5 RMS(Cart)= 0.00004483 RMS(Int)= 0.00341099 Iteration 6 RMS(Cart)= 0.00001488 RMS(Int)= 0.00342016 Iteration 7 RMS(Cart)= 0.00000494 RMS(Int)= 0.00342321 Iteration 8 RMS(Cart)= 0.00000164 RMS(Int)= 0.00342423 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00342457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.099321 -0.166003 -0.780704 2 8 0 0.097343 0.156513 3.342026 3 1 0 0.959612 0.090463 3.766229 4 1 0 -0.336773 0.905789 3.763865 5 1 0 -0.608452 -0.978332 -0.870836 6 1 0 -0.014452 -0.028693 0.186296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.140000 0.000000 3 H 4.675651 0.963233 0.000000 4 H 4.675279 0.963234 1.531462 0.000000 5 H 0.962920 4.419754 5.010340 5.010406 0.000000 6 H 0.980380 3.163136 3.711997 3.711624 1.540187 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.0458017 3.2120807 3.2098759 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.9776963397 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= 78 RedAO= T EigKep= 2.40D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001094 -0.001903 -0.003039 Rot= 1.000000 0.000304 -0.000182 0.000012 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922018817 A.U. after 8 cycles NFock= 8 Conv=0.35D-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 0.001622485 0.002618052 0.015046699 2 8 -0.000079530 -0.000130517 -0.001627711 3 1 -0.000009100 0.000010487 0.000009612 4 1 0.000013337 -0.000003585 0.000009477 5 1 -0.000097676 -0.000154952 0.000419079 6 1 -0.001449517 -0.002339485 -0.013857155 ------------------------------------------------------------------- Cartesian Forces: Max 0.015046699 RMS 0.004934951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009993245 RMS 0.003173385 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 0.08597 R2 -0.01523 0.55482 R3 0.11933 -0.00446 0.25296 R4 -0.00264 -0.00313 -0.00198 0.53816 R5 -0.00361 -0.00553 -0.00218 -0.00739 0.53940 R6 -0.05552 0.00041 -0.09918 -0.00188 -0.00176 A1 0.01613 0.02256 0.02298 0.00303 0.00315 A2 -0.00240 -0.00238 0.00027 0.02450 0.02567 A3 -0.00055 -0.00160 -0.00143 0.00079 0.00140 A4 -0.00087 -0.00035 -0.00206 0.00072 0.00204 A5 -0.00790 -0.00007 -0.01437 -0.00027 -0.00030 A6 0.00016 0.00010 0.00009 0.00027 0.00015 D1 -0.00086 0.00119 -0.00195 0.00049 0.00074 D2 0.00077 -0.00125 0.00181 -0.00079 -0.00094 D3 -0.00036 0.00218 -0.00041 0.00028 -0.00036 R6 A1 A2 A3 A4 R6 0.07351 A1 -0.00707 0.15681 A2 0.00069 -0.00104 0.10065 A3 0.00025 -0.00085 -0.01173 0.02355 A4 0.00078 -0.00147 -0.01429 0.01369 0.01285 A5 0.01047 -0.00241 0.00375 -0.00109 -0.00046 A6 -0.00006 0.00001 -0.00055 -0.00087 0.00097 D1 0.00113 -0.00191 -0.01570 0.00385 0.00330 D2 -0.00105 0.00191 0.01587 -0.00366 -0.00365 D3 0.00062 -0.00092 -0.00379 -0.01253 -0.00752 A5 A6 D1 D2 D3 A5 0.00413 A6 0.00010 0.00228 D1 -0.00093 -0.00069 0.00429 D2 0.00093 0.00024 -0.00392 0.00415 D3 0.00066 -0.00052 0.00078 -0.00061 0.01034 ITU= 0 Eigenvalues --- 0.00025 0.00047 0.00121 0.00259 0.00436 Eigenvalues --- 0.10131 0.15136 0.26943 0.53166 0.54591 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.80843473D-04 EMin= 2.48076822D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01262678 RMS(Int)= 0.00011492 Iteration 2 RMS(Cart)= 0.00011691 RMS(Int)= 0.00003021 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003021 Iteration 1 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000987 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00001091 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00001165 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00001193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.82347 -0.00575 0.00000 0.00000 0.00000 7.82347 R2 1.81966 0.00014 0.00000 0.00003 0.00003 1.81968 R3 1.85265 -0.00999 0.00000 -0.02697 -0.02687 1.82578 R4 1.82025 -0.00000 0.00000 -0.00004 -0.00004 1.82021 R5 1.82025 -0.00000 0.00000 -0.00005 -0.00005 1.82020 R6 5.97746 0.00414 0.00000 0.02933 0.02943 6.00689 A1 1.82994 -0.00079 0.00000 -0.00009 -0.00009 1.82985 A2 1.83788 0.00003 0.00000 0.00045 0.00044 1.83832 A3 2.05668 0.00000 0.00000 0.00686 0.00684 2.06352 A4 2.05616 0.00004 0.00000 0.00076 0.00075 2.05691 A5 3.04463 0.00056 0.00000 -0.01774 -0.01772 3.02690 A6 3.14174 -0.00000 0.00000 0.00314 0.00313 3.14487 D1 2.01192 0.00007 0.00000 -0.01148 -0.01148 2.00044 D2 -2.01475 -0.00007 0.00000 0.00149 0.00150 -2.01326 D3 2.33463 0.00006 0.00000 0.01096 0.01097 2.34559 Item Value Threshold Converged? Maximum Force 0.007142 0.000450 NO RMS Force 0.002693 0.000300 NO Maximum Displacement 0.033084 0.001800 NO RMS Displacement 0.012603 0.001200 NO Predicted change in Energy=-1.907433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.102408 -0.166508 -0.781705 2 8 0 0.099159 0.157703 3.340655 3 1 0 0.957574 0.086952 3.771811 4 1 0 -0.338062 0.903849 3.764769 5 1 0 -0.608750 -0.982058 -0.857443 6 1 0 -0.009555 -0.020200 0.168788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.140000 0.000000 3 H 4.682127 0.963212 0.000000 4 H 4.676710 0.963208 1.531680 0.000000 5 H 0.962934 4.407292 5.002614 4.999476 0.000000 6 H 0.966160 3.178712 3.732103 3.727312 1.528842 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.9831118 3.2117518 3.2095258 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.0375529674 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= 78 RedAO= T EigKep= 2.36D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.003237 -0.000075 -0.001570 Rot= 1.000000 0.000102 -0.000463 -0.000473 Ang= 0.08 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.922221118 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0032 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 0.000168717 0.000262078 0.002261008 2 8 -0.000097458 -0.000164438 -0.001632651 3 1 -0.000016021 0.000039923 0.000029958 4 1 0.000039610 0.000006632 0.000037540 5 1 -0.000002739 -0.000001966 0.000018621 6 1 -0.000092108 -0.000142229 -0.000714476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002261008 RMS 0.000685432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001291326 RMS 0.000430281 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= -2.02D-04 DEPred=-1.91D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 4.7036D-01 1.4117D-01 Trust test= 1.06D+00 RLast= 4.71D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08285 R2 -0.01520 0.55482 R3 0.11313 -0.00442 0.24064 R4 -0.00270 -0.00313 -0.00210 0.53816 R5 -0.00358 -0.00553 -0.00211 -0.00739 0.53940 R6 -0.05260 0.00040 -0.09339 -0.00183 -0.00180 A1 0.01570 0.02256 0.02212 0.00302 0.00316 A2 -0.00282 -0.00237 -0.00058 0.02450 0.02567 A3 0.00025 -0.00163 0.00019 0.00079 0.00141 A4 -0.00013 -0.00037 -0.00058 0.00072 0.00204 A5 -0.00721 -0.00008 -0.01300 -0.00027 -0.00031 A6 0.00012 0.00010 0.00000 0.00027 0.00015 D1 -0.00058 0.00118 -0.00138 0.00049 0.00074 D2 0.00055 -0.00124 0.00138 -0.00079 -0.00094 D3 -0.00077 0.00219 -0.00123 0.00028 -0.00036 R6 A1 A2 A3 A4 R6 0.07079 A1 -0.00667 0.15675 A2 0.00111 -0.00112 0.10067 A3 -0.00054 -0.00072 -0.01175 0.02355 A4 0.00006 -0.00134 -0.01430 0.01368 0.01284 A5 0.00981 -0.00231 0.00380 -0.00119 -0.00056 A6 -0.00002 0.00001 -0.00054 -0.00087 0.00097 D1 0.00085 -0.00186 -0.01569 0.00383 0.00329 D2 -0.00084 0.00188 0.01587 -0.00364 -0.00364 D3 0.00103 -0.00099 -0.00377 -0.01253 -0.00753 A5 A6 D1 D2 D3 A5 0.00400 A6 0.00010 0.00228 D1 -0.00097 -0.00069 0.00428 D2 0.00097 0.00023 -0.00391 0.00415 D3 0.00071 -0.00052 0.00078 -0.00061 0.01035 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00047 0.00121 0.00259 0.00437 Eigenvalues --- 0.10137 0.15114 0.25639 0.53167 0.54591 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.83783159D-07 EMin= 2.48075752D-04 Quartic linear search produced a step of 0.05116. Iteration 1 RMS(Cart)= 0.01107382 RMS(Int)= 0.00012455 Iteration 2 RMS(Cart)= 0.00009733 RMS(Int)= 0.00004941 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004941 Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00001477 Iteration 2 RMS(Cart)= 0.00000646 RMS(Int)= 0.00001632 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00001743 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.82347 -0.00129 0.00000 0.00000 -0.00000 7.82346 R2 1.81968 0.00000 0.00000 -0.00003 -0.00002 1.81966 R3 1.82578 -0.00101 -0.00137 -0.00021 -0.00144 1.82434 R4 1.82021 -0.00000 -0.00000 0.00003 0.00003 1.82023 R5 1.82020 0.00000 -0.00000 0.00003 0.00003 1.82023 R6 6.00689 -0.00028 0.00151 -0.00317 -0.00152 6.00538 A1 1.82985 -0.00003 -0.00000 0.00029 0.00029 1.83014 A2 1.83832 -0.00006 0.00002 -0.00064 -0.00067 1.83765 A3 2.06352 0.00002 0.00035 -0.00869 -0.00836 2.05516 A4 2.05691 0.00003 0.00004 -0.00094 -0.00093 2.05598 A5 3.02690 -0.00002 -0.00091 0.02099 0.02011 3.04702 A6 3.14487 -0.00000 0.00016 -0.00379 -0.00362 3.14125 D1 2.00044 0.00002 -0.00059 0.01854 0.01791 2.01835 D2 -2.01326 -0.00002 0.00008 0.00168 0.00180 -2.01146 D3 2.34559 0.00000 0.00056 -0.01407 -0.01353 2.33206 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.023332 0.001800 NO RMS Displacement 0.011089 0.001200 NO Predicted change in Energy=-5.682093D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.097675 -0.165836 -0.777689 2 8 0 0.097189 0.156065 3.345174 3 1 0 0.960322 0.092197 3.767935 4 1 0 -0.337136 0.905541 3.766419 5 1 0 -0.609474 -0.976265 -0.869790 6 1 0 -0.015269 -0.031965 0.174826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.139999 0.000000 3 H 4.674253 0.963226 0.000000 4 H 4.674838 0.963224 1.531315 0.000000 5 H 0.962921 4.421251 5.011423 5.010968 0.000000 6 H 0.965400 3.177910 3.725269 3.725863 1.528399 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.9955065 3.2114187 3.2092310 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.0401852525 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= 78 RedAO= T EigKep= 2.35D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.005130 0.000069 0.005652 Rot= 1.000000 -0.000138 0.000638 0.000662 Ang= -0.11 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.922221577 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0032 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 0.000062911 0.000108917 0.001537011 2 8 -0.000076106 -0.000127102 -0.001577025 3 1 0.000003319 -0.000002304 0.000004332 4 1 -0.000003352 0.000004315 0.000004836 5 1 0.000000644 -0.000001418 0.000001311 6 1 0.000012585 0.000017592 0.000029536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577025 RMS 0.000521142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001042171 RMS 0.000329389 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.59D-07 DEPred=-5.68D-07 R= 8.09D-01 Trust test= 8.09D-01 RLast= 3.16D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08712 R2 -0.01520 0.55482 R3 0.12095 -0.00440 0.25475 R4 -0.00225 -0.00313 -0.00121 0.53819 R5 -0.00292 -0.00553 -0.00077 -0.00737 0.53941 R6 -0.05685 0.00039 -0.10115 -0.00227 -0.00246 A1 0.01581 0.02256 0.02223 0.00306 0.00325 A2 -0.00520 -0.00235 -0.00577 0.02452 0.02583 A3 -0.00147 -0.00162 -0.00331 0.00073 0.00136 A4 -0.00155 -0.00036 -0.00340 0.00064 0.00196 A5 -0.00818 -0.00008 -0.01473 -0.00038 -0.00049 A6 0.00004 0.00010 -0.00018 0.00028 0.00016 D1 -0.00195 0.00119 -0.00414 0.00043 0.00068 D2 0.00203 -0.00125 0.00437 -0.00072 -0.00089 D3 -0.00092 0.00219 -0.00153 0.00027 -0.00037 R6 A1 A2 A3 A4 R6 0.07501 A1 -0.00678 0.15670 A2 0.00353 -0.00156 0.09913 A3 0.00119 -0.00092 -0.01197 0.02375 A4 0.00148 -0.00149 -0.01428 0.01393 0.01310 A5 0.01077 -0.00231 0.00453 -0.00073 -0.00020 A6 0.00007 -0.00001 -0.00062 -0.00088 0.00097 D1 0.00224 -0.00201 -0.01573 0.00405 0.00352 D2 -0.00233 0.00205 0.01600 -0.00384 -0.00387 D3 0.00118 -0.00100 -0.00376 -0.01250 -0.00750 A5 A6 D1 D2 D3 A5 0.00421 A6 0.00013 0.00228 D1 -0.00061 -0.00070 0.00449 D2 0.00057 0.00025 -0.00411 0.00434 D3 0.00075 -0.00052 0.00081 -0.00064 0.01035 ITU= 0 1 0 Eigenvalues --- 0.00025 0.00047 0.00120 0.00268 0.00435 Eigenvalues --- 0.10077 0.15165 0.27283 0.53172 0.54590 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.19493391D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.15639 0.84361 Iteration 1 RMS(Cart)= 0.00919152 RMS(Int)= 0.00007873 Iteration 2 RMS(Cart)= 0.00007073 RMS(Int)= 0.00001565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001565 Iteration 1 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.82346 -0.00104 0.00000 0.00000 0.00000 7.82347 R2 1.81966 0.00000 0.00002 -0.00001 0.00001 1.81967 R3 1.82434 -0.00050 0.00121 -0.00115 0.00003 1.82437 R4 1.82023 0.00001 -0.00002 0.00002 0.00000 1.82023 R5 1.82023 0.00001 -0.00003 0.00003 0.00001 1.82023 R6 6.00538 -0.00053 0.00128 0.00103 0.00228 6.00766 A1 1.83014 -0.00000 -0.00024 0.00004 -0.00020 1.82994 A2 1.83765 -0.00000 0.00056 -0.00055 -0.00002 1.83763 A3 2.05516 0.00000 0.00705 0.00021 0.00724 2.06240 A4 2.05598 0.00000 0.00079 0.00468 0.00544 2.06142 A5 3.04702 -0.00010 -0.01697 0.00092 -0.01605 3.03097 A6 3.14125 0.00000 0.00306 -0.00237 0.00069 3.14193 D1 2.01835 -0.00001 -0.01511 0.00115 -0.01397 2.00438 D2 -2.01146 0.00001 -0.00152 0.00549 0.00399 -2.00747 D3 2.33206 -0.00000 0.01141 0.00388 0.01530 2.34736 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.018223 0.001800 NO RMS Displacement 0.009196 0.001200 NO Predicted change in Energy=-1.628102D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.100333 -0.167397 -0.781512 2 8 0 0.099035 0.159032 3.340781 3 1 0 0.957987 0.088051 3.770860 4 1 0 -0.338260 0.903305 3.768141 5 1 0 -0.609887 -0.980660 -0.860147 6 1 0 -0.010583 -0.022594 0.168752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.140000 0.000000 3 H 4.680746 0.963226 0.000000 4 H 4.679995 0.963227 1.531307 0.000000 5 H 0.962926 4.410132 5.004658 5.004413 0.000000 6 H 0.965415 3.179114 3.731695 3.730986 1.528296 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.3347856 3.2112742 3.2090208 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.0396004464 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= 78 RedAO= T EigKep= 2.36D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002601 -0.000886 -0.005439 Rot= 1.000000 0.000351 -0.000398 -0.000218 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922221762 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0032 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 0.000077582 0.000126635 0.001553931 2 8 -0.000071907 -0.000117511 -0.001557806 3 1 0.000002698 -0.000004950 -0.000002667 4 1 -0.000005525 0.000000206 -0.000002534 5 1 -0.000000321 -0.000000443 -0.000000571 6 1 -0.000002527 -0.000003937 0.000009648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001557806 RMS 0.000520827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001045718 RMS 0.000330273 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.85D-07 DEPred=-1.63D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.81D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08631 R2 -0.01507 0.55482 R3 0.11972 -0.00417 0.25300 R4 -0.00222 -0.00313 -0.00117 0.53818 R5 -0.00298 -0.00553 -0.00089 -0.00739 0.53936 R6 -0.05598 0.00027 -0.09978 -0.00230 -0.00240 A1 0.01594 0.02257 0.02255 0.00307 0.00323 A2 -0.00393 -0.00236 -0.00344 0.02460 0.02600 A3 -0.00219 -0.00166 -0.00467 0.00072 0.00145 A4 -0.00196 -0.00040 -0.00413 0.00061 0.00199 A5 -0.00798 -0.00006 -0.01426 -0.00035 -0.00045 A6 0.00005 0.00010 -0.00016 0.00028 0.00017 D1 -0.00195 0.00116 -0.00410 0.00041 0.00070 D2 0.00205 -0.00121 0.00438 -0.00071 -0.00092 D3 -0.00041 0.00218 -0.00055 0.00025 -0.00042 R6 A1 A2 A3 A4 R6 0.07409 A1 -0.00689 0.15678 A2 0.00235 -0.00137 0.09826 A3 0.00183 -0.00105 -0.01265 0.02411 A4 0.00183 -0.00155 -0.01466 0.01435 0.01350 A5 0.01056 -0.00228 0.00465 -0.00089 -0.00032 A6 0.00005 -0.00001 -0.00068 -0.00088 0.00097 D1 0.00221 -0.00200 -0.01601 0.00426 0.00374 D2 -0.00232 0.00204 0.01636 -0.00407 -0.00411 D3 0.00070 -0.00090 -0.00363 -0.01247 -0.00752 A5 A6 D1 D2 D3 A5 0.00408 A6 0.00013 0.00228 D1 -0.00068 -0.00070 0.00461 D2 0.00064 0.00025 -0.00424 0.00447 D3 0.00081 -0.00052 0.00081 -0.00063 0.01030 ITU= 0 0 1 0 Eigenvalues --- 0.00024 0.00045 0.00118 0.00260 0.00435 Eigenvalues --- 0.10152 0.15153 0.27056 0.53170 0.54589 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.00360212D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.72460 0.24894 0.02646 Iteration 1 RMS(Cart)= 0.00279922 RMS(Int)= 0.00000945 Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000687 Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.82347 -0.00105 -0.00000 0.00000 0.00000 7.82347 R2 1.81967 0.00000 -0.00000 0.00000 -0.00000 1.81966 R3 1.82437 -0.00051 0.00003 -0.00001 0.00001 1.82438 R4 1.82023 0.00000 -0.00000 0.00000 0.00000 1.82023 R5 1.82023 0.00000 -0.00000 0.00000 0.00000 1.82024 R6 6.00766 -0.00052 -0.00059 -0.00021 -0.00081 6.00685 A1 1.82994 0.00000 0.00005 0.00001 0.00006 1.83000 A2 1.83763 0.00000 0.00002 0.00002 0.00006 1.83769 A3 2.06240 -0.00000 -0.00177 0.00024 -0.00152 2.06088 A4 2.06142 -0.00000 -0.00147 0.00024 -0.00123 2.06020 A5 3.03097 -0.00007 0.00389 0.00142 0.00530 3.03627 A6 3.14193 -0.00000 -0.00009 -0.00012 -0.00022 3.14172 D1 2.00438 -0.00001 0.00337 -0.00101 0.00237 2.00675 D2 -2.00747 0.00001 -0.00115 -0.00074 -0.00190 -2.00937 D3 2.34736 -0.00000 -0.00385 0.00060 -0.00326 2.34410 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006146 0.001800 NO RMS Displacement 0.002799 0.001200 NO Predicted change in Energy=-1.372860D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.099790 -0.166766 -0.780453 2 8 0 0.098639 0.158493 3.341978 3 1 0 0.958568 0.088939 3.770336 4 1 0 -0.337749 0.904149 3.767852 5 1 0 -0.609318 -0.979616 -0.863399 6 1 0 -0.012391 -0.025462 0.170561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.140000 0.000000 3 H 4.679229 0.963227 0.000000 4 H 4.678735 0.963227 1.531343 0.000000 5 H 0.962925 4.413807 5.007152 5.007076 0.000000 6 H 0.965419 3.178687 3.730178 3.729683 1.528334 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.3154018 3.2112233 3.2089720 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.0394802981 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= 78 RedAO= T EigKep= 2.36D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000514 0.000549 0.001494 Rot= 1.000000 -0.000095 0.000081 0.000025 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922221776 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0032 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 0.000073167 0.000120292 0.001556730 2 8 -0.000075669 -0.000123655 -0.001564479 3 1 -0.000000311 0.000000082 0.000000040 4 1 0.000000321 -0.000000241 0.000000050 5 1 0.000000003 -0.000000094 -0.000000338 6 1 0.000002488 0.000003617 0.000007997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564479 RMS 0.000522384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001047226 RMS 0.000330774 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.40D-08 DEPred=-1.37D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.24D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08534 R2 -0.01509 0.55483 R3 0.11808 -0.00423 0.25034 R4 -0.00245 -0.00313 -0.00166 0.53816 R5 -0.00328 -0.00554 -0.00150 -0.00742 0.53932 R6 -0.05509 0.00031 -0.09835 -0.00199 -0.00202 A1 0.01595 0.02256 0.02263 0.00302 0.00317 A2 -0.00383 -0.00237 -0.00338 0.02460 0.02606 A3 -0.00178 -0.00171 -0.00378 0.00069 0.00148 A4 -0.00160 -0.00047 -0.00336 0.00053 0.00194 A5 -0.00824 -0.00007 -0.01492 -0.00033 -0.00042 A6 0.00007 0.00010 -0.00012 0.00028 0.00017 D1 -0.00156 0.00111 -0.00326 0.00036 0.00066 D2 0.00165 -0.00117 0.00353 -0.00065 -0.00088 D3 -0.00040 0.00217 -0.00051 0.00021 -0.00048 R6 A1 A2 A3 A4 R6 0.07329 A1 -0.00692 0.15682 A2 0.00247 -0.00138 0.09729 A3 0.00133 -0.00095 -0.01322 0.02442 A4 0.00143 -0.00146 -0.01508 0.01471 0.01383 A5 0.01105 -0.00238 0.00451 -0.00105 -0.00054 A6 0.00003 -0.00001 -0.00072 -0.00089 0.00097 D1 0.00177 -0.00192 -0.01631 0.00447 0.00394 D2 -0.00188 0.00196 0.01672 -0.00428 -0.00432 D3 0.00073 -0.00091 -0.00359 -0.01246 -0.00758 A5 A6 D1 D2 D3 A5 0.00423 A6 0.00012 0.00227 D1 -0.00089 -0.00070 0.00474 D2 0.00086 0.00025 -0.00437 0.00460 D3 0.00073 -0.00052 0.00078 -0.00060 0.01024 ITU= 0 0 0 1 0 Eigenvalues --- 0.00024 0.00046 0.00117 0.00252 0.00432 Eigenvalues --- 0.10200 0.15143 0.26755 0.53165 0.54589 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.02668355D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.68075 0.37186 -0.03948 -0.01313 Iteration 1 RMS(Cart)= 0.00122659 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 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 7.82347 -0.00105 0.00000 0.00000 -0.00000 7.82347 R2 1.81966 0.00000 0.00000 0.00000 0.00000 1.81967 R3 1.82438 -0.00051 -0.00002 0.00003 0.00001 1.82439 R4 1.82023 -0.00000 -0.00000 -0.00000 -0.00000 1.82023 R5 1.82024 -0.00000 0.00000 -0.00000 -0.00000 1.82023 R6 6.00685 -0.00052 0.00036 -0.00004 0.00032 6.00717 A1 1.83000 0.00000 -0.00003 0.00000 -0.00002 1.82998 A2 1.83769 -0.00000 -0.00003 0.00003 0.00000 1.83770 A3 2.06088 0.00000 0.00076 -0.00002 0.00074 2.06162 A4 2.06020 -0.00000 0.00067 0.00000 0.00067 2.06086 A5 3.03627 -0.00008 -0.00227 0.00001 -0.00227 3.03401 A6 3.14172 0.00000 0.00006 0.00003 0.00009 3.14181 D1 2.00675 -0.00000 -0.00126 -0.00001 -0.00126 2.00549 D2 -2.00937 0.00000 0.00084 0.00003 0.00087 -2.00851 D3 2.34410 -0.00000 0.00167 0.00001 0.00167 2.34578 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002605 0.001800 NO RMS Displacement 0.001227 0.001200 NO Predicted change in Energy=-3.701741D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.100043 -0.167039 -0.780938 2 8 0 0.098839 0.158806 3.341424 3 1 0 0.958302 0.088503 3.770594 4 1 0 -0.337972 0.903783 3.768053 5 1 0 -0.609536 -0.980100 -0.862020 6 1 0 -0.011632 -0.024216 0.169763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.140000 0.000000 3 H 4.679939 0.963226 0.000000 4 H 4.679379 0.963227 1.531344 0.000000 5 H 0.962925 4.412239 5.006110 5.006030 0.000000 6 H 0.965426 3.178858 3.730879 3.730331 1.528326 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.3384016 3.2112307 3.2089745 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.0394518068 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= 78 RedAO= T EigKep= 2.36D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000235 -0.000218 -0.000688 Rot= 1.000000 0.000047 -0.000039 -0.000011 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922221779 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0032 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 0.000075971 0.000124303 0.001563733 2 8 -0.000075126 -0.000123049 -0.001563473 3 1 -0.000000063 -0.000000155 -0.000000162 4 1 -0.000000103 -0.000000076 -0.000000148 5 1 -0.000000026 0.000000005 -0.000000007 6 1 -0.000000652 -0.000001026 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563733 RMS 0.000523435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001049518 RMS 0.000331475 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.73D-09 DEPred=-3.70D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.37D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08504 R2 -0.01514 0.55483 R3 0.11716 -0.00437 0.24782 R4 -0.00236 -0.00313 -0.00152 0.53818 R5 -0.00316 -0.00554 -0.00130 -0.00740 0.53933 R6 -0.05428 0.00040 -0.09635 -0.00199 -0.00204 A1 0.01574 0.02254 0.02216 0.00302 0.00318 A2 -0.00446 -0.00243 -0.00504 0.02459 0.02612 A3 -0.00198 -0.00178 -0.00414 0.00058 0.00142 A4 -0.00209 -0.00055 -0.00431 0.00038 0.00182 A5 -0.00806 -0.00006 -0.01446 -0.00036 -0.00046 A6 0.00006 0.00009 -0.00017 0.00028 0.00017 D1 -0.00200 0.00106 -0.00410 0.00023 0.00055 D2 0.00209 -0.00111 0.00438 -0.00052 -0.00078 D3 -0.00064 0.00216 -0.00104 0.00017 -0.00053 R6 A1 A2 A3 A4 R6 0.07190 A1 -0.00664 0.15676 A2 0.00356 -0.00158 0.09582 A3 0.00143 -0.00092 -0.01382 0.02484 A4 0.00186 -0.00149 -0.01567 0.01520 0.01429 A5 0.01080 -0.00232 0.00488 -0.00104 -0.00047 A6 0.00006 -0.00001 -0.00079 -0.00090 0.00096 D1 0.00212 -0.00195 -0.01668 0.00482 0.00430 D2 -0.00226 0.00199 0.01719 -0.00463 -0.00467 D3 0.00104 -0.00096 -0.00367 -0.01244 -0.00763 A5 A6 D1 D2 D3 A5 0.00418 A6 0.00013 0.00227 D1 -0.00082 -0.00071 0.00505 D2 0.00079 0.00027 -0.00467 0.00489 D3 0.00079 -0.00052 0.00077 -0.00059 0.01018 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00024 0.00045 0.00115 0.00253 0.00430 Eigenvalues --- 0.10253 0.15143 0.26360 0.53171 0.54589 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.70214540D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.59778 0.40222 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051836 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 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 7.82347 -0.00105 0.00000 0.00000 -0.00000 7.82347 R2 1.81967 -0.00000 -0.00000 0.00000 -0.00000 1.81966 R3 1.82439 -0.00052 -0.00001 0.00001 0.00000 1.82439 R4 1.82023 -0.00000 0.00000 -0.00000 0.00000 1.82023 R5 1.82023 -0.00000 0.00000 -0.00000 0.00000 1.82023 R6 6.00717 -0.00052 -0.00013 -0.00002 -0.00015 6.00702 A1 1.82998 0.00000 0.00001 0.00000 0.00001 1.82999 A2 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83770 A3 2.06162 0.00000 -0.00030 0.00001 -0.00029 2.06133 A4 2.06086 -0.00000 -0.00027 0.00003 -0.00023 2.06063 A5 3.03401 -0.00008 0.00091 0.00006 0.00098 3.03498 A6 3.14181 0.00000 -0.00004 -0.00001 -0.00004 3.14176 D1 2.00549 -0.00000 0.00051 -0.00005 0.00046 2.00595 D2 -2.00851 0.00000 -0.00035 -0.00001 -0.00036 -2.00887 D3 2.34578 -0.00000 -0.00067 0.00004 -0.00063 2.34515 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001131 0.001800 YES RMS Displacement 0.000518 0.001200 YES Predicted change in Energy=-5.326072D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.14 -DE/DX = -0.001 ! ! R2 R(1,5) 0.9629 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9654 -DE/DX = -0.0005 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.1789 -DE/DX = -0.0005 ! ! A1 A(5,1,6) 104.85 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2922 -DE/DX = 0.0 ! ! A3 A(3,2,6) 118.122 -DE/DX = 0.0 ! ! A4 A(4,2,6) 118.0786 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 173.8358 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0123 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 114.9059 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -115.0789 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 134.403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01118252 RMS(Int)= 0.00843070 Iteration 2 RMS(Cart)= 0.00001900 RMS(Int)= 0.00843070 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00843070 Iteration 1 RMS(Cart)= 0.00370608 RMS(Int)= 0.00279690 Iteration 2 RMS(Cart)= 0.00122910 RMS(Int)= 0.00309143 Iteration 3 RMS(Cart)= 0.00040772 RMS(Int)= 0.00330129 Iteration 4 RMS(Cart)= 0.00013526 RMS(Int)= 0.00338052 Iteration 5 RMS(Cart)= 0.00004488 RMS(Int)= 0.00340776 Iteration 6 RMS(Cart)= 0.00001489 RMS(Int)= 0.00341690 Iteration 7 RMS(Cart)= 0.00000494 RMS(Int)= 0.00341995 Iteration 8 RMS(Cart)= 0.00000164 RMS(Int)= 0.00342096 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00342129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.101786 -0.169920 -0.797412 2 8 0 0.100316 0.161244 3.354501 3 1 0 0.960332 0.091675 3.782681 4 1 0 -0.336024 0.906994 3.780258 5 1 0 -0.611177 -0.982728 -0.881610 6 1 0 -0.013704 -0.027528 0.168456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.170000 0.000000 3 H 4.708904 0.963226 0.000000 4 H 4.708468 0.963227 1.531434 0.000000 5 H 0.962925 4.445170 5.037817 5.037834 0.000000 6 H 0.980273 3.193668 3.745074 3.744641 1.540137 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.4405004 3.1664617 3.1642422 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.8846598497 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= 78 RedAO= T EigKep= 2.42D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000923 -0.001549 -0.002250 Rot= 1.000000 0.000243 -0.000145 0.000009 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921931869 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 0.001664240 0.002683979 0.014959163 2 8 -0.000078783 -0.000129059 -0.001567157 3 1 -0.000009466 0.000011126 0.000009966 4 1 0.000014097 -0.000003637 0.000009851 5 1 -0.000096183 -0.000152626 0.000419965 6 1 -0.001493905 -0.002409782 -0.013831787 ------------------------------------------------------------------- Cartesian Forces: Max 0.014959163 RMS 0.004920453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009972283 RMS 0.003164898 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 0.08504 R2 -0.01514 0.55483 R3 0.11716 -0.00437 0.24782 R4 -0.00236 -0.00313 -0.00152 0.53818 R5 -0.00316 -0.00554 -0.00130 -0.00740 0.53933 R6 -0.05428 0.00040 -0.09635 -0.00199 -0.00204 A1 0.01574 0.02254 0.02216 0.00302 0.00318 A2 -0.00446 -0.00243 -0.00504 0.02459 0.02612 A3 -0.00198 -0.00178 -0.00414 0.00058 0.00142 A4 -0.00209 -0.00055 -0.00431 0.00038 0.00182 A5 -0.00806 -0.00006 -0.01446 -0.00036 -0.00046 A6 0.00006 0.00009 -0.00017 0.00028 0.00017 D1 -0.00200 0.00106 -0.00410 0.00023 0.00055 D2 0.00209 -0.00111 0.00438 -0.00052 -0.00078 D3 -0.00064 0.00216 -0.00104 0.00017 -0.00053 R6 A1 A2 A3 A4 R6 0.07190 A1 -0.00664 0.15676 A2 0.00356 -0.00158 0.09582 A3 0.00143 -0.00092 -0.01382 0.02484 A4 0.00186 -0.00149 -0.01567 0.01520 0.01429 A5 0.01080 -0.00232 0.00488 -0.00104 -0.00047 A6 0.00006 -0.00001 -0.00079 -0.00090 0.00096 D1 0.00212 -0.00195 -0.01668 0.00482 0.00430 D2 -0.00226 0.00199 0.01719 -0.00463 -0.00467 D3 0.00104 -0.00096 -0.00367 -0.01244 -0.00763 A5 A6 D1 D2 D3 A5 0.00418 A6 0.00013 0.00227 D1 -0.00082 -0.00071 0.00505 D2 0.00079 0.00027 -0.00467 0.00489 D3 0.00079 -0.00052 0.00077 -0.00059 0.01018 ITU= 0 Eigenvalues --- 0.00024 0.00045 0.00115 0.00253 0.00430 Eigenvalues --- 0.10252 0.15143 0.26350 0.53171 0.54589 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.90100991D-04 EMin= 2.42160282D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01415227 RMS(Int)= 0.00015415 Iteration 2 RMS(Cart)= 0.00015250 RMS(Int)= 0.00004679 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004679 Iteration 1 RMS(Cart)= 0.00002058 RMS(Int)= 0.00001534 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00001696 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00001810 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00001854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.88016 -0.00571 0.00000 0.00000 -0.00000 7.88016 R2 1.81966 0.00014 0.00000 0.00003 0.00003 1.81970 R3 1.85245 -0.00997 0.00000 -0.02764 -0.02748 1.82496 R4 1.82023 -0.00000 0.00000 0.00003 0.00003 1.82026 R5 1.82023 -0.00000 0.00000 0.00003 0.00003 1.82027 R6 6.03516 0.00415 0.00000 0.03074 0.03090 6.06605 A1 1.82999 -0.00079 0.00000 -0.00022 -0.00022 1.82977 A2 1.83785 0.00003 0.00000 -0.00009 -0.00008 1.83777 A3 2.06130 0.00000 0.00000 -0.00340 -0.00341 2.05790 A4 2.06071 0.00004 0.00000 0.00495 0.00495 2.06566 A5 3.03905 0.00059 0.00000 -0.02192 -0.02190 3.01715 A6 3.14176 -0.00000 0.00000 -0.00435 -0.00435 3.13741 D1 2.00617 0.00008 0.00000 0.00596 0.00598 2.01214 D2 -2.00909 -0.00008 0.00000 0.01231 0.01229 -1.99680 D3 2.34534 0.00007 0.00000 -0.00055 -0.00053 2.34480 Item Value Threshold Converged? Maximum Force 0.007148 0.000450 NO RMS Force 0.002693 0.000300 NO Maximum Displacement 0.034141 0.001800 NO RMS Displacement 0.014127 0.001200 NO Predicted change in Energy=-1.953687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.099818 -0.173772 -0.798080 2 8 0 0.099204 0.161455 3.353655 3 1 0 0.959525 0.090779 3.781076 4 1 0 -0.338679 0.903113 3.784979 5 1 0 -0.615929 -0.983952 -0.865144 6 1 0 -0.006345 -0.017885 0.150390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.169999 0.000000 3 H 4.707532 0.963242 0.000000 4 H 4.713934 0.963244 1.531416 0.000000 5 H 0.962943 4.429632 5.022396 5.026085 0.000000 6 H 0.965729 3.210018 3.758536 3.764163 1.528459 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.8446161 3.1667133 3.1645837 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.9472313189 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= 78 RedAO= T EigKep= 2.38D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.002315 -0.004447 -0.001006 Rot= 1.000000 0.000394 0.000337 0.000698 Ang= 0.10 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.922133948 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0032 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 0.000116274 0.000205902 0.001884471 2 8 -0.000060880 -0.000098203 -0.001514649 3 1 -0.000026130 0.000006712 0.000008762 4 1 0.000020345 -0.000021906 0.000000940 5 1 0.000002537 -0.000000421 0.000001405 6 1 -0.000052145 -0.000092084 -0.000380927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001884471 RMS 0.000580836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001137940 RMS 0.000367003 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= -2.02D-04 DEPred=-1.95D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.93D-02 DXNew= 4.7036D-01 1.4793D-01 Trust test= 1.03D+00 RLast= 4.93D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08276 R2 -0.01515 0.55483 R3 0.11317 -0.00440 0.24098 R4 -0.00261 -0.00312 -0.00201 0.53818 R5 -0.00348 -0.00553 -0.00193 -0.00740 0.53933 R6 -0.05257 0.00043 -0.09350 -0.00174 -0.00173 A1 0.01565 0.02253 0.02208 0.00297 0.00313 A2 -0.00237 -0.00249 -0.00086 0.02460 0.02613 A3 0.00007 -0.00184 -0.00002 0.00058 0.00142 A4 -0.00028 -0.00060 -0.00068 0.00039 0.00182 A5 -0.00765 -0.00006 -0.01372 -0.00033 -0.00042 A6 0.00012 0.00009 -0.00003 0.00028 0.00017 D1 -0.00076 0.00103 -0.00162 0.00023 0.00056 D2 0.00072 -0.00107 0.00165 -0.00052 -0.00078 D3 -0.00079 0.00216 -0.00135 0.00017 -0.00053 R6 A1 A2 A3 A4 R6 0.07075 A1 -0.00664 0.15680 A2 0.00152 -0.00123 0.09570 A3 -0.00058 -0.00057 -0.01391 0.02478 A4 0.00009 -0.00119 -0.01577 0.01513 0.01421 A5 0.01047 -0.00229 0.00459 -0.00132 -0.00072 A6 -0.00000 0.00000 -0.00079 -0.00090 0.00096 D1 0.00092 -0.00174 -0.01677 0.00474 0.00423 D2 -0.00092 0.00176 0.01728 -0.00455 -0.00460 D3 0.00119 -0.00099 -0.00368 -0.01246 -0.00765 A5 A6 D1 D2 D3 A5 0.00411 A6 0.00012 0.00227 D1 -0.00099 -0.00071 0.00498 D2 0.00098 0.00027 -0.00460 0.00481 D3 0.00081 -0.00052 0.00076 -0.00058 0.01019 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00024 0.00045 0.00116 0.00253 0.00430 Eigenvalues --- 0.10256 0.15122 0.25706 0.53172 0.54589 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.06051277D-06 EMin= 2.42288112D-04 Quartic linear search produced a step of 0.02537. Iteration 1 RMS(Cart)= 0.00964261 RMS(Int)= 0.00009330 Iteration 2 RMS(Cart)= 0.00007170 RMS(Int)= 0.00003694 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003694 Iteration 1 RMS(Cart)= 0.00001650 RMS(Int)= 0.00001244 Iteration 2 RMS(Cart)= 0.00000547 RMS(Int)= 0.00001375 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00001468 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00001503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.88016 -0.00114 -0.00000 0.00000 0.00000 7.88016 R2 1.81970 -0.00000 0.00000 -0.00003 -0.00003 1.81967 R3 1.82496 -0.00076 -0.00070 -0.00025 -0.00082 1.82414 R4 1.82026 -0.00002 0.00000 -0.00005 -0.00005 1.82022 R5 1.82027 -0.00003 0.00000 -0.00005 -0.00005 1.82022 R6 6.06605 -0.00037 0.00078 -0.00305 -0.00214 6.06391 A1 1.82977 -0.00000 -0.00001 0.00035 0.00034 1.83011 A2 1.83777 -0.00002 -0.00000 -0.00018 -0.00018 1.83759 A3 2.05790 0.00001 -0.00009 0.00564 0.00556 2.06346 A4 2.06566 0.00001 0.00013 -0.00287 -0.00274 2.06292 A5 3.01715 -0.00003 -0.00056 0.01884 0.01830 3.03545 A6 3.13741 0.00000 -0.00011 0.00436 0.00425 3.14166 D1 2.01214 0.00000 0.00015 -0.00987 -0.00972 2.00242 D2 -1.99680 -0.00000 0.00031 -0.01127 -0.01096 -2.00776 D3 2.34480 0.00001 -0.00001 0.00542 0.00541 2.35021 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.022418 0.001800 NO RMS Displacement 0.009657 0.001200 NO Predicted change in Energy=-4.709056D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.102014 -0.169839 -0.796010 2 8 0 0.100900 0.162388 3.355778 3 1 0 0.959741 0.090751 3.785953 4 1 0 -0.336147 0.906510 3.783638 5 1 0 -0.610921 -0.983277 -0.877007 6 1 0 -0.013600 -0.026794 0.154523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.169999 0.000000 3 H 4.710585 0.963218 0.000000 4 H 4.710258 0.963220 1.531272 0.000000 5 H 0.962927 4.442490 5.036240 5.036707 0.000000 6 H 0.965294 3.208884 3.761448 3.761060 1.528302 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.6043177 3.1656712 3.1634287 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.9468837132 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= 78 RedAO= T EigKep= 2.37D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002434 0.004834 0.002781 Rot= 1.000000 -0.000313 -0.000405 -0.000719 Ang= -0.10 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.922134377 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0032 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 0.000064817 0.000105263 0.001460382 2 8 -0.000074688 -0.000120448 -0.001506240 3 1 0.000004865 -0.000003595 0.000000763 4 1 -0.000004926 0.000001422 -0.000000542 5 1 -0.000000760 -0.000000551 -0.000001012 6 1 0.000010692 0.000017909 0.000046649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506240 RMS 0.000496629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000995457 RMS 0.000314586 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.29D-07 DEPred=-4.71D-07 R= 9.10D-01 Trust test= 9.10D-01 RLast= 2.53D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08751 R2 -0.01507 0.55483 R3 0.12266 -0.00425 0.25988 R4 -0.00177 -0.00311 -0.00033 0.53832 R5 -0.00277 -0.00552 -0.00055 -0.00728 0.53941 R6 -0.05738 0.00035 -0.10310 -0.00259 -0.00245 A1 0.01608 0.02254 0.02297 0.00305 0.00321 A2 -0.00231 -0.00249 -0.00080 0.02461 0.02610 A3 -0.00088 -0.00185 -0.00198 0.00043 0.00126 A4 -0.00123 -0.00061 -0.00264 0.00024 0.00166 A5 -0.00905 -0.00009 -0.01643 -0.00057 -0.00058 A6 0.00020 0.00009 0.00015 0.00029 0.00019 D1 -0.00141 0.00102 -0.00298 0.00013 0.00044 D2 0.00134 -0.00106 0.00290 -0.00042 -0.00068 D3 -0.00073 0.00216 -0.00117 0.00017 -0.00049 R6 A1 A2 A3 A4 R6 0.07561 A1 -0.00708 0.15681 A2 0.00146 -0.00119 0.09561 A3 0.00038 -0.00063 -0.01399 0.02490 A4 0.00105 -0.00125 -0.01586 0.01524 0.01432 A5 0.01188 -0.00247 0.00469 -0.00096 -0.00035 A6 -0.00008 -0.00001 -0.00076 -0.00089 0.00097 D1 0.00158 -0.00177 -0.01685 0.00481 0.00429 D2 -0.00154 0.00180 0.01733 -0.00463 -0.00468 D3 0.00114 -0.00102 -0.00360 -0.01241 -0.00758 A5 A6 D1 D2 D3 A5 0.00438 A6 0.00005 0.00226 D1 -0.00072 -0.00069 0.00502 D2 0.00076 0.00026 -0.00465 0.00487 D3 0.00070 -0.00055 0.00081 -0.00061 0.01011 ITU= 0 1 0 Eigenvalues --- 0.00024 0.00045 0.00112 0.00254 0.00430 Eigenvalues --- 0.10269 0.15166 0.27828 0.53198 0.54588 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.79549774D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74644 0.25356 Iteration 1 RMS(Cart)= 0.00537380 RMS(Int)= 0.00002616 Iteration 2 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000841 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000841 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.88016 -0.00100 -0.00000 0.00000 -0.00000 7.88016 R2 1.81967 0.00000 0.00001 -0.00000 0.00001 1.81968 R3 1.82414 -0.00047 0.00021 -0.00013 0.00008 1.82422 R4 1.82022 0.00000 0.00001 -0.00001 0.00000 1.82022 R5 1.82022 0.00000 0.00001 -0.00001 0.00000 1.82022 R6 6.06391 -0.00052 0.00054 0.00090 0.00145 6.06536 A1 1.83011 0.00000 -0.00009 -0.00003 -0.00011 1.83000 A2 1.83759 0.00000 0.00005 -0.00001 0.00001 1.83761 A3 2.06346 -0.00000 -0.00141 0.00462 0.00320 2.06665 A4 2.06292 -0.00000 0.00069 0.00252 0.00320 2.06612 A5 3.03545 -0.00009 -0.00464 -0.00516 -0.00980 3.02565 A6 3.14166 -0.00000 -0.00108 0.00117 0.00010 3.14176 D1 2.00242 -0.00001 0.00246 -0.00614 -0.00368 1.99874 D2 -2.00776 0.00001 0.00278 0.00328 0.00607 -2.00169 D3 2.35021 -0.00000 -0.00137 0.00902 0.00764 2.35786 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.011327 0.001800 NO RMS Displacement 0.005375 0.001200 NO Predicted change in Energy=-5.564581D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.102669 -0.171345 -0.798143 2 8 0 0.101917 0.163817 3.353328 3 1 0 0.958732 0.089279 3.787040 4 1 0 -0.337486 0.904533 3.784672 5 1 0 -0.612568 -0.984935 -0.871013 6 1 0 -0.009968 -0.021612 0.150992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.169999 0.000000 3 H 4.713639 0.963220 0.000000 4 H 4.713262 0.963221 1.531282 0.000000 5 H 0.962931 4.435671 5.031936 5.032013 0.000000 6 H 0.965335 3.209650 3.764507 3.764125 1.528271 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.7217052 3.1656819 3.1634169 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.9466258925 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= 78 RedAO= T EigKep= 2.38D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000441 -0.001297 -0.003035 Rot= 1.000000 0.000241 -0.000132 0.000026 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922134441 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0032 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 0.000075372 0.000123121 0.001500363 2 8 -0.000070997 -0.000116320 -0.001498796 3 1 0.000001737 -0.000003923 -0.000002085 4 1 -0.000004228 -0.000000255 -0.000002524 5 1 -0.000000045 0.000000026 -0.000000338 6 1 -0.000001838 -0.000002649 0.000003380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500363 RMS 0.000502049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001008346 RMS 0.000318415 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.41D-08 DEPred=-5.56D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.51D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08709 R2 -0.01514 0.55484 R3 0.12203 -0.00440 0.25899 R4 -0.00206 -0.00310 -0.00095 0.53833 R5 -0.00296 -0.00551 -0.00095 -0.00727 0.53942 R6 -0.05687 0.00041 -0.10229 -0.00230 -0.00224 A1 0.01611 0.02252 0.02304 0.00298 0.00318 A2 -0.00189 -0.00252 -0.00009 0.02459 0.02614 A3 -0.00065 -0.00185 -0.00140 0.00043 0.00119 A4 -0.00096 -0.00061 -0.00200 0.00024 0.00160 A5 -0.00895 -0.00008 -0.01617 -0.00050 -0.00053 A6 0.00011 0.00010 -0.00003 0.00029 0.00020 D1 -0.00116 0.00102 -0.00244 0.00013 0.00041 D2 0.00115 -0.00106 0.00249 -0.00043 -0.00065 D3 -0.00079 0.00215 -0.00135 0.00016 -0.00045 R6 A1 A2 A3 A4 R6 0.07504 A1 -0.00710 0.15681 A2 0.00113 -0.00116 0.09576 A3 0.00008 -0.00052 -0.01412 0.02498 A4 0.00073 -0.00113 -0.01596 0.01529 0.01435 A5 0.01184 -0.00245 0.00499 -0.00127 -0.00061 A6 0.00000 -0.00003 -0.00076 -0.00088 0.00099 D1 0.00131 -0.00169 -0.01687 0.00480 0.00427 D2 -0.00135 0.00174 0.01735 -0.00462 -0.00466 D3 0.00120 -0.00109 -0.00362 -0.01234 -0.00752 A5 A6 D1 D2 D3 A5 0.00431 A6 0.00005 0.00226 D1 -0.00084 -0.00069 0.00499 D2 0.00088 0.00025 -0.00463 0.00485 D3 0.00082 -0.00056 0.00087 -0.00065 0.01001 ITU= 0 0 1 0 Eigenvalues --- 0.00024 0.00041 0.00111 0.00245 0.00430 Eigenvalues --- 0.10302 0.15159 0.27701 0.53201 0.54587 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.92799010D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74627 0.27551 -0.02178 Iteration 1 RMS(Cart)= 0.00167204 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.88016 -0.00101 0.00000 0.00000 0.00000 7.88016 R2 1.81968 0.00000 -0.00000 0.00000 -0.00000 1.81967 R3 1.82422 -0.00050 -0.00004 0.00004 0.00000 1.82422 R4 1.82022 0.00000 -0.00000 0.00000 0.00000 1.82022 R5 1.82022 0.00000 -0.00000 0.00000 -0.00000 1.82022 R6 6.06536 -0.00050 -0.00041 -0.00010 -0.00051 6.06485 A1 1.83000 0.00000 0.00004 0.00000 0.00004 1.83004 A2 1.83761 0.00000 -0.00001 0.00005 0.00005 1.83765 A3 2.06665 -0.00000 -0.00069 0.00010 -0.00059 2.06606 A4 2.06612 -0.00000 -0.00087 -0.00000 -0.00087 2.06525 A5 3.02565 -0.00007 0.00288 0.00031 0.00320 3.02885 A6 3.14176 -0.00000 0.00007 0.00004 0.00011 3.14187 D1 1.99874 -0.00001 0.00072 0.00030 0.00103 1.99977 D2 -2.00169 0.00001 -0.00178 0.00042 -0.00136 -2.00305 D3 2.35786 -0.00000 -0.00182 0.00019 -0.00163 2.35623 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003750 0.001800 NO RMS Displacement 0.001672 0.001200 NO Predicted change in Energy=-2.675014D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.102480 -0.170882 -0.797535 2 8 0 0.101772 0.163502 3.354015 3 1 0 0.959046 0.089756 3.786954 4 1 0 -0.337167 0.905068 3.784372 5 1 0 -0.612149 -0.984379 -0.872998 6 1 0 -0.011063 -0.023328 0.152067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.170000 0.000000 3 H 4.712994 0.963220 0.000000 4 H 4.712390 0.963221 1.531310 0.000000 5 H 0.962930 4.437899 5.033643 5.033559 0.000000 6 H 0.965336 3.209378 3.763814 3.763229 1.528294 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.7234133 3.1656370 3.1633699 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.9465211123 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= 78 RedAO= T EigKep= 2.38D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000158 0.000435 0.000858 Rot= 1.000000 -0.000065 0.000025 -0.000019 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922134444 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0032 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 0.000073115 0.000119346 0.001501431 2 8 -0.000073730 -0.000120853 -0.001503491 3 1 -0.000000397 -0.000000184 -0.000000334 4 1 -0.000000053 -0.000000363 -0.000000364 5 1 0.000000002 0.000000135 -0.000000130 6 1 0.000001064 0.000001920 0.000002888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001503491 RMS 0.000503015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001009071 RMS 0.000318661 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.72D-09 DEPred=-2.68D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.14D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08631 R2 -0.01515 0.55484 R3 0.12054 -0.00442 0.25624 R4 -0.00221 -0.00307 -0.00131 0.53844 R5 -0.00308 -0.00549 -0.00122 -0.00719 0.53946 R6 -0.05599 0.00042 -0.10065 -0.00210 -0.00207 A1 0.01603 0.02252 0.02289 0.00297 0.00319 A2 -0.00221 -0.00246 -0.00081 0.02464 0.02628 A3 -0.00071 -0.00189 -0.00145 0.00026 0.00101 A4 -0.00098 -0.00065 -0.00198 0.00006 0.00142 A5 -0.00904 -0.00002 -0.01651 -0.00032 -0.00037 A6 0.00011 0.00010 -0.00004 0.00030 0.00021 D1 -0.00116 0.00099 -0.00235 -0.00001 0.00029 D2 0.00114 -0.00104 0.00240 -0.00030 -0.00055 D3 -0.00078 0.00217 -0.00135 0.00020 -0.00038 R6 A1 A2 A3 A4 R6 0.07410 A1 -0.00702 0.15678 A2 0.00158 -0.00137 0.09424 A3 0.00007 -0.00044 -0.01426 0.02521 A4 0.00068 -0.00107 -0.01610 0.01551 0.01456 A5 0.01199 -0.00253 0.00454 -0.00136 -0.00075 A6 -0.00000 -0.00003 -0.00070 -0.00088 0.00099 D1 0.00126 -0.00167 -0.01706 0.00493 0.00441 D2 -0.00129 0.00171 0.01747 -0.00476 -0.00480 D3 0.00119 -0.00116 -0.00391 -0.01230 -0.00749 A5 A6 D1 D2 D3 A5 0.00442 A6 0.00009 0.00226 D1 -0.00103 -0.00069 0.00510 D2 0.00103 0.00026 -0.00473 0.00495 D3 0.00072 -0.00056 0.00086 -0.00065 0.00989 ITU= 0 0 0 1 0 Eigenvalues --- 0.00024 0.00041 0.00112 0.00238 0.00430 Eigenvalues --- 0.10242 0.15149 0.27361 0.53221 0.54587 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.62643374D-09. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.87014 0.22476 -0.09490 0.00000 Iteration 1 RMS(Cart)= 0.00072237 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.88016 -0.00101 -0.00000 0.00000 -0.00000 7.88016 R2 1.81967 -0.00000 0.00000 -0.00000 0.00000 1.81967 R3 1.82422 -0.00050 0.00001 -0.00000 0.00001 1.82423 R4 1.82022 -0.00000 0.00000 -0.00000 -0.00000 1.82022 R5 1.82022 -0.00000 0.00000 -0.00000 -0.00000 1.82022 R6 6.06485 -0.00050 0.00020 0.00000 0.00021 6.06505 A1 1.83004 0.00000 -0.00002 0.00000 -0.00001 1.83002 A2 1.83765 -0.00000 -0.00000 0.00001 0.00001 1.83766 A3 2.06606 0.00000 0.00038 -0.00001 0.00037 2.06643 A4 2.06525 -0.00000 0.00042 0.00001 0.00042 2.06567 A5 3.02885 -0.00008 -0.00135 0.00001 -0.00133 3.02752 A6 3.14187 -0.00000 -0.00000 -0.00005 -0.00005 3.14181 D1 1.99977 -0.00000 -0.00048 0.00003 -0.00045 1.99932 D2 -2.00305 0.00000 0.00075 0.00004 0.00079 -2.00226 D3 2.35623 -0.00000 0.00094 0.00000 0.00094 2.35716 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001552 0.001800 YES RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-2.182250D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.17 -DE/DX = -0.001 ! ! R2 R(1,5) 0.9629 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9653 -DE/DX = -0.0005 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.2094 -DE/DX = -0.0005 ! ! A1 A(5,1,6) 104.8533 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2898 -DE/DX = 0.0 ! ! A3 A(3,2,6) 118.3765 -DE/DX = 0.0 ! ! A4 A(4,2,6) 118.3301 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 173.5404 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0156 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 114.5784 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -114.7663 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 135.0018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01123556 RMS(Int)= 0.00842758 Iteration 2 RMS(Cart)= 0.00002046 RMS(Int)= 0.00842758 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00842758 Iteration 1 RMS(Cart)= 0.00372081 RMS(Int)= 0.00279399 Iteration 2 RMS(Cart)= 0.00123306 RMS(Int)= 0.00308812 Iteration 3 RMS(Cart)= 0.00040875 RMS(Int)= 0.00329753 Iteration 4 RMS(Cart)= 0.00013551 RMS(Int)= 0.00337654 Iteration 5 RMS(Cart)= 0.00004492 RMS(Int)= 0.00340368 Iteration 6 RMS(Cart)= 0.00001489 RMS(Int)= 0.00341278 Iteration 7 RMS(Cart)= 0.00000494 RMS(Int)= 0.00341581 Iteration 8 RMS(Cart)= 0.00000164 RMS(Int)= 0.00341681 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00341715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.104385 -0.174077 -0.814442 2 8 0 0.103452 0.166247 3.366584 3 1 0 0.960856 0.092584 3.799278 4 1 0 -0.335477 0.907890 3.796816 5 1 0 -0.614101 -0.987407 -0.891378 6 1 0 -0.012388 -0.025500 0.150017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.200000 0.000000 3 H 4.742600 0.963219 0.000000 4 H 4.742125 0.963220 1.531408 0.000000 5 H 0.962931 4.469456 5.064496 5.064478 0.000000 6 H 0.980164 3.224358 3.778657 3.778193 1.540074 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.8507403 3.1218128 3.1195779 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7930097355 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= 78 RedAO= T EigKep= 2.44D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001028 -0.001787 -0.002873 Rot= 1.000000 0.000289 -0.000171 0.000013 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921848435 A.U. after 8 cycles NFock= 8 Conv=0.35D-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 0.001716186 0.002765761 0.014863726 2 8 -0.000077502 -0.000126945 -0.001507395 3 1 -0.000009958 0.000011648 0.000010199 4 1 0.000014754 -0.000003820 0.000010070 5 1 -0.000094318 -0.000149668 0.000420885 6 1 -0.001549162 -0.002496976 -0.013797486 ------------------------------------------------------------------- Cartesian Forces: Max 0.014863726 RMS 0.004904839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009950875 RMS 0.003155990 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 0.08631 R2 -0.01515 0.55484 R3 0.12054 -0.00442 0.25624 R4 -0.00221 -0.00307 -0.00131 0.53844 R5 -0.00308 -0.00549 -0.00122 -0.00719 0.53946 R6 -0.05599 0.00042 -0.10065 -0.00210 -0.00207 A1 0.01603 0.02252 0.02289 0.00297 0.00319 A2 -0.00221 -0.00246 -0.00081 0.02464 0.02628 A3 -0.00071 -0.00189 -0.00145 0.00026 0.00101 A4 -0.00098 -0.00065 -0.00198 0.00006 0.00142 A5 -0.00904 -0.00002 -0.01651 -0.00032 -0.00037 A6 0.00011 0.00010 -0.00004 0.00030 0.00021 D1 -0.00116 0.00099 -0.00235 -0.00001 0.00029 D2 0.00114 -0.00104 0.00240 -0.00030 -0.00055 D3 -0.00078 0.00217 -0.00135 0.00020 -0.00038 R6 A1 A2 A3 A4 R6 0.07410 A1 -0.00702 0.15678 A2 0.00158 -0.00137 0.09424 A3 0.00007 -0.00044 -0.01426 0.02521 A4 0.00068 -0.00107 -0.01610 0.01551 0.01456 A5 0.01199 -0.00253 0.00454 -0.00136 -0.00075 A6 -0.00000 -0.00003 -0.00070 -0.00088 0.00099 D1 0.00126 -0.00167 -0.01706 0.00493 0.00441 D2 -0.00129 0.00171 0.01747 -0.00476 -0.00480 D3 0.00119 -0.00116 -0.00391 -0.01230 -0.00749 A5 A6 D1 D2 D3 A5 0.00442 A6 0.00009 0.00226 D1 -0.00103 -0.00069 0.00510 D2 0.00103 0.00026 -0.00473 0.00495 D3 0.00072 -0.00056 0.00086 -0.00065 0.00989 ITU= 0 Eigenvalues --- 0.00024 0.00041 0.00112 0.00238 0.00430 Eigenvalues --- 0.10242 0.15149 0.27356 0.53221 0.54587 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.75141509D-04 EMin= 2.35472227D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01282958 RMS(Int)= 0.00012310 Iteration 2 RMS(Cart)= 0.00012309 RMS(Int)= 0.00003806 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003806 Iteration 1 RMS(Cart)= 0.00001682 RMS(Int)= 0.00001249 Iteration 2 RMS(Cart)= 0.00000557 RMS(Int)= 0.00001380 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00001473 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.93685 -0.00566 0.00000 0.00000 -0.00000 7.93685 R2 1.81968 0.00014 0.00000 0.00004 0.00004 1.81971 R3 1.85224 -0.00995 0.00000 -0.02660 -0.02648 1.82576 R4 1.82022 -0.00001 0.00000 0.00003 0.00003 1.82025 R5 1.82022 -0.00001 0.00000 0.00003 0.00003 1.82025 R6 6.09315 0.00416 0.00000 0.02964 0.02976 6.12292 A1 1.83002 -0.00079 0.00000 -0.00020 -0.00020 1.82983 A2 1.83782 0.00003 0.00000 0.00012 0.00014 1.83796 A3 2.06640 0.00000 0.00000 -0.00112 -0.00113 2.06527 A4 2.06576 0.00004 0.00000 0.00262 0.00263 2.06839 A5 3.03187 0.00063 0.00000 -0.02003 -0.02001 3.01186 A6 3.14181 -0.00000 0.00000 -0.00194 -0.00194 3.13987 D1 1.99955 0.00008 0.00000 -0.00117 -0.00115 1.99840 D2 -2.00249 -0.00008 0.00000 0.00511 0.00510 -1.99739 D3 2.35737 0.00007 0.00000 0.00092 0.00093 2.35830 Item Value Threshold Converged? Maximum Force 0.007155 0.000450 NO RMS Force 0.002693 0.000300 NO Maximum Displacement 0.032499 0.001800 NO RMS Displacement 0.012808 0.001200 NO Predicted change in Energy=-1.878304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.104436 -0.176420 -0.814930 2 8 0 0.102770 0.166374 3.365925 3 1 0 0.959629 0.090442 3.799339 4 1 0 -0.337074 0.905357 3.799818 5 1 0 -0.616320 -0.989751 -0.876096 6 1 0 -0.006611 -0.016263 0.132819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.199999 0.000000 3 H 4.742882 0.963235 0.000000 4 H 4.745552 0.963235 1.531511 0.000000 5 H 0.962951 4.455161 5.050755 5.053077 0.000000 6 H 0.966152 3.240107 3.793201 3.795454 1.528834 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.2968313 3.1219951 3.1198608 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.8532247126 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= 78 RedAO= T EigKep= 2.40D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000070 -0.002634 -0.000761 Rot= 1.000000 0.000227 0.000080 0.000260 Ang= 0.04 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.922049461 A.U. after 9 cycles NFock= 9 Conv=0.87D-09 -V/T= 2.0032 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 0.000179822 0.000297358 0.002301316 2 8 -0.000067521 -0.000112674 -0.001473679 3 1 -0.000035808 0.000023047 0.000014489 4 1 0.000036399 -0.000022200 0.000011020 5 1 -0.000000456 -0.000001332 0.000016230 6 1 -0.000112436 -0.000184199 -0.000869377 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301316 RMS 0.000683634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001265408 RMS 0.000432945 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= -2.01D-04 DEPred=-1.88D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-02 DXNew= 4.7036D-01 1.3508D-01 Trust test= 1.07D+00 RLast= 4.50D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08258 R2 -0.01514 0.55485 R3 0.11304 -0.00442 0.24113 R4 -0.00255 -0.00306 -0.00200 0.53845 R5 -0.00344 -0.00548 -0.00195 -0.00719 0.53946 R6 -0.05238 0.00042 -0.09339 -0.00176 -0.00171 A1 0.01566 0.02252 0.02214 0.00291 0.00312 A2 -0.00222 -0.00246 -0.00083 0.02464 0.02629 A3 0.00004 -0.00191 0.00005 0.00025 0.00101 A4 -0.00035 -0.00067 -0.00070 0.00007 0.00143 A5 -0.00808 -0.00004 -0.01458 -0.00027 -0.00032 A6 0.00013 0.00010 0.00001 0.00030 0.00021 D1 -0.00084 0.00098 -0.00171 -0.00000 0.00030 D2 0.00080 -0.00103 0.00171 -0.00031 -0.00055 D3 -0.00083 0.00217 -0.00146 0.00021 -0.00037 R6 A1 A2 A3 A4 R6 0.07060 A1 -0.00667 0.15676 A2 0.00159 -0.00138 0.09424 A3 -0.00067 -0.00031 -0.01427 0.02520 A4 0.00005 -0.00096 -0.01611 0.01550 0.01454 A5 0.01106 -0.00240 0.00453 -0.00148 -0.00084 A6 -0.00002 -0.00003 -0.00070 -0.00088 0.00099 D1 0.00095 -0.00162 -0.01706 0.00492 0.00440 D2 -0.00095 0.00166 0.01748 -0.00474 -0.00478 D3 0.00124 -0.00118 -0.00391 -0.01231 -0.00750 A5 A6 D1 D2 D3 A5 0.00422 A6 0.00009 0.00226 D1 -0.00108 -0.00069 0.00509 D2 0.00109 0.00026 -0.00472 0.00494 D3 0.00072 -0.00056 0.00086 -0.00065 0.00990 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00024 0.00041 0.00112 0.00239 0.00430 Eigenvalues --- 0.10244 0.15116 0.25735 0.53222 0.54587 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.36721921D-06 EMin= 2.35494646D-04 Quartic linear search produced a step of 0.06300. Iteration 1 RMS(Cart)= 0.01196046 RMS(Int)= 0.00013316 Iteration 2 RMS(Cart)= 0.00009819 RMS(Int)= 0.00006301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006301 Iteration 1 RMS(Cart)= 0.00002791 RMS(Int)= 0.00002103 Iteration 2 RMS(Cart)= 0.00000926 RMS(Int)= 0.00002325 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00002482 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00002542 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00002562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.93685 -0.00127 -0.00000 0.00000 0.00000 7.93685 R2 1.81971 0.00000 0.00000 -0.00004 -0.00004 1.81967 R3 1.82576 -0.00108 -0.00167 -0.00029 -0.00175 1.82401 R4 1.82025 -0.00003 0.00000 -0.00005 -0.00005 1.82020 R5 1.82025 -0.00003 0.00000 -0.00004 -0.00004 1.82021 R6 6.12292 -0.00019 0.00187 -0.00431 -0.00222 6.12069 A1 1.82983 -0.00003 -0.00001 0.00043 0.00042 1.83025 A2 1.83796 -0.00004 0.00001 -0.00042 -0.00041 1.83755 A3 2.06527 0.00002 -0.00007 0.00228 0.00221 2.06749 A4 2.06839 0.00002 0.00017 -0.00356 -0.00339 2.06499 A5 3.01186 -0.00000 -0.00126 0.02521 0.02398 3.03584 A6 3.13987 0.00000 -0.00012 0.00305 0.00293 3.14280 D1 1.99840 0.00001 -0.00007 -0.00117 -0.00125 1.99716 D2 -1.99739 -0.00001 0.00032 -0.00919 -0.00887 -2.00626 D3 2.35830 0.00001 0.00006 -0.00039 -0.00034 2.35797 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.029007 0.001800 NO RMS Displacement 0.011979 0.001200 NO Predicted change in Energy=-9.722137D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.104663 -0.172525 -0.811524 2 8 0 0.103706 0.166373 3.369591 3 1 0 0.960895 0.092629 3.802678 4 1 0 -0.334594 0.908943 3.798847 5 1 0 -0.612354 -0.986832 -0.891446 6 1 0 -0.015031 -0.028850 0.138729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.200000 0.000000 3 H 4.743056 0.963211 0.000000 4 H 4.741093 0.963213 1.531234 0.000000 5 H 0.962929 4.472031 5.067065 5.066553 0.000000 6 H 0.965224 3.238932 3.793641 3.791838 1.528328 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.9851465 3.1209742 3.1187181 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.8551191400 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= 78 RedAO= T EigKep= 2.39D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000284 0.004435 0.004684 Rot= 1.000000 -0.000361 -0.000144 -0.000440 Ang= -0.07 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.922050215 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0032 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 0.000062380 0.000097821 0.001413683 2 8 -0.000075099 -0.000121803 -0.001451069 3 1 0.000006085 -0.000003268 0.000000653 4 1 -0.000005828 0.000003169 0.000000963 5 1 -0.000001602 -0.000000976 0.000000765 6 1 0.000014064 0.000025056 0.000035004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451069 RMS 0.000479594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000961951 RMS 0.000304054 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.53D-07 DEPred=-9.72D-07 R= 7.75D-01 Trust test= 7.75D-01 RLast= 2.62D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08571 R2 -0.01506 0.55485 R3 0.11911 -0.00424 0.25283 R4 -0.00202 -0.00305 -0.00094 0.53851 R5 -0.00296 -0.00547 -0.00100 -0.00712 0.53953 R6 -0.05546 0.00034 -0.09934 -0.00229 -0.00219 A1 0.01579 0.02253 0.02237 0.00295 0.00316 A2 -0.00307 -0.00245 -0.00266 0.02459 0.02622 A3 -0.00106 -0.00191 -0.00219 0.00014 0.00089 A4 -0.00146 -0.00067 -0.00298 -0.00005 0.00131 A5 -0.00906 -0.00006 -0.01647 -0.00043 -0.00046 A6 0.00015 0.00010 0.00004 0.00030 0.00021 D1 -0.00174 0.00098 -0.00356 -0.00010 0.00020 D2 0.00168 -0.00102 0.00350 -0.00021 -0.00046 D3 -0.00083 0.00217 -0.00145 0.00020 -0.00038 R6 A1 A2 A3 A4 R6 0.07363 A1 -0.00679 0.15675 A2 0.00246 -0.00149 0.09396 A3 0.00043 -0.00042 -0.01434 0.02531 A4 0.00117 -0.00106 -0.01617 0.01562 0.01467 A5 0.01202 -0.00245 0.00481 -0.00114 -0.00050 A6 -0.00004 -0.00002 -0.00069 -0.00087 0.00099 D1 0.00186 -0.00170 -0.01712 0.00501 0.00450 D2 -0.00183 0.00174 0.01752 -0.00484 -0.00489 D3 0.00125 -0.00117 -0.00385 -0.01226 -0.00745 A5 A6 D1 D2 D3 A5 0.00452 A6 0.00008 0.00226 D1 -0.00080 -0.00068 0.00517 D2 0.00082 0.00025 -0.00480 0.00502 D3 0.00072 -0.00056 0.00090 -0.00068 0.00989 ITU= 0 1 0 Eigenvalues --- 0.00024 0.00041 0.00113 0.00251 0.00430 Eigenvalues --- 0.10245 0.15156 0.27019 0.53236 0.54588 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.41418593D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.17402 0.82598 Iteration 1 RMS(Cart)= 0.01033237 RMS(Int)= 0.00009435 Iteration 2 RMS(Cart)= 0.00008329 RMS(Int)= 0.00002750 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002750 Iteration 1 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000393 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.93685 -0.00096 -0.00000 0.00000 0.00000 7.93685 R2 1.81967 0.00000 0.00003 -0.00002 0.00001 1.81969 R3 1.82401 -0.00045 0.00145 -0.00139 0.00002 1.82403 R4 1.82020 0.00001 0.00004 -0.00003 0.00001 1.82021 R5 1.82021 0.00001 0.00004 -0.00003 0.00000 1.82021 R6 6.12069 -0.00049 0.00183 0.00127 0.00307 6.12376 A1 1.83025 -0.00000 -0.00035 0.00012 -0.00022 1.83002 A2 1.83755 -0.00000 0.00034 -0.00030 -0.00001 1.83753 A3 2.06749 -0.00000 -0.00183 0.00694 0.00508 2.07256 A4 2.06499 -0.00000 0.00280 0.00352 0.00628 2.07127 A5 3.03584 -0.00010 -0.01981 0.00075 -0.01905 3.01678 A6 3.14280 -0.00000 -0.00242 0.00174 -0.00068 3.14212 D1 1.99716 -0.00001 0.00103 -0.00791 -0.00692 1.99023 D2 -2.00626 0.00001 0.00732 0.00369 0.01105 -1.99521 D3 2.35797 -0.00000 0.00028 0.01313 0.01340 2.37137 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.022285 0.001800 NO RMS Displacement 0.010341 0.001200 NO Predicted change in Energy=-1.963215D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.105718 -0.175552 -0.815489 2 8 0 0.105277 0.169033 3.365031 3 1 0 0.958970 0.089697 3.804002 4 1 0 -0.336981 0.905275 3.801079 5 1 0 -0.615323 -0.990066 -0.879653 6 1 0 -0.008267 -0.018648 0.131907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.200001 0.000000 3 H 4.748012 0.963214 0.000000 4 H 4.747038 0.963215 1.531230 0.000000 5 H 0.962937 4.458712 5.057757 5.057573 0.000000 6 H 0.965234 3.240556 3.798890 3.797961 1.528209 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.1385794 3.1210671 3.1187870 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.8551276270 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= 78 RedAO= T EigKep= 2.40D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000672 -0.002671 -0.005644 Rot= 1.000000 0.000471 -0.000197 0.000120 Ang= 0.06 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.922050446 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0032 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 0.000073779 0.000119074 0.001425580 2 8 -0.000067346 -0.000110734 -0.001435766 3 1 0.000002703 -0.000006566 -0.000004502 4 1 -0.000007392 -0.000000390 -0.000004301 5 1 -0.000000064 0.000000509 -0.000000634 6 1 -0.000001680 -0.000001894 0.000019623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435766 RMS 0.000479042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000963880 RMS 0.000304338 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-07 DEPred=-1.96D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.81D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08552 R2 -0.01514 0.55485 R3 0.11900 -0.00442 0.25307 R4 -0.00232 -0.00304 -0.00156 0.53852 R5 -0.00323 -0.00546 -0.00157 -0.00712 0.53953 R6 -0.05510 0.00041 -0.09887 -0.00198 -0.00191 A1 0.01596 0.02250 0.02278 0.00289 0.00311 A2 -0.00165 -0.00251 0.00005 0.02455 0.02619 A3 -0.00147 -0.00192 -0.00295 0.00008 0.00081 A4 -0.00165 -0.00068 -0.00332 -0.00011 0.00124 A5 -0.00877 -0.00005 -0.01578 -0.00039 -0.00041 A6 0.00009 0.00010 -0.00007 0.00031 0.00021 D1 -0.00165 0.00096 -0.00338 -0.00014 0.00016 D2 0.00164 -0.00101 0.00342 -0.00018 -0.00042 D3 -0.00046 0.00216 -0.00073 0.00022 -0.00035 R6 A1 A2 A3 A4 R6 0.07311 A1 -0.00694 0.15682 A2 0.00117 -0.00123 0.09411 A3 0.00077 -0.00043 -0.01459 0.02547 A4 0.00131 -0.00105 -0.01641 0.01577 0.01481 A5 0.01173 -0.00243 0.00509 -0.00129 -0.00061 A6 0.00002 -0.00003 -0.00068 -0.00087 0.00099 D1 0.00175 -0.00166 -0.01726 0.00509 0.00456 D2 -0.00177 0.00170 0.01765 -0.00491 -0.00495 D3 0.00089 -0.00112 -0.00380 -0.01224 -0.00745 A5 A6 D1 D2 D3 A5 0.00428 A6 0.00006 0.00226 D1 -0.00085 -0.00068 0.00519 D2 0.00088 0.00025 -0.00483 0.00505 D3 0.00076 -0.00056 0.00090 -0.00069 0.00985 ITU= 0 0 1 0 Eigenvalues --- 0.00024 0.00039 0.00110 0.00237 0.00430 Eigenvalues --- 0.10312 0.15146 0.27006 0.53238 0.54587 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.76720522D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68947 0.28579 0.02474 Iteration 1 RMS(Cart)= 0.00318360 RMS(Int)= 0.00001244 Iteration 2 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000907 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000907 Iteration 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.93685 -0.00096 -0.00000 0.00000 -0.00000 7.93685 R2 1.81969 -0.00000 -0.00000 0.00000 -0.00000 1.81968 R3 1.82403 -0.00047 0.00004 0.00000 0.00002 1.82404 R4 1.82021 0.00000 -0.00000 0.00000 0.00000 1.82021 R5 1.82021 0.00000 -0.00000 0.00000 0.00000 1.82021 R6 6.12376 -0.00049 -0.00090 -0.00011 -0.00103 6.12273 A1 1.83002 0.00000 0.00006 0.00000 0.00006 1.83008 A2 1.83753 0.00001 0.00001 0.00006 0.00008 1.83762 A3 2.07256 -0.00000 -0.00163 -0.00010 -0.00173 2.07083 A4 2.07127 -0.00001 -0.00187 0.00037 -0.00149 2.06979 A5 3.01678 -0.00007 0.00532 0.00064 0.00596 3.02274 A6 3.14212 -0.00000 0.00014 -0.00027 -0.00013 3.14199 D1 1.99023 -0.00001 0.00218 0.00100 0.00319 1.99343 D2 -1.99521 0.00001 -0.00321 0.00127 -0.00195 -1.99717 D3 2.37137 -0.00000 -0.00415 0.00026 -0.00389 2.36747 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006999 0.001800 NO RMS Displacement 0.003183 0.001200 NO Predicted change in Energy=-1.678886D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.105052 -0.174832 -0.814304 2 8 0 0.104830 0.168332 3.366388 3 1 0 0.959671 0.090815 3.803446 4 1 0 -0.336469 0.906183 3.800685 5 1 0 -0.614833 -0.988833 -0.883357 6 1 0 -0.010188 -0.021928 0.134017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.200000 0.000000 3 H 4.746348 0.963215 0.000000 4 H 4.745553 0.963215 1.531279 0.000000 5 H 0.962935 4.462879 5.060715 5.060517 0.000000 6 H 0.965242 3.240008 3.797111 3.796355 1.528251 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.1113268 3.1210173 3.1187405 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.8550032173 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= 78 RedAO= T EigKep= 2.40D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000631 0.000595 0.001684 Rot= 1.000000 -0.000113 0.000094 0.000028 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922050463 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0032 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 0.000069905 0.000113729 0.001432653 2 8 -0.000072128 -0.000118161 -0.001445017 3 1 -0.000001021 -0.000000121 -0.000000618 4 1 0.000000201 -0.000000903 -0.000000491 5 1 0.000000052 0.000000333 -0.000000494 6 1 0.000002990 0.000005122 0.000013968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445017 RMS 0.000481767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966865 RMS 0.000305298 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.74D-08 DEPred=-1.68D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.42D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08397 R2 -0.01516 0.55485 R3 0.11612 -0.00447 0.24782 R4 -0.00268 -0.00303 -0.00235 0.53858 R5 -0.00360 -0.00545 -0.00236 -0.00707 0.53957 R6 -0.05353 0.00044 -0.09601 -0.00154 -0.00145 A1 0.01588 0.02250 0.02266 0.00284 0.00305 A2 -0.00232 -0.00245 -0.00132 0.02472 0.02630 A3 -0.00104 -0.00197 -0.00202 -0.00010 0.00064 A4 -0.00126 -0.00072 -0.00245 -0.00026 0.00109 A5 -0.00902 -0.00000 -0.01641 -0.00014 -0.00020 A6 0.00012 0.00010 -0.00001 0.00031 0.00021 D1 -0.00133 0.00094 -0.00267 -0.00024 0.00006 D2 0.00128 -0.00098 0.00263 -0.00007 -0.00032 D3 -0.00047 0.00218 -0.00075 0.00028 -0.00029 R6 A1 A2 A3 A4 R6 0.07153 A1 -0.00688 0.15683 A2 0.00221 -0.00136 0.09332 A3 0.00021 -0.00029 -0.01480 0.02569 A4 0.00081 -0.00093 -0.01673 0.01600 0.01503 A5 0.01220 -0.00253 0.00498 -0.00148 -0.00086 A6 -0.00003 -0.00003 -0.00059 -0.00089 0.00099 D1 0.00136 -0.00157 -0.01750 0.00523 0.00470 D2 -0.00133 0.00161 0.01781 -0.00505 -0.00509 D3 0.00094 -0.00115 -0.00391 -0.01222 -0.00745 A5 A6 D1 D2 D3 A5 0.00447 A6 0.00010 0.00225 D1 -0.00106 -0.00068 0.00528 D2 0.00106 0.00026 -0.00492 0.00514 D3 0.00068 -0.00054 0.00088 -0.00069 0.00978 ITU= 0 0 0 1 0 Eigenvalues --- 0.00023 0.00039 0.00111 0.00225 0.00430 Eigenvalues --- 0.10321 0.15128 0.26399 0.53254 0.54587 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.21785518D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18934 0.00784 -0.19475 -0.00243 Iteration 1 RMS(Cart)= 0.00141146 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.93685 -0.00097 0.00000 0.00000 -0.00000 7.93685 R2 1.81968 -0.00000 0.00000 -0.00000 0.00000 1.81968 R3 1.82404 -0.00047 0.00000 0.00002 0.00004 1.82408 R4 1.82021 -0.00000 0.00000 -0.00000 -0.00000 1.82021 R5 1.82021 -0.00000 0.00000 -0.00000 -0.00000 1.82021 R6 6.12273 -0.00049 0.00040 -0.00002 0.00039 6.12312 A1 1.83008 0.00000 -0.00003 0.00001 -0.00003 1.83006 A2 1.83762 -0.00000 0.00001 -0.00000 0.00000 1.83762 A3 2.07083 0.00000 0.00068 -0.00001 0.00067 2.07150 A4 2.06979 -0.00000 0.00095 0.00002 0.00096 2.07075 A5 3.02274 -0.00008 -0.00257 0.00000 -0.00256 3.02018 A6 3.14199 -0.00000 -0.00015 -0.00002 -0.00018 3.14181 D1 1.99343 -0.00000 -0.00076 -0.00001 -0.00078 1.99265 D2 -1.99717 0.00000 0.00179 -0.00000 0.00179 -1.99538 D3 2.36747 -0.00000 0.00190 0.00000 0.00191 2.36938 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002991 0.001800 NO RMS Displacement 0.001411 0.001200 NO Predicted change in Energy=-5.340799D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.105133 -0.175290 -0.814850 2 8 0 0.105054 0.168731 3.365756 3 1 0 0.959423 0.090451 3.803597 4 1 0 -0.336830 0.905639 3.801053 5 1 0 -0.615307 -0.989224 -0.881774 6 1 0 -0.009247 -0.020570 0.133094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.199999 0.000000 3 H 4.746994 0.963213 0.000000 4 H 4.746436 0.963213 1.531277 0.000000 5 H 0.962936 4.461086 5.059464 5.059340 0.000000 6 H 0.965262 3.240216 3.797794 3.797248 1.528253 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.1390795 3.1210257 3.1187443 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.8549276961 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= 78 RedAO= T EigKep= 2.40D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000012 -0.000409 -0.000780 Rot= 1.000000 0.000072 -0.000021 0.000029 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.922050468 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0032 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 0.000074076 0.000121196 0.001452263 2 8 -0.000072271 -0.000118248 -0.001444908 3 1 0.000000317 -0.000000544 -0.000000270 4 1 -0.000000633 0.000000123 -0.000000299 5 1 -0.000000058 -0.000000095 0.000000220 6 1 -0.000001430 -0.000002432 -0.000007005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452263 RMS 0.000485127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000973532 RMS 0.000307372 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.48D-09 DEPred=-5.34D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.95D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08415 R2 -0.01503 0.55485 R3 0.11599 -0.00420 0.24647 R4 -0.00164 -0.00306 -0.00017 0.53853 R5 -0.00273 -0.00547 -0.00053 -0.00711 0.53954 R6 -0.05316 0.00032 -0.09475 -0.00251 -0.00224 A1 0.01572 0.02252 0.02223 0.00302 0.00321 A2 -0.00398 -0.00231 -0.00506 0.02532 0.02677 A3 -0.00120 -0.00203 -0.00223 -0.00046 0.00031 A4 -0.00189 -0.00075 -0.00368 -0.00052 0.00084 A5 -0.00909 -0.00001 -0.01640 -0.00034 -0.00035 A6 0.00035 0.00008 0.00051 0.00025 0.00018 D1 -0.00211 0.00093 -0.00421 -0.00040 -0.00011 D2 0.00189 -0.00097 0.00381 0.00015 -0.00011 D3 -0.00109 0.00222 -0.00207 0.00040 -0.00019 R6 A1 A2 A3 A4 R6 0.07058 A1 -0.00668 0.15676 A2 0.00444 -0.00171 0.09147 A3 0.00019 -0.00020 -0.01481 0.02595 A4 0.00132 -0.00093 -0.01707 0.01633 0.01537 A5 0.01219 -0.00251 0.00552 -0.00152 -0.00077 A6 -0.00031 0.00001 -0.00035 -0.00093 0.00099 D1 0.00207 -0.00164 -0.01782 0.00550 0.00497 D2 -0.00183 0.00165 0.01793 -0.00528 -0.00537 D3 0.00160 -0.00129 -0.00424 -0.01209 -0.00740 A5 A6 D1 D2 D3 A5 0.00449 A6 0.00004 0.00222 D1 -0.00091 -0.00067 0.00551 D2 0.00096 0.00027 -0.00517 0.00539 D3 0.00083 -0.00050 0.00093 -0.00077 0.00969 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00023 0.00038 0.00107 0.00227 0.00430 Eigenvalues --- 0.10257 0.15131 0.26177 0.53259 0.54587 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.57339523D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.84621 0.26792 -0.11413 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00058451 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000022 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 7.93685 -0.00097 0.00000 0.00000 0.00000 7.93685 R2 1.81968 0.00000 -0.00000 -0.00000 -0.00000 1.81968 R3 1.82408 -0.00048 -0.00000 -0.00001 -0.00001 1.82407 R4 1.82021 0.00000 0.00000 -0.00000 0.00000 1.82021 R5 1.82021 0.00000 0.00000 -0.00000 0.00000 1.82021 R6 6.12312 -0.00048 -0.00018 0.00001 -0.00017 6.12295 A1 1.83006 -0.00000 0.00001 0.00000 0.00001 1.83007 A2 1.83762 -0.00000 0.00001 -0.00000 0.00001 1.83762 A3 2.07150 0.00000 -0.00030 0.00001 -0.00029 2.07122 A4 2.07075 -0.00000 -0.00032 -0.00000 -0.00032 2.07043 A5 3.02018 -0.00008 0.00107 0.00002 0.00109 3.02127 A6 3.14181 0.00000 0.00001 0.00003 0.00004 3.14185 D1 1.99265 -0.00000 0.00048 -0.00000 0.00048 1.99313 D2 -1.99538 0.00000 -0.00050 0.00001 -0.00049 -1.99587 D3 2.36938 -0.00000 -0.00074 0.00002 -0.00072 2.36866 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001281 0.001800 YES RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-2.102287D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.2 -DE/DX = -0.001 ! ! R2 R(1,5) 0.9629 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9653 -DE/DX = -0.0005 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.2402 -DE/DX = -0.0005 ! ! A1 A(5,1,6) 104.8547 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2878 -DE/DX = 0.0 ! ! A3 A(3,2,6) 118.6883 -DE/DX = 0.0 ! ! A4 A(4,2,6) 118.645 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 173.0433 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0126 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 114.1703 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -114.3267 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 135.7554 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01128236 RMS(Int)= 0.00842508 Iteration 2 RMS(Cart)= 0.00002171 RMS(Int)= 0.00842507 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00842507 Iteration 1 RMS(Cart)= 0.00373330 RMS(Int)= 0.00279116 Iteration 2 RMS(Cart)= 0.00123638 RMS(Int)= 0.00308490 Iteration 3 RMS(Cart)= 0.00040958 RMS(Int)= 0.00329389 Iteration 4 RMS(Cart)= 0.00013570 RMS(Int)= 0.00337268 Iteration 5 RMS(Cart)= 0.00004496 RMS(Int)= 0.00339974 Iteration 6 RMS(Cart)= 0.00001490 RMS(Int)= 0.00340880 Iteration 7 RMS(Cart)= 0.00000494 RMS(Int)= 0.00341181 Iteration 8 RMS(Cart)= 0.00000164 RMS(Int)= 0.00341281 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00341314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.106874 -0.178102 -0.831223 2 8 0 0.106548 0.171171 3.378926 3 1 0 0.961499 0.093687 3.815771 4 1 0 -0.334842 0.908931 3.813282 5 1 0 -0.616907 -0.991813 -0.901835 6 1 0 -0.011465 -0.024137 0.131953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.230000 0.000000 3 H 4.775966 0.963213 0.000000 4 H 4.775462 0.963213 1.531381 0.000000 5 H 0.962936 4.494533 5.091707 5.091632 0.000000 6 H 0.980059 3.254982 3.811963 3.811479 1.540024 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.2581036 3.0780909 3.0758436 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7026656868 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= 78 RedAO= T EigKep= 2.46D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000885 -0.001411 -0.002121 Rot= 1.000000 0.000226 -0.000140 0.000002 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921768192 A.U. after 8 cycles NFock= 8 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 0.001760187 0.002834973 0.014773662 2 8 -0.000076595 -0.000125329 -0.001450381 3 1 -0.000010304 0.000012213 0.000010501 4 1 0.000015417 -0.000003897 0.000010374 5 1 -0.000092706 -0.000147117 0.000421671 6 1 -0.001595998 -0.002570843 -0.013765826 ------------------------------------------------------------------- Cartesian Forces: Max 0.014773662 RMS 0.004889812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009929599 RMS 0.003147334 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 0.08415 R2 -0.01503 0.55485 R3 0.11599 -0.00420 0.24647 R4 -0.00164 -0.00306 -0.00017 0.53853 R5 -0.00273 -0.00547 -0.00053 -0.00711 0.53954 R6 -0.05316 0.00032 -0.09475 -0.00251 -0.00224 A1 0.01572 0.02252 0.02223 0.00302 0.00321 A2 -0.00398 -0.00231 -0.00506 0.02532 0.02677 A3 -0.00120 -0.00203 -0.00223 -0.00046 0.00031 A4 -0.00189 -0.00075 -0.00368 -0.00052 0.00084 A5 -0.00909 -0.00001 -0.01640 -0.00034 -0.00035 A6 0.00035 0.00008 0.00051 0.00025 0.00018 D1 -0.00211 0.00093 -0.00421 -0.00040 -0.00011 D2 0.00189 -0.00097 0.00381 0.00015 -0.00011 D3 -0.00109 0.00222 -0.00207 0.00040 -0.00019 R6 A1 A2 A3 A4 R6 0.07058 A1 -0.00668 0.15676 A2 0.00444 -0.00171 0.09147 A3 0.00019 -0.00020 -0.01481 0.02595 A4 0.00132 -0.00093 -0.01707 0.01633 0.01537 A5 0.01219 -0.00251 0.00552 -0.00152 -0.00077 A6 -0.00031 0.00001 -0.00035 -0.00093 0.00099 D1 0.00207 -0.00164 -0.01782 0.00550 0.00497 D2 -0.00183 0.00165 0.01793 -0.00528 -0.00537 D3 0.00160 -0.00129 -0.00424 -0.01209 -0.00740 A5 A6 D1 D2 D3 A5 0.00449 A6 0.00004 0.00222 D1 -0.00091 -0.00067 0.00551 D2 0.00096 0.00027 -0.00517 0.00539 D3 0.00083 -0.00050 0.00093 -0.00077 0.00969 ITU= 0 Eigenvalues --- 0.00023 0.00038 0.00107 0.00227 0.00430 Eigenvalues --- 0.10257 0.15131 0.26165 0.53259 0.54587 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.94665711D-04 EMin= 2.26689552D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01789520 RMS(Int)= 0.00024891 Iteration 2 RMS(Cart)= 0.00023576 RMS(Int)= 0.00008743 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008743 Iteration 1 RMS(Cart)= 0.00003924 RMS(Int)= 0.00002884 Iteration 2 RMS(Cart)= 0.00001296 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00003402 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00003482 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00003510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.99354 -0.00561 0.00000 0.00000 0.00000 7.99354 R2 1.81968 0.00014 0.00000 0.00004 0.00004 1.81973 R3 1.85204 -0.00993 0.00000 -0.02801 -0.02772 1.82432 R4 1.82021 -0.00001 0.00000 0.00012 0.00012 1.82033 R5 1.82021 -0.00001 0.00000 0.00010 0.00010 1.82031 R6 6.15102 0.00417 0.00000 0.03269 0.03298 6.18400 A1 1.83007 -0.00079 0.00000 -0.00021 -0.00021 1.82986 A2 1.83780 0.00004 0.00000 -0.00052 -0.00050 1.83730 A3 2.07119 0.00000 0.00000 0.00809 0.00809 2.07927 A4 2.07052 0.00004 0.00000 -0.00530 -0.00529 2.06523 A5 3.02587 0.00067 0.00000 -0.02905 -0.02899 2.99687 A6 3.14185 -0.00000 0.00000 0.01190 0.01189 3.15374 D1 1.99338 0.00009 0.00000 -0.01714 -0.01712 1.97626 D2 -1.99612 -0.00009 0.00000 -0.00820 -0.00822 -2.00434 D3 2.36888 0.00008 0.00000 0.00641 0.00643 2.37531 Item Value Threshold Converged? Maximum Force 0.007161 0.000450 NO RMS Force 0.002693 0.000300 NO Maximum Displacement 0.039905 0.001800 NO RMS Displacement 0.017843 0.001200 NO Predicted change in Energy=-1.977318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.114116 -0.177458 -0.832861 2 8 0 0.108049 0.169717 3.377009 3 1 0 0.958183 0.088740 3.822676 4 1 0 -0.335797 0.907256 3.809355 5 1 0 -0.615947 -0.997924 -0.880718 6 1 0 -0.002412 -0.010593 0.111414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.230000 0.000000 3 H 4.784843 0.963278 0.000000 4 H 4.772413 0.963269 1.531186 0.000000 5 H 0.962958 4.473901 5.077464 5.070008 0.000000 6 H 0.965390 3.272434 3.834851 3.824704 1.528258 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.5018403 3.0785622 3.0763777 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7660957027 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= 78 RedAO= T EigKep= 2.42D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.008292 0.000787 -0.002345 Rot= 0.999999 -0.000258 -0.000870 -0.001221 Ang= -0.17 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921968969 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0032 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 0.000127006 0.000162737 0.001598660 2 8 -0.000013562 -0.000047252 -0.001332146 3 1 -0.000053518 -0.000013089 -0.000034082 4 1 0.000002519 -0.000045689 -0.000023067 5 1 -0.000000359 0.000009329 0.000003236 6 1 -0.000062085 -0.000066036 -0.000212602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001598660 RMS 0.000496415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001004541 RMS 0.000320962 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= -2.01D-04 DEPred=-1.98D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.77D-02 DXNew= 4.7036D-01 1.7322D-01 Trust test= 1.02D+00 RLast= 5.77D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08246 R2 -0.01512 0.55486 R3 0.11303 -0.00439 0.24140 R4 -0.00238 -0.00303 -0.00166 0.53854 R5 -0.00328 -0.00545 -0.00166 -0.00710 0.53954 R6 -0.05227 0.00043 -0.09340 -0.00177 -0.00169 A1 0.01559 0.02250 0.02206 0.00289 0.00312 A2 -0.00197 -0.00237 -0.00102 0.02533 0.02678 A3 -0.00006 -0.00206 0.00006 -0.00046 0.00032 A4 -0.00052 -0.00079 -0.00093 -0.00051 0.00084 A5 -0.00857 -0.00001 -0.01544 -0.00023 -0.00027 A6 0.00013 0.00009 0.00005 0.00025 0.00018 D1 -0.00104 0.00090 -0.00207 -0.00039 -0.00009 D2 0.00102 -0.00094 0.00206 0.00013 -0.00013 D3 -0.00096 0.00222 -0.00181 0.00041 -0.00018 R6 A1 A2 A3 A4 R6 0.07047 A1 -0.00669 0.15676 A2 0.00249 -0.00138 0.09138 A3 -0.00092 -0.00001 -0.01486 0.02592 A4 -0.00001 -0.00070 -0.01714 0.01629 0.01532 A5 0.01180 -0.00245 0.00521 -0.00169 -0.00098 A6 -0.00009 -0.00002 -0.00034 -0.00093 0.00099 D1 0.00104 -0.00146 -0.01790 0.00545 0.00490 D2 -0.00099 0.00150 0.01801 -0.00524 -0.00531 D3 0.00148 -0.00127 -0.00428 -0.01211 -0.00742 A5 A6 D1 D2 D3 A5 0.00437 A6 0.00007 0.00222 D1 -0.00108 -0.00066 0.00544 D2 0.00110 0.00027 -0.00511 0.00533 D3 0.00081 -0.00050 0.00091 -0.00076 0.00969 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00038 0.00107 0.00228 0.00430 Eigenvalues --- 0.10263 0.15120 0.25811 0.53261 0.54587 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.60721580D-06 EMin= 2.26882329D-04 Quartic linear search produced a step of 0.01170. Iteration 1 RMS(Cart)= 0.01201585 RMS(Int)= 0.00013191 Iteration 2 RMS(Cart)= 0.00009297 RMS(Int)= 0.00006448 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006448 Iteration 1 RMS(Cart)= 0.00002873 RMS(Int)= 0.00002143 Iteration 2 RMS(Cart)= 0.00000951 RMS(Int)= 0.00002368 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00002528 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00002589 Iteration 5 RMS(Cart)= 0.00000035 RMS(Int)= 0.00002609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.99354 -0.00100 0.00000 0.00000 0.00000 7.99354 R2 1.81973 -0.00001 0.00000 -0.00004 -0.00004 1.81969 R3 1.82432 -0.00061 -0.00032 -0.00043 -0.00054 1.82378 R4 1.82033 -0.00006 0.00000 -0.00012 -0.00012 1.82022 R5 1.82031 -0.00005 0.00000 -0.00010 -0.00010 1.82022 R6 6.18400 -0.00039 0.00039 -0.00449 -0.00389 6.18011 A1 1.82986 -0.00001 -0.00000 0.00033 0.00033 1.83019 A2 1.83730 0.00002 -0.00001 0.00008 0.00008 1.83738 A3 2.07927 -0.00001 0.00009 -0.00373 -0.00364 2.07563 A4 2.06523 0.00000 -0.00006 0.00626 0.00620 2.07142 A5 2.99687 -0.00003 -0.00034 0.02374 0.02343 3.02030 A6 3.15374 -0.00001 0.00014 -0.01140 -0.01126 3.14248 D1 1.97626 -0.00001 -0.00020 0.00692 0.00673 1.98300 D2 -2.00434 0.00002 -0.00010 0.00463 0.00453 -1.99981 D3 2.37531 0.00001 0.00008 0.00052 0.00061 2.37592 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.028842 0.001800 NO RMS Displacement 0.012055 0.001200 NO Predicted change in Energy=-6.852610D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.108728 -0.177323 -0.830203 2 8 0 0.107490 0.172374 3.379769 3 1 0 0.960154 0.091213 3.820408 4 1 0 -0.334224 0.909111 3.815537 5 1 0 -0.614848 -0.993879 -0.895980 6 1 0 -0.011886 -0.021757 0.117344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.230000 0.000000 3 H 4.779415 0.963217 0.000000 4 H 4.776409 0.963217 1.531142 0.000000 5 H 0.962937 4.490428 5.089438 5.089058 0.000000 6 H 0.965103 3.270375 3.830184 3.827145 1.528205 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.4275959 3.0773626 3.0750756 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7650722322 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= 78 RedAO= T EigKep= 2.41D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.006306 0.000493 0.003587 Rot= 0.999999 0.000261 0.000603 0.000900 Ang= 0.13 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921969656 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0032 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 0.000061676 0.000096396 0.001320190 2 8 -0.000061191 -0.000100878 -0.001371283 3 1 0.000001198 -0.000011972 -0.000011579 4 1 -0.000012880 -0.000004070 -0.000008850 5 1 -0.000001476 0.000000361 -0.000000863 6 1 0.000012674 0.000020162 0.000072385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371283 RMS 0.000450721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000911081 RMS 0.000288081 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.87D-07 DEPred=-6.85D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.84D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08617 R2 -0.01494 0.55485 R3 0.12091 -0.00402 0.25819 R4 -0.00125 -0.00306 0.00066 0.53831 R5 -0.00236 -0.00547 0.00026 -0.00724 0.53947 R6 -0.05626 0.00023 -0.10189 -0.00306 -0.00273 A1 0.01596 0.02253 0.02285 0.00306 0.00325 A2 -0.00106 -0.00227 0.00097 0.02612 0.02737 A3 -0.00079 -0.00213 -0.00152 -0.00102 -0.00011 A4 -0.00108 -0.00082 -0.00212 -0.00074 0.00066 A5 -0.01037 -0.00003 -0.01920 -0.00035 -0.00040 A6 0.00030 0.00008 0.00039 0.00012 0.00008 D1 -0.00106 0.00091 -0.00212 -0.00037 -0.00008 D2 0.00102 -0.00094 0.00207 0.00017 -0.00010 D3 -0.00080 0.00227 -0.00142 0.00083 0.00012 R6 A1 A2 A3 A4 R6 0.07474 A1 -0.00708 0.15680 A2 0.00160 -0.00132 0.09103 A3 -0.00021 -0.00006 -0.01464 0.02580 A4 0.00058 -0.00076 -0.01719 0.01634 0.01538 A5 0.01378 -0.00267 0.00441 -0.00110 -0.00068 A6 -0.00029 0.00001 -0.00012 -0.00108 0.00095 D1 0.00107 -0.00147 -0.01793 0.00547 0.00491 D2 -0.00099 0.00150 0.01798 -0.00522 -0.00530 D3 0.00136 -0.00129 -0.00462 -0.01188 -0.00739 A5 A6 D1 D2 D3 A5 0.00492 A6 0.00013 0.00217 D1 -0.00108 -0.00066 0.00544 D2 0.00107 0.00028 -0.00511 0.00533 D3 0.00047 -0.00036 0.00089 -0.00078 0.00943 ITU= 0 1 0 Eigenvalues --- 0.00023 0.00038 0.00102 0.00219 0.00430 Eigenvalues --- 0.10202 0.15162 0.27695 0.53252 0.54586 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.47381295D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85692 0.14308 Iteration 1 RMS(Cart)= 0.00492390 RMS(Int)= 0.00002544 Iteration 2 RMS(Cart)= 0.00002207 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000656 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.99354 -0.00091 -0.00000 0.00000 0.00000 7.99354 R2 1.81969 0.00000 0.00001 0.00000 0.00001 1.81969 R3 1.82378 -0.00041 0.00008 0.00005 0.00012 1.82390 R4 1.82022 -0.00000 0.00002 -0.00003 -0.00001 1.82020 R5 1.82022 -0.00000 0.00001 -0.00003 -0.00001 1.82020 R6 6.18011 -0.00049 0.00056 0.00078 0.00133 6.18144 A1 1.83019 0.00000 -0.00005 -0.00006 -0.00010 1.83009 A2 1.83738 0.00002 -0.00001 0.00016 0.00014 1.83752 A3 2.07563 -0.00001 0.00052 0.00093 0.00145 2.07708 A4 2.07142 -0.00001 -0.00089 0.00484 0.00395 2.07537 A5 3.02030 -0.00009 -0.00335 -0.00487 -0.00822 3.01208 A6 3.14248 -0.00000 0.00161 -0.00202 -0.00041 3.14207 D1 1.98300 -0.00001 -0.00096 0.00229 0.00132 1.98432 D2 -1.99981 0.00001 -0.00065 0.01078 0.01014 -1.98967 D3 2.37592 -0.00000 -0.00009 0.00624 0.00615 2.38207 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.009689 0.001800 NO RMS Displacement 0.004925 0.001200 NO Predicted change in Energy=-4.877034D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.108152 -0.179346 -0.831968 2 8 0 0.108304 0.173760 3.377708 3 1 0 0.959714 0.090937 3.820442 4 1 0 -0.336163 0.906596 3.817222 5 1 0 -0.617826 -0.994220 -0.890853 6 1 0 -0.007919 -0.017989 0.114324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.230001 0.000000 3 H 4.781037 0.963209 0.000000 4 H 4.779773 0.963210 1.531211 0.000000 5 H 0.962941 4.484646 5.085519 5.085116 0.000000 6 H 0.965169 3.271078 3.831905 3.830673 1.528199 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.5237054 3.0773700 3.0750822 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7647924413 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= 78 RedAO= T EigKep= 2.42D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001000 -0.001939 -0.002533 Rot= 1.000000 0.000295 0.000015 0.000244 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921969714 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0032 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 0.000072192 0.000117071 0.001383848 2 8 -0.000067439 -0.000109624 -0.001381925 3 1 0.000001333 -0.000004981 -0.000004199 4 1 -0.000005174 -0.000001244 -0.000003588 5 1 -0.000000240 0.000000136 -0.000000313 6 1 -0.000000673 -0.000001357 0.000006177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383848 RMS 0.000463103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000932106 RMS 0.000294237 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.85D-08 DEPred=-4.88D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.51D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08657 R2 -0.01499 0.55485 R3 0.12147 -0.00412 0.25869 R4 -0.00121 -0.00306 0.00091 0.53825 R5 -0.00233 -0.00547 0.00041 -0.00729 0.53942 R6 -0.05657 0.00028 -0.10228 -0.00306 -0.00273 A1 0.01601 0.02252 0.02292 0.00311 0.00327 A2 -0.00244 -0.00225 -0.00234 0.02673 0.02779 A3 0.00004 -0.00215 0.00042 -0.00132 -0.00032 A4 -0.00076 -0.00083 -0.00138 -0.00084 0.00059 A5 -0.01039 -0.00002 -0.01905 -0.00036 -0.00042 A6 0.00039 0.00007 0.00060 0.00010 0.00007 D1 -0.00119 0.00091 -0.00234 -0.00033 -0.00006 D2 0.00110 -0.00095 0.00212 0.00015 -0.00010 D3 -0.00142 0.00229 -0.00281 0.00105 0.00027 R6 A1 A2 A3 A4 R6 0.07499 A1 -0.00710 0.15681 A2 0.00298 -0.00152 0.08895 A3 -0.00103 0.00007 -0.01361 0.02528 A4 0.00026 -0.00071 -0.01679 0.01614 0.01531 A5 0.01383 -0.00265 0.00513 -0.00147 -0.00082 A6 -0.00037 0.00003 -0.00000 -0.00114 0.00093 D1 0.00123 -0.00146 -0.01775 0.00538 0.00488 D2 -0.00111 0.00148 0.01758 -0.00502 -0.00524 D3 0.00201 -0.00137 -0.00514 -0.01162 -0.00729 A5 A6 D1 D2 D3 A5 0.00483 A6 0.00012 0.00216 D1 -0.00104 -0.00065 0.00549 D2 0.00106 0.00028 -0.00516 0.00537 D3 0.00071 -0.00032 0.00097 -0.00093 0.00932 ITU= 0 0 1 0 Eigenvalues --- 0.00022 0.00037 0.00098 0.00211 0.00430 Eigenvalues --- 0.09938 0.15164 0.27807 0.53251 0.54586 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.36144987D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94057 0.15165 -0.09222 Iteration 1 RMS(Cart)= 0.00137554 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.99354 -0.00093 -0.00000 0.00000 -0.00000 7.99354 R2 1.81969 0.00000 -0.00000 0.00000 -0.00000 1.81969 R3 1.82390 -0.00046 -0.00006 0.00007 0.00002 1.82392 R4 1.82020 -0.00000 -0.00001 0.00001 -0.00000 1.82020 R5 1.82020 -0.00000 -0.00001 0.00000 -0.00000 1.82020 R6 6.18144 -0.00046 -0.00044 -0.00003 -0.00046 6.18098 A1 1.83009 0.00000 0.00004 -0.00001 0.00003 1.83011 A2 1.83752 0.00000 -0.00000 0.00009 0.00008 1.83760 A3 2.07708 -0.00000 -0.00042 -0.00060 -0.00102 2.07606 A4 2.07537 -0.00000 0.00034 -0.00041 -0.00008 2.07529 A5 3.01208 -0.00008 0.00265 -0.00018 0.00247 3.01456 A6 3.14207 0.00000 -0.00101 0.00067 -0.00034 3.14173 D1 1.98432 -0.00001 0.00054 0.00172 0.00226 1.98658 D2 -1.98967 0.00001 -0.00018 0.00064 0.00046 -1.98922 D3 2.38207 -0.00000 -0.00031 -0.00121 -0.00152 2.38055 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002935 0.001800 NO RMS Displacement 0.001376 0.001200 NO Predicted change in Energy=-7.914137D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.107559 -0.179256 -0.831511 2 8 0 0.108093 0.173597 3.378226 3 1 0 0.960094 0.091580 3.819966 4 1 0 -0.336135 0.906766 3.817421 5 1 0 -0.618000 -0.993502 -0.892406 6 1 0 -0.008533 -0.019446 0.115179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.229999 0.000000 3 H 4.780112 0.963207 0.000000 4 H 4.779566 0.963207 1.531257 0.000000 5 H 0.962940 4.486382 5.086672 5.086544 0.000000 6 H 0.965177 3.270832 3.830928 3.830376 1.528222 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.5284311 3.0773366 3.0750473 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7646993393 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= 78 RedAO= T EigKep= 2.42D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000641 0.000024 0.000645 Rot= 1.000000 -0.000014 0.000076 0.000080 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921969722 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0032 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 0.000070773 0.000116177 0.001391568 2 8 -0.000071947 -0.000117334 -0.001391305 3 1 -0.000000402 0.000000730 0.000000488 4 1 0.000000862 -0.000000070 0.000000517 5 1 0.000000076 0.000000063 0.000000055 6 1 0.000000639 0.000000433 -0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391568 RMS 0.000466050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000935086 RMS 0.000295184 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.95D-09 DEPred=-7.91D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.89D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08617 R2 -0.01499 0.55486 R3 0.12070 -0.00412 0.25721 R4 -0.00137 -0.00305 0.00072 0.53830 R5 -0.00243 -0.00546 0.00030 -0.00728 0.53941 R6 -0.05611 0.00028 -0.10135 -0.00284 -0.00259 A1 0.01603 0.02252 0.02297 0.00312 0.00329 A2 -0.00148 -0.00220 -0.00084 0.02713 0.02821 A3 -0.00086 -0.00218 -0.00114 -0.00142 -0.00046 A4 -0.00138 -0.00085 -0.00245 -0.00081 0.00057 A5 -0.01012 -0.00001 -0.01870 -0.00033 -0.00035 A6 0.00026 0.00007 0.00038 0.00013 0.00008 D1 -0.00139 0.00090 -0.00257 -0.00022 -0.00002 D2 0.00133 -0.00094 0.00239 0.00005 -0.00012 D3 -0.00095 0.00230 -0.00192 0.00117 0.00037 R6 A1 A2 A3 A4 R6 0.07445 A1 -0.00711 0.15683 A2 0.00192 -0.00140 0.08817 A3 -0.00013 -0.00005 -0.01429 0.02601 A4 0.00085 -0.00080 -0.01779 0.01683 0.01585 A5 0.01351 -0.00264 0.00488 -0.00164 -0.00110 A6 -0.00024 0.00002 -0.00012 -0.00107 0.00099 D1 0.00142 -0.00149 -0.01825 0.00585 0.00528 D2 -0.00136 0.00151 0.01798 -0.00552 -0.00570 D3 0.00153 -0.00131 -0.00507 -0.01170 -0.00740 A5 A6 D1 D2 D3 A5 0.00482 A6 0.00007 0.00217 D1 -0.00125 -0.00057 0.00577 D2 0.00126 0.00019 -0.00549 0.00573 D3 0.00068 -0.00031 0.00088 -0.00084 0.00927 ITU= 0 0 0 1 0 Eigenvalues --- 0.00021 0.00037 0.00099 0.00212 0.00425 Eigenvalues --- 0.10084 0.15157 0.27595 0.53261 0.54587 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.36122192D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.83523 0.22998 -0.06809 0.00288 Iteration 1 RMS(Cart)= 0.00052643 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.99354 -0.00094 0.00000 0.00000 0.00000 7.99354 R2 1.81969 -0.00000 0.00000 -0.00000 0.00000 1.81969 R3 1.82392 -0.00046 0.00001 -0.00001 -0.00000 1.82392 R4 1.82020 -0.00000 0.00000 -0.00000 0.00000 1.82020 R5 1.82020 -0.00000 0.00000 -0.00000 -0.00000 1.82020 R6 6.18098 -0.00046 0.00017 0.00000 0.00018 6.18115 A1 1.83011 -0.00000 -0.00001 0.00000 -0.00001 1.83010 A2 1.83760 -0.00000 -0.00001 -0.00000 -0.00001 1.83759 A3 2.07606 0.00000 0.00027 0.00002 0.00029 2.07635 A4 2.07529 -0.00000 0.00025 0.00001 0.00026 2.07555 A5 3.01456 -0.00008 -0.00101 0.00004 -0.00097 3.01359 A6 3.14173 0.00000 0.00006 0.00010 0.00017 3.14189 D1 1.98658 -0.00000 -0.00031 -0.00000 -0.00031 1.98627 D2 -1.98922 0.00000 0.00057 0.00002 0.00059 -1.98863 D3 2.38055 -0.00000 0.00065 0.00003 0.00068 2.38123 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001142 0.001800 YES RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-1.018344D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.23 -DE/DX = -0.0009 ! ! R2 R(1,5) 0.9629 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9652 -DE/DX = -0.0005 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.2708 -DE/DX = -0.0005 ! ! A1 A(5,1,6) 104.8578 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2867 -DE/DX = 0.0 ! ! A3 A(3,2,6) 118.9493 -DE/DX = 0.0 ! ! A4 A(4,2,6) 118.9054 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 172.7213 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0078 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 113.8226 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -113.9737 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 136.3953 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01133922 RMS(Int)= 0.00842160 Iteration 2 RMS(Cart)= 0.00002322 RMS(Int)= 0.00842159 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00842159 Iteration 1 RMS(Cart)= 0.00374851 RMS(Int)= 0.00278761 Iteration 2 RMS(Cart)= 0.00124034 RMS(Int)= 0.00308087 Iteration 3 RMS(Cart)= 0.00041055 RMS(Int)= 0.00328933 Iteration 4 RMS(Cart)= 0.00013591 RMS(Int)= 0.00336784 Iteration 5 RMS(Cart)= 0.00004499 RMS(Int)= 0.00339478 Iteration 6 RMS(Cart)= 0.00001489 RMS(Int)= 0.00340380 Iteration 7 RMS(Cart)= 0.00000493 RMS(Int)= 0.00340679 Iteration 8 RMS(Cart)= 0.00000163 RMS(Int)= 0.00340778 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00340811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.109465 -0.182340 -0.848256 2 8 0 0.109778 0.176312 3.390953 3 1 0 0.961976 0.094535 3.832359 4 1 0 -0.334387 0.909699 3.829849 5 1 0 -0.619894 -0.996422 -0.911402 6 1 0 -0.010048 -0.022045 0.113373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.260000 0.000000 3 H 4.809657 0.963207 0.000000 4 H 4.809138 0.963207 1.531357 0.000000 5 H 0.962941 4.518627 5.118180 5.118035 0.000000 6 H 0.979953 3.285763 3.845683 3.845197 1.539964 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.6696358 3.0352943 3.0330362 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.6136701409 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= 78 RedAO= T EigKep= 2.48D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000997 -0.001607 -0.002660 Rot= 1.000000 0.000265 -0.000165 0.000001 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921691194 A.U. after 8 cycles NFock= 8 Conv=0.35D-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 0.001812597 0.002917428 0.014676665 2 8 -0.000075433 -0.000123345 -0.001396082 3 1 -0.000010693 0.000012726 0.000010706 4 1 0.000016043 -0.000004045 0.000010598 5 1 -0.000090775 -0.000144027 0.000422379 6 1 -0.001651740 -0.002658736 -0.013724266 ------------------------------------------------------------------- Cartesian Forces: Max 0.014676665 RMS 0.004873580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009907602 RMS 0.003138195 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 0.08617 R2 -0.01499 0.55486 R3 0.12070 -0.00412 0.25721 R4 -0.00137 -0.00305 0.00072 0.53830 R5 -0.00243 -0.00546 0.00030 -0.00728 0.53941 R6 -0.05611 0.00028 -0.10135 -0.00284 -0.00259 A1 0.01603 0.02252 0.02297 0.00312 0.00329 A2 -0.00148 -0.00220 -0.00084 0.02713 0.02821 A3 -0.00086 -0.00218 -0.00114 -0.00142 -0.00046 A4 -0.00138 -0.00085 -0.00245 -0.00081 0.00057 A5 -0.01012 -0.00001 -0.01870 -0.00033 -0.00035 A6 0.00026 0.00007 0.00038 0.00013 0.00008 D1 -0.00139 0.00090 -0.00257 -0.00022 -0.00002 D2 0.00133 -0.00094 0.00239 0.00005 -0.00012 D3 -0.00095 0.00230 -0.00192 0.00117 0.00037 R6 A1 A2 A3 A4 R6 0.07445 A1 -0.00711 0.15683 A2 0.00192 -0.00140 0.08817 A3 -0.00013 -0.00005 -0.01429 0.02601 A4 0.00085 -0.00080 -0.01779 0.01683 0.01585 A5 0.01351 -0.00264 0.00488 -0.00164 -0.00110 A6 -0.00024 0.00002 -0.00012 -0.00107 0.00099 D1 0.00142 -0.00149 -0.01825 0.00585 0.00528 D2 -0.00136 0.00151 0.01798 -0.00552 -0.00570 D3 0.00153 -0.00131 -0.00507 -0.01170 -0.00740 A5 A6 D1 D2 D3 A5 0.00482 A6 0.00007 0.00217 D1 -0.00125 -0.00057 0.00577 D2 0.00126 0.00019 -0.00549 0.00573 D3 0.00068 -0.00031 0.00088 -0.00084 0.00927 ITU= 0 Eigenvalues --- 0.00021 0.00037 0.00099 0.00212 0.00425 Eigenvalues --- 0.10083 0.15157 0.27588 0.53261 0.54587 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.72495536D-04 EMin= 2.09009978D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01318372 RMS(Int)= 0.00012193 Iteration 2 RMS(Cart)= 0.00011821 RMS(Int)= 0.00004705 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004705 Iteration 1 RMS(Cart)= 0.00001937 RMS(Int)= 0.00001424 Iteration 2 RMS(Cart)= 0.00000640 RMS(Int)= 0.00001574 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00001680 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00001720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.05023 -0.00556 0.00000 0.00000 -0.00000 8.05023 R2 1.81969 0.00014 0.00000 0.00006 0.00006 1.81976 R3 1.85184 -0.00991 0.00000 -0.02648 -0.02633 1.82551 R4 1.82020 -0.00001 0.00000 0.00017 0.00017 1.82037 R5 1.82020 -0.00001 0.00000 0.00015 0.00015 1.82035 R6 6.20919 0.00418 0.00000 0.02991 0.03005 6.23925 A1 1.83011 -0.00079 0.00000 -0.00020 -0.00020 1.82991 A2 1.83777 0.00004 0.00000 0.00005 0.00006 1.83783 A3 2.07632 -0.00000 0.00000 0.00219 0.00216 2.07848 A4 2.07564 0.00004 0.00000 -0.00983 -0.00983 2.06581 A5 3.01848 0.00072 0.00000 -0.02019 -0.02017 2.99831 A6 3.14189 -0.00000 0.00000 0.01077 0.01077 3.15266 D1 1.98654 0.00009 0.00000 -0.00301 -0.00298 1.98356 D2 -1.98889 -0.00009 0.00000 -0.00805 -0.00809 -1.99698 D3 2.38147 0.00008 0.00000 -0.00627 -0.00622 2.37525 Item Value Threshold Converged? Maximum Force 0.007167 0.000450 NO RMS Force 0.002692 0.000300 NO Maximum Displacement 0.030176 0.001800 NO RMS Displacement 0.013163 0.001200 NO Predicted change in Energy=-1.865523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.114170 -0.181182 -0.847522 2 8 0 0.109841 0.172106 3.391888 3 1 0 0.960693 0.093140 3.836590 4 1 0 -0.335432 0.908909 3.824062 5 1 0 -0.620169 -0.999093 -0.895547 6 1 0 -0.002804 -0.014142 0.097404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.259999 0.000000 3 H 4.813677 0.963299 0.000000 4 H 4.802183 0.963286 1.531526 0.000000 5 H 0.962975 4.504078 5.107369 5.098653 0.000000 6 H 0.966018 3.301667 3.862816 3.853653 1.528797 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.4720373 3.0360522 3.0339726 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.6745856904 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= 78 RedAO= T EigKep= 2.43D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.005718 0.000505 0.001112 Rot= 0.999999 -0.000491 -0.000512 -0.000956 Ang= -0.14 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921890660 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0032 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 0.000201333 0.000284485 0.002211188 2 8 -0.000023247 -0.000063043 -0.001316844 3 1 -0.000102562 0.000028356 -0.000019339 4 1 0.000062073 -0.000069196 -0.000005785 5 1 0.000003869 0.000011648 0.000018086 6 1 -0.000141466 -0.000192250 -0.000887305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211188 RMS 0.000650408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001200874 RMS 0.000417425 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= -1.99D-04 DEPred=-1.87D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 4.7036D-01 1.4493D-01 Trust test= 1.07D+00 RLast= 4.83D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08226 R2 -0.01515 0.55487 R3 0.11294 -0.00444 0.24188 R4 -0.00264 -0.00301 -0.00186 0.53832 R5 -0.00348 -0.00542 -0.00184 -0.00726 0.53943 R6 -0.05213 0.00043 -0.09348 -0.00158 -0.00154 A1 0.01561 0.02249 0.02216 0.00290 0.00310 A2 -0.00149 -0.00220 -0.00087 0.02715 0.02823 A3 -0.00016 -0.00221 0.00027 -0.00143 -0.00047 A4 -0.00050 -0.00088 -0.00068 -0.00081 0.00057 A5 -0.00896 -0.00000 -0.01638 -0.00012 -0.00018 A6 0.00005 0.00008 -0.00005 0.00013 0.00008 D1 -0.00103 0.00090 -0.00185 -0.00019 -0.00000 D2 0.00106 -0.00093 0.00184 0.00003 -0.00014 D3 -0.00087 0.00230 -0.00176 0.00119 0.00039 R6 A1 A2 A3 A4 R6 0.07042 A1 -0.00668 0.15680 A2 0.00193 -0.00140 0.08818 A3 -0.00082 0.00006 -0.01430 0.02600 A4 -0.00002 -0.00065 -0.01780 0.01682 0.01584 A5 0.01234 -0.00248 0.00487 -0.00176 -0.00125 A6 -0.00003 -0.00002 -0.00012 -0.00107 0.00099 D1 0.00107 -0.00143 -0.01826 0.00584 0.00525 D2 -0.00108 0.00146 0.01798 -0.00551 -0.00568 D3 0.00146 -0.00130 -0.00507 -0.01171 -0.00742 A5 A6 D1 D2 D3 A5 0.00454 A6 0.00010 0.00217 D1 -0.00132 -0.00057 0.00576 D2 0.00132 0.00018 -0.00548 0.00572 D3 0.00066 -0.00030 0.00087 -0.00084 0.00927 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00037 0.00099 0.00214 0.00425 Eigenvalues --- 0.10084 0.15123 0.25864 0.53264 0.54587 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.37252790D-06 EMin= 2.08916046D-04 Quartic linear search produced a step of 0.06316. Iteration 1 RMS(Cart)= 0.01258366 RMS(Int)= 0.00015253 Iteration 2 RMS(Cart)= 0.00010837 RMS(Int)= 0.00006910 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006910 Iteration 1 RMS(Cart)= 0.00002774 RMS(Int)= 0.00002066 Iteration 2 RMS(Cart)= 0.00000919 RMS(Int)= 0.00002284 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00002438 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00002496 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00002516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.05023 -0.00120 -0.00000 0.00000 0.00000 8.05023 R2 1.81976 -0.00001 0.00000 -0.00007 -0.00007 1.81969 R3 1.82551 -0.00106 -0.00166 -0.00036 -0.00182 1.82369 R4 1.82037 -0.00010 0.00001 -0.00020 -0.00018 1.82019 R5 1.82035 -0.00008 0.00001 -0.00018 -0.00017 1.82018 R6 6.23925 -0.00015 0.00190 -0.00429 -0.00218 6.23706 A1 1.82991 -0.00003 -0.00001 0.00040 0.00038 1.83030 A2 1.83783 -0.00004 0.00000 -0.00040 -0.00043 1.83740 A3 2.07848 0.00002 0.00014 -0.00233 -0.00227 2.07621 A4 2.06581 0.00003 -0.00062 0.01620 0.01555 2.08136 A5 2.99831 0.00001 -0.00127 0.02244 0.02120 3.01951 A6 3.15266 -0.00001 0.00068 -0.01665 -0.01597 3.13669 D1 1.98356 0.00001 -0.00019 0.00762 0.00746 1.99102 D2 -1.99698 -0.00001 -0.00051 0.01881 0.01827 -1.97872 D3 2.37525 0.00002 -0.00039 0.01160 0.01128 2.38653 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.026948 0.001800 NO RMS Displacement 0.012634 0.001200 NO Predicted change in Energy=-1.396004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.106464 -0.183595 -0.846433 2 8 0 0.110171 0.178367 3.392630 3 1 0 0.962331 0.095466 3.833886 4 1 0 -0.335243 0.908267 3.836028 5 1 0 -0.621726 -0.994608 -0.909807 6 1 0 -0.011110 -0.024159 0.100571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.260000 0.000000 3 H 4.808906 0.963201 0.000000 4 H 4.813516 0.963198 1.531126 0.000000 5 H 0.962939 4.519127 5.118605 5.121128 0.000000 6 H 0.965054 3.300511 3.859992 3.863692 1.528230 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.0717218 3.0342877 3.0319580 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.6753698272 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= 78 RedAO= T EigKep= 2.43D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.009454 -0.001561 0.001210 Rot= 0.999998 0.000795 0.000801 0.001527 Ang= 0.22 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921891816 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0032 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 0.000048299 0.000097847 0.001290499 2 8 -0.000069531 -0.000113972 -0.001328839 3 1 0.000009181 -0.000010103 -0.000005321 4 1 -0.000012250 0.000005968 -0.000005996 5 1 0.000001543 -0.000002353 -0.000000203 6 1 0.000022758 0.000022613 0.000049860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328839 RMS 0.000438741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000884705 RMS 0.000279677 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.16D-06 DEPred=-1.40D-06 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 4.7036D-01 1.1526D-01 Trust test= 8.28D-01 RLast= 3.84D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08585 R2 -0.01505 0.55487 R3 0.12000 -0.00425 0.25567 R4 -0.00200 -0.00300 -0.00066 0.53835 R5 -0.00282 -0.00542 -0.00057 -0.00721 0.53951 R6 -0.05546 0.00034 -0.09997 -0.00214 -0.00214 A1 0.01594 0.02250 0.02279 0.00295 0.00316 A2 -0.00156 -0.00221 -0.00107 0.02704 0.02816 A3 -0.00209 -0.00227 -0.00371 -0.00199 -0.00095 A4 -0.00220 -0.00093 -0.00416 -0.00127 0.00017 A5 -0.01008 -0.00003 -0.01857 -0.00029 -0.00037 A6 0.00007 0.00008 -0.00002 0.00011 0.00007 D1 -0.00209 0.00086 -0.00403 -0.00049 -0.00026 D2 0.00212 -0.00090 0.00403 0.00033 0.00012 D3 -0.00055 0.00232 -0.00106 0.00133 0.00050 R6 A1 A2 A3 A4 R6 0.07347 A1 -0.00697 0.15683 A2 0.00204 -0.00142 0.08806 A3 0.00109 -0.00015 -0.01457 0.02614 A4 0.00165 -0.00083 -0.01799 0.01708 0.01615 A5 0.01337 -0.00258 0.00491 -0.00112 -0.00070 A6 -0.00004 -0.00002 -0.00015 -0.00117 0.00092 D1 0.00211 -0.00155 -0.01839 0.00597 0.00543 D2 -0.00214 0.00158 0.01812 -0.00561 -0.00583 D3 0.00111 -0.00126 -0.00497 -0.01159 -0.00735 A5 A6 D1 D2 D3 A5 0.00488 A6 0.00010 0.00216 D1 -0.00098 -0.00061 0.00586 D2 0.00097 0.00023 -0.00556 0.00579 D3 0.00054 -0.00027 0.00092 -0.00089 0.00920 ITU= 1 1 0 Eigenvalues --- 0.00021 0.00037 0.00097 0.00227 0.00425 Eigenvalues --- 0.10119 0.15157 0.27329 0.53283 0.54586 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.00215105D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70219 0.29781 Iteration 1 RMS(Cart)= 0.00864341 RMS(Int)= 0.00006597 Iteration 2 RMS(Cart)= 0.00005339 RMS(Int)= 0.00001670 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001670 Iteration 1 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.05023 -0.00088 -0.00000 0.00000 -0.00000 8.05023 R2 1.81969 0.00000 0.00002 -0.00001 0.00001 1.81970 R3 1.82369 -0.00041 0.00054 -0.00050 0.00008 1.82376 R4 1.82019 0.00001 0.00006 -0.00006 -0.00000 1.82018 R5 1.82018 0.00001 0.00005 -0.00004 0.00001 1.82019 R6 6.23706 -0.00046 0.00065 0.00216 0.00285 6.23991 A1 1.83030 0.00000 -0.00011 -0.00006 -0.00018 1.83012 A2 1.83740 0.00001 0.00013 -0.00003 0.00009 1.83749 A3 2.07621 -0.00001 0.00067 0.00507 0.00576 2.08197 A4 2.08136 -0.00001 -0.00463 0.00446 -0.00017 2.08119 A5 3.01951 -0.00011 -0.00631 -0.00968 -0.01598 3.00353 A6 3.13669 0.00001 0.00476 0.00051 0.00527 3.14196 D1 1.99102 -0.00001 -0.00222 -0.00923 -0.01147 1.97955 D2 -1.97872 0.00001 -0.00544 0.00501 -0.00041 -1.97913 D3 2.38653 -0.00001 -0.00336 0.01209 0.00870 2.39523 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.019300 0.001800 NO RMS Displacement 0.008639 0.001200 NO Predicted change in Energy=-1.666182D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.110263 -0.184123 -0.849185 2 8 0 0.111660 0.179055 3.389500 3 1 0 0.960296 0.092206 3.836745 4 1 0 -0.336302 0.906669 3.834094 5 1 0 -0.621835 -0.998381 -0.899594 6 1 0 -0.005598 -0.015687 0.095315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.260000 0.000000 3 H 4.814603 0.963200 0.000000 4 H 4.813941 0.963201 1.531183 0.000000 5 H 0.962945 4.507848 5.111304 5.110631 0.000000 6 H 0.965094 3.302018 3.865604 3.865045 1.528162 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.9270486 3.0346164 3.0323230 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.6759047863 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= 78 RedAO= T EigKep= 2.44D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.004090 -0.000185 -0.003888 Rot= 1.000000 0.000056 -0.000497 -0.000545 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921892013 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0032 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 0.000071654 0.000117958 0.001331444 2 8 -0.000067749 -0.000109251 -0.001332243 3 1 0.000003724 -0.000005039 -0.000002459 4 1 -0.000005561 0.000000762 -0.000002529 5 1 -0.000000109 -0.000000752 0.000000144 6 1 -0.000001960 -0.000003678 0.000005644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001332243 RMS 0.000446176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000897582 RMS 0.000283271 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.97D-07 DEPred=-1.67D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.31D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08537 R2 -0.01507 0.55488 R3 0.11925 -0.00432 0.25456 R4 -0.00206 -0.00300 -0.00087 0.53828 R5 -0.00295 -0.00541 -0.00091 -0.00726 0.53946 R6 -0.05498 0.00038 -0.09924 -0.00199 -0.00194 A1 0.01595 0.02249 0.02286 0.00294 0.00314 A2 -0.00099 -0.00223 -0.00010 0.02701 0.02811 A3 -0.00158 -0.00235 -0.00262 -0.00231 -0.00119 A4 -0.00170 -0.00099 -0.00308 -0.00146 0.00002 A5 -0.00981 0.00001 -0.01795 -0.00009 -0.00020 A6 0.00015 0.00006 0.00009 0.00006 0.00002 D1 -0.00183 0.00083 -0.00345 -0.00063 -0.00036 D2 0.00184 -0.00086 0.00344 0.00049 0.00024 D3 -0.00063 0.00235 -0.00122 0.00146 0.00060 R6 A1 A2 A3 A4 R6 0.07302 A1 -0.00700 0.15685 A2 0.00153 -0.00132 0.08779 A3 0.00057 -0.00001 -0.01459 0.02611 A4 0.00114 -0.00071 -0.01796 0.01708 0.01617 A5 0.01316 -0.00258 0.00525 -0.00136 -0.00090 A6 -0.00012 0.00001 -0.00028 -0.00114 0.00095 D1 0.00185 -0.00148 -0.01835 0.00591 0.00540 D2 -0.00185 0.00151 0.01814 -0.00557 -0.00582 D3 0.00119 -0.00129 -0.00492 -0.01156 -0.00735 A5 A6 D1 D2 D3 A5 0.00472 A6 0.00017 0.00213 D1 -0.00112 -0.00059 0.00581 D2 0.00109 0.00022 -0.00552 0.00576 D3 0.00058 -0.00027 0.00094 -0.00091 0.00917 ITU= 0 1 1 0 Eigenvalues --- 0.00021 0.00034 0.00095 0.00212 0.00425 Eigenvalues --- 0.10100 0.15152 0.27212 0.53277 0.54586 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.54173113D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.65679 0.25197 0.09124 Iteration 1 RMS(Cart)= 0.00278579 RMS(Int)= 0.00000958 Iteration 2 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000692 Iteration 1 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.05023 -0.00090 0.00000 0.00000 0.00000 8.05023 R2 1.81970 0.00000 0.00000 -0.00000 -0.00000 1.81970 R3 1.82376 -0.00044 0.00014 -0.00013 -0.00001 1.82376 R4 1.82018 0.00000 0.00002 -0.00001 0.00000 1.82019 R5 1.82019 0.00000 0.00001 -0.00001 0.00000 1.82019 R6 6.23991 -0.00045 -0.00078 -0.00018 -0.00097 6.23894 A1 1.83012 -0.00000 0.00003 0.00002 0.00005 1.83017 A2 1.83749 0.00000 0.00001 0.00004 0.00006 1.83755 A3 2.08197 -0.00000 -0.00177 0.00024 -0.00151 2.08046 A4 2.08119 -0.00000 -0.00136 0.00008 -0.00127 2.07992 A5 3.00353 -0.00008 0.00355 0.00160 0.00515 3.00868 A6 3.14196 0.00000 -0.00035 -0.00006 -0.00041 3.14155 D1 1.97955 -0.00001 0.00326 -0.00174 0.00152 1.98107 D2 -1.97913 0.00001 -0.00153 -0.00164 -0.00317 -1.98229 D3 2.39523 -0.00000 -0.00401 0.00050 -0.00352 2.39171 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.006139 0.001800 NO RMS Displacement 0.002786 0.001200 NO Predicted change in Energy=-6.078365D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.109860 -0.183357 -0.848178 2 8 0 0.111142 0.178473 3.390671 3 1 0 0.960796 0.092832 3.836216 4 1 0 -0.335571 0.907729 3.833832 5 1 0 -0.620922 -0.997660 -0.902843 6 1 0 -0.007628 -0.018278 0.097177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.260001 0.000000 3 H 4.813121 0.963202 0.000000 4 H 4.812758 0.963202 1.531219 0.000000 5 H 0.962945 4.511482 5.113676 5.113514 0.000000 6 H 0.965090 3.301503 3.864015 3.863629 1.528187 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.9055018 3.0345703 3.0322787 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.6758311136 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= 78 RedAO= T EigKep= 2.44D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000303 0.000677 0.001442 Rot= 1.000000 -0.000108 0.000074 0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921892019 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0032 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 0.000066764 0.000110621 0.001327092 2 8 -0.000070278 -0.000114287 -0.001338325 3 1 -0.000000008 -0.000000219 -0.000000074 4 1 -0.000000028 -0.000000137 -0.000000034 5 1 0.000000208 -0.000000059 -0.000000283 6 1 0.000003342 0.000004080 0.000011624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001338325 RMS 0.000446414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000896378 RMS 0.000282927 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.18D-09 DEPred=-6.08D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.50D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08423 R2 -0.01511 0.55489 R3 0.11730 -0.00441 0.25133 R4 -0.00230 -0.00296 -0.00134 0.53838 R5 -0.00322 -0.00538 -0.00146 -0.00719 0.53951 R6 -0.05387 0.00046 -0.09741 -0.00158 -0.00153 A1 0.01588 0.02248 0.02277 0.00289 0.00309 A2 -0.00124 -0.00215 -0.00055 0.02728 0.02833 A3 -0.00113 -0.00247 -0.00164 -0.00274 -0.00154 A4 -0.00123 -0.00108 -0.00205 -0.00177 -0.00023 A5 -0.01004 0.00007 -0.01846 0.00011 -0.00002 A6 0.00019 0.00006 0.00020 0.00005 0.00002 D1 -0.00154 0.00078 -0.00285 -0.00081 -0.00051 D2 0.00159 -0.00080 0.00291 0.00069 0.00041 D3 -0.00065 0.00238 -0.00130 0.00160 0.00071 R6 A1 A2 A3 A4 R6 0.07196 A1 -0.00698 0.15685 A2 0.00208 -0.00135 0.08760 A3 0.00001 0.00014 -0.01500 0.02638 A4 0.00055 -0.00058 -0.01841 0.01737 0.01645 A5 0.01357 -0.00263 0.00524 -0.00168 -0.00126 A6 -0.00015 0.00002 -0.00036 -0.00115 0.00094 D1 0.00150 -0.00141 -0.01846 0.00603 0.00554 D2 -0.00156 0.00143 0.01832 -0.00568 -0.00594 D3 0.00122 -0.00132 -0.00485 -0.01158 -0.00739 A5 A6 D1 D2 D3 A5 0.00486 A6 0.00011 0.00212 D1 -0.00123 -0.00058 0.00585 D2 0.00123 0.00023 -0.00556 0.00580 D3 0.00062 -0.00026 0.00093 -0.00091 0.00915 ITU= 0 0 1 1 0 Eigenvalues --- 0.00021 0.00035 0.00094 0.00202 0.00421 Eigenvalues --- 0.10159 0.15141 0.26827 0.53304 0.54587 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.71103734D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.79284 0.32824 -0.10173 -0.01936 Iteration 1 RMS(Cart)= 0.00141950 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.05023 -0.00090 -0.00000 0.00000 -0.00000 8.05023 R2 1.81970 -0.00000 0.00000 0.00000 0.00000 1.81970 R3 1.82376 -0.00043 -0.00002 0.00005 0.00003 1.82378 R4 1.82019 -0.00000 -0.00000 0.00000 -0.00000 1.82019 R5 1.82019 -0.00000 -0.00000 0.00000 -0.00000 1.82019 R6 6.23894 -0.00045 0.00050 -0.00005 0.00046 6.23940 A1 1.83017 0.00000 -0.00002 -0.00000 -0.00003 1.83014 A2 1.83755 -0.00000 -0.00001 0.00002 0.00000 1.83755 A3 2.08046 0.00000 0.00097 -0.00005 0.00091 2.08137 A4 2.07992 -0.00000 0.00054 0.00005 0.00059 2.08051 A5 3.00868 -0.00009 -0.00259 -0.00001 -0.00260 3.00608 A6 3.14155 0.00000 0.00041 0.00004 0.00045 3.14201 D1 1.98107 -0.00000 -0.00156 -0.00002 -0.00158 1.97949 D2 -1.98229 0.00000 0.00096 0.00001 0.00097 -1.98133 D3 2.39171 -0.00000 0.00200 -0.00001 0.00199 2.39370 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003094 0.001800 NO RMS Displacement 0.001419 0.001200 NO Predicted change in Energy=-5.524766D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.110255 -0.183630 -0.848702 2 8 0 0.111422 0.178813 3.390058 3 1 0 0.960480 0.092343 3.836579 4 1 0 -0.335850 0.907303 3.833913 5 1 0 -0.621152 -0.998180 -0.901206 6 1 0 -0.006686 -0.016911 0.096233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.259999 0.000000 3 H 4.813989 0.963201 0.000000 4 H 4.813306 0.963201 1.531220 0.000000 5 H 0.962945 4.509648 5.112475 5.112104 0.000000 6 H 0.965103 3.301749 3.864910 3.864295 1.528183 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.9225150 3.0345895 3.0322945 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.6757992101 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= 78 RedAO= T EigKep= 2.44D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000378 -0.000193 -0.000752 Rot= 1.000000 0.000046 -0.000059 -0.000035 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921892025 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0032 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 0.000070938 0.000115721 0.001340228 2 8 -0.000069776 -0.000113951 -0.001337688 3 1 0.000000136 -0.000000224 -0.000000094 4 1 -0.000000257 -0.000000001 -0.000000060 5 1 -0.000000015 -0.000000060 0.000000044 6 1 -0.000001025 -0.000001485 -0.000002430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340228 RMS 0.000448572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000900729 RMS 0.000284268 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.60D-09 DEPred=-5.52D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.97D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08312 R2 -0.01514 0.55490 R3 0.11488 -0.00448 0.24600 R4 -0.00229 -0.00291 -0.00134 0.53860 R5 -0.00315 -0.00534 -0.00132 -0.00701 0.53966 R6 -0.05243 0.00055 -0.09430 -0.00132 -0.00137 A1 0.01573 0.02247 0.02244 0.00288 0.00309 A2 -0.00212 -0.00216 -0.00251 0.02734 0.02842 A3 -0.00131 -0.00257 -0.00194 -0.00324 -0.00197 A4 -0.00176 -0.00118 -0.00311 -0.00226 -0.00065 A5 -0.00997 0.00012 -0.01825 0.00021 0.00005 A6 -0.00001 0.00004 -0.00025 -0.00000 -0.00002 D1 -0.00154 0.00074 -0.00281 -0.00102 -0.00070 D2 0.00170 -0.00075 0.00311 0.00094 0.00062 D3 -0.00069 0.00240 -0.00137 0.00171 0.00081 R6 A1 A2 A3 A4 R6 0.07019 A1 -0.00684 0.15683 A2 0.00342 -0.00144 0.08674 A3 0.00003 0.00021 -0.01537 0.02677 A4 0.00094 -0.00055 -0.01901 0.01787 0.01699 A5 0.01342 -0.00264 0.00551 -0.00162 -0.00112 A6 0.00014 0.00001 -0.00061 -0.00118 0.00087 D1 0.00137 -0.00137 -0.01850 0.00625 0.00585 D2 -0.00159 0.00140 0.01850 -0.00588 -0.00620 D3 0.00123 -0.00135 -0.00478 -0.01155 -0.00740 A5 A6 D1 D2 D3 A5 0.00485 A6 0.00018 0.00206 D1 -0.00121 -0.00057 0.00596 D2 0.00117 0.00024 -0.00569 0.00591 D3 0.00061 -0.00025 0.00094 -0.00093 0.00912 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00020 0.00034 0.00093 0.00204 0.00413 Eigenvalues --- 0.10194 0.15126 0.26186 0.53351 0.54587 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.28293543D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.82828 0.30636 -0.13465 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00063278 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.05023 -0.00090 0.00000 0.00000 0.00000 8.05023 R2 1.81970 0.00000 -0.00000 -0.00000 -0.00000 1.81970 R3 1.82378 -0.00044 -0.00001 0.00000 -0.00000 1.82378 R4 1.82019 0.00000 0.00000 -0.00000 0.00000 1.82019 R5 1.82019 0.00000 0.00000 -0.00000 0.00000 1.82019 R6 6.23940 -0.00044 -0.00021 -0.00001 -0.00022 6.23918 A1 1.83014 -0.00000 0.00001 0.00000 0.00001 1.83015 A2 1.83755 -0.00000 0.00001 -0.00001 0.00000 1.83755 A3 2.08137 0.00000 -0.00036 -0.00000 -0.00036 2.08101 A4 2.08051 -0.00000 -0.00027 0.00004 -0.00023 2.08028 A5 3.00608 -0.00008 0.00114 0.00004 0.00118 3.00726 A6 3.14201 -0.00000 -0.00013 -0.00001 -0.00014 3.14186 D1 1.97949 -0.00000 0.00048 -0.00001 0.00046 1.97995 D2 -1.98133 0.00000 -0.00059 0.00001 -0.00058 -1.98190 D3 2.39370 -0.00000 -0.00082 0.00003 -0.00079 2.39291 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001412 0.001800 YES RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-4.241524D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.26 -DE/DX = -0.0009 ! ! R2 R(1,5) 0.9629 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9651 -DE/DX = -0.0004 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.3017 -DE/DX = -0.0004 ! ! A1 A(5,1,6) 104.8594 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2841 -DE/DX = 0.0 ! ! A3 A(3,2,6) 119.2537 -DE/DX = 0.0 ! ! A4 A(4,2,6) 119.2046 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 172.2357 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0236 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 113.4163 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -113.5217 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 137.149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01138799 RMS(Int)= 0.00841839 Iteration 2 RMS(Cart)= 0.00002450 RMS(Int)= 0.00841838 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00841838 Iteration 1 RMS(Cart)= 0.00376159 RMS(Int)= 0.00278455 Iteration 2 RMS(Cart)= 0.00124372 RMS(Int)= 0.00307738 Iteration 3 RMS(Cart)= 0.00041137 RMS(Int)= 0.00328537 Iteration 4 RMS(Cart)= 0.00013608 RMS(Int)= 0.00336365 Iteration 5 RMS(Cart)= 0.00004501 RMS(Int)= 0.00339048 Iteration 6 RMS(Cart)= 0.00001489 RMS(Int)= 0.00339946 Iteration 7 RMS(Cart)= 0.00000493 RMS(Int)= 0.00340244 Iteration 8 RMS(Cart)= 0.00000163 RMS(Int)= 0.00340343 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00340375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.111929 -0.186417 -0.864992 2 8 0 0.112897 0.181309 3.403301 3 1 0 0.962593 0.095604 3.848753 4 1 0 -0.333797 0.910675 3.846298 5 1 0 -0.622699 -1.000762 -0.921738 6 1 0 -0.009107 -0.020670 0.095254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.290000 0.000000 3 H 4.842884 0.963201 0.000000 4 H 4.842426 0.963202 1.531331 0.000000 5 H 0.962945 4.543606 5.145168 5.145020 0.000000 6 H 0.979855 3.316453 3.878979 3.878552 1.539918 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.0644007 2.9933846 2.9911207 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.5259409728 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= 78 RedAO= T EigKep= 2.50D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000774 -0.001317 -0.002017 Rot= 1.000000 0.000219 -0.000125 0.000014 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921616962 A.U. after 8 cycles NFock= 8 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 0.001856016 0.002986785 0.014588243 2 8 -0.000074471 -0.000121754 -0.001345363 3 1 -0.000011003 0.000013208 0.000010913 4 1 0.000016586 -0.000004138 0.000010796 5 1 -0.000089134 -0.000141365 0.000423018 6 1 -0.001697993 -0.002732735 -0.013687608 ------------------------------------------------------------------- Cartesian Forces: Max 0.014588243 RMS 0.004858682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009886988 RMS 0.003129751 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 0.08312 R2 -0.01514 0.55490 R3 0.11488 -0.00448 0.24600 R4 -0.00229 -0.00291 -0.00134 0.53860 R5 -0.00315 -0.00534 -0.00132 -0.00701 0.53966 R6 -0.05243 0.00055 -0.09430 -0.00132 -0.00137 A1 0.01573 0.02247 0.02244 0.00288 0.00309 A2 -0.00212 -0.00216 -0.00251 0.02734 0.02842 A3 -0.00131 -0.00257 -0.00194 -0.00324 -0.00197 A4 -0.00176 -0.00118 -0.00311 -0.00226 -0.00065 A5 -0.00997 0.00012 -0.01825 0.00021 0.00005 A6 -0.00001 0.00004 -0.00025 -0.00000 -0.00002 D1 -0.00154 0.00074 -0.00281 -0.00102 -0.00070 D2 0.00170 -0.00075 0.00311 0.00094 0.00062 D3 -0.00069 0.00240 -0.00137 0.00171 0.00081 R6 A1 A2 A3 A4 R6 0.07019 A1 -0.00684 0.15683 A2 0.00342 -0.00144 0.08674 A3 0.00003 0.00021 -0.01537 0.02677 A4 0.00094 -0.00055 -0.01901 0.01787 0.01699 A5 0.01342 -0.00264 0.00551 -0.00162 -0.00112 A6 0.00014 0.00001 -0.00061 -0.00118 0.00087 D1 0.00137 -0.00137 -0.01850 0.00625 0.00585 D2 -0.00159 0.00140 0.01850 -0.00588 -0.00620 D3 0.00123 -0.00135 -0.00478 -0.01155 -0.00740 A5 A6 D1 D2 D3 A5 0.00485 A6 0.00018 0.00206 D1 -0.00121 -0.00057 0.00596 D2 0.00117 0.00024 -0.00569 0.00591 D3 0.00061 -0.00025 0.00094 -0.00093 0.00912 ITU= 0 Eigenvalues --- 0.00020 0.00034 0.00093 0.00204 0.00413 Eigenvalues --- 0.10194 0.15126 0.26172 0.53351 0.54587 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.93521712D-04 EMin= 2.00843070D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01685100 RMS(Int)= 0.00022621 Iteration 2 RMS(Cart)= 0.00022194 RMS(Int)= 0.00007150 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007150 Iteration 1 RMS(Cart)= 0.00003249 RMS(Int)= 0.00002365 Iteration 2 RMS(Cart)= 0.00001071 RMS(Int)= 0.00002613 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00002789 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00002855 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00002878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.10692 -0.00552 0.00000 0.00000 0.00000 8.10692 R2 1.81970 0.00014 0.00000 0.00001 0.00001 1.81972 R3 1.85166 -0.00989 0.00000 -0.02800 -0.02776 1.82389 R4 1.82019 -0.00001 0.00000 0.00001 0.00001 1.82019 R5 1.82019 -0.00001 0.00000 0.00001 0.00001 1.82020 R6 6.26719 0.00418 0.00000 0.03295 0.03319 6.30038 A1 1.83016 -0.00079 0.00000 -0.00009 -0.00009 1.83007 A2 1.83774 0.00004 0.00000 -0.00021 -0.00021 1.83754 A3 2.08097 -0.00000 0.00000 0.00331 0.00331 2.08428 A4 2.08038 0.00005 0.00000 0.00142 0.00142 2.08180 A5 3.01240 0.00075 0.00000 -0.02754 -0.02749 2.98491 A6 3.14186 -0.00000 0.00000 -0.00207 -0.00207 3.13979 D1 1.98023 0.00010 0.00000 0.00437 0.00438 1.98461 D2 -1.98219 -0.00010 0.00000 0.01616 0.01615 -1.96603 D3 2.39317 0.00009 0.00000 0.00624 0.00625 2.39942 Item Value Threshold Converged? Maximum Force 0.007173 0.000450 NO RMS Force 0.002692 0.000300 NO Maximum Displacement 0.038958 0.001800 NO RMS Displacement 0.016810 0.001200 NO Predicted change in Energy=-1.971501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.111657 -0.190468 -0.866604 2 8 0 0.114111 0.181149 3.401302 3 1 0 0.961225 0.094640 3.851501 4 1 0 -0.337736 0.905388 3.847485 5 1 0 -0.628506 -1.002213 -0.901447 6 1 0 0.000521 -0.008759 0.074638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.290000 0.000000 3 H 4.846945 0.963206 0.000000 4 H 4.845065 0.963207 1.531218 0.000000 5 H 0.962952 4.523879 5.130385 5.125998 0.000000 6 H 0.965163 3.334016 3.898505 3.896724 1.528191 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.4729915 2.9936394 2.9914674 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.5897855957 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= 78 RedAO= T EigKep= 2.46D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000775 -0.004535 -0.002391 Rot= 1.000000 0.000341 -0.000041 0.000237 Ang= 0.05 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921816786 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0032 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 0.000093726 0.000171791 0.001414290 2 8 -0.000063228 -0.000089131 -0.001295355 3 1 -0.000009866 -0.000002696 0.000001130 4 1 0.000006719 -0.000010793 0.000006407 5 1 0.000001384 -0.000004845 0.000007240 6 1 -0.000028736 -0.000064327 -0.000133713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414290 RMS 0.000456535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000911545 RMS 0.000289149 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= -2.00D-04 DEPred=-1.97D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-02 DXNew= 4.7036D-01 1.6334D-01 Trust test= 1.01D+00 RLast= 5.44D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08227 R2 -0.01510 0.55490 R3 0.11323 -0.00441 0.24283 R4 -0.00239 -0.00291 -0.00154 0.53860 R5 -0.00326 -0.00534 -0.00153 -0.00701 0.53966 R6 -0.05206 0.00053 -0.09363 -0.00122 -0.00127 A1 0.01555 0.02248 0.02209 0.00286 0.00307 A2 -0.00119 -0.00219 -0.00061 0.02734 0.02842 A3 -0.00036 -0.00260 -0.00003 -0.00324 -0.00197 A4 -0.00078 -0.00121 -0.00113 -0.00226 -0.00065 A5 -0.00952 0.00010 -0.01734 0.00023 0.00007 A6 0.00009 0.00004 -0.00005 -0.00000 -0.00002 D1 -0.00124 0.00073 -0.00221 -0.00101 -0.00069 D2 0.00125 -0.00074 0.00219 0.00094 0.00062 D3 -0.00094 0.00241 -0.00190 0.00171 0.00081 R6 A1 A2 A3 A4 R6 0.07029 A1 -0.00674 0.15679 A2 0.00250 -0.00128 0.08670 A3 -0.00090 0.00037 -0.01539 0.02676 A4 -0.00002 -0.00039 -0.01904 0.01785 0.01696 A5 0.01305 -0.00255 0.00534 -0.00179 -0.00129 A6 0.00004 0.00003 -0.00061 -0.00118 0.00087 D1 0.00109 -0.00132 -0.01853 0.00622 0.00582 D2 -0.00115 0.00132 0.01853 -0.00585 -0.00617 D3 0.00150 -0.00140 -0.00479 -0.01157 -0.00741 A5 A6 D1 D2 D3 A5 0.00471 A6 0.00016 0.00206 D1 -0.00127 -0.00057 0.00595 D2 0.00126 0.00025 -0.00567 0.00589 D3 0.00065 -0.00025 0.00094 -0.00093 0.00913 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00020 0.00034 0.00093 0.00205 0.00413 Eigenvalues --- 0.10194 0.15126 0.25989 0.53352 0.54587 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.34195682D-07 EMin= 2.00930106D-04 Quartic linear search produced a step of 0.00769. Iteration 1 RMS(Cart)= 0.01008737 RMS(Int)= 0.00009573 Iteration 2 RMS(Cart)= 0.00007282 RMS(Int)= 0.00004347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004347 Iteration 1 RMS(Cart)= 0.00001961 RMS(Int)= 0.00001446 Iteration 2 RMS(Cart)= 0.00000648 RMS(Int)= 0.00001598 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00001706 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.10692 -0.00091 0.00000 0.00000 -0.00000 8.10692 R2 1.81972 0.00000 0.00000 -0.00001 -0.00001 1.81970 R3 1.82389 -0.00052 -0.00021 -0.00030 -0.00037 1.82352 R4 1.82019 -0.00001 0.00000 -0.00002 -0.00002 1.82017 R5 1.82020 -0.00001 0.00000 -0.00002 -0.00002 1.82018 R6 6.30038 -0.00038 0.00026 -0.00422 -0.00382 6.29656 A1 1.83007 -0.00001 -0.00000 0.00019 0.00019 1.83026 A2 1.83754 -0.00001 -0.00000 -0.00013 -0.00013 1.83741 A3 2.08428 -0.00000 0.00003 0.00077 0.00080 2.08507 A4 2.08180 0.00001 0.00001 0.00143 0.00144 2.08324 A5 2.98491 -0.00004 -0.00021 0.02040 0.02021 3.00512 A6 3.13979 0.00001 -0.00002 0.00184 0.00182 3.14160 D1 1.98461 -0.00001 0.00003 -0.00632 -0.00628 1.97833 D2 -1.96603 0.00000 0.00012 -0.00853 -0.00841 -1.97444 D3 2.39942 0.00001 0.00005 0.00249 0.00254 2.40196 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.025135 0.001800 NO RMS Displacement 0.010100 0.001200 NO Predicted change in Energy=-3.875611D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.111797 -0.187239 -0.864392 2 8 0 0.114427 0.182871 3.403621 3 1 0 0.961850 0.094998 3.852946 4 1 0 -0.335163 0.908685 3.849502 5 1 0 -0.624244 -1.000949 -0.914748 6 1 0 -0.007114 -0.018629 0.079946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.289999 0.000000 3 H 4.846201 0.963194 0.000000 4 H 4.844765 0.963196 1.531124 0.000000 5 H 0.962945 4.538213 5.142733 5.140851 0.000000 6 H 0.964968 3.331995 3.897093 3.895777 1.528142 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.2889062 2.9926583 2.9903674 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.5883828213 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= 78 RedAO= T EigKep= 2.46D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000199 0.004052 0.002999 Rot= 1.000000 -0.000152 -0.000061 -0.000206 Ang= -0.03 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921817163 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0032 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 0.000056815 0.000098518 0.001228890 2 8 -0.000069762 -0.000106777 -0.001283286 3 1 0.000007962 -0.000008051 -0.000003808 4 1 -0.000008481 0.000002109 -0.000002653 5 1 -0.000000406 -0.000002727 -0.000001245 6 1 0.000013872 0.000016928 0.000062103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283286 RMS 0.000421028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847112 RMS 0.000267663 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.77D-07 DEPred=-3.88D-07 R= 9.73D-01 Trust test= 9.73D-01 RLast= 2.34D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08538 R2 -0.01500 0.55489 R3 0.11983 -0.00419 0.25683 R4 -0.00171 -0.00290 -0.00012 0.53873 R5 -0.00271 -0.00532 -0.00037 -0.00691 0.53974 R6 -0.05559 0.00045 -0.10116 -0.00196 -0.00189 A1 0.01618 0.02250 0.02342 0.00300 0.00318 A2 -0.00036 -0.00219 0.00117 0.02750 0.02855 A3 -0.00106 -0.00258 -0.00155 -0.00336 -0.00209 A4 -0.00156 -0.00124 -0.00278 -0.00241 -0.00077 A5 -0.01120 -0.00000 -0.02079 -0.00013 -0.00020 A6 0.00007 0.00002 -0.00006 -0.00001 -0.00002 D1 -0.00155 0.00074 -0.00289 -0.00107 -0.00075 D2 0.00162 -0.00074 0.00298 0.00101 0.00068 D3 -0.00113 0.00238 -0.00224 0.00166 0.00078 R6 A1 A2 A3 A4 R6 0.07422 A1 -0.00748 0.15692 A2 0.00160 -0.00111 0.08689 A3 -0.00021 0.00021 -0.01551 0.02676 A4 0.00087 -0.00054 -0.01923 0.01803 0.01713 A5 0.01508 -0.00284 0.00484 -0.00123 -0.00093 A6 0.00011 0.00004 -0.00065 -0.00110 0.00086 D1 0.00140 -0.00140 -0.01859 0.00623 0.00590 D2 -0.00155 0.00140 0.01861 -0.00591 -0.00626 D3 0.00177 -0.00141 -0.00487 -0.01143 -0.00738 A5 A6 D1 D2 D3 A5 0.00524 A6 0.00006 0.00202 D1 -0.00102 -0.00054 0.00595 D2 0.00103 0.00023 -0.00570 0.00593 D3 0.00059 -0.00030 0.00100 -0.00096 0.00907 ITU= 0 1 0 Eigenvalues --- 0.00020 0.00034 0.00093 0.00201 0.00401 Eigenvalues --- 0.10226 0.15145 0.27670 0.53379 0.54588 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.54662545D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80517 0.19483 Iteration 1 RMS(Cart)= 0.00381600 RMS(Int)= 0.00001330 Iteration 2 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.10692 -0.00085 0.00000 0.00000 0.00000 8.10693 R2 1.81970 0.00000 0.00000 0.00001 0.00001 1.81971 R3 1.82352 -0.00038 0.00007 0.00005 0.00011 1.82363 R4 1.82017 0.00001 0.00000 -0.00000 0.00000 1.82017 R5 1.82018 0.00000 0.00000 -0.00000 -0.00000 1.82018 R6 6.29656 -0.00045 0.00074 0.00054 0.00127 6.29783 A1 1.83026 0.00000 -0.00004 -0.00005 -0.00008 1.83017 A2 1.83741 0.00001 0.00003 0.00005 0.00007 1.83748 A3 2.08507 -0.00001 -0.00016 0.00173 0.00157 2.08665 A4 2.08324 -0.00000 -0.00028 0.00236 0.00208 2.08532 A5 3.00512 -0.00009 -0.00394 -0.00304 -0.00698 2.99814 A6 3.14160 0.00000 -0.00035 0.00068 0.00032 3.14193 D1 1.97833 -0.00001 0.00122 -0.00655 -0.00534 1.97299 D2 -1.97444 0.00001 0.00164 -0.00041 0.00123 -1.97321 D3 2.40196 -0.00001 -0.00049 0.00513 0.00464 2.40660 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.008418 0.001800 NO RMS Displacement 0.003817 0.001200 NO Predicted change in Energy=-2.517374D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.112802 -0.188002 -0.865744 2 8 0 0.114789 0.183914 3.402041 3 1 0 0.960933 0.093273 3.853228 4 1 0 -0.335570 0.907851 3.850191 5 1 0 -0.624333 -1.002632 -0.910293 6 1 0 -0.005060 -0.014666 0.077453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.290000 0.000000 3 H 4.847753 0.963195 0.000000 4 H 4.846706 0.963196 1.531165 0.000000 5 H 0.962950 4.533257 5.138599 5.137659 0.000000 6 H 0.965025 3.332669 3.898880 3.897926 1.528142 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.3032311 2.9927318 2.9904364 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.5882254991 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= 78 RedAO= T EigKep= 2.46D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001019 -0.000531 -0.001940 Rot= 1.000000 0.000139 -0.000116 -0.000040 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921817192 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0032 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 0.000068814 0.000113834 0.001284418 2 8 -0.000067898 -0.000108674 -0.001284921 3 1 0.000002896 -0.000003503 -0.000002009 4 1 -0.000003803 0.000000563 -0.000001404 5 1 -0.000000019 -0.000000626 -0.000000356 6 1 0.000000008 -0.000001593 0.000004273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284921 RMS 0.000430434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000865667 RMS 0.000273142 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.87D-08 DEPred=-2.52D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.04D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08577 R2 -0.01524 0.55486 R3 0.12052 -0.00471 0.25793 R4 -0.00222 -0.00298 -0.00126 0.53854 R5 -0.00308 -0.00539 -0.00121 -0.00704 0.53965 R6 -0.05572 0.00068 -0.10129 -0.00142 -0.00149 A1 0.01620 0.02246 0.02343 0.00293 0.00314 A2 -0.00148 -0.00239 -0.00135 0.02709 0.02827 A3 0.00006 -0.00241 0.00093 -0.00301 -0.00185 A4 -0.00113 -0.00118 -0.00183 -0.00230 -0.00069 A5 -0.01133 0.00008 -0.02097 0.00012 -0.00001 A6 -0.00018 -0.00002 -0.00061 -0.00011 -0.00009 D1 -0.00118 0.00081 -0.00205 -0.00090 -0.00062 D2 0.00135 -0.00078 0.00239 0.00090 0.00060 D3 -0.00148 0.00234 -0.00300 0.00159 0.00074 R6 A1 A2 A3 A4 R6 0.07408 A1 -0.00744 0.15694 A2 0.00280 -0.00122 0.08606 A3 -0.00141 0.00032 -0.01480 0.02615 A4 0.00041 -0.00051 -0.01903 0.01785 0.01709 A5 0.01518 -0.00281 0.00543 -0.00176 -0.00116 A6 0.00037 -0.00000 -0.00086 -0.00091 0.00092 D1 0.00100 -0.00134 -0.01821 0.00590 0.00579 D2 -0.00127 0.00136 0.01837 -0.00570 -0.00619 D3 0.00213 -0.00144 -0.00500 -0.01132 -0.00736 A5 A6 D1 D2 D3 A5 0.00525 A6 0.00015 0.00197 D1 -0.00118 -0.00045 0.00581 D2 0.00115 0.00018 -0.00560 0.00587 D3 0.00075 -0.00034 0.00108 -0.00101 0.00906 ITU= 0 0 1 0 Eigenvalues --- 0.00020 0.00034 0.00093 0.00193 0.00383 Eigenvalues --- 0.10087 0.15148 0.27764 0.53335 0.54587 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.67592119D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.73795 0.31680 -0.05475 Iteration 1 RMS(Cart)= 0.00139476 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 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 8.10693 -0.00087 -0.00000 0.00000 -0.00000 8.10692 R2 1.81971 0.00000 -0.00000 0.00000 0.00000 1.81971 R3 1.82363 -0.00042 -0.00005 0.00006 0.00001 1.82364 R4 1.82017 0.00000 -0.00000 0.00000 0.00000 1.82018 R5 1.82018 0.00000 -0.00000 0.00000 0.00000 1.82018 R6 6.29783 -0.00043 -0.00054 0.00002 -0.00053 6.29730 A1 1.83017 0.00000 0.00003 -0.00000 0.00003 1.83020 A2 1.83748 0.00000 -0.00003 0.00008 0.00006 1.83753 A3 2.08665 -0.00000 -0.00037 -0.00053 -0.00090 2.08575 A4 2.08532 -0.00000 -0.00047 0.00003 -0.00044 2.08488 A5 2.99814 -0.00008 0.00294 -0.00037 0.00257 3.00071 A6 3.14193 0.00000 0.00002 0.00002 0.00003 3.14196 D1 1.97299 -0.00001 0.00105 -0.00048 0.00057 1.97357 D2 -1.97321 0.00001 -0.00078 -0.00092 -0.00171 -1.97491 D3 2.40660 -0.00000 -0.00108 -0.00070 -0.00178 2.40482 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003090 0.001800 NO RMS Displacement 0.001395 0.001200 NO Predicted change in Energy=-4.171522D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.112640 -0.187592 -0.865253 2 8 0 0.114480 0.183679 3.402613 3 1 0 0.961175 0.093542 3.852866 4 1 0 -0.335192 0.908400 3.850185 5 1 0 -0.623846 -1.002308 -0.911928 6 1 0 -0.006020 -0.015982 0.078392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.290000 0.000000 3 H 4.846933 0.963196 0.000000 4 H 4.846244 0.963196 1.531198 0.000000 5 H 0.962950 4.535080 5.139693 5.139246 0.000000 6 H 0.965030 3.332390 3.897963 3.897340 1.528163 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.2962153 2.9927073 2.9904112 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.5881466900 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= 78 RedAO= T EigKep= 2.46D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000094 0.000380 0.000703 Rot= 1.000000 -0.000052 0.000037 0.000003 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921817196 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0032 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 0.000068001 0.000111302 0.001288944 2 8 -0.000069375 -0.000113167 -0.001290109 3 1 -0.000000281 0.000000760 0.000000490 4 1 0.000000793 0.000000060 0.000000696 5 1 0.000000174 0.000000142 -0.000000020 6 1 0.000000689 0.000000903 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290109 RMS 0.000432075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000867548 RMS 0.000273750 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.23D-09 DEPred=-4.17D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.78D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08519 R2 -0.01503 0.55489 R3 0.11935 -0.00436 0.25559 R4 -0.00212 -0.00297 -0.00110 0.53845 R5 -0.00306 -0.00539 -0.00120 -0.00713 0.53956 R6 -0.05525 0.00047 -0.10034 -0.00159 -0.00156 A1 0.01607 0.02247 0.02320 0.00294 0.00314 A2 -0.00072 -0.00226 -0.00001 0.02709 0.02822 A3 -0.00083 -0.00248 -0.00074 -0.00312 -0.00192 A4 -0.00186 -0.00132 -0.00320 -0.00265 -0.00096 A5 -0.01108 0.00011 -0.02052 0.00007 -0.00006 A6 -0.00011 -0.00003 -0.00050 -0.00019 -0.00016 D1 -0.00156 0.00073 -0.00272 -0.00097 -0.00065 D2 0.00170 -0.00070 0.00301 0.00102 0.00068 D3 -0.00108 0.00234 -0.00223 0.00166 0.00080 R6 A1 A2 A3 A4 R6 0.07370 A1 -0.00733 0.15694 A2 0.00193 -0.00112 0.08662 A3 -0.00049 0.00016 -0.01536 0.02653 A4 0.00109 -0.00065 -0.02004 0.01846 0.01752 A5 0.01489 -0.00280 0.00546 -0.00179 -0.00136 A6 0.00027 -0.00001 -0.00100 -0.00084 0.00085 D1 0.00141 -0.00137 -0.01856 0.00615 0.00613 D2 -0.00162 0.00140 0.01882 -0.00600 -0.00649 D3 0.00176 -0.00136 -0.00484 -0.01135 -0.00742 A5 A6 D1 D2 D3 A5 0.00525 A6 0.00010 0.00192 D1 -0.00125 -0.00044 0.00600 D2 0.00125 0.00019 -0.00579 0.00605 D3 0.00074 -0.00035 0.00103 -0.00096 0.00901 ITU= 0 0 0 1 0 Eigenvalues --- 0.00020 0.00033 0.00093 0.00197 0.00357 Eigenvalues --- 0.10292 0.15150 0.27506 0.53324 0.54587 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.18230211D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.80844 0.26742 -0.07960 0.00374 Iteration 1 RMS(Cart)= 0.00058379 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000015 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 8.10692 -0.00087 0.00000 0.00000 0.00000 8.10693 R2 1.81971 -0.00000 0.00000 -0.00000 0.00000 1.81971 R3 1.82364 -0.00043 0.00001 -0.00001 -0.00000 1.82364 R4 1.82018 -0.00000 0.00000 0.00000 0.00000 1.82018 R5 1.82018 -0.00000 0.00000 0.00000 0.00000 1.82018 R6 6.29730 -0.00043 0.00021 0.00000 0.00022 6.29752 A1 1.83020 0.00000 -0.00001 0.00000 -0.00001 1.83019 A2 1.83753 -0.00000 -0.00000 -0.00000 -0.00001 1.83752 A3 2.08575 0.00000 0.00029 -0.00009 0.00020 2.08595 A4 2.08488 -0.00000 0.00024 0.00013 0.00036 2.08524 A5 3.00071 -0.00009 -0.00110 0.00001 -0.00108 2.99962 A6 3.14196 0.00000 0.00001 -0.00007 -0.00006 3.14190 D1 1.97357 -0.00000 -0.00049 -0.00000 -0.00049 1.97307 D2 -1.97491 0.00000 0.00045 0.00004 0.00049 -1.97442 D3 2.40482 -0.00000 0.00068 -0.00001 0.00067 2.40550 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001303 0.001800 YES RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-3.731894D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.29 -DE/DX = -0.0009 ! ! R2 R(1,5) 0.9629 -DE/DX = 0.0 ! ! R3 R(1,6) 0.965 -DE/DX = -0.0004 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.3324 -DE/DX = -0.0004 ! ! A1 A(5,1,6) 104.8627 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2828 -DE/DX = 0.0 ! ! A3 A(3,2,6) 119.5045 -DE/DX = 0.0 ! ! A4 A(4,2,6) 119.4547 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 171.9279 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0208 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 113.077 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -113.1543 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 137.7861 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01144641 RMS(Int)= 0.00841429 Iteration 2 RMS(Cart)= 0.00002600 RMS(Int)= 0.00841428 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00841428 Iteration 1 RMS(Cart)= 0.00377712 RMS(Int)= 0.00278071 Iteration 2 RMS(Cart)= 0.00124766 RMS(Int)= 0.00307300 Iteration 3 RMS(Cart)= 0.00041228 RMS(Int)= 0.00328041 Iteration 4 RMS(Cart)= 0.00013625 RMS(Int)= 0.00335839 Iteration 5 RMS(Cart)= 0.00004503 RMS(Int)= 0.00338510 Iteration 6 RMS(Cart)= 0.00001488 RMS(Int)= 0.00339402 Iteration 7 RMS(Cart)= 0.00000492 RMS(Int)= 0.00339698 Iteration 8 RMS(Cart)= 0.00000163 RMS(Int)= 0.00339796 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00339829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.114503 -0.190678 -0.881934 2 8 0 0.116140 0.186468 3.415386 3 1 0 0.963069 0.096463 3.865226 4 1 0 -0.333378 0.911400 3.862772 5 1 0 -0.625667 -1.005266 -0.931243 6 1 0 -0.007702 -0.018649 0.076669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.320000 0.000000 3 H 4.876386 0.963196 0.000000 4 H 4.875932 0.963196 1.531308 0.000000 5 H 0.962950 4.567679 5.171460 5.171230 0.000000 6 H 0.979755 3.347304 3.912648 3.912241 1.539863 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.4526822 2.9523573 2.9500903 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.4395255083 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= 78 RedAO= T EigKep= 2.52D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000913 -0.001535 -0.002586 Rot= 1.000000 0.000261 -0.000152 0.000014 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921545635 A.U. after 8 cycles NFock= 8 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 0.001907386 0.003067490 0.014492492 2 8 -0.000073388 -0.000119947 -0.001296969 3 1 -0.000011386 0.000013783 0.000011205 4 1 0.000017257 -0.000004281 0.000011134 5 1 -0.000087196 -0.000138236 0.000423622 6 1 -0.001752672 -0.002818810 -0.013641485 ------------------------------------------------------------------- Cartesian Forces: Max 0.014492492 RMS 0.004842500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009865587 RMS 0.003120783 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 0.08519 R2 -0.01503 0.55489 R3 0.11935 -0.00436 0.25559 R4 -0.00212 -0.00297 -0.00110 0.53845 R5 -0.00306 -0.00539 -0.00120 -0.00713 0.53956 R6 -0.05525 0.00047 -0.10034 -0.00159 -0.00156 A1 0.01607 0.02247 0.02320 0.00294 0.00314 A2 -0.00072 -0.00226 -0.00001 0.02709 0.02822 A3 -0.00083 -0.00248 -0.00074 -0.00312 -0.00192 A4 -0.00186 -0.00132 -0.00320 -0.00265 -0.00096 A5 -0.01108 0.00011 -0.02052 0.00007 -0.00006 A6 -0.00011 -0.00003 -0.00050 -0.00019 -0.00016 D1 -0.00156 0.00073 -0.00272 -0.00097 -0.00065 D2 0.00170 -0.00070 0.00301 0.00102 0.00068 D3 -0.00108 0.00234 -0.00223 0.00166 0.00080 R6 A1 A2 A3 A4 R6 0.07370 A1 -0.00733 0.15694 A2 0.00193 -0.00112 0.08662 A3 -0.00049 0.00016 -0.01536 0.02653 A4 0.00109 -0.00065 -0.02004 0.01846 0.01752 A5 0.01489 -0.00280 0.00546 -0.00179 -0.00136 A6 0.00027 -0.00001 -0.00100 -0.00084 0.00085 D1 0.00141 -0.00137 -0.01856 0.00615 0.00613 D2 -0.00162 0.00140 0.01882 -0.00600 -0.00649 D3 0.00176 -0.00136 -0.00484 -0.01135 -0.00742 A5 A6 D1 D2 D3 A5 0.00525 A6 0.00010 0.00192 D1 -0.00125 -0.00044 0.00600 D2 0.00125 0.00019 -0.00579 0.00605 D3 0.00074 -0.00035 0.00103 -0.00096 0.00901 ITU= 0 Eigenvalues --- 0.00020 0.00033 0.00093 0.00198 0.00357 Eigenvalues --- 0.10292 0.15150 0.27497 0.53324 0.54587 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.74475095D-04 EMin= 1.97285550D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01517636 RMS(Int)= 0.00016226 Iteration 2 RMS(Cart)= 0.00015918 RMS(Int)= 0.00006106 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006106 Iteration 1 RMS(Cart)= 0.00002535 RMS(Int)= 0.00001840 Iteration 2 RMS(Cart)= 0.00000836 RMS(Int)= 0.00002033 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00002169 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00002221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.16362 -0.00547 0.00000 0.00000 -0.00000 8.16362 R2 1.81971 0.00014 0.00000 0.00004 0.00004 1.81975 R3 1.85147 -0.00987 0.00000 -0.02669 -0.02651 1.82496 R4 1.82018 -0.00001 0.00000 0.00001 0.00001 1.82018 R5 1.82018 -0.00001 0.00000 0.00001 0.00001 1.82019 R6 6.32549 0.00419 0.00000 0.03132 0.03151 6.35699 A1 1.83019 -0.00079 0.00000 -0.00010 -0.00010 1.83009 A2 1.83772 0.00004 0.00000 0.00026 0.00027 1.83799 A3 2.08591 -0.00000 0.00000 0.00422 0.00418 2.09010 A4 2.08535 0.00005 0.00000 -0.01230 -0.01230 2.07304 A5 3.00506 0.00080 0.00000 -0.02439 -0.02436 2.98069 A6 3.14189 -0.00000 0.00000 -0.00204 -0.00204 3.13985 D1 1.97337 0.00011 0.00000 0.00991 0.00996 1.98333 D2 -1.97472 -0.00011 0.00000 0.00514 0.00509 -1.96963 D3 2.40577 0.00010 0.00000 -0.00587 -0.00581 2.39997 Item Value Threshold Converged? Maximum Force 0.007180 0.000450 NO RMS Force 0.002691 0.000300 NO Maximum Displacement 0.035427 0.001800 NO RMS Displacement 0.015157 0.001200 NO Predicted change in Energy=-1.875686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.115311 -0.192671 -0.881569 2 8 0 0.117295 0.181179 3.415933 3 1 0 0.962522 0.097011 3.870092 4 1 0 -0.336335 0.908294 3.855572 5 1 0 -0.629778 -1.006106 -0.912496 6 1 0 -0.000433 -0.007968 0.059343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.319999 0.000000 3 H 4.880975 0.963199 0.000000 4 H 4.868416 0.963202 1.531476 0.000000 5 H 0.962969 4.550062 5.159984 5.146407 0.000000 6 H 0.965726 3.363976 3.931935 3.919658 1.528668 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.0944150 2.9532647 2.9512207 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.5022875162 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= 78 RedAO= T EigKep= 2.47D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000788 -0.003466 0.000607 Rot= 1.000000 -0.000263 -0.000198 -0.000354 Ang= -0.06 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921743746 A.U. after 9 cycles NFock= 9 Conv=0.93D-09 -V/T= 2.0032 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 0.000165725 0.000304165 0.001960358 2 8 -0.000086325 -0.000103553 -0.001306020 3 1 -0.000031042 0.000028163 0.000019718 4 1 0.000047543 -0.000017828 0.000042190 5 1 0.000006070 -0.000001951 0.000023724 6 1 -0.000101969 -0.000208996 -0.000739970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001960358 RMS 0.000591401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001087088 RMS 0.000373141 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= -1.98D-04 DEPred=-1.88D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 4.7036D-01 1.5359D-01 Trust test= 1.06D+00 RLast= 5.12D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08198 R2 -0.01506 0.55489 R3 0.11295 -0.00441 0.24283 R4 -0.00237 -0.00296 -0.00162 0.53845 R5 -0.00327 -0.00538 -0.00162 -0.00713 0.53956 R6 -0.05185 0.00049 -0.09355 -0.00134 -0.00136 A1 0.01552 0.02247 0.02210 0.00290 0.00310 A2 -0.00104 -0.00225 -0.00066 0.02710 0.02822 A3 -0.00035 -0.00250 0.00023 -0.00312 -0.00192 A4 -0.00074 -0.00135 -0.00092 -0.00265 -0.00096 A5 -0.00988 0.00009 -0.01812 0.00012 -0.00002 A6 0.00012 -0.00004 -0.00002 -0.00019 -0.00016 D1 -0.00131 0.00073 -0.00220 -0.00096 -0.00065 D2 0.00129 -0.00069 0.00217 0.00102 0.00067 D3 -0.00096 0.00234 -0.00200 0.00166 0.00080 R6 A1 A2 A3 A4 R6 0.07012 A1 -0.00674 0.15685 A2 0.00224 -0.00117 0.08663 A3 -0.00096 0.00024 -0.01537 0.02652 A4 -0.00002 -0.00046 -0.02006 0.01846 0.01750 A5 0.01366 -0.00259 0.00551 -0.00188 -0.00157 A6 0.00004 0.00003 -0.00101 -0.00084 0.00085 D1 0.00115 -0.00133 -0.01856 0.00614 0.00610 D2 -0.00120 0.00133 0.01882 -0.00599 -0.00646 D3 0.00164 -0.00134 -0.00484 -0.01136 -0.00744 A5 A6 D1 D2 D3 A5 0.00492 A6 0.00006 0.00192 D1 -0.00132 -0.00045 0.00598 D2 0.00134 0.00020 -0.00578 0.00603 D3 0.00071 -0.00036 0.00103 -0.00095 0.00901 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00020 0.00034 0.00092 0.00199 0.00358 Eigenvalues --- 0.10293 0.15130 0.26014 0.53325 0.54587 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.68276742D-06 EMin= 1.97382559D-04 Quartic linear search produced a step of 0.05090. Iteration 1 RMS(Cart)= 0.01408738 RMS(Int)= 0.00016556 Iteration 2 RMS(Cart)= 0.00013006 RMS(Int)= 0.00007915 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007915 Iteration 1 RMS(Cart)= 0.00003368 RMS(Int)= 0.00002485 Iteration 2 RMS(Cart)= 0.00001114 RMS(Int)= 0.00002746 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00002932 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00003002 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00003026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.16362 -0.00109 -0.00000 0.00000 0.00000 8.16362 R2 1.81975 -0.00000 0.00000 -0.00004 -0.00004 1.81971 R3 1.82496 -0.00093 -0.00135 -0.00044 -0.00155 1.82341 R4 1.82018 -0.00002 0.00000 -0.00002 -0.00002 1.82016 R5 1.82019 -0.00002 0.00000 -0.00002 -0.00002 1.82017 R6 6.35699 -0.00016 0.00160 -0.00577 -0.00392 6.35308 A1 1.83009 -0.00004 -0.00001 0.00030 0.00029 1.83039 A2 1.83799 -0.00006 0.00001 -0.00064 -0.00065 1.83734 A3 2.09010 0.00001 0.00021 -0.00106 -0.00092 2.08918 A4 2.07304 0.00006 -0.00063 0.01398 0.01332 2.08637 A5 2.98069 0.00000 -0.00124 0.02725 0.02605 3.00674 A6 3.13985 0.00002 -0.00010 0.00144 0.00133 3.14118 D1 1.98333 0.00001 0.00051 -0.01860 -0.01807 1.96526 D2 -1.96963 -0.00002 0.00026 -0.00933 -0.00909 -1.97873 D3 2.39997 0.00001 -0.00030 0.01172 0.01149 2.41146 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000153 0.000300 YES Maximum Displacement 0.033103 0.001800 NO RMS Displacement 0.014088 0.001200 NO Predicted change in Energy=-1.396775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.115219 -0.189316 -0.879881 2 8 0 0.116915 0.187814 3.417360 3 1 0 0.962345 0.094939 3.869418 4 1 0 -0.332241 0.912394 3.865666 5 1 0 -0.623042 -1.005938 -0.930013 6 1 0 -0.010800 -0.020156 0.064326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.320000 0.000000 3 H 4.878298 0.963189 0.000000 4 H 4.876585 0.963191 1.531077 0.000000 5 H 0.962948 4.568614 5.173000 5.173307 0.000000 6 H 0.964907 3.361904 3.929247 3.927233 1.528174 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.7947148 2.9514445 2.9491211 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.5014604666 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= 78 RedAO= T EigKep= 2.47D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000102 0.005384 0.002055 Rot= 1.000000 0.000239 0.000056 0.000160 Ang= 0.03 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921744907 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0032 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 0.000052564 0.000086293 0.001186729 2 8 -0.000068311 -0.000108737 -0.001233416 3 1 0.000009208 -0.000007823 -0.000005775 4 1 -0.000011405 0.000003479 -0.000004530 5 1 -0.000001444 -0.000000866 -0.000000642 6 1 0.000019388 0.000027653 0.000057634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001233416 RMS 0.000405596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818248 RMS 0.000258681 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.16D-06 DEPred=-1.40D-06 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 4.7036D-01 1.1298D-01 Trust test= 8.32D-01 RLast= 3.77D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08545 R2 -0.01497 0.55489 R3 0.12003 -0.00422 0.25730 R4 -0.00192 -0.00295 -0.00069 0.53850 R5 -0.00287 -0.00537 -0.00080 -0.00709 0.53960 R6 -0.05531 0.00040 -0.10062 -0.00179 -0.00176 A1 0.01597 0.02248 0.02302 0.00296 0.00316 A2 -0.00075 -0.00224 -0.00010 0.02715 0.02827 A3 -0.00194 -0.00251 -0.00309 -0.00325 -0.00203 A4 -0.00198 -0.00137 -0.00349 -0.00278 -0.00107 A5 -0.01118 0.00006 -0.02077 -0.00004 -0.00017 A6 0.00024 -0.00004 0.00023 -0.00019 -0.00016 D1 -0.00209 0.00072 -0.00384 -0.00103 -0.00071 D2 0.00204 -0.00068 0.00373 0.00109 0.00074 D3 -0.00081 0.00234 -0.00167 0.00167 0.00080 R6 A1 A2 A3 A4 R6 0.07357 A1 -0.00719 0.15690 A2 0.00196 -0.00115 0.08656 A3 0.00063 -0.00002 -0.01572 0.02661 A4 0.00122 -0.00065 -0.02022 0.01880 0.01785 A5 0.01496 -0.00276 0.00543 -0.00127 -0.00112 A6 -0.00007 0.00006 -0.00095 -0.00075 0.00085 D1 0.00193 -0.00145 -0.01871 0.00623 0.00628 D2 -0.00195 0.00145 0.01895 -0.00612 -0.00665 D3 0.00149 -0.00131 -0.00476 -0.01126 -0.00744 A5 A6 D1 D2 D3 A5 0.00539 A6 0.00001 0.00190 D1 -0.00102 -0.00041 0.00605 D2 0.00106 0.00018 -0.00586 0.00613 D3 0.00065 -0.00039 0.00106 -0.00098 0.00896 ITU= 1 1 0 Eigenvalues --- 0.00020 0.00033 0.00092 0.00214 0.00346 Eigenvalues --- 0.10342 0.15159 0.27595 0.53337 0.54587 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.86813825D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72029 0.27971 Iteration 1 RMS(Cart)= 0.00941756 RMS(Int)= 0.00007969 Iteration 2 RMS(Cart)= 0.00006982 RMS(Int)= 0.00001811 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001811 Iteration 1 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.16362 -0.00082 -0.00000 0.00000 -0.00000 8.16362 R2 1.81971 0.00000 0.00001 0.00000 0.00001 1.81972 R3 1.82341 -0.00037 0.00043 -0.00038 0.00009 1.82350 R4 1.82016 0.00001 0.00001 -0.00001 -0.00000 1.82016 R5 1.82017 0.00001 0.00001 -0.00001 -0.00000 1.82016 R6 6.35308 -0.00043 0.00110 0.00233 0.00347 6.35654 A1 1.83039 0.00000 -0.00008 -0.00011 -0.00019 1.83020 A2 1.83734 0.00001 0.00018 -0.00006 0.00010 1.83744 A3 2.08918 -0.00001 0.00026 0.00277 0.00303 2.09221 A4 2.08637 -0.00001 -0.00373 0.00793 0.00419 2.09056 A5 3.00674 -0.00011 -0.00729 -0.01024 -0.01751 2.98923 A6 3.14118 0.00000 -0.00037 0.00116 0.00078 3.14196 D1 1.96526 -0.00001 0.00506 -0.00649 -0.00147 1.96379 D2 -1.97873 0.00001 0.00254 0.01006 0.01263 -1.96610 D3 2.41146 -0.00001 -0.00321 0.01250 0.00927 2.42072 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.021349 0.001800 NO RMS Displacement 0.009418 0.001200 NO Predicted change in Energy=-1.542679D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.115797 -0.192340 -0.882973 2 8 0 0.118193 0.189393 3.413761 3 1 0 0.961094 0.093504 3.869892 4 1 0 -0.335104 0.908512 3.866668 5 1 0 -0.626959 -1.007642 -0.918716 6 1 0 -0.003468 -0.011689 0.058244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.319999 0.000000 3 H 4.881713 0.963189 0.000000 4 H 4.880477 0.963190 1.531136 0.000000 5 H 0.962955 4.556150 5.163836 5.163015 0.000000 6 H 0.964957 3.363738 3.933206 3.932028 1.528108 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.6989956 2.9517360 2.9494369 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.5018451523 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= 78 RedAO= T EigKep= 2.48D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000188 -0.002899 -0.004426 Rot= 1.000000 0.000379 -0.000127 0.000142 Ang= 0.05 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921745093 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0032 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 0.000068800 0.000112876 0.001236453 2 8 -0.000066607 -0.000106817 -0.001237020 3 1 0.000003731 -0.000003535 -0.000002096 4 1 -0.000004520 0.000001131 -0.000001334 5 1 -0.000000040 -0.000000158 -0.000000165 6 1 -0.000001363 -0.000003498 0.000004162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237020 RMS 0.000414490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834036 RMS 0.000263091 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.86D-07 DEPred=-1.54D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.44D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08533 R2 -0.01504 0.55490 R3 0.11987 -0.00439 0.25710 R4 -0.00200 -0.00295 -0.00090 0.53848 R5 -0.00295 -0.00537 -0.00100 -0.00710 0.53959 R6 -0.05509 0.00047 -0.10028 -0.00170 -0.00167 A1 0.01605 0.02246 0.02319 0.00295 0.00315 A2 -0.00062 -0.00225 0.00008 0.02713 0.02825 A3 -0.00143 -0.00253 -0.00195 -0.00323 -0.00200 A4 -0.00163 -0.00138 -0.00271 -0.00279 -0.00107 A5 -0.01099 0.00008 -0.02031 0.00008 -0.00006 A6 0.00019 -0.00004 0.00011 -0.00021 -0.00017 D1 -0.00186 0.00071 -0.00333 -0.00102 -0.00069 D2 0.00184 -0.00068 0.00329 0.00107 0.00072 D3 -0.00092 0.00235 -0.00189 0.00168 0.00081 R6 A1 A2 A3 A4 R6 0.07328 A1 -0.00724 0.15693 A2 0.00186 -0.00113 0.08645 A3 0.00010 0.00005 -0.01578 0.02646 A4 0.00084 -0.00060 -0.02022 0.01885 0.01791 A5 0.01482 -0.00272 0.00560 -0.00161 -0.00137 A6 -0.00003 0.00005 -0.00093 -0.00066 0.00087 D1 0.00170 -0.00142 -0.01874 0.00615 0.00629 D2 -0.00176 0.00142 0.01895 -0.00604 -0.00664 D3 0.00160 -0.00132 -0.00471 -0.01125 -0.00748 A5 A6 D1 D2 D3 A5 0.00520 A6 0.00004 0.00187 D1 -0.00117 -0.00037 0.00600 D2 0.00122 0.00014 -0.00582 0.00608 D3 0.00067 -0.00041 0.00107 -0.00098 0.00896 ITU= 0 1 1 0 Eigenvalues --- 0.00020 0.00032 0.00092 0.00194 0.00336 Eigenvalues --- 0.10342 0.15155 0.27585 0.53335 0.54587 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.88668221D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.63516 0.29650 0.06834 Iteration 1 RMS(Cart)= 0.00304526 RMS(Int)= 0.00001171 Iteration 2 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000866 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000866 Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.16362 -0.00083 0.00000 0.00000 0.00000 8.16362 R2 1.81972 0.00000 -0.00000 -0.00000 -0.00000 1.81972 R3 1.82350 -0.00041 0.00007 -0.00006 -0.00001 1.82349 R4 1.82016 0.00000 0.00000 0.00000 0.00000 1.82017 R5 1.82016 0.00000 0.00000 0.00000 0.00000 1.82017 R6 6.35654 -0.00041 -0.00100 -0.00014 -0.00116 6.35538 A1 1.83020 0.00000 0.00005 0.00001 0.00005 1.83025 A2 1.83744 0.00000 0.00001 0.00004 0.00006 1.83750 A3 2.09221 -0.00000 -0.00104 -0.00094 -0.00197 2.09024 A4 2.09056 -0.00000 -0.00244 0.00115 -0.00128 2.08928 A5 2.98923 -0.00008 0.00461 0.00095 0.00555 2.99478 A6 3.14196 0.00000 -0.00038 0.00027 -0.00011 3.14185 D1 1.96379 -0.00001 0.00177 0.00136 0.00313 1.96693 D2 -1.96610 0.00001 -0.00399 0.00148 -0.00251 -1.96860 D3 2.42072 -0.00000 -0.00417 -0.00021 -0.00438 2.41635 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.006708 0.001800 NO RMS Displacement 0.003045 0.001200 NO Predicted change in Energy=-6.804110D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.115148 -0.191596 -0.881876 2 8 0 0.117575 0.188635 3.415062 3 1 0 0.961771 0.094536 3.869169 4 1 0 -0.334516 0.909470 3.866447 5 1 0 -0.626438 -1.006599 -0.922266 6 1 0 -0.005285 -0.014708 0.060339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.320001 0.000000 3 H 4.879965 0.963191 0.000000 4 H 4.879245 0.963191 1.531171 0.000000 5 H 0.962954 4.560104 5.166503 5.166073 0.000000 6 H 0.964950 3.363124 3.931198 3.930516 1.528133 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.6625700 2.9516983 2.9494038 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.5018127685 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= 78 RedAO= T EigKep= 2.48D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000557 0.000584 0.001587 Rot= 1.000000 -0.000116 0.000105 0.000036 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921745100 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0032 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 0.000064231 0.000105422 0.001229279 2 8 -0.000068503 -0.000111344 -0.001243223 3 1 -0.000000367 0.000001074 0.000000586 4 1 0.000001111 -0.000000090 0.000000907 5 1 0.000000126 0.000000108 -0.000000425 6 1 0.000003401 0.000004830 0.000012876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243223 RMS 0.000414277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000831976 RMS 0.000262490 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.85D-09 DEPred=-6.80D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 8.54D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08450 R2 -0.01510 0.55490 R3 0.11848 -0.00451 0.25479 R4 -0.00235 -0.00293 -0.00156 0.53851 R5 -0.00328 -0.00535 -0.00162 -0.00709 0.53959 R6 -0.05424 0.00054 -0.09889 -0.00124 -0.00124 A1 0.01601 0.02245 0.02315 0.00291 0.00311 A2 -0.00134 -0.00218 -0.00140 0.02740 0.02848 A3 -0.00097 -0.00259 -0.00099 -0.00340 -0.00214 A4 -0.00133 -0.00142 -0.00202 -0.00298 -0.00124 A5 -0.01131 0.00013 -0.02096 0.00019 0.00003 A6 0.00014 -0.00004 0.00003 -0.00023 -0.00020 D1 -0.00164 0.00069 -0.00289 -0.00107 -0.00074 D2 0.00160 -0.00065 0.00281 0.00112 0.00076 D3 -0.00091 0.00236 -0.00191 0.00175 0.00087 R6 A1 A2 A3 A4 R6 0.07243 A1 -0.00721 0.15694 A2 0.00284 -0.00125 0.08744 A3 -0.00050 0.00013 -0.01643 0.02673 A4 0.00043 -0.00055 -0.02073 0.01921 0.01818 A5 0.01529 -0.00278 0.00617 -0.00190 -0.00170 A6 0.00002 0.00004 -0.00092 -0.00061 0.00085 D1 0.00142 -0.00139 -0.01898 0.00624 0.00643 D2 -0.00145 0.00139 0.01919 -0.00616 -0.00679 D3 0.00159 -0.00133 -0.00455 -0.01130 -0.00753 A5 A6 D1 D2 D3 A5 0.00543 A6 0.00000 0.00184 D1 -0.00128 -0.00035 0.00604 D2 0.00133 0.00012 -0.00586 0.00613 D3 0.00076 -0.00041 0.00105 -0.00094 0.00894 ITU= 0 0 1 1 0 Eigenvalues --- 0.00019 0.00032 0.00092 0.00191 0.00324 Eigenvalues --- 0.10510 0.15146 0.27305 0.53348 0.54587 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.63138078D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86537 0.25857 -0.11456 -0.00938 Iteration 1 RMS(Cart)= 0.00148145 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.16362 -0.00083 -0.00000 0.00000 -0.00000 8.16362 R2 1.81972 -0.00000 0.00000 -0.00000 0.00000 1.81972 R3 1.82349 -0.00040 -0.00000 0.00002 0.00003 1.82352 R4 1.82017 -0.00000 -0.00000 0.00000 -0.00000 1.82017 R5 1.82017 -0.00000 -0.00000 0.00000 -0.00000 1.82017 R6 6.35538 -0.00042 0.00055 -0.00001 0.00054 6.35592 A1 1.83025 0.00000 -0.00003 0.00000 -0.00003 1.83023 A2 1.83750 -0.00000 -0.00000 -0.00001 -0.00001 1.83749 A3 2.09024 0.00000 0.00063 -0.00007 0.00056 2.09079 A4 2.08928 -0.00000 0.00082 0.00007 0.00089 2.09017 A5 2.99478 -0.00009 -0.00267 -0.00005 -0.00272 2.99206 A6 3.14185 0.00000 0.00012 -0.00006 0.00006 3.14192 D1 1.96693 -0.00000 -0.00077 -0.00003 -0.00081 1.96612 D2 -1.96860 0.00000 0.00182 -0.00004 0.00178 -1.96682 D3 2.41635 -0.00000 0.00185 -0.00005 0.00180 2.41814 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003296 0.001800 NO RMS Displacement 0.001481 0.001200 NO Predicted change in Energy=-6.052910D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.115296 -0.192057 -0.882397 2 8 0 0.117780 0.189008 3.414447 3 1 0 0.961517 0.094178 3.869257 4 1 0 -0.334896 0.908903 3.866745 5 1 0 -0.626916 -1.006963 -0.920522 6 1 0 -0.004231 -0.013332 0.059346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.319999 0.000000 3 H 4.880539 0.963191 0.000000 4 H 4.880028 0.963191 1.531165 0.000000 5 H 0.962954 4.558165 5.165037 5.164662 0.000000 6 H 0.964965 3.363410 3.931876 3.931430 1.528130 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.6698490 2.9517270 2.9494318 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.5017961062 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= 78 RedAO= T EigKep= 2.48D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000091 -0.000405 -0.000752 Rot= 1.000000 0.000068 -0.000025 0.000021 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921745106 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0032 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 0.000068187 0.000111472 0.001243730 2 8 -0.000067264 -0.000109961 -0.001241243 3 1 0.000000037 0.000000059 0.000000013 4 1 -0.000000046 -0.000000019 0.000000070 5 1 0.000000047 -0.000000049 0.000000057 6 1 -0.000000961 -0.000001502 -0.000002626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243730 RMS 0.000416416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836829 RMS 0.000263983 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.13D-09 DEPred=-6.05D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.98D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08298 R2 -0.01507 0.55491 R3 0.11558 -0.00443 0.24930 R4 -0.00244 -0.00291 -0.00164 0.53856 R5 -0.00341 -0.00534 -0.00180 -0.00706 0.53960 R6 -0.05234 0.00053 -0.09524 -0.00099 -0.00096 A1 0.01576 0.02246 0.02266 0.00291 0.00310 A2 0.00004 -0.00212 0.00160 0.02788 0.02890 A3 -0.00129 -0.00264 -0.00173 -0.00367 -0.00237 A4 -0.00205 -0.00147 -0.00358 -0.00329 -0.00151 A5 -0.01088 0.00014 -0.02013 0.00025 0.00010 A6 -0.00004 -0.00004 -0.00033 -0.00027 -0.00023 D1 -0.00177 0.00067 -0.00319 -0.00118 -0.00082 D2 0.00171 -0.00063 0.00310 0.00122 0.00084 D3 -0.00058 0.00237 -0.00127 0.00185 0.00097 R6 A1 A2 A3 A4 R6 0.07014 A1 -0.00692 0.15690 A2 0.00172 -0.00101 0.08875 A3 -0.00032 0.00008 -0.01733 0.02718 A4 0.00105 -0.00067 -0.02141 0.01970 0.01857 A5 0.01472 -0.00272 0.00574 -0.00179 -0.00146 A6 0.00021 0.00001 -0.00086 -0.00058 0.00083 D1 0.00148 -0.00141 -0.01937 0.00644 0.00665 D2 -0.00146 0.00141 0.01964 -0.00639 -0.00704 D3 0.00120 -0.00129 -0.00451 -0.01132 -0.00751 A5 A6 D1 D2 D3 A5 0.00525 A6 0.00006 0.00182 D1 -0.00123 -0.00034 0.00612 D2 0.00129 0.00011 -0.00596 0.00624 D3 0.00062 -0.00039 0.00103 -0.00090 0.00887 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00019 0.00032 0.00091 0.00189 0.00314 Eigenvalues --- 0.10733 0.15136 0.26543 0.53369 0.54587 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.10802284D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.80749 0.31894 -0.12643 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00067005 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000015 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 8.16362 -0.00084 0.00000 0.00000 0.00000 8.16362 R2 1.81972 0.00000 -0.00000 -0.00000 -0.00000 1.81972 R3 1.82352 -0.00041 -0.00001 0.00000 -0.00000 1.82352 R4 1.82017 0.00000 0.00000 0.00000 0.00000 1.82017 R5 1.82017 0.00000 0.00000 0.00000 0.00000 1.82017 R6 6.35592 -0.00041 -0.00025 -0.00000 -0.00025 6.35567 A1 1.83023 -0.00000 0.00001 0.00000 0.00001 1.83024 A2 1.83749 -0.00000 0.00001 -0.00001 -0.00000 1.83749 A3 2.09079 0.00000 -0.00036 0.00001 -0.00035 2.09044 A4 2.09017 -0.00000 -0.00033 0.00001 -0.00033 2.08985 A5 2.99206 -0.00008 0.00123 0.00001 0.00123 2.99329 A6 3.14192 0.00000 -0.00003 0.00000 -0.00003 3.14189 D1 1.96612 -0.00000 0.00055 0.00000 0.00055 1.96667 D2 -1.96682 0.00000 -0.00066 0.00000 -0.00066 -1.96748 D3 2.41814 -0.00000 -0.00090 0.00001 -0.00089 2.41725 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001494 0.001800 YES RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-5.500867D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.32 -DE/DX = -0.0008 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.965 -DE/DX = -0.0004 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.3634 -DE/DX = -0.0004 ! ! A1 A(5,1,6) 104.8642 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2803 -DE/DX = 0.0 ! ! A3 A(3,2,6) 119.7937 -DE/DX = 0.0 ! ! A4 A(4,2,6) 119.758 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 171.4325 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0186 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 112.6504 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -112.6906 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 138.5494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01149725 RMS(Int)= 0.00841093 Iteration 2 RMS(Cart)= 0.00002728 RMS(Int)= 0.00841092 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00841092 Iteration 1 RMS(Cart)= 0.00379028 RMS(Int)= 0.00277720 Iteration 2 RMS(Cart)= 0.00125094 RMS(Int)= 0.00306901 Iteration 3 RMS(Cart)= 0.00041303 RMS(Int)= 0.00327590 Iteration 4 RMS(Cart)= 0.00013639 RMS(Int)= 0.00335361 Iteration 5 RMS(Cart)= 0.00004504 RMS(Int)= 0.00338020 Iteration 6 RMS(Cart)= 0.00001487 RMS(Int)= 0.00338908 Iteration 7 RMS(Cart)= 0.00000491 RMS(Int)= 0.00339202 Iteration 8 RMS(Cart)= 0.00000162 RMS(Int)= 0.00339300 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00339332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.116963 -0.194772 -0.898599 2 8 0 0.119275 0.191495 3.427772 3 1 0 0.963675 0.097516 3.881527 4 1 0 -0.332816 0.912336 3.879146 5 1 0 -0.628460 -1.009518 -0.941504 6 1 0 -0.006753 -0.017320 0.058533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.350000 0.000000 3 H 4.909462 0.963191 0.000000 4 H 4.909086 0.963191 1.531283 0.000000 5 H 0.962954 4.592615 5.198274 5.198038 0.000000 6 H 0.979661 3.378056 3.945910 3.945588 1.539821 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.8278747 2.9121647 2.9098985 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.3543128179 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= 78 RedAO= T EigKep= 2.54D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000732 -0.001184 -0.001904 Rot= 1.000000 0.000202 -0.000121 0.000006 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921476822 A.U. after 8 cycles NFock= 8 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 0.001950389 0.003135515 0.014404864 2 8 -0.000072243 -0.000118174 -0.001250119 3 1 -0.000011728 0.000014162 0.000011373 4 1 0.000017698 -0.000004461 0.000011279 5 1 -0.000085579 -0.000135578 0.000424190 6 1 -0.001798537 -0.002891464 -0.013601588 ------------------------------------------------------------------- Cartesian Forces: Max 0.014404864 RMS 0.004827713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009845676 RMS 0.003112533 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 0.08298 R2 -0.01507 0.55491 R3 0.11558 -0.00443 0.24930 R4 -0.00244 -0.00291 -0.00164 0.53856 R5 -0.00341 -0.00534 -0.00180 -0.00706 0.53960 R6 -0.05234 0.00053 -0.09524 -0.00099 -0.00096 A1 0.01576 0.02246 0.02266 0.00291 0.00310 A2 0.00004 -0.00212 0.00160 0.02788 0.02890 A3 -0.00129 -0.00264 -0.00173 -0.00367 -0.00237 A4 -0.00205 -0.00147 -0.00358 -0.00329 -0.00151 A5 -0.01088 0.00014 -0.02013 0.00025 0.00010 A6 -0.00004 -0.00004 -0.00033 -0.00027 -0.00023 D1 -0.00177 0.00067 -0.00319 -0.00118 -0.00082 D2 0.00171 -0.00063 0.00310 0.00122 0.00084 D3 -0.00058 0.00237 -0.00127 0.00185 0.00097 R6 A1 A2 A3 A4 R6 0.07014 A1 -0.00692 0.15690 A2 0.00172 -0.00101 0.08875 A3 -0.00032 0.00008 -0.01733 0.02718 A4 0.00105 -0.00067 -0.02141 0.01970 0.01857 A5 0.01472 -0.00272 0.00574 -0.00179 -0.00146 A6 0.00021 0.00001 -0.00086 -0.00058 0.00083 D1 0.00148 -0.00141 -0.01937 0.00644 0.00665 D2 -0.00146 0.00141 0.01964 -0.00639 -0.00704 D3 0.00120 -0.00129 -0.00451 -0.01132 -0.00751 A5 A6 D1 D2 D3 A5 0.00525 A6 0.00006 0.00182 D1 -0.00123 -0.00034 0.00612 D2 0.00129 0.00011 -0.00596 0.00624 D3 0.00062 -0.00039 0.00103 -0.00090 0.00887 ITU= 0 Eigenvalues --- 0.00019 0.00032 0.00091 0.00190 0.00314 Eigenvalues --- 0.10733 0.15136 0.26526 0.53369 0.54587 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.88104132D-04 EMin= 1.89321537D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01832153 RMS(Int)= 0.00025816 Iteration 2 RMS(Cart)= 0.00025201 RMS(Int)= 0.00007690 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007690 Iteration 1 RMS(Cart)= 0.00003526 RMS(Int)= 0.00002538 Iteration 2 RMS(Cart)= 0.00001160 RMS(Int)= 0.00002804 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00002992 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00003062 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00003086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.22031 -0.00543 0.00000 0.00000 0.00000 8.22031 R2 1.81972 0.00014 0.00000 0.00002 0.00002 1.81974 R3 1.85129 -0.00985 0.00000 -0.02769 -0.02744 1.82385 R4 1.82017 -0.00001 0.00000 -0.00010 -0.00010 1.82007 R5 1.82017 -0.00001 0.00000 -0.00009 -0.00009 1.82008 R6 6.38360 0.00419 0.00000 0.03340 0.03366 6.41726 A1 1.83024 -0.00078 0.00000 -0.00008 -0.00008 1.83016 A2 1.83769 0.00004 0.00000 0.00069 0.00068 1.83837 A3 2.09041 -0.00000 0.00000 0.01342 0.01342 2.10383 A4 2.08996 0.00005 0.00000 -0.00592 -0.00592 2.08403 A5 2.99897 0.00083 0.00000 -0.02869 -0.02862 2.97035 A6 3.14189 -0.00000 0.00000 -0.00072 -0.00072 3.14116 D1 1.96699 0.00011 0.00000 -0.01502 -0.01503 1.95196 D2 -1.96779 -0.00011 0.00000 0.00275 0.00275 -1.96504 D3 2.41754 0.00010 0.00000 0.01554 0.01554 2.43309 Item Value Threshold Converged? Maximum Force 0.007186 0.000450 NO RMS Force 0.002690 0.000300 NO Maximum Displacement 0.040564 0.001800 NO RMS Displacement 0.018262 0.001200 NO Predicted change in Energy=-1.945222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.121432 -0.196367 -0.900637 2 8 0 0.123170 0.191370 3.425138 3 1 0 0.960463 0.092469 3.890755 4 1 0 -0.334987 0.909390 3.874789 5 1 0 -0.628672 -1.014671 -0.920237 6 1 0 -0.000584 -0.002453 0.037068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.350000 0.000000 3 H 4.920503 0.963140 0.000000 4 H 4.906424 0.963144 1.531602 0.000000 5 H 0.962963 4.571879 5.186207 5.174991 0.000000 6 H 0.965141 3.395866 3.972849 3.958710 1.528238 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.3712675 2.9123421 2.9101048 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.4177457980 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= 78 RedAO= T EigKep= 2.51D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.004260 -0.001448 -0.003086 Rot= 0.999999 0.000060 -0.000756 -0.000792 Ang= 0.13 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921675075 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0032 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 0.000104768 0.000192685 0.001422823 2 8 -0.000119648 -0.000163249 -0.001315460 3 1 -0.000002657 0.000050872 0.000050454 4 1 0.000051535 0.000016132 0.000071232 5 1 0.000001368 -0.000003196 0.000011276 6 1 -0.000035367 -0.000093245 -0.000240325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422823 RMS 0.000466958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000885928 RMS 0.000285385 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= -1.98D-04 DEPred=-1.95D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.83D-02 DXNew= 4.7036D-01 1.7483D-01 Trust test= 1.02D+00 RLast= 5.83D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08194 R2 -0.01505 0.55491 R3 0.11317 -0.00438 0.24376 R4 -0.00225 -0.00292 -0.00125 0.53856 R5 -0.00317 -0.00535 -0.00131 -0.00706 0.53960 R6 -0.05169 0.00053 -0.09362 -0.00118 -0.00120 A1 0.01552 0.02247 0.02211 0.00294 0.00314 A2 -0.00070 -0.00210 0.00009 0.02787 0.02889 A3 -0.00054 -0.00267 -0.00021 -0.00366 -0.00236 A4 -0.00095 -0.00150 -0.00131 -0.00329 -0.00151 A5 -0.01035 0.00012 -0.01900 0.00021 0.00006 A6 0.00013 -0.00004 0.00002 -0.00026 -0.00023 D1 -0.00149 0.00066 -0.00263 -0.00118 -0.00083 D2 0.00148 -0.00063 0.00261 0.00123 0.00084 D3 -0.00101 0.00239 -0.00215 0.00185 0.00097 R6 A1 A2 A3 A4 R6 0.06987 A1 -0.00674 0.15685 A2 0.00246 -0.00114 0.08878 A3 -0.00105 0.00020 -0.01735 0.02718 A4 -0.00005 -0.00048 -0.02143 0.01969 0.01855 A5 0.01427 -0.00262 0.00588 -0.00194 -0.00168 A6 0.00005 0.00004 -0.00086 -0.00057 0.00083 D1 0.00122 -0.00136 -0.01936 0.00643 0.00662 D2 -0.00124 0.00137 0.01962 -0.00638 -0.00702 D3 0.00163 -0.00136 -0.00449 -0.01134 -0.00753 A5 A6 D1 D2 D3 A5 0.00508 A6 0.00003 0.00182 D1 -0.00129 -0.00034 0.00611 D2 0.00134 0.00011 -0.00595 0.00623 D3 0.00070 -0.00039 0.00103 -0.00091 0.00888 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00019 0.00032 0.00091 0.00190 0.00315 Eigenvalues --- 0.10737 0.15133 0.26120 0.53370 0.54587 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.35511715D-06 EMin= 1.89355467D-04 Quartic linear search produced a step of 0.01476. Iteration 1 RMS(Cart)= 0.01182521 RMS(Int)= 0.00011812 Iteration 2 RMS(Cart)= 0.00009255 RMS(Int)= 0.00005226 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005226 Iteration 1 RMS(Cart)= 0.00002367 RMS(Int)= 0.00001729 Iteration 2 RMS(Cart)= 0.00000781 RMS(Int)= 0.00001911 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00002040 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00002088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.22031 -0.00089 0.00000 0.00000 -0.00000 8.22031 R2 1.81974 0.00000 0.00000 -0.00002 -0.00002 1.81972 R3 1.82385 -0.00057 -0.00040 -0.00036 -0.00059 1.82326 R4 1.82007 0.00002 -0.00000 0.00008 0.00008 1.82015 R5 1.82008 0.00002 -0.00000 0.00008 0.00008 1.82016 R6 6.41726 -0.00031 0.00050 -0.00508 -0.00441 6.41284 A1 1.83016 -0.00002 -0.00000 0.00019 0.00019 1.83035 A2 1.83837 -0.00009 0.00001 -0.00091 -0.00089 1.83748 A3 2.10383 0.00003 0.00020 -0.00778 -0.00758 2.09625 A4 2.08403 0.00006 -0.00009 0.00946 0.00938 2.09342 A5 2.97035 -0.00005 -0.00042 0.02240 0.02201 2.99236 A6 3.14116 0.00001 -0.00001 0.00094 0.00093 3.14209 D1 1.95196 0.00002 -0.00022 0.00684 0.00663 1.95859 D2 -1.96504 -0.00002 0.00004 0.00223 0.00226 -1.96278 D3 2.43309 -0.00000 0.00023 -0.00312 -0.00288 2.43020 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.027765 0.001800 NO RMS Displacement 0.011846 0.001200 NO Predicted change in Energy=-5.996525D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.117844 -0.195001 -0.898214 2 8 0 0.121283 0.194023 3.427751 3 1 0 0.962387 0.095558 3.886633 4 1 0 -0.333603 0.910918 3.882576 5 1 0 -0.628385 -1.010648 -0.934929 6 1 0 -0.005879 -0.015111 0.043058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.349999 0.000000 3 H 4.913866 0.963184 0.000000 4 H 4.911778 0.963185 1.531149 0.000000 5 H 0.962954 4.587616 5.196317 5.194966 0.000000 6 H 0.964826 3.393531 3.965205 3.963184 1.528093 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.2327927 2.9113176 2.9089916 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.4163830241 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= 78 RedAO= T EigKep= 2.50D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.003774 0.001949 0.003330 Rot= 1.000000 0.000139 0.000517 0.000657 Ang= 0.10 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921675612 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0032 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 0.000052715 0.000087329 0.001127186 2 8 -0.000071460 -0.000114009 -0.001196924 3 1 0.000001148 0.000002650 -0.000000467 4 1 0.000002006 0.000001604 0.000001525 5 1 -0.000000795 -0.000001325 -0.000001655 6 1 0.000016386 0.000023750 0.000070337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196924 RMS 0.000389978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000782378 RMS 0.000247255 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.36D-07 DEPred=-6.00D-07 R= 8.94D-01 Trust test= 8.94D-01 RLast= 2.66D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08565 R2 -0.01498 0.55490 R3 0.12075 -0.00424 0.25918 R4 -0.00251 -0.00293 -0.00174 0.53854 R5 -0.00346 -0.00536 -0.00184 -0.00709 0.53956 R6 -0.05599 0.00047 -0.10248 -0.00082 -0.00079 A1 0.01625 0.02248 0.02358 0.00290 0.00310 A2 0.00018 -0.00203 0.00154 0.02807 0.02915 A3 -0.00162 -0.00267 -0.00243 -0.00357 -0.00226 A4 -0.00244 -0.00154 -0.00425 -0.00327 -0.00151 A5 -0.01205 0.00009 -0.02242 0.00029 0.00014 A6 -0.00003 -0.00005 -0.00025 -0.00029 -0.00026 D1 -0.00200 0.00064 -0.00362 -0.00118 -0.00084 D2 0.00203 -0.00061 0.00368 0.00123 0.00085 D3 -0.00106 0.00238 -0.00222 0.00183 0.00094 R6 A1 A2 A3 A4 R6 0.07473 A1 -0.00760 0.15699 A2 0.00103 -0.00105 0.08716 A3 0.00013 -0.00001 -0.01774 0.02744 A4 0.00180 -0.00074 -0.02116 0.02014 0.01891 A5 0.01628 -0.00294 0.00575 -0.00145 -0.00111 A6 0.00028 0.00002 -0.00065 -0.00051 0.00081 D1 0.00186 -0.00145 -0.01922 0.00658 0.00673 D2 -0.00193 0.00146 0.01947 -0.00655 -0.00713 D3 0.00173 -0.00137 -0.00434 -0.01131 -0.00756 A5 A6 D1 D2 D3 A5 0.00580 A6 0.00006 0.00180 D1 -0.00110 -0.00035 0.00614 D2 0.00114 0.00013 -0.00598 0.00626 D3 0.00070 -0.00041 0.00102 -0.00089 0.00887 ITU= 0 1 0 Eigenvalues --- 0.00019 0.00032 0.00091 0.00204 0.00303 Eigenvalues --- 0.10646 0.15155 0.28052 0.53367 0.54587 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.36184877D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72254 0.27746 Iteration 1 RMS(Cart)= 0.00473976 RMS(Int)= 0.00001977 Iteration 2 RMS(Cart)= 0.00001649 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000610 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.22031 -0.00078 0.00000 0.00000 0.00000 8.22031 R2 1.81972 0.00000 0.00000 0.00000 0.00001 1.81973 R3 1.82326 -0.00034 0.00016 -0.00002 0.00013 1.82338 R4 1.82015 0.00000 -0.00002 0.00003 0.00000 1.82016 R5 1.82016 0.00000 -0.00002 0.00002 0.00000 1.82016 R6 6.41284 -0.00042 0.00122 0.00066 0.00187 6.41471 A1 1.83035 0.00000 -0.00005 -0.00005 -0.00010 1.83025 A2 1.83748 -0.00001 0.00025 -0.00026 -0.00002 1.83746 A3 2.09625 -0.00000 0.00210 -0.00166 0.00044 2.09668 A4 2.09342 -0.00000 -0.00260 0.00464 0.00203 2.09545 A5 2.99236 -0.00010 -0.00611 -0.00302 -0.00913 2.98323 A6 3.14209 0.00000 -0.00026 0.00014 -0.00012 3.14197 D1 1.95859 -0.00000 -0.00184 0.00098 -0.00086 1.95773 D2 -1.96278 0.00000 -0.00063 0.00539 0.00477 -1.95801 D3 2.43020 -0.00001 0.00080 0.00210 0.00289 2.43310 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.011281 0.001800 NO RMS Displacement 0.004742 0.001200 NO Predicted change in Energy=-4.125308D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.118120 -0.196535 -0.899644 2 8 0 0.121440 0.194589 3.426109 3 1 0 0.961744 0.094659 3.886139 4 1 0 -0.334726 0.909243 3.883174 5 1 0 -0.629975 -1.011664 -0.928960 6 1 0 -0.002403 -0.010555 0.040058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.350001 0.000000 3 H 4.914736 0.963186 0.000000 4 H 4.913757 0.963186 1.531141 0.000000 5 H 0.962959 4.581080 5.190636 5.189767 0.000000 6 H 0.964894 3.394519 3.966484 3.965603 1.528090 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.0909963 2.9115430 2.9092419 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.4165843569 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= 78 RedAO= T EigKep= 2.50D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000188 -0.001540 -0.002033 Rot= 1.000000 0.000176 -0.000021 0.000104 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921675659 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0032 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 0.000066530 0.000109339 0.001192376 2 8 -0.000066664 -0.000108064 -0.001193886 3 1 -0.000000006 0.000000479 -0.000000684 4 1 0.000000467 0.000000015 0.000000142 5 1 0.000000090 -0.000000192 -0.000000373 6 1 -0.000000417 -0.000001576 0.000002425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193886 RMS 0.000399975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804214 RMS 0.000253618 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.71D-08 DEPred=-4.13D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.11D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08636 R2 -0.01509 0.55491 R3 0.12246 -0.00445 0.26320 R4 -0.00250 -0.00292 -0.00168 0.53856 R5 -0.00350 -0.00536 -0.00190 -0.00707 0.53957 R6 -0.05629 0.00056 -0.10337 -0.00083 -0.00074 A1 0.01632 0.02246 0.02375 0.00289 0.00308 A2 0.00106 -0.00199 0.00330 0.02810 0.02925 A3 -0.00091 -0.00264 -0.00088 -0.00351 -0.00217 A4 -0.00215 -0.00153 -0.00356 -0.00323 -0.00147 A5 -0.01206 0.00013 -0.02250 0.00024 0.00012 A6 -0.00013 -0.00006 -0.00046 -0.00029 -0.00027 D1 -0.00197 0.00065 -0.00352 -0.00117 -0.00082 D2 0.00201 -0.00062 0.00361 0.00122 0.00084 D3 -0.00122 0.00238 -0.00257 0.00181 0.00092 R6 A1 A2 A3 A4 R6 0.07463 A1 -0.00760 0.15701 A2 0.00006 -0.00090 0.08621 A3 -0.00061 0.00005 -0.01810 0.02749 A4 0.00151 -0.00074 -0.02109 0.02032 0.01903 A5 0.01621 -0.00288 0.00527 -0.00192 -0.00133 A6 0.00040 0.00000 -0.00052 -0.00046 0.00080 D1 0.00182 -0.00146 -0.01921 0.00663 0.00676 D2 -0.00190 0.00147 0.01944 -0.00659 -0.00716 D3 0.00188 -0.00137 -0.00435 -0.01139 -0.00763 A5 A6 D1 D2 D3 A5 0.00561 A6 0.00012 0.00178 D1 -0.00117 -0.00035 0.00615 D2 0.00120 0.00013 -0.00599 0.00627 D3 0.00075 -0.00041 0.00100 -0.00087 0.00889 ITU= 0 0 1 0 Eigenvalues --- 0.00019 0.00033 0.00089 0.00182 0.00295 Eigenvalues --- 0.10605 0.15162 0.28365 0.53369 0.54587 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.70558854D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.56957 0.44535 -0.01492 Iteration 1 RMS(Cart)= 0.00194684 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.22031 -0.00080 -0.00000 0.00000 -0.00000 8.22031 R2 1.81973 0.00000 -0.00000 0.00000 -0.00000 1.81973 R3 1.82338 -0.00039 -0.00006 0.00007 -0.00000 1.82338 R4 1.82016 -0.00000 -0.00000 0.00000 0.00000 1.82016 R5 1.82016 -0.00000 0.00000 0.00000 0.00000 1.82016 R6 6.41471 -0.00040 -0.00087 0.00012 -0.00075 6.41396 A1 1.83025 0.00000 0.00005 -0.00001 0.00004 1.83028 A2 1.83746 -0.00000 -0.00001 0.00002 0.00002 1.83748 A3 2.09668 -0.00000 -0.00030 -0.00122 -0.00152 2.09516 A4 2.09545 -0.00000 -0.00074 -0.00019 -0.00092 2.09453 A5 2.98323 -0.00008 0.00426 -0.00086 0.00340 2.98663 A6 3.14197 0.00000 0.00007 -0.00009 -0.00003 3.14195 D1 1.95773 -0.00000 0.00047 0.00182 0.00229 1.96002 D2 -1.95801 0.00000 -0.00202 0.00011 -0.00191 -1.95992 D3 2.43310 -0.00001 -0.00129 -0.00211 -0.00340 2.42969 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.004124 0.001800 NO RMS Displacement 0.001947 0.001200 NO Predicted change in Energy=-5.551017D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.35 -DE/DX = -0.0008 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9649 -DE/DX = -0.0004 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.3945 -DE/DX = -0.0004 ! ! A1 A(5,1,6) 104.8655 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2787 -DE/DX = 0.0 ! ! A3 A(3,2,6) 120.1312 -DE/DX = 0.0 ! ! A4 A(4,2,6) 120.0604 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 170.9264 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0219 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 112.1694 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -112.1856 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 139.4061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01155065 RMS(Int)= 0.00840674 Iteration 2 RMS(Cart)= 0.00002863 RMS(Int)= 0.00840673 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00840673 Iteration 1 RMS(Cart)= 0.00380438 RMS(Int)= 0.00277353 Iteration 2 RMS(Cart)= 0.00125443 RMS(Int)= 0.00306483 Iteration 3 RMS(Cart)= 0.00041380 RMS(Int)= 0.00327116 Iteration 4 RMS(Cart)= 0.00013652 RMS(Int)= 0.00334858 Iteration 5 RMS(Cart)= 0.00004504 RMS(Int)= 0.00337505 Iteration 6 RMS(Cart)= 0.00001486 RMS(Int)= 0.00338388 Iteration 7 RMS(Cart)= 0.00000490 RMS(Int)= 0.00338680 Iteration 8 RMS(Cart)= 0.00000162 RMS(Int)= 0.00338777 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.00338809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.119461 -0.198928 -0.915324 2 8 0 0.122549 0.196646 3.440057 3 1 0 0.964239 0.098511 3.897938 4 1 0 -0.332375 0.913118 3.895511 5 1 0 -0.631345 -1.013761 -0.951530 6 1 0 -0.005648 -0.015848 0.040223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.380000 0.000000 3 H 4.942708 0.963186 0.000000 4 H 4.942279 0.963186 1.531274 0.000000 5 H 0.962959 4.617302 5.224976 5.224563 0.000000 6 H 0.979563 3.408879 3.979412 3.979067 1.539773 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.2114122 2.8727838 2.8705177 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2703132485 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= 78 RedAO= T EigKep= 2.56D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000454 -0.000939 -0.001146 Rot= 1.000000 0.000140 -0.000059 0.000032 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921410804 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 0.001994863 0.003204441 0.014309961 2 8 -0.000072202 -0.000118144 -0.001206578 3 1 -0.000013138 0.000016383 0.000012566 4 1 0.000020264 -0.000004695 0.000012697 5 1 -0.000083691 -0.000132583 0.000424565 6 1 -0.001846095 -0.002965402 -0.013553211 ------------------------------------------------------------------- Cartesian Forces: Max 0.014309961 RMS 0.004810839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009822098 RMS 0.003103033 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 0.08636 R2 -0.01509 0.55491 R3 0.12246 -0.00445 0.26320 R4 -0.00250 -0.00292 -0.00168 0.53856 R5 -0.00350 -0.00536 -0.00190 -0.00707 0.53957 R6 -0.05629 0.00056 -0.10337 -0.00083 -0.00074 A1 0.01632 0.02246 0.02375 0.00289 0.00308 A2 0.00106 -0.00199 0.00330 0.02810 0.02925 A3 -0.00091 -0.00264 -0.00088 -0.00351 -0.00217 A4 -0.00215 -0.00153 -0.00356 -0.00323 -0.00147 A5 -0.01206 0.00013 -0.02250 0.00024 0.00012 A6 -0.00013 -0.00006 -0.00046 -0.00029 -0.00027 D1 -0.00197 0.00065 -0.00352 -0.00117 -0.00082 D2 0.00201 -0.00062 0.00361 0.00122 0.00084 D3 -0.00122 0.00238 -0.00257 0.00181 0.00092 R6 A1 A2 A3 A4 R6 0.07463 A1 -0.00760 0.15701 A2 0.00006 -0.00090 0.08621 A3 -0.00061 0.00005 -0.01810 0.02749 A4 0.00151 -0.00074 -0.02109 0.02032 0.01903 A5 0.01621 -0.00288 0.00527 -0.00192 -0.00133 A6 0.00040 0.00000 -0.00052 -0.00046 0.00080 D1 0.00182 -0.00146 -0.01921 0.00663 0.00676 D2 -0.00190 0.00147 0.01944 -0.00659 -0.00716 D3 0.00188 -0.00137 -0.00435 -0.01139 -0.00763 A5 A6 D1 D2 D3 A5 0.00561 A6 0.00012 0.00178 D1 -0.00117 -0.00035 0.00615 D2 0.00120 0.00013 -0.00599 0.00627 D3 0.00075 -0.00041 0.00100 -0.00087 0.00889 ITU= 0 Eigenvalues --- 0.00019 0.00033 0.00089 0.00183 0.00295 Eigenvalues --- 0.10605 0.15162 0.28339 0.53369 0.54587 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.62427194D-04 EMin= 1.87320601D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01480905 RMS(Int)= 0.00014825 Iteration 2 RMS(Cart)= 0.00014672 RMS(Int)= 0.00004885 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004885 Iteration 1 RMS(Cart)= 0.00001943 RMS(Int)= 0.00001399 Iteration 2 RMS(Cart)= 0.00000639 RMS(Int)= 0.00001545 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00001649 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.27700 -0.00538 0.00000 0.00000 -0.00000 8.27700 R2 1.81973 0.00014 0.00000 0.00003 0.00003 1.81975 R3 1.85111 -0.00982 0.00000 -0.02591 -0.02577 1.82533 R4 1.82016 -0.00001 0.00000 -0.00013 -0.00013 1.82003 R5 1.82016 -0.00001 0.00000 -0.00013 -0.00013 1.82003 R6 6.44185 0.00419 0.00000 0.03035 0.03049 6.47234 A1 1.83029 -0.00078 0.00000 -0.00005 -0.00005 1.83024 A2 1.83769 0.00004 0.00000 0.00123 0.00125 1.83894 A3 2.09512 -0.00000 0.00000 0.01014 0.01012 2.10525 A4 2.09464 0.00005 0.00000 -0.01558 -0.01557 2.07907 A5 2.99256 0.00087 0.00000 -0.02149 -0.02147 2.97109 A6 3.14194 -0.00000 0.00000 -0.00226 -0.00226 3.13968 D1 1.96035 0.00012 0.00000 -0.00118 -0.00113 1.95922 D2 -1.96025 -0.00012 0.00000 -0.00184 -0.00189 -1.96214 D3 2.43001 0.00011 0.00000 0.00060 0.00066 2.43067 Item Value Threshold Converged? Maximum Force 0.007189 0.000450 NO RMS Force 0.002689 0.000300 NO Maximum Displacement 0.031986 0.001800 NO RMS Displacement 0.014788 0.001200 NO Predicted change in Energy=-1.815417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.122430 -0.199385 -0.914951 2 8 0 0.125425 0.191970 3.440483 3 1 0 0.962885 0.096916 3.906550 4 1 0 -0.334226 0.911645 3.885887 5 1 0 -0.632009 -1.016245 -0.934604 6 1 0 -0.001686 -0.005163 0.023509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.379999 0.000000 3 H 4.951018 0.963116 0.000000 4 H 4.932271 0.963118 1.531897 0.000000 5 H 0.962973 4.601616 5.217239 5.200247 0.000000 6 H 0.965924 3.425015 4.002352 3.983602 1.528913 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.1164375 2.8734417 2.8713060 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.3314886960 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= 78 RedAO= T EigKep= 2.52D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002944 -0.001466 0.000536 Rot= 0.999999 -0.000378 -0.000562 -0.000849 Ang= -0.12 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921606853 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0032 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 0.000210706 0.000380327 0.002169247 2 8 -0.000149804 -0.000201712 -0.001354047 3 1 -0.000012986 0.000087049 0.000084996 4 1 0.000090702 0.000024112 0.000115671 5 1 0.000002592 -0.000007045 0.000034092 6 1 -0.000141209 -0.000282730 -0.001049959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002169247 RMS 0.000667995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001132830 RMS 0.000414927 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= -1.96D-04 DEPred=-1.82D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.91D-02 DXNew= 4.7036D-01 1.4734D-01 Trust test= 1.08D+00 RLast= 4.91D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08172 R2 -0.01503 0.55491 R3 0.11291 -0.00434 0.24357 R4 -0.00222 -0.00293 -0.00112 0.53856 R5 -0.00314 -0.00537 -0.00115 -0.00707 0.53957 R6 -0.05158 0.00051 -0.09368 -0.00110 -0.00110 A1 0.01550 0.02247 0.02207 0.00293 0.00314 A2 -0.00102 -0.00192 -0.00096 0.02809 0.02923 A3 -0.00050 -0.00265 -0.00005 -0.00350 -0.00217 A4 -0.00086 -0.00157 -0.00091 -0.00322 -0.00147 A5 -0.01070 0.00010 -0.01970 0.00018 0.00005 A6 0.00016 -0.00007 0.00013 -0.00029 -0.00027 D1 -0.00149 0.00064 -0.00254 -0.00117 -0.00083 D2 0.00147 -0.00060 0.00252 0.00122 0.00085 D3 -0.00107 0.00238 -0.00226 0.00180 0.00092 R6 A1 A2 A3 A4 R6 0.06986 A1 -0.00677 0.15686 A2 0.00212 -0.00125 0.08632 A3 -0.00102 0.00012 -0.01813 0.02750 A4 0.00023 -0.00052 -0.02113 0.02033 0.01903 A5 0.01483 -0.00264 0.00568 -0.00200 -0.00160 A6 0.00011 0.00005 -0.00053 -0.00045 0.00081 D1 0.00134 -0.00138 -0.01917 0.00663 0.00673 D2 -0.00137 0.00138 0.01941 -0.00659 -0.00713 D3 0.00173 -0.00135 -0.00430 -0.01140 -0.00766 A5 A6 D1 D2 D3 A5 0.00525 A6 0.00006 0.00178 D1 -0.00127 -0.00036 0.00613 D2 0.00131 0.00013 -0.00597 0.00625 D3 0.00071 -0.00042 0.00099 -0.00086 0.00889 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00019 0.00033 0.00089 0.00183 0.00296 Eigenvalues --- 0.10622 0.15135 0.26142 0.53369 0.54587 Eigenvalues --- 0.557871000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.15541978D-06 EMin= 1.87407206D-04 Quartic linear search produced a step of 0.07583. Iteration 1 RMS(Cart)= 0.01500826 RMS(Int)= 0.00017686 Iteration 2 RMS(Cart)= 0.00014526 RMS(Int)= 0.00007699 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007699 Iteration 1 RMS(Cart)= 0.00003283 RMS(Int)= 0.00002404 Iteration 2 RMS(Cart)= 0.00001084 RMS(Int)= 0.00002656 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00002835 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00002902 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00002925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.27700 -0.00113 -0.00000 0.00000 0.00000 8.27700 R2 1.81975 0.00000 0.00000 -0.00003 -0.00003 1.81973 R3 1.82533 -0.00112 -0.00195 -0.00044 -0.00215 1.82318 R4 1.82003 0.00002 -0.00001 0.00015 0.00014 1.82016 R5 1.82003 0.00003 -0.00001 0.00014 0.00013 1.82016 R6 6.47234 -0.00003 0.00231 -0.00613 -0.00357 6.46877 A1 1.83024 -0.00006 -0.00000 0.00025 0.00025 1.83049 A2 1.83894 -0.00015 0.00010 -0.00173 -0.00163 1.83731 A3 2.10525 0.00005 0.00077 -0.01133 -0.01060 2.09465 A4 2.07907 0.00011 -0.00118 0.02065 0.01947 2.09854 A5 2.97109 0.00001 -0.00163 0.02705 0.02546 2.99655 A6 3.13968 0.00002 -0.00017 0.00179 0.00162 3.14131 D1 1.95922 0.00004 -0.00009 0.00463 0.00460 1.96381 D2 -1.96214 -0.00004 -0.00014 0.00815 0.00796 -1.95418 D3 2.43067 0.00001 0.00005 0.00228 0.00240 2.43307 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.032484 0.001800 NO RMS Displacement 0.015040 0.001200 NO Predicted change in Energy=-2.006715D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.117523 -0.198712 -0.912905 2 8 0 0.122827 0.198083 3.442457 3 1 0 0.964765 0.099783 3.899852 4 1 0 -0.332810 0.912454 3.900492 5 1 0 -0.632257 -1.011623 -0.951794 6 1 0 -0.007043 -0.020246 0.028772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.380000 0.000000 3 H 4.941971 0.963188 0.000000 4 H 4.944677 0.963186 1.531057 0.000000 5 H 0.962958 4.619847 5.227253 5.228424 0.000000 6 H 0.964786 3.423124 3.993004 3.995781 1.528146 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.5784711 2.8718648 2.8695458 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.3320771990 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= 78 RedAO= T EigKep= 2.51D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.005292 0.001984 0.002654 Rot= 0.999999 0.000489 0.000733 0.001128 Ang= 0.16 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921608505 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0032 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 0.000046220 0.000077001 0.001102800 2 8 -0.000061408 -0.000106945 -0.001140107 3 1 0.000000065 -0.000004124 -0.000005288 4 1 -0.000004727 0.000000256 -0.000007634 5 1 0.000000670 -0.000000053 -0.000001454 6 1 0.000019180 0.000033864 0.000051683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140107 RMS 0.000375914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000760253 RMS 0.000240336 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.65D-06 DEPred=-2.01D-06 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 4.7036D-01 1.0617D-01 Trust test= 8.23D-01 RLast= 3.54D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08434 R2 -0.01509 0.55491 R3 0.11854 -0.00446 0.25565 R4 -0.00238 -0.00293 -0.00146 0.53857 R5 -0.00323 -0.00537 -0.00136 -0.00707 0.53957 R6 -0.05389 0.00056 -0.09866 -0.00096 -0.00103 A1 0.01591 0.02246 0.02294 0.00291 0.00313 A2 -0.00097 -0.00193 -0.00079 0.02809 0.02927 A3 -0.00147 -0.00264 -0.00208 -0.00345 -0.00211 A4 -0.00158 -0.00155 -0.00246 -0.00319 -0.00145 A5 -0.01195 0.00013 -0.02236 0.00025 0.00011 A6 0.00018 -0.00006 0.00017 -0.00029 -0.00028 D1 -0.00191 0.00065 -0.00343 -0.00115 -0.00081 D2 0.00188 -0.00061 0.00339 0.00120 0.00084 D3 -0.00109 0.00238 -0.00231 0.00180 0.00091 R6 A1 A2 A3 A4 R6 0.07185 A1 -0.00712 0.15693 A2 0.00219 -0.00126 0.08593 A3 -0.00008 -0.00004 -0.01838 0.02766 A4 0.00087 -0.00063 -0.02111 0.02058 0.01920 A5 0.01599 -0.00284 0.00552 -0.00166 -0.00127 A6 0.00007 0.00006 -0.00047 -0.00042 0.00080 D1 0.00172 -0.00144 -0.01921 0.00674 0.00684 D2 -0.00175 0.00145 0.01943 -0.00671 -0.00723 D3 0.00174 -0.00135 -0.00427 -0.01138 -0.00766 A5 A6 D1 D2 D3 A5 0.00578 A6 0.00007 0.00177 D1 -0.00110 -0.00036 0.00619 D2 0.00114 0.00013 -0.00603 0.00630 D3 0.00074 -0.00043 0.00099 -0.00087 0.00888 ITU= 1 1 0 Eigenvalues --- 0.00019 0.00033 0.00089 0.00199 0.00290 Eigenvalues --- 0.10627 0.15153 0.27334 0.53369 0.54587 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.86999183D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.51534 0.48466 Iteration 1 RMS(Cart)= 0.01245051 RMS(Int)= 0.00013495 Iteration 2 RMS(Cart)= 0.00011386 RMS(Int)= 0.00003991 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003991 Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000894 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000954 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.27700 -0.00076 -0.00000 0.00000 -0.00000 8.27700 R2 1.81973 -0.00000 0.00001 -0.00000 0.00001 1.81974 R3 1.82318 -0.00034 0.00104 -0.00103 0.00009 1.82328 R4 1.82016 -0.00000 -0.00007 0.00006 -0.00001 1.82015 R5 1.82016 -0.00000 -0.00006 0.00006 -0.00001 1.82015 R6 6.46877 -0.00040 0.00173 0.00331 0.00513 6.47389 A1 1.83049 0.00000 -0.00012 -0.00010 -0.00023 1.83026 A2 1.83731 0.00000 0.00079 -0.00078 -0.00004 1.83727 A3 2.09465 -0.00000 0.00514 0.00112 0.00625 2.10090 A4 2.09854 -0.00001 -0.00944 0.01243 0.00296 2.10150 A5 2.99655 -0.00012 -0.01234 -0.01114 -0.02344 2.97310 A6 3.14131 -0.00000 -0.00079 0.00132 0.00053 3.14184 D1 1.96381 -0.00001 -0.00223 -0.01096 -0.01325 1.95056 D2 -1.95418 0.00001 -0.00386 0.00928 0.00548 -1.94870 D3 2.43307 -0.00001 -0.00116 0.01451 0.01330 2.44636 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.028956 0.001800 NO RMS Displacement 0.012448 0.001200 NO Predicted change in Energy=-2.453823D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.120649 -0.201391 -0.916901 2 8 0 0.124539 0.200093 3.437762 3 1 0 0.962009 0.095230 3.901840 4 1 0 -0.334599 0.909384 3.900168 5 1 0 -0.633373 -1.016271 -0.936471 6 1 0 0.000032 -0.007307 0.020477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.380000 0.000000 3 H 4.947767 0.963183 0.000000 4 H 4.948106 0.963183 1.531027 0.000000 5 H 0.962964 4.603030 5.214397 5.214450 0.000000 6 H 0.964836 3.425837 4.000112 4.000538 1.528057 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.4070187 2.8722763 2.8699919 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.3327860187 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= 78 RedAO= T EigKep= 2.52D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.003031 -0.002240 -0.005746 Rot= 1.000000 0.000351 -0.000409 -0.000219 Ang= 0.07 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921608798 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0032 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 0.000068633 0.000111387 0.001153105 2 8 -0.000058128 -0.000096206 -0.001134903 3 1 0.000005674 -0.000009567 -0.000006428 4 1 -0.000011276 0.000000708 -0.000007374 5 1 -0.000000288 -0.000000542 0.000000083 6 1 -0.000004615 -0.000005780 -0.000004484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153105 RMS 0.000383538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776223 RMS 0.000244766 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.93D-07 DEPred=-2.45D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.17D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08367 R2 -0.01506 0.55491 R3 0.11721 -0.00440 0.25295 R4 -0.00219 -0.00293 -0.00109 0.53857 R5 -0.00311 -0.00537 -0.00111 -0.00707 0.53956 R6 -0.05319 0.00054 -0.09729 -0.00114 -0.00116 A1 0.01586 0.02246 0.02284 0.00294 0.00315 A2 -0.00026 -0.00193 0.00051 0.02822 0.02936 A3 -0.00169 -0.00265 -0.00240 -0.00348 -0.00210 A4 -0.00185 -0.00156 -0.00287 -0.00324 -0.00148 A5 -0.01162 0.00014 -0.02160 0.00028 0.00012 A6 0.00017 -0.00006 0.00015 -0.00030 -0.00029 D1 -0.00198 0.00064 -0.00353 -0.00117 -0.00082 D2 0.00196 -0.00060 0.00350 0.00123 0.00085 D3 -0.00091 0.00238 -0.00197 0.00181 0.00091 R6 A1 A2 A3 A4 R6 0.07114 A1 -0.00707 0.15693 A2 0.00174 -0.00114 0.08645 A3 0.00005 -0.00008 -0.01894 0.02791 A4 0.00100 -0.00068 -0.02145 0.02086 0.01939 A5 0.01575 -0.00277 0.00603 -0.00206 -0.00168 A6 0.00006 0.00006 -0.00046 -0.00037 0.00081 D1 0.00175 -0.00146 -0.01940 0.00686 0.00693 D2 -0.00176 0.00146 0.01965 -0.00686 -0.00735 D3 0.00158 -0.00132 -0.00412 -0.01143 -0.00773 A5 A6 D1 D2 D3 A5 0.00562 A6 0.00005 0.00176 D1 -0.00128 -0.00035 0.00624 D2 0.00132 0.00012 -0.00608 0.00637 D3 0.00081 -0.00044 0.00096 -0.00083 0.00889 ITU= 0 1 1 0 Eigenvalues --- 0.00019 0.00032 0.00088 0.00182 0.00283 Eigenvalues --- 0.10753 0.15148 0.27090 0.53372 0.54587 Eigenvalues --- 0.557871000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.93126594D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.59495 0.31972 0.08533 Iteration 1 RMS(Cart)= 0.00427750 RMS(Int)= 0.00002060 Iteration 2 RMS(Cart)= 0.00001411 RMS(Int)= 0.00001345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001345 Iteration 1 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.27700 -0.00078 -0.00000 0.00000 0.00000 8.27700 R2 1.81974 0.00000 -0.00000 -0.00000 -0.00000 1.81974 R3 1.82328 -0.00038 0.00015 -0.00015 -0.00005 1.82323 R4 1.82015 0.00000 -0.00001 0.00001 -0.00000 1.82015 R5 1.82015 0.00000 -0.00001 0.00001 -0.00000 1.82015 R6 6.47389 -0.00038 -0.00177 0.00004 -0.00178 6.47212 A1 1.83026 -0.00000 0.00007 0.00000 0.00007 1.83034 A2 1.83727 0.00001 0.00015 -0.00001 0.00016 1.83743 A3 2.10090 -0.00001 -0.00163 -0.00014 -0.00176 2.09914 A4 2.10150 -0.00001 -0.00286 0.00021 -0.00263 2.09887 A5 2.97310 -0.00008 0.00732 0.00049 0.00780 2.98091 A6 3.14184 -0.00000 -0.00035 0.00037 0.00002 3.14186 D1 1.95056 -0.00001 0.00497 -0.00149 0.00349 1.95405 D2 -1.94870 0.00001 -0.00290 -0.00153 -0.00444 -1.95314 D3 2.44636 -0.00000 -0.00559 -0.00001 -0.00560 2.44077 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.009566 0.001800 NO RMS Displacement 0.004277 0.001200 NO Predicted change in Energy=-1.588965D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.120058 -0.200104 -0.915409 2 8 0 0.123943 0.198886 3.439551 3 1 0 0.962873 0.096515 3.901543 4 1 0 -0.333706 0.910887 3.899260 5 1 0 -0.632372 -1.015057 -0.941533 6 1 0 -0.002721 -0.011388 0.023462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.380000 0.000000 3 H 4.946084 0.963182 0.000000 4 H 4.945804 0.963182 1.531118 0.000000 5 H 0.962962 4.608641 5.218791 5.218404 0.000000 6 H 0.964811 3.424898 3.997940 3.997743 1.528080 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.3721312 2.8722135 2.8699304 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.3327968060 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= 78 RedAO= T EigKep= 2.52D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000442 0.001063 0.002171 Rot= 1.000000 -0.000198 0.000087 -0.000041 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921608813 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -V/T= 2.0032 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 0.000059584 0.000097741 0.001128593 2 8 -0.000065408 -0.000107131 -0.001152099 3 1 -0.000000949 0.000001359 0.000000820 4 1 0.000001486 -0.000000359 0.000000832 5 1 0.000000331 0.000000264 -0.000000703 6 1 0.000004956 0.000008126 0.000022558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152099 RMS 0.000382283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000768330 RMS 0.000242327 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.50D-08 DEPred=-1.59D-08 R= 9.44D-01 Trust test= 9.44D-01 RLast= 1.17D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08376 R2 -0.01515 0.55492 R3 0.11763 -0.00460 0.25425 R4 -0.00240 -0.00291 -0.00150 0.53856 R5 -0.00329 -0.00535 -0.00147 -0.00709 0.53953 R6 -0.05352 0.00066 -0.09831 -0.00085 -0.00091 A1 0.01590 0.02245 0.02295 0.00292 0.00313 A2 -0.00208 -0.00179 -0.00315 0.02845 0.02953 A3 -0.00083 -0.00274 -0.00057 -0.00360 -0.00217 A4 -0.00082 -0.00164 -0.00074 -0.00340 -0.00160 A5 -0.01222 0.00020 -0.02284 0.00035 0.00016 A6 0.00025 -0.00007 0.00031 -0.00032 -0.00031 D1 -0.00153 0.00061 -0.00263 -0.00121 -0.00084 D2 0.00151 -0.00057 0.00259 0.00128 0.00088 D3 -0.00098 0.00240 -0.00215 0.00184 0.00093 R6 A1 A2 A3 A4 R6 0.07171 A1 -0.00716 0.15694 A2 0.00420 -0.00136 0.08811 A3 -0.00102 0.00004 -0.02024 0.02855 A4 -0.00034 -0.00054 -0.02260 0.02162 0.02011 A5 0.01662 -0.00284 0.00689 -0.00259 -0.00224 A6 -0.00006 0.00007 -0.00048 -0.00030 0.00083 D1 0.00117 -0.00140 -0.01979 0.00714 0.00720 D2 -0.00118 0.00141 0.02006 -0.00715 -0.00763 D3 0.00166 -0.00133 -0.00372 -0.01157 -0.00794 A5 A6 D1 D2 D3 A5 0.00596 A6 0.00001 0.00175 D1 -0.00146 -0.00033 0.00632 D2 0.00152 0.00011 -0.00618 0.00647 D3 0.00094 -0.00047 0.00087 -0.00074 0.00890 ITU= 0 0 1 1 0 Eigenvalues --- 0.00019 0.00033 0.00088 0.00177 0.00279 Eigenvalues --- 0.11074 0.15149 0.27311 0.53380 0.54587 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.09965167D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.76251 0.33785 -0.09483 -0.00554 Iteration 1 RMS(Cart)= 0.00215879 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.27700 -0.00077 -0.00000 0.00000 -0.00000 8.27700 R2 1.81974 -0.00000 0.00000 0.00000 0.00000 1.81974 R3 1.82323 -0.00036 0.00001 0.00003 0.00005 1.82328 R4 1.82015 -0.00000 0.00000 -0.00000 -0.00000 1.82015 R5 1.82015 -0.00000 0.00000 -0.00000 -0.00000 1.82015 R6 6.47212 -0.00039 0.00092 -0.00005 0.00087 6.47299 A1 1.83034 0.00000 -0.00004 0.00000 -0.00004 1.83030 A2 1.83743 -0.00001 -0.00005 0.00003 -0.00002 1.83741 A3 2.09914 0.00000 0.00099 0.00008 0.00106 2.10021 A4 2.09887 -0.00000 0.00103 -0.00006 0.00097 2.09983 A5 2.98091 -0.00009 -0.00406 0.00008 -0.00399 2.97692 A6 3.14186 0.00000 0.00006 -0.00007 -0.00002 3.14184 D1 1.95405 -0.00000 -0.00213 -0.00005 -0.00218 1.95187 D2 -1.95314 0.00000 0.00165 0.00001 0.00166 -1.95148 D3 2.44077 -0.00001 0.00268 0.00009 0.00277 2.44353 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004902 0.001800 NO RMS Displacement 0.002159 0.001200 NO Predicted change in Energy=-8.421294D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.120481 -0.200669 -0.916146 2 8 0 0.124274 0.199413 3.438670 3 1 0 0.962405 0.095758 3.901824 4 1 0 -0.334091 0.910238 3.899483 5 1 0 -0.632701 -1.015783 -0.938939 6 1 0 -0.001446 -0.009220 0.021983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.379999 0.000000 3 H 4.947054 0.963182 0.000000 4 H 4.946718 0.963182 1.531106 0.000000 5 H 0.962963 4.605776 5.216596 5.216229 0.000000 6 H 0.964836 3.425358 3.999149 3.998882 1.528079 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.3745411 2.8722599 2.8699771 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.3327729276 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= 78 RedAO= T EigKep= 2.52D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000369 -0.000458 -0.001071 Rot= 1.000000 0.000085 -0.000060 -0.000008 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921608822 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0032 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 0.000065803 0.000107587 0.001152866 2 8 -0.000064179 -0.000104952 -0.001149277 3 1 0.000000285 -0.000000321 -0.000000196 4 1 -0.000000560 -0.000000120 -0.000000160 5 1 0.000000034 -0.000000109 0.000000086 6 1 -0.000001383 -0.000002084 -0.000003319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152866 RMS 0.000385933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776517 RMS 0.000244827 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.56D-09 DEPred=-8.42D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.82D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08181 R2 -0.01513 0.55492 R3 0.11360 -0.00456 0.24589 R4 -0.00272 -0.00290 -0.00214 0.53853 R5 -0.00359 -0.00534 -0.00208 -0.00713 0.53949 R6 -0.05134 0.00066 -0.09383 -0.00045 -0.00054 A1 0.01562 0.02246 0.02235 0.00288 0.00309 A2 -0.00282 -0.00172 -0.00450 0.02847 0.02949 A3 -0.00076 -0.00279 -0.00048 -0.00367 -0.00221 A4 -0.00076 -0.00169 -0.00074 -0.00348 -0.00163 A5 -0.01191 0.00022 -0.02218 0.00044 0.00024 A6 0.00025 -0.00007 0.00029 -0.00033 -0.00032 D1 -0.00129 0.00059 -0.00217 -0.00121 -0.00082 D2 0.00128 -0.00055 0.00217 0.00128 0.00086 D3 -0.00095 0.00241 -0.00211 0.00187 0.00095 R6 A1 A2 A3 A4 R6 0.06925 A1 -0.00684 0.15689 A2 0.00566 -0.00137 0.08927 A3 -0.00129 0.00003 -0.02150 0.02922 A4 -0.00074 -0.00059 -0.02378 0.02247 0.02103 A5 0.01621 -0.00281 0.00717 -0.00256 -0.00223 A6 -0.00010 0.00006 -0.00051 -0.00022 0.00088 D1 0.00074 -0.00139 -0.02012 0.00746 0.00753 D2 -0.00078 0.00140 0.02042 -0.00748 -0.00797 D3 0.00161 -0.00133 -0.00337 -0.01166 -0.00811 A5 A6 D1 D2 D3 A5 0.00593 A6 0.00000 0.00175 D1 -0.00152 -0.00032 0.00641 D2 0.00158 0.00010 -0.00627 0.00657 D3 0.00092 -0.00050 0.00079 -0.00066 0.00889 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00018 0.00032 0.00088 0.00184 0.00277 Eigenvalues --- 0.11358 0.15133 0.26346 0.53379 0.54587 Eigenvalues --- 0.557841000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.02050592D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.68512 0.36807 -0.05320 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00094956 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000017 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 8.27700 -0.00078 0.00000 0.00000 0.00000 8.27700 R2 1.81974 0.00000 -0.00000 -0.00000 -0.00000 1.81974 R3 1.82328 -0.00038 -0.00002 0.00001 -0.00000 1.82327 R4 1.82015 0.00000 0.00000 0.00000 0.00000 1.82015 R5 1.82015 0.00000 0.00000 0.00000 0.00000 1.82015 R6 6.47299 -0.00038 -0.00037 -0.00004 -0.00041 6.47258 A1 1.83030 -0.00000 0.00002 0.00000 0.00002 1.83032 A2 1.83741 -0.00000 0.00001 -0.00001 0.00000 1.83741 A3 2.10021 0.00000 -0.00043 0.00004 -0.00039 2.09981 A4 2.09983 -0.00000 -0.00044 0.00004 -0.00041 2.09942 A5 2.97692 -0.00009 0.00167 0.00011 0.00178 2.97870 A6 3.14184 0.00000 0.00001 -0.00000 0.00001 3.14185 D1 1.95187 -0.00000 0.00087 -0.00007 0.00080 1.95267 D2 -1.95148 0.00000 -0.00076 -0.00001 -0.00077 -1.95225 D3 2.44353 -0.00000 -0.00117 0.00009 -0.00108 2.44245 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002196 0.001800 NO RMS Displacement 0.000950 0.001200 YES Predicted change in Energy=-3.836579D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.38 -DE/DX = -0.0008 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9648 -DE/DX = -0.0004 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.4254 -DE/DX = -0.0004 ! ! A1 A(5,1,6) 104.8685 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2759 -DE/DX = 0.0 ! ! A3 A(3,2,6) 120.333 -DE/DX = 0.0 ! ! A4 A(4,2,6) 120.3114 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 170.565 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0142 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 111.8339 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -111.8116 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 140.0042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01161479 RMS(Int)= 0.00840233 Iteration 2 RMS(Cart)= 0.00003019 RMS(Int)= 0.00840232 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00840232 Iteration 1 RMS(Cart)= 0.00382042 RMS(Int)= 0.00276869 Iteration 2 RMS(Cart)= 0.00125826 RMS(Int)= 0.00305933 Iteration 3 RMS(Cart)= 0.00041460 RMS(Int)= 0.00326494 Iteration 4 RMS(Cart)= 0.00013663 RMS(Int)= 0.00334200 Iteration 5 RMS(Cart)= 0.00004503 RMS(Int)= 0.00336831 Iteration 6 RMS(Cart)= 0.00001484 RMS(Int)= 0.00337708 Iteration 7 RMS(Cart)= 0.00000489 RMS(Int)= 0.00337998 Iteration 8 RMS(Cart)= 0.00000161 RMS(Int)= 0.00338094 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.00338125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.122066 -0.203263 -0.932196 2 8 0 0.125783 0.201901 3.452152 3 1 0 0.964654 0.099240 3.914185 4 1 0 -0.331953 0.913787 3.911952 5 1 0 -0.634218 -1.018238 -0.960718 6 1 0 -0.004241 -0.013690 0.021501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.410000 0.000000 3 H 4.975931 0.963182 0.000000 4 H 4.975704 0.963182 1.531235 0.000000 5 H 0.962963 4.641095 5.250699 5.250429 0.000000 6 H 0.979468 3.439877 4.013042 4.012882 1.539721 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.5631170 2.8342348 2.8319764 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.1875729616 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= 78 RedAO= T EigKep= 2.58D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000608 -0.001000 -0.001699 Rot= 1.000000 0.000182 -0.000109 0.000006 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921347265 A.U. after 8 cycles NFock= 8 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 0.002045867 0.003286741 0.014214025 2 8 -0.000069852 -0.000114268 -0.001159623 3 1 -0.000012355 0.000014960 0.000011798 4 1 0.000018630 -0.000004806 0.000011720 5 1 -0.000081864 -0.000129497 0.000425060 6 1 -0.001900427 -0.003053131 -0.013502979 ------------------------------------------------------------------- Cartesian Forces: Max 0.014214025 RMS 0.004795010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009802935 RMS 0.003094584 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 0.08181 R2 -0.01513 0.55492 R3 0.11360 -0.00456 0.24589 R4 -0.00272 -0.00290 -0.00214 0.53853 R5 -0.00359 -0.00534 -0.00208 -0.00713 0.53949 R6 -0.05134 0.00066 -0.09383 -0.00045 -0.00054 A1 0.01562 0.02246 0.02235 0.00288 0.00309 A2 -0.00282 -0.00172 -0.00450 0.02847 0.02949 A3 -0.00076 -0.00279 -0.00048 -0.00367 -0.00221 A4 -0.00076 -0.00169 -0.00074 -0.00348 -0.00163 A5 -0.01191 0.00022 -0.02218 0.00044 0.00024 A6 0.00025 -0.00007 0.00029 -0.00033 -0.00032 D1 -0.00129 0.00059 -0.00217 -0.00121 -0.00082 D2 0.00128 -0.00055 0.00217 0.00128 0.00086 D3 -0.00095 0.00241 -0.00211 0.00187 0.00095 R6 A1 A2 A3 A4 R6 0.06925 A1 -0.00684 0.15689 A2 0.00566 -0.00137 0.08927 A3 -0.00129 0.00003 -0.02150 0.02922 A4 -0.00074 -0.00059 -0.02378 0.02247 0.02103 A5 0.01621 -0.00281 0.00717 -0.00256 -0.00223 A6 -0.00010 0.00006 -0.00051 -0.00022 0.00088 D1 0.00074 -0.00139 -0.02012 0.00746 0.00753 D2 -0.00078 0.00140 0.02042 -0.00748 -0.00797 D3 0.00161 -0.00133 -0.00337 -0.01166 -0.00811 A5 A6 D1 D2 D3 A5 0.00593 A6 0.00000 0.00175 D1 -0.00152 -0.00032 0.00641 D2 0.00158 0.00010 -0.00627 0.00657 D3 0.00092 -0.00050 0.00079 -0.00066 0.00889 ITU= 0 Eigenvalues --- 0.00018 0.00032 0.00088 0.00184 0.00277 Eigenvalues --- 0.11359 0.15133 0.26324 0.53379 0.54587 Eigenvalues --- 0.557841000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.91439927D-04 EMin= 1.84945024D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01937295 RMS(Int)= 0.00029749 Iteration 2 RMS(Cart)= 0.00029036 RMS(Int)= 0.00009496 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009496 Iteration 1 RMS(Cart)= 0.00004355 RMS(Int)= 0.00003093 Iteration 2 RMS(Cart)= 0.00001429 RMS(Int)= 0.00003417 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00003645 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00003730 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00003759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.33369 -0.00534 0.00000 0.00000 0.00000 8.33369 R2 1.81974 0.00014 0.00000 0.00000 0.00000 1.81974 R3 1.85093 -0.00980 0.00000 -0.02802 -0.02771 1.82322 R4 1.82015 -0.00001 0.00000 -0.00001 -0.00001 1.82014 R5 1.82015 -0.00001 0.00000 -0.00001 -0.00001 1.82014 R6 6.50043 0.00419 0.00000 0.03498 0.03529 6.53571 A1 1.83032 -0.00078 0.00000 -0.00009 -0.00009 1.83023 A2 1.83763 0.00005 0.00000 -0.00139 -0.00141 1.83622 A3 2.09977 -0.00000 0.00000 -0.00089 -0.00093 2.09884 A4 2.09955 0.00005 0.00000 0.01094 0.01092 2.11046 A5 2.98493 0.00092 0.00000 -0.03172 -0.03164 2.95330 A6 3.14184 -0.00000 0.00000 0.00093 0.00093 3.14277 D1 1.95302 0.00012 0.00000 -0.00481 -0.00481 1.94821 D2 -1.95259 -0.00012 0.00000 0.01425 0.01425 -1.93835 D3 2.44279 0.00012 0.00000 0.00910 0.00913 2.45192 Item Value Threshold Converged? Maximum Force 0.007199 0.000450 NO RMS Force 0.002688 0.000300 NO Maximum Displacement 0.043962 0.001800 NO RMS Displacement 0.019300 0.001200 NO Predicted change in Energy=-1.961775D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.122822 -0.207930 -0.934815 2 8 0 0.125206 0.204708 3.448826 3 1 0 0.962117 0.095931 3.913005 4 1 0 -0.334858 0.908302 3.918937 5 1 0 -0.638511 -1.021169 -0.937455 6 1 0 0.006827 -0.000104 -0.001623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.410000 0.000000 3 H 4.977026 0.963179 0.000000 4 H 4.984961 0.963176 1.530400 0.000000 5 H 0.962964 4.617954 5.228468 5.234463 0.000000 6 H 0.964804 3.458549 4.030647 4.038903 1.528011 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.1770295 2.8343374 2.8321667 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2515952051 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= 78 RedAO= T EigKep= 2.54D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000668 -0.004403 -0.003933 Rot= 1.000000 0.000621 0.000041 0.000471 Ang= 0.09 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921544033 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0032 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 0.000092974 0.000135588 0.001136088 2 8 -0.000009371 -0.000038621 -0.001017095 3 1 0.000052732 -0.000078333 -0.000037903 4 1 -0.000097833 0.000016230 -0.000048358 5 1 -0.000005712 -0.000005716 0.000005113 6 1 -0.000032789 -0.000029148 -0.000037846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136088 RMS 0.000363605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000756815 RMS 0.000242205 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= -1.97D-04 DEPred=-1.96D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.87D-02 DXNew= 4.7036D-01 1.7611D-01 Trust test= 1.00D+00 RLast= 5.87D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08164 R2 -0.01504 0.55491 R3 0.11312 -0.00437 0.24462 R4 -0.00230 -0.00291 -0.00129 0.53854 R5 -0.00319 -0.00535 -0.00127 -0.00712 0.53950 R6 -0.05140 0.00058 -0.09381 -0.00086 -0.00093 A1 0.01552 0.02247 0.02212 0.00295 0.00316 A2 -0.00098 -0.00178 -0.00071 0.02848 0.02950 A3 -0.00066 -0.00279 -0.00027 -0.00367 -0.00221 A4 -0.00110 -0.00168 -0.00143 -0.00349 -0.00164 A5 -0.01140 0.00018 -0.02111 0.00035 0.00016 A6 0.00014 -0.00006 0.00006 -0.00033 -0.00032 D1 -0.00166 0.00060 -0.00292 -0.00122 -0.00084 D2 0.00162 -0.00056 0.00286 0.00129 0.00087 D3 -0.00124 0.00242 -0.00271 0.00186 0.00094 R6 A1 A2 A3 A4 R6 0.06953 A1 -0.00678 0.15686 A2 0.00384 -0.00106 0.08927 A3 -0.00138 0.00004 -0.02152 0.02922 A4 -0.00040 -0.00064 -0.02382 0.02247 0.02105 A5 0.01576 -0.00271 0.00677 -0.00258 -0.00217 A6 0.00001 0.00004 -0.00051 -0.00022 0.00089 D1 0.00111 -0.00145 -0.02018 0.00746 0.00755 D2 -0.00112 0.00145 0.02048 -0.00748 -0.00798 D3 0.00190 -0.00138 -0.00341 -0.01166 -0.00810 A5 A6 D1 D2 D3 A5 0.00572 A6 0.00003 0.00175 D1 -0.00146 -0.00031 0.00644 D2 0.00152 0.00009 -0.00630 0.00660 D3 0.00098 -0.00049 0.00081 -0.00067 0.00890 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00018 0.00032 0.00088 0.00185 0.00277 Eigenvalues --- 0.11386 0.15136 0.26312 0.53378 0.54587 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.18830756D-07 EMin= 1.84887123D-04 Quartic linear search produced a step of 0.00026. Iteration 1 RMS(Cart)= 0.01148404 RMS(Int)= 0.00012175 Iteration 2 RMS(Cart)= 0.00009775 RMS(Int)= 0.00004994 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004994 Iteration 1 RMS(Cart)= 0.00002262 RMS(Int)= 0.00001631 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00001802 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00001923 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00001969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.33369 -0.00076 0.00000 0.00000 -0.00000 8.33369 R2 1.81974 0.00001 0.00000 -0.00000 -0.00000 1.81974 R3 1.82322 -0.00040 -0.00001 -0.00036 -0.00021 1.82301 R4 1.82014 0.00004 -0.00000 -0.00000 -0.00000 1.82014 R5 1.82014 0.00004 -0.00000 0.00001 0.00001 1.82015 R6 6.53571 -0.00035 0.00001 -0.00543 -0.00526 6.53045 A1 1.83023 -0.00001 -0.00000 0.00018 0.00018 1.83040 A2 1.83622 0.00012 -0.00000 0.00096 0.00094 1.83716 A3 2.09884 -0.00004 -0.00000 0.00191 0.00190 2.10074 A4 2.11046 -0.00006 0.00000 -0.00811 -0.00812 2.10235 A5 2.95330 -0.00005 -0.00001 0.02161 0.02164 2.97494 A6 3.14277 -0.00001 0.00000 -0.00149 -0.00149 3.14128 D1 1.94821 -0.00003 -0.00000 0.00159 0.00158 1.94979 D2 -1.93835 0.00004 0.00000 -0.01109 -0.01107 -1.94942 D3 2.45192 0.00001 0.00000 -0.00500 -0.00500 2.44692 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.026883 0.001800 NO RMS Displacement 0.011509 0.001200 NO Predicted change in Energy=-4.173987D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.122225 -0.204073 -0.931490 2 8 0 0.125922 0.202866 3.452676 3 1 0 0.963686 0.097828 3.916176 4 1 0 -0.332566 0.912413 3.915328 5 1 0 -0.634691 -1.019101 -0.951680 6 1 0 -0.002167 -0.010196 0.005865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.409999 0.000000 3 H 4.976969 0.963178 0.000000 4 H 4.978196 0.963179 1.530953 0.000000 5 H 0.962964 4.633583 5.243888 5.244979 0.000000 6 H 0.964696 3.455765 4.029277 4.030418 1.528028 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.4797262 2.8338512 2.8316201 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2508257031 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= 78 RedAO= T EigKep= 2.54D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000590 0.003770 0.004750 Rot= 1.000000 -0.000478 -0.000054 -0.000386 Ang= -0.07 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921544476 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0032 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 0.000052319 0.000085173 0.001033676 2 8 -0.000054711 -0.000090271 -0.001093860 3 1 0.000009894 -0.000014588 -0.000005614 4 1 -0.000017533 0.000001619 -0.000007780 5 1 -0.000000868 -0.000001118 -0.000001048 6 1 0.000010897 0.000019185 0.000074626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093860 RMS 0.000356910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722012 RMS 0.000228194 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.43D-07 DEPred=-4.17D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.68D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08337 R2 -0.01526 0.55490 R3 0.11718 -0.00482 0.25400 R4 -0.00326 -0.00298 -0.00321 0.53813 R5 -0.00419 -0.00541 -0.00329 -0.00747 0.53922 R6 -0.05341 0.00086 -0.09853 0.00034 0.00030 A1 0.01599 0.02245 0.02318 0.00285 0.00304 A2 -0.00425 -0.00202 -0.00729 0.02708 0.02832 A3 0.00053 -0.00272 0.00214 -0.00322 -0.00184 A4 0.00058 -0.00160 0.00201 -0.00297 -0.00122 A5 -0.01308 0.00019 -0.02470 0.00028 0.00017 A6 0.00044 -0.00006 0.00070 -0.00026 -0.00027 D1 -0.00092 0.00065 -0.00142 -0.00093 -0.00059 D2 0.00087 -0.00062 0.00135 0.00096 0.00059 D3 -0.00159 0.00237 -0.00336 0.00159 0.00071 R6 A1 A2 A3 A4 R6 0.07182 A1 -0.00735 0.15697 A2 0.00795 -0.00140 0.08447 A3 -0.00287 0.00018 -0.01996 0.02872 A4 -0.00248 -0.00043 -0.02203 0.02190 0.02042 A5 0.01779 -0.00299 0.00654 -0.00255 -0.00225 A6 -0.00036 0.00008 -0.00028 -0.00030 0.00081 D1 0.00018 -0.00137 -0.01918 0.00714 0.00718 D2 -0.00018 0.00137 0.01934 -0.00711 -0.00755 D3 0.00235 -0.00140 -0.00431 -0.01136 -0.00774 A5 A6 D1 D2 D3 A5 0.00628 A6 -0.00001 0.00174 D1 -0.00143 -0.00036 0.00623 D2 0.00145 0.00015 -0.00606 0.00632 D3 0.00084 -0.00044 0.00100 -0.00088 0.00875 ITU= 0 1 0 Eigenvalues --- 0.00019 0.00036 0.00088 0.00159 0.00277 Eigenvalues --- 0.10693 0.15145 0.27489 0.53278 0.54587 Eigenvalues --- 0.557831000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.98790104D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71070 0.28930 Iteration 1 RMS(Cart)= 0.00322561 RMS(Int)= 0.00001538 Iteration 2 RMS(Cart)= 0.00000897 RMS(Int)= 0.00001171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001171 Iteration 1 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.33369 -0.00072 0.00000 0.00000 0.00000 8.33369 R2 1.81974 0.00000 0.00000 0.00001 0.00001 1.81975 R3 1.82301 -0.00031 0.00006 0.00012 0.00014 1.82315 R4 1.82014 0.00001 0.00000 0.00000 0.00000 1.82015 R5 1.82015 0.00001 -0.00000 0.00000 0.00000 1.82015 R6 6.53045 -0.00039 0.00152 -0.00038 0.00111 6.53156 A1 1.83040 0.00000 -0.00005 -0.00002 -0.00007 1.83033 A2 1.83716 0.00002 -0.00027 0.00042 0.00014 1.83729 A3 2.10074 -0.00001 -0.00055 0.00387 0.00332 2.10406 A4 2.10235 -0.00001 0.00235 -0.00085 0.00149 2.10384 A5 2.97494 -0.00009 -0.00626 0.00110 -0.00517 2.96977 A6 3.14128 -0.00000 0.00043 -0.00013 0.00030 3.14158 D1 1.94979 -0.00001 -0.00046 -0.00448 -0.00494 1.94485 D2 -1.94942 0.00001 0.00320 0.00039 0.00360 -1.94582 D3 2.44692 -0.00000 0.00145 0.00583 0.00727 2.45419 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006330 0.001800 NO RMS Displacement 0.003227 0.001200 NO Predicted change in Energy=-2.527811D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.123108 -0.204782 -0.932728 2 8 0 0.127137 0.204183 3.451132 3 1 0 0.962874 0.096515 3.917679 4 1 0 -0.333335 0.911319 3.915503 5 1 0 -0.635104 -1.020210 -0.948331 6 1 0 -0.000505 -0.007288 0.003619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.410000 0.000000 3 H 4.979617 0.963179 0.000000 4 H 4.979480 0.963180 1.531035 0.000000 5 H 0.962968 4.629840 5.242009 5.242018 0.000000 6 H 0.964770 3.456351 4.032213 4.032053 1.528049 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.6252073 2.8337965 2.8315389 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2502416595 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= 78 RedAO= T EigKep= 2.54D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000662 -0.000355 -0.001839 Rot= 1.000000 0.000148 -0.000172 -0.000087 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921544508 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0032 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 0.000063409 0.000103685 0.001104882 2 8 -0.000059444 -0.000096229 -0.001098786 3 1 0.000002445 -0.000005392 -0.000003358 4 1 -0.000005864 -0.000001137 -0.000003803 5 1 -0.000000165 -0.000000186 -0.000000566 6 1 -0.000000382 -0.000000741 0.000001630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104882 RMS 0.000369366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745829 RMS 0.000235101 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.21D-08 DEPred=-2.53D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.15D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08658 R2 -0.01521 0.55489 R3 0.12336 -0.00477 0.26577 R4 -0.00261 -0.00301 -0.00213 0.53813 R5 -0.00334 -0.00541 -0.00173 -0.00734 0.53944 R6 -0.05701 0.00077 -0.10556 -0.00048 -0.00070 A1 0.01586 0.02243 0.02289 0.00277 0.00297 A2 -0.00467 -0.00228 -0.00899 0.02618 0.02786 A3 0.00110 -0.00258 0.00366 -0.00270 -0.00150 A4 0.00045 -0.00149 0.00211 -0.00266 -0.00112 A5 -0.01406 0.00017 -0.02658 0.00007 -0.00010 A6 0.00023 -0.00006 0.00029 -0.00032 -0.00033 D1 -0.00125 0.00069 -0.00190 -0.00085 -0.00062 D2 0.00111 -0.00067 0.00161 0.00082 0.00058 D3 -0.00218 0.00229 -0.00476 0.00124 0.00045 R6 A1 A2 A3 A4 R6 0.07585 A1 -0.00722 0.15697 A2 0.00799 -0.00164 0.07994 A3 -0.00331 0.00027 -0.01779 0.02772 A4 -0.00215 -0.00032 -0.02013 0.02095 0.01966 A5 0.01888 -0.00296 0.00657 -0.00268 -0.00217 A6 -0.00013 0.00009 -0.00031 -0.00031 0.00085 D1 0.00065 -0.00130 -0.01827 0.00665 0.00684 D2 -0.00054 0.00130 0.01827 -0.00656 -0.00714 D3 0.00291 -0.00144 -0.00550 -0.01085 -0.00719 A5 A6 D1 D2 D3 A5 0.00655 A6 0.00005 0.00175 D1 -0.00131 -0.00033 0.00610 D2 0.00136 0.00012 -0.00589 0.00611 D3 0.00100 -0.00042 0.00131 -0.00122 0.00851 ITU= 0 0 1 0 Eigenvalues --- 0.00019 0.00027 0.00087 0.00158 0.00282 Eigenvalues --- 0.10023 0.15203 0.29020 0.53270 0.54585 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.61115920D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12934 -0.09344 -0.03590 Iteration 1 RMS(Cart)= 0.00058664 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000161 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.33369 -0.00075 0.00000 0.00000 -0.00000 8.33369 R2 1.81975 0.00000 0.00000 -0.00000 -0.00000 1.81974 R3 1.82315 -0.00036 0.00001 -0.00000 0.00001 1.82316 R4 1.82015 0.00000 0.00000 -0.00000 -0.00000 1.82014 R5 1.82015 0.00000 0.00000 -0.00000 -0.00000 1.82014 R6 6.53156 -0.00037 -0.00005 -0.00021 -0.00026 6.53130 A1 1.83033 0.00000 -0.00000 0.00002 0.00002 1.83035 A2 1.83729 0.00001 0.00005 0.00003 0.00008 1.83737 A3 2.10406 -0.00000 0.00050 -0.00003 0.00047 2.10453 A4 2.10384 -0.00000 -0.00010 0.00044 0.00034 2.10418 A5 2.96977 -0.00009 0.00011 0.00089 0.00100 2.97077 A6 3.14158 0.00000 -0.00001 0.00024 0.00022 3.14181 D1 1.94485 -0.00001 -0.00058 0.00076 0.00018 1.94503 D2 -1.94582 0.00001 0.00007 0.00120 0.00127 -1.94455 D3 2.45419 -0.00000 0.00076 0.00050 0.00126 2.45545 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001299 0.001800 YES RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-4.116331D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.41 -DE/DX = -0.0007 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9648 -DE/DX = -0.0004 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.4564 -DE/DX = -0.0004 ! ! A1 A(5,1,6) 104.8704 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2692 -DE/DX = 0.0 ! ! A3 A(3,2,6) 120.5538 -DE/DX = 0.0 ! ! A4 A(4,2,6) 120.5409 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 170.1555 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 179.9994 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 111.4317 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -111.4874 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 140.6149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01167902 RMS(Int)= 0.00839696 Iteration 2 RMS(Cart)= 0.00003174 RMS(Int)= 0.00839695 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00839695 Iteration 1 RMS(Cart)= 0.00383717 RMS(Int)= 0.00276407 Iteration 2 RMS(Cart)= 0.00126224 RMS(Int)= 0.00305406 Iteration 3 RMS(Cart)= 0.00041542 RMS(Int)= 0.00325895 Iteration 4 RMS(Cart)= 0.00013674 RMS(Int)= 0.00333565 Iteration 5 RMS(Cart)= 0.00004501 RMS(Int)= 0.00336180 Iteration 6 RMS(Cart)= 0.00001482 RMS(Int)= 0.00337051 Iteration 7 RMS(Cart)= 0.00000488 RMS(Int)= 0.00337338 Iteration 8 RMS(Cart)= 0.00000161 RMS(Int)= 0.00337433 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.00337464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.124719 -0.207576 -0.949037 2 8 0 0.129069 0.207188 3.464256 3 1 0 0.965030 0.099909 3.930488 4 1 0 -0.331547 0.914451 3.928287 5 1 0 -0.637018 -1.022698 -0.969865 6 1 0 -0.002857 -0.011536 0.002745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.440000 0.000000 3 H 5.009178 0.963178 0.000000 4 H 5.008993 0.963178 1.531207 0.000000 5 H 0.962968 4.664862 5.276387 5.276149 0.000000 6 H 0.979374 3.470922 4.046775 4.046649 1.539669 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.9071003 2.7964616 2.7942125 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.1059948905 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= 78 RedAO= T EigKep= 2.61D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000500 -0.001046 -0.002107 Rot= 1.000000 0.000232 -0.000139 0.000009 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921286257 A.U. after 8 cycles NFock= 8 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 0.002096226 0.003367178 0.014116151 2 8 -0.000068185 -0.000111393 -0.001115360 3 1 -0.000012580 0.000014818 0.000011457 4 1 0.000018573 -0.000005223 0.000011381 5 1 -0.000079810 -0.000126132 0.000425359 6 1 -0.001954224 -0.003139248 -0.013448988 ------------------------------------------------------------------- Cartesian Forces: Max 0.014116151 RMS 0.004778495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009782721 RMS 0.003085756 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 0.08658 R2 -0.01521 0.55489 R3 0.12336 -0.00477 0.26577 R4 -0.00261 -0.00301 -0.00213 0.53813 R5 -0.00334 -0.00541 -0.00173 -0.00734 0.53944 R6 -0.05701 0.00077 -0.10556 -0.00048 -0.00070 A1 0.01586 0.02243 0.02289 0.00277 0.00297 A2 -0.00467 -0.00228 -0.00899 0.02618 0.02786 A3 0.00110 -0.00258 0.00366 -0.00270 -0.00150 A4 0.00045 -0.00149 0.00211 -0.00266 -0.00112 A5 -0.01406 0.00017 -0.02658 0.00007 -0.00010 A6 0.00023 -0.00006 0.00029 -0.00032 -0.00033 D1 -0.00125 0.00069 -0.00190 -0.00085 -0.00062 D2 0.00111 -0.00067 0.00161 0.00082 0.00058 D3 -0.00218 0.00229 -0.00476 0.00124 0.00045 R6 A1 A2 A3 A4 R6 0.07585 A1 -0.00722 0.15697 A2 0.00799 -0.00164 0.07994 A3 -0.00331 0.00027 -0.01779 0.02772 A4 -0.00215 -0.00032 -0.02013 0.02095 0.01966 A5 0.01888 -0.00296 0.00657 -0.00268 -0.00217 A6 -0.00013 0.00009 -0.00031 -0.00031 0.00085 D1 0.00065 -0.00130 -0.01827 0.00665 0.00684 D2 -0.00054 0.00130 0.01827 -0.00656 -0.00714 D3 0.00291 -0.00144 -0.00550 -0.01085 -0.00719 A5 A6 D1 D2 D3 A5 0.00655 A6 0.00005 0.00175 D1 -0.00131 -0.00033 0.00610 D2 0.00136 0.00012 -0.00589 0.00611 D3 0.00100 -0.00042 0.00131 -0.00122 0.00851 ITU= 0 Eigenvalues --- 0.00019 0.00027 0.00087 0.00158 0.00282 Eigenvalues --- 0.10024 0.15202 0.28997 0.53270 0.54585 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.57880757D-04 EMin= 1.88537524D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02171748 RMS(Int)= 0.00038081 Iteration 2 RMS(Cart)= 0.00035209 RMS(Int)= 0.00014736 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00014736 Iteration 1 RMS(Cart)= 0.00006849 RMS(Int)= 0.00004810 Iteration 2 RMS(Cart)= 0.00002241 RMS(Int)= 0.00005313 Iteration 3 RMS(Cart)= 0.00000733 RMS(Int)= 0.00005666 Iteration 4 RMS(Cart)= 0.00000240 RMS(Int)= 0.00005797 Iteration 5 RMS(Cart)= 0.00000079 RMS(Int)= 0.00005842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.39038 -0.00529 0.00000 0.00000 -0.00000 8.39038 R2 1.81975 0.00014 0.00000 0.00002 0.00002 1.81977 R3 1.85075 -0.00978 0.00000 -0.02564 -0.02516 1.82558 R4 1.82014 -0.00001 0.00000 0.00010 0.00010 1.82025 R5 1.82014 -0.00001 0.00000 0.00012 0.00012 1.82027 R6 6.55909 0.00419 0.00000 0.03469 0.03518 6.59427 A1 1.83035 -0.00078 0.00000 -0.00048 -0.00048 1.82987 A2 1.83759 0.00005 0.00000 -0.00347 -0.00345 1.83415 A3 2.10449 -0.00000 0.00000 -0.00408 -0.00408 2.10040 A4 2.10431 0.00006 0.00000 0.00591 0.00592 2.11023 A5 2.97731 0.00096 0.00000 -0.03905 -0.03892 2.93839 A6 3.14180 -0.00000 0.00000 0.00090 0.00090 3.14270 D1 1.94539 0.00013 0.00000 -0.00833 -0.00830 1.93710 D2 -1.94492 -0.00013 0.00000 -0.00298 -0.00301 -1.94793 D3 2.45581 0.00012 0.00000 -0.00426 -0.00423 2.45158 Item Value Threshold Converged? Maximum Force 0.007207 0.000450 NO RMS Force 0.002687 0.000300 NO Maximum Displacement 0.053472 0.001800 NO RMS Displacement 0.021629 0.001200 NO Predicted change in Energy=-1.791801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.127683 -0.211609 -0.951702 2 8 0 0.125747 0.206453 3.461300 3 1 0 0.961441 0.094892 3.927121 4 1 0 -0.331702 0.911272 3.932268 5 1 0 -0.637832 -1.028295 -0.941568 6 1 0 0.007988 0.007025 -0.020543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.439999 0.000000 3 H 5.008298 0.963234 0.000000 4 H 5.015541 0.963244 1.529287 0.000000 5 H 0.962981 4.636044 5.246271 5.254514 0.000000 6 H 0.966057 3.489537 4.062122 4.069123 1.528811 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.7193055 2.7972806 2.7953003 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.1657950558 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= 78 RedAO= T EigKep= 2.56D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.003998 -0.004601 -0.003719 Rot= 1.000000 0.000284 0.000031 0.000187 Ang= 0.04 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921479248 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0032 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 0.000296173 0.000457584 0.002332256 2 8 0.000079837 0.000118952 -0.000767934 3 1 0.000097362 -0.000204834 -0.000140039 4 1 -0.000227491 -0.000007418 -0.000155884 5 1 -0.000014007 -0.000015257 0.000018726 6 1 -0.000231875 -0.000349026 -0.001287124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002332256 RMS 0.000680154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001272988 RMS 0.000455726 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= -1.93D-04 DEPred=-1.79D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 4.7036D-01 1.7865D-01 Trust test= 1.08D+00 RLast= 5.95D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08076 R2 -0.01495 0.55488 R3 0.11156 -0.00424 0.24185 R4 -0.00211 -0.00303 -0.00109 0.53813 R5 -0.00301 -0.00542 -0.00105 -0.00734 0.53944 R6 -0.05065 0.00049 -0.09265 -0.00098 -0.00102 A1 0.01540 0.02246 0.02196 0.00286 0.00303 A2 -0.00045 -0.00241 -0.00031 0.02622 0.02789 A3 -0.00084 -0.00252 -0.00032 -0.00272 -0.00152 A4 -0.00133 -0.00144 -0.00154 -0.00269 -0.00114 A5 -0.01143 0.00007 -0.02122 -0.00003 -0.00017 A6 0.00010 -0.00006 0.00001 -0.00032 -0.00033 D1 -0.00176 0.00070 -0.00296 -0.00087 -0.00064 D2 0.00172 -0.00068 0.00288 0.00085 0.00060 D3 -0.00117 0.00226 -0.00269 0.00123 0.00044 R6 A1 A2 A3 A4 R6 0.06894 A1 -0.00665 0.15698 A2 0.00379 -0.00089 0.08017 A3 -0.00138 -0.00008 -0.01790 0.02777 A4 -0.00039 -0.00065 -0.02030 0.02103 0.01976 A5 0.01614 -0.00262 0.00567 -0.00227 -0.00181 A6 0.00000 0.00007 -0.00031 -0.00030 0.00085 D1 0.00114 -0.00141 -0.01846 0.00674 0.00694 D2 -0.00114 0.00144 0.01847 -0.00665 -0.00724 D3 0.00189 -0.00128 -0.00560 -0.01081 -0.00716 A5 A6 D1 D2 D3 A5 0.00567 A6 0.00008 0.00175 D1 -0.00125 -0.00032 0.00615 D2 0.00128 0.00011 -0.00594 0.00617 D3 0.00074 -0.00041 0.00128 -0.00120 0.00846 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00019 0.00028 0.00088 0.00162 0.00282 Eigenvalues --- 0.10163 0.15147 0.26093 0.53268 0.54585 Eigenvalues --- 0.557851000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.27412373D-06 EMin= 1.88580897D-04 Quartic linear search produced a step of 0.09116. Iteration 1 RMS(Cart)= 0.02683725 RMS(Int)= 0.00066896 Iteration 2 RMS(Cart)= 0.00050064 RMS(Int)= 0.00031231 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00031231 Iteration 1 RMS(Cart)= 0.00014047 RMS(Int)= 0.00010237 Iteration 2 RMS(Cart)= 0.00004635 RMS(Int)= 0.00011312 Iteration 3 RMS(Cart)= 0.00001529 RMS(Int)= 0.00012074 Iteration 4 RMS(Cart)= 0.00000505 RMS(Int)= 0.00012360 Iteration 5 RMS(Cart)= 0.00000167 RMS(Int)= 0.00012457 Iteration 6 RMS(Cart)= 0.00000055 RMS(Int)= 0.00012490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.39038 -0.00115 -0.00000 0.00000 0.00000 8.39038 R2 1.81977 0.00002 0.00000 -0.00003 -0.00003 1.81974 R3 1.82558 -0.00127 -0.00229 -0.00144 -0.00271 1.82287 R4 1.82025 0.00004 0.00001 -0.00011 -0.00010 1.82015 R5 1.82027 0.00003 0.00001 -0.00013 -0.00012 1.82015 R6 6.59427 0.00008 0.00321 -0.01490 -0.01067 6.58360 A1 1.82987 -0.00003 -0.00004 0.00086 0.00082 1.83069 A2 1.83415 0.00033 -0.00031 0.00334 0.00296 1.83711 A3 2.10040 -0.00013 -0.00037 -0.00024 -0.00064 2.09977 A4 2.11023 -0.00014 0.00054 -0.01145 -0.01096 2.09928 A5 2.93839 0.00010 -0.00355 0.05633 0.05302 2.99141 A6 3.14270 -0.00001 0.00008 -0.00227 -0.00218 3.14052 D1 1.93710 -0.00007 -0.00076 0.01094 0.01011 1.94721 D2 -1.94793 0.00008 -0.00027 -0.01400 -0.01421 -1.96214 D3 2.45158 0.00004 -0.00039 -0.00932 -0.00975 2.44183 Item Value Threshold Converged? Maximum Force 0.000721 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.066143 0.001800 NO RMS Displacement 0.026960 0.001200 NO Predicted change in Energy=-4.024333D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.123893 -0.203834 -0.943744 2 8 0 0.126702 0.204569 3.470325 3 1 0 0.966066 0.100930 3.931240 4 1 0 -0.327961 0.918996 3.929233 5 1 0 -0.632106 -1.021111 -0.976570 6 1 0 -0.010849 -0.019812 -0.003610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.440000 0.000000 3 H 5.004634 0.963180 0.000000 4 H 5.004826 0.963182 1.530928 0.000000 5 H 0.962964 4.674714 5.282019 5.284261 0.000000 6 H 0.964621 3.483891 4.056105 4.055758 1.528139 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.7327700 2.7958887 2.7936692 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.1689151079 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= 78 RedAO= T EigKep= 2.54D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.004118 0.007905 0.011246 Rot= 1.000000 -0.000786 0.000193 -0.000314 Ang= -0.10 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921481949 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0032 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 0.000036904 0.000059313 0.000971212 2 8 -0.000055768 -0.000090166 -0.001056050 3 1 0.000006602 -0.000012332 -0.000006117 4 1 -0.000014697 -0.000001658 -0.000007623 5 1 -0.000000390 0.000001550 0.000001443 6 1 0.000027348 0.000043294 0.000097135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056050 RMS 0.000340521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689753 RMS 0.000218915 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.70D-06 DEPred=-4.02D-06 R= 6.71D-01 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 4.7036D-01 1.7662D-01 Trust test= 6.71D-01 RLast= 5.89D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08474 R2 -0.01518 0.55489 R3 0.12036 -0.00476 0.26126 R4 -0.00207 -0.00303 -0.00102 0.53810 R5 -0.00310 -0.00541 -0.00125 -0.00735 0.53944 R6 -0.05393 0.00070 -0.09996 -0.00107 -0.00097 A1 0.01597 0.02242 0.02321 0.00284 0.00301 A2 0.00069 -0.00242 0.00200 0.02593 0.02777 A3 -0.00141 -0.00251 -0.00150 -0.00259 -0.00146 A4 -0.00194 -0.00143 -0.00279 -0.00256 -0.00108 A5 -0.01319 0.00018 -0.02509 -0.00006 -0.00013 A6 0.00012 -0.00006 0.00006 -0.00031 -0.00033 D1 -0.00239 0.00072 -0.00427 -0.00079 -0.00060 D2 0.00242 -0.00071 0.00435 0.00076 0.00055 D3 -0.00119 0.00226 -0.00274 0.00120 0.00043 R6 A1 A2 A3 A4 R6 0.07149 A1 -0.00717 0.15705 A2 0.00214 -0.00098 0.07705 A3 -0.00059 -0.00005 -0.01656 0.02720 A4 0.00042 -0.00062 -0.01895 0.02045 0.01918 A5 0.01759 -0.00289 0.00510 -0.00199 -0.00152 A6 -0.00000 0.00008 -0.00025 -0.00033 0.00082 D1 0.00187 -0.00143 -0.01761 0.00638 0.00657 D2 -0.00195 0.00145 0.01755 -0.00626 -0.00685 D3 0.00184 -0.00130 -0.00592 -0.01066 -0.00702 A5 A6 D1 D2 D3 A5 0.00641 A6 0.00008 0.00175 D1 -0.00097 -0.00034 0.00594 D2 0.00096 0.00014 -0.00571 0.00593 D3 0.00074 -0.00041 0.00138 -0.00130 0.00843 ITU= 1 1 0 Eigenvalues --- 0.00019 0.00029 0.00088 0.00178 0.00282 Eigenvalues --- 0.09698 0.15172 0.27845 0.53257 0.54585 Eigenvalues --- 0.557861000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.55883501D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.20775 0.79225 Iteration 1 RMS(Cart)= 0.01893548 RMS(Int)= 0.00033982 Iteration 2 RMS(Cart)= 0.00028519 RMS(Int)= 0.00013767 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013767 Iteration 1 RMS(Cart)= 0.00005398 RMS(Int)= 0.00003843 Iteration 2 RMS(Cart)= 0.00001772 RMS(Int)= 0.00004245 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00004529 Iteration 4 RMS(Cart)= 0.00000191 RMS(Int)= 0.00004635 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.00004671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.39038 -0.00069 -0.00000 0.00000 0.00000 8.39038 R2 1.81974 -0.00000 0.00003 -0.00000 0.00002 1.81976 R3 1.82287 -0.00028 0.00215 -0.00192 -0.00016 1.82271 R4 1.82015 0.00000 0.00008 -0.00010 -0.00002 1.82013 R5 1.82015 0.00000 0.00009 -0.00011 -0.00002 1.82013 R6 6.58360 -0.00039 0.00845 0.00011 0.00817 6.59177 A1 1.83069 -0.00000 -0.00065 0.00030 -0.00035 1.83034 A2 1.83711 0.00001 -0.00235 0.00275 0.00024 1.83735 A3 2.09977 -0.00001 0.00050 0.01011 0.01048 2.11024 A4 2.09928 -0.00001 0.00868 0.00135 0.00990 2.10918 A5 2.99141 -0.00012 -0.04200 0.00840 -0.03368 2.95772 A6 3.14052 0.00000 0.00173 -0.00031 0.00142 3.14194 D1 1.94721 -0.00001 -0.00801 -0.00521 -0.01331 1.93390 D2 -1.96214 0.00002 0.01126 0.01406 0.02541 -1.93673 D3 2.44183 -0.00000 0.00772 0.02116 0.02888 2.47071 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.041832 0.001800 NO RMS Displacement 0.018989 0.001200 NO Predicted change in Energy=-4.960201D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.126478 -0.209584 -0.950289 2 8 0 0.130933 0.210062 3.462334 3 1 0 0.962651 0.096170 3.934533 4 1 0 -0.333330 0.911365 3.931729 5 1 0 -0.637999 -1.025458 -0.954433 6 1 0 0.002181 -0.002816 -0.016999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.440001 0.000000 3 H 5.014097 0.963171 0.000000 4 H 5.013323 0.963171 1.531052 0.000000 5 H 0.962975 4.650333 5.265180 5.264853 0.000000 6 H 0.964539 3.488217 4.067789 4.067032 1.527877 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.9508048 2.7960918 2.7938436 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.1695238298 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= 78 RedAO= T EigKep= 2.56D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001528 -0.004626 -0.009610 Rot= 0.999999 0.000870 -0.000511 0.000061 Ang= 0.12 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921482594 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0032 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 0.000037611 0.000061131 0.000901885 2 8 -0.000061245 -0.000101030 -0.001066157 3 1 0.000002049 -0.000000405 0.000001273 4 1 -0.000002084 0.000001587 0.000002053 5 1 0.000001814 0.000003313 -0.000004616 6 1 0.000021854 0.000035403 0.000165561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066157 RMS 0.000333199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661922 RMS 0.000210928 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.44D-07 DEPred=-4.96D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.54D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08724 R2 -0.01531 0.55490 R3 0.12534 -0.00501 0.27113 R4 -0.00220 -0.00302 -0.00130 0.53808 R5 -0.00307 -0.00541 -0.00119 -0.00736 0.53943 R6 -0.05658 0.00082 -0.10520 -0.00098 -0.00102 A1 0.01641 0.02240 0.02413 0.00279 0.00300 A2 -0.00107 -0.00233 -0.00157 0.02572 0.02763 A3 -0.00079 -0.00254 -0.00023 -0.00249 -0.00140 A4 -0.00127 -0.00146 -0.00142 -0.00246 -0.00102 A5 -0.01318 0.00018 -0.02489 -0.00008 -0.00017 A6 0.00012 -0.00006 0.00006 -0.00031 -0.00033 D1 -0.00198 0.00070 -0.00342 -0.00072 -0.00056 D2 0.00197 -0.00069 0.00340 0.00069 0.00051 D3 -0.00137 0.00227 -0.00312 0.00119 0.00042 R6 A1 A2 A3 A4 R6 0.07427 A1 -0.00768 0.15708 A2 0.00355 -0.00154 0.07516 A3 -0.00108 0.00016 -0.01566 0.02678 A4 -0.00010 -0.00040 -0.01804 0.02002 0.01875 A5 0.01754 -0.00301 0.00496 -0.00195 -0.00149 A6 0.00001 0.00008 -0.00018 -0.00036 0.00079 D1 0.00155 -0.00130 -0.01699 0.00609 0.00628 D2 -0.00159 0.00132 0.01689 -0.00595 -0.00653 D3 0.00200 -0.00136 -0.00607 -0.01059 -0.00695 A5 A6 D1 D2 D3 A5 0.00593 A6 0.00009 0.00175 D1 -0.00098 -0.00036 0.00574 D2 0.00100 0.00015 -0.00550 0.00569 D3 0.00071 -0.00040 0.00143 -0.00136 0.00842 ITU= 0 1 1 0 Eigenvalues --- 0.00019 0.00026 0.00088 0.00156 0.00281 Eigenvalues --- 0.09376 0.15176 0.29113 0.53249 0.54585 Eigenvalues --- 0.557871000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.82818373D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96695 0.09959 -0.06654 Iteration 1 RMS(Cart)= 0.00255296 RMS(Int)= 0.00001193 Iteration 2 RMS(Cart)= 0.00000495 RMS(Int)= 0.00001054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001054 Iteration 1 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.39038 -0.00066 -0.00000 0.00000 -0.00000 8.39038 R2 1.81976 -0.00000 -0.00000 -0.00000 -0.00001 1.81975 R3 1.82271 -0.00023 -0.00018 0.00048 0.00028 1.82300 R4 1.82013 0.00000 -0.00001 0.00001 0.00001 1.82014 R5 1.82013 0.00000 -0.00001 0.00001 0.00001 1.82014 R6 6.59177 -0.00041 -0.00098 -0.00052 -0.00152 6.59025 A1 1.83034 0.00001 0.00007 -0.00003 0.00003 1.83038 A2 1.83735 -0.00000 0.00019 -0.00020 0.00000 1.83735 A3 2.11024 0.00000 -0.00039 -0.00061 -0.00099 2.10926 A4 2.10918 -0.00000 -0.00106 0.00074 -0.00030 2.10888 A5 2.95772 -0.00010 0.00464 0.00016 0.00479 2.96251 A6 3.14194 -0.00000 -0.00019 0.00001 -0.00018 3.14176 D1 1.93390 -0.00001 0.00111 0.00208 0.00320 1.93710 D2 -1.93673 0.00001 -0.00179 0.00187 0.00008 -1.93665 D3 2.47071 -0.00001 -0.00160 -0.00039 -0.00199 2.46872 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006089 0.001800 NO RMS Displacement 0.002552 0.001200 NO Predicted change in Energy=-4.250320D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.125697 -0.209140 -0.949601 2 8 0 0.130740 0.209793 3.463146 3 1 0 0.963256 0.097244 3.934267 4 1 0 -0.333165 0.911758 3.931912 5 1 0 -0.638125 -1.024412 -0.957655 6 1 0 0.000950 -0.005505 -0.015194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.440000 0.000000 3 H 5.013169 0.963174 0.000000 4 H 5.012846 0.963174 1.531060 0.000000 5 H 0.962972 4.653804 5.268153 5.267791 0.000000 6 H 0.964689 3.487412 4.066304 4.066036 1.528013 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.0306256 2.7959842 2.7937243 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.1685967694 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= 78 RedAO= T EigKep= 2.56D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000821 0.000373 0.000991 Rot= 1.000000 -0.000050 0.000085 0.000064 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921482643 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0032 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 0.000057906 0.000094812 0.001041859 2 8 -0.000061915 -0.000101001 -0.001064059 3 1 -0.000000696 0.000000729 0.000000005 4 1 0.000000740 -0.000000728 0.000000181 5 1 0.000000251 0.000000256 -0.000001266 6 1 0.000003713 0.000005931 0.000023281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064059 RMS 0.000353134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710777 RMS 0.000224019 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.95D-08 DEPred=-4.25D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 6.38D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08248 R2 -0.01518 0.55491 R3 0.11629 -0.00480 0.25398 R4 -0.00172 -0.00305 -0.00027 0.53814 R5 -0.00256 -0.00546 -0.00009 -0.00729 0.53951 R6 -0.05064 0.00060 -0.09376 -0.00139 -0.00143 A1 0.01532 0.02245 0.02199 0.00281 0.00301 A2 0.00074 -0.00242 0.00212 0.02573 0.02770 A3 -0.00122 -0.00252 -0.00112 -0.00246 -0.00140 A4 -0.00197 -0.00143 -0.00284 -0.00246 -0.00104 A5 -0.01219 0.00015 -0.02293 -0.00019 -0.00027 A6 0.00004 -0.00006 -0.00011 -0.00031 -0.00033 D1 -0.00253 0.00074 -0.00455 -0.00074 -0.00060 D2 0.00239 -0.00072 0.00430 0.00070 0.00055 D3 -0.00149 0.00228 -0.00334 0.00116 0.00039 R6 A1 A2 A3 A4 R6 0.06714 A1 -0.00647 0.15686 A2 0.00163 -0.00147 0.07426 A3 -0.00062 0.00019 -0.01516 0.02651 A4 0.00065 -0.00041 -0.01758 0.01977 0.01851 A5 0.01635 -0.00284 0.00440 -0.00175 -0.00125 A6 0.00009 0.00008 -0.00015 -0.00038 0.00078 D1 0.00210 -0.00130 -0.01673 0.00594 0.00614 D2 -0.00199 0.00130 0.01662 -0.00579 -0.00639 D3 0.00210 -0.00139 -0.00621 -0.01052 -0.00688 A5 A6 D1 D2 D3 A5 0.00563 A6 0.00012 0.00175 D1 -0.00082 -0.00037 0.00567 D2 0.00085 0.00016 -0.00542 0.00561 D3 0.00069 -0.00040 0.00148 -0.00141 0.00840 ITU= 0 0 1 1 0 Eigenvalues --- 0.00019 0.00025 0.00087 0.00143 0.00281 Eigenvalues --- 0.09216 0.15166 0.26689 0.53260 0.54585 Eigenvalues --- 0.557921000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.74743407D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25120 -0.25332 -0.00931 0.01142 Iteration 1 RMS(Cart)= 0.00039203 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.39038 -0.00071 -0.00000 0.00000 -0.00000 8.39038 R2 1.81975 -0.00000 -0.00000 0.00000 -0.00000 1.81975 R3 1.82300 -0.00033 0.00010 -0.00006 0.00005 1.82304 R4 1.82014 -0.00000 0.00000 -0.00000 -0.00000 1.82013 R5 1.82014 -0.00000 0.00000 -0.00000 -0.00000 1.82013 R6 6.59025 -0.00036 -0.00028 0.00006 -0.00022 6.59004 A1 1.83038 0.00000 -0.00000 0.00001 0.00001 1.83039 A2 1.83735 -0.00000 -0.00003 0.00003 -0.00000 1.83735 A3 2.10926 0.00000 -0.00026 0.00001 -0.00025 2.10901 A4 2.10888 -0.00000 0.00003 -0.00006 -0.00003 2.10885 A5 2.96251 -0.00009 0.00067 -0.00001 0.00066 2.96318 A6 3.14176 0.00000 -0.00002 0.00002 -0.00001 3.14176 D1 1.93710 -0.00000 0.00072 0.00003 0.00075 1.93785 D2 -1.93665 0.00001 0.00013 0.00002 0.00015 -1.93651 D3 2.46872 -0.00001 -0.00045 -0.00001 -0.00046 2.46826 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000852 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-1.681934D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.44 -DE/DX = -0.0007 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9647 -DE/DX = -0.0003 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.4874 -DE/DX = -0.0004 ! ! A1 A(5,1,6) 104.8728 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2725 -DE/DX = 0.0 ! ! A3 A(3,2,6) 120.8516 -DE/DX = 0.0 ! ! A4 A(4,2,6) 120.8299 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 169.7395 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0098 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 110.9877 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -110.9621 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 141.4472 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01174236 RMS(Int)= 0.00839192 Iteration 2 RMS(Cart)= 0.00003323 RMS(Int)= 0.00839191 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00839191 Iteration 1 RMS(Cart)= 0.00385286 RMS(Int)= 0.00275904 Iteration 2 RMS(Cart)= 0.00126586 RMS(Int)= 0.00304834 Iteration 3 RMS(Cart)= 0.00041611 RMS(Int)= 0.00325248 Iteration 4 RMS(Cart)= 0.00013681 RMS(Int)= 0.00332880 Iteration 5 RMS(Cart)= 0.00004498 RMS(Int)= 0.00335479 Iteration 6 RMS(Cart)= 0.00001479 RMS(Int)= 0.00336343 Iteration 7 RMS(Cart)= 0.00000486 RMS(Int)= 0.00336628 Iteration 8 RMS(Cart)= 0.00000160 RMS(Int)= 0.00336722 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.00336753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.127256 -0.211902 -0.965776 2 8 0 0.132336 0.212453 3.476456 3 1 0 0.965464 0.100690 3.946681 4 1 0 -0.331183 0.915090 3.944598 5 1 0 -0.639912 -1.026960 -0.979174 6 1 0 -0.001490 -0.009632 -0.015910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.470000 0.000000 3 H 5.042220 0.963174 0.000000 4 H 5.042169 0.963174 1.531190 0.000000 5 H 0.962972 4.688833 5.302157 5.301924 0.000000 6 H 0.979273 3.501979 4.080355 4.080371 1.539615 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.2374267 2.7594446 2.7572071 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.0255954963 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= 78 RedAO= T EigKep= 2.63D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000514 -0.001089 -0.001894 Rot= 1.000000 0.000200 -0.000106 0.000023 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921227781 A.U. after 8 cycles NFock= 8 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 0.002143495 0.003442169 0.014013297 2 8 -0.000067577 -0.000110538 -0.001076039 3 1 -0.000012966 0.000015904 0.000012252 4 1 0.000019659 -0.000005026 0.000012213 5 1 -0.000077867 -0.000122951 0.000425518 6 1 -0.002004743 -0.003219558 -0.013387241 ------------------------------------------------------------------- Cartesian Forces: Max 0.014013297 RMS 0.004759764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009757750 RMS 0.003075489 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 0.08248 R2 -0.01518 0.55491 R3 0.11629 -0.00480 0.25398 R4 -0.00172 -0.00305 -0.00027 0.53814 R5 -0.00256 -0.00546 -0.00009 -0.00729 0.53951 R6 -0.05064 0.00060 -0.09376 -0.00139 -0.00143 A1 0.01532 0.02245 0.02199 0.00281 0.00301 A2 0.00074 -0.00242 0.00212 0.02573 0.02770 A3 -0.00122 -0.00252 -0.00112 -0.00246 -0.00140 A4 -0.00197 -0.00143 -0.00284 -0.00246 -0.00104 A5 -0.01219 0.00015 -0.02293 -0.00019 -0.00027 A6 0.00004 -0.00006 -0.00011 -0.00031 -0.00033 D1 -0.00253 0.00074 -0.00455 -0.00074 -0.00060 D2 0.00239 -0.00072 0.00430 0.00070 0.00055 D3 -0.00149 0.00228 -0.00334 0.00116 0.00039 R6 A1 A2 A3 A4 R6 0.06714 A1 -0.00647 0.15686 A2 0.00163 -0.00147 0.07426 A3 -0.00062 0.00019 -0.01516 0.02651 A4 0.00065 -0.00041 -0.01758 0.01977 0.01851 A5 0.01635 -0.00284 0.00440 -0.00175 -0.00125 A6 0.00009 0.00008 -0.00015 -0.00038 0.00078 D1 0.00210 -0.00130 -0.01673 0.00594 0.00614 D2 -0.00199 0.00130 0.01662 -0.00579 -0.00639 D3 0.00210 -0.00139 -0.00621 -0.01052 -0.00688 A5 A6 D1 D2 D3 A5 0.00563 A6 0.00012 0.00175 D1 -0.00082 -0.00037 0.00567 D2 0.00085 0.00016 -0.00542 0.00561 D3 0.00069 -0.00040 0.00148 -0.00141 0.00840 ITU= 0 Eigenvalues --- 0.00019 0.00025 0.00087 0.00143 0.00281 Eigenvalues --- 0.09216 0.15165 0.26666 0.53260 0.54585 Eigenvalues --- 0.557921000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.82131236D-04 EMin= 1.85711614D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01224837 RMS(Int)= 0.00011359 Iteration 2 RMS(Cart)= 0.00011542 RMS(Int)= 0.00002036 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002036 Iteration 1 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000723 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.44707 -0.00524 0.00000 0.00000 -0.00000 8.44707 R2 1.81975 0.00014 0.00000 -0.00001 -0.00001 1.81975 R3 1.85056 -0.00976 0.00000 -0.02747 -0.02741 1.82315 R4 1.82013 -0.00001 0.00000 -0.00001 -0.00001 1.82013 R5 1.82013 -0.00001 0.00000 0.00001 0.00001 1.82014 R6 6.61778 0.00418 0.00000 0.03112 0.03118 6.64896 A1 1.83039 -0.00078 0.00000 -0.00012 -0.00012 1.83027 A2 1.83758 0.00005 0.00000 0.00081 0.00081 1.83838 A3 2.10896 -0.00000 0.00000 0.00510 0.00509 2.11405 A4 2.10898 0.00006 0.00000 0.00043 0.00042 2.10940 A5 2.97000 0.00100 0.00000 -0.01564 -0.01562 2.95438 A6 3.14175 -0.00000 0.00000 -0.00205 -0.00205 3.13970 D1 1.93823 0.00014 0.00000 -0.01603 -0.01603 1.92220 D2 -1.93689 -0.00014 0.00000 -0.00284 -0.00284 -1.93973 D3 2.46864 0.00013 0.00000 0.01006 0.01007 2.47870 Item Value Threshold Converged? Maximum Force 0.007212 0.000450 NO RMS Force 0.002685 0.000300 NO Maximum Displacement 0.033195 0.001800 NO RMS Displacement 0.012230 0.001200 NO Predicted change in Energy=-1.914885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.129754 -0.212438 -0.965969 2 8 0 0.133529 0.214067 3.475841 3 1 0 0.963134 0.095665 3.950639 4 1 0 -0.331165 0.914660 3.945883 5 1 0 -0.637401 -1.030731 -0.966043 6 1 0 -0.000385 -0.001485 -0.033476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.469999 0.000000 3 H 5.046024 0.963170 0.000000 4 H 5.043531 0.963177 1.531660 0.000000 5 H 0.962969 4.676984 5.291903 5.292007 0.000000 6 H 0.964769 3.518480 4.100120 4.096832 1.528011 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.0416747 2.7592504 2.7570017 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.0881008291 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= 78 RedAO= T EigKep= 2.58D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002507 0.000004 -0.000532 Rot= 1.000000 0.000139 -0.000322 -0.000280 Ang= 0.05 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921422940 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0032 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 0.000075687 0.000128836 0.001141119 2 8 -0.000098628 -0.000145199 -0.001114307 3 1 -0.000051483 0.000070850 0.000043592 4 1 0.000088231 -0.000022267 0.000045154 5 1 -0.000007030 -0.000010755 -0.000009271 6 1 -0.000006777 -0.000021466 -0.000106287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141119 RMS 0.000382166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000728616 RMS 0.000233521 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= -1.95D-04 DEPred=-1.91D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-02 DXNew= 4.7036D-01 1.4589D-01 Trust test= 1.02D+00 RLast= 4.86D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08148 R2 -0.01501 0.55490 R3 0.11362 -0.00444 0.24718 R4 -0.00210 -0.00304 -0.00106 0.53814 R5 -0.00300 -0.00544 -0.00101 -0.00729 0.53952 R6 -0.05128 0.00049 -0.09448 -0.00101 -0.00099 A1 0.01546 0.02247 0.02219 0.00274 0.00294 A2 -0.00052 -0.00239 -0.00048 0.02574 0.02771 A3 -0.00078 -0.00253 -0.00021 -0.00246 -0.00140 A4 -0.00131 -0.00145 -0.00147 -0.00245 -0.00104 A5 -0.01240 0.00012 -0.02323 -0.00010 -0.00017 A6 0.00010 -0.00006 0.00001 -0.00031 -0.00033 D1 -0.00190 0.00072 -0.00323 -0.00073 -0.00059 D2 0.00187 -0.00070 0.00320 0.00069 0.00054 D3 -0.00130 0.00227 -0.00293 0.00117 0.00040 R6 A1 A2 A3 A4 R6 0.06934 A1 -0.00689 0.15694 A2 0.00290 -0.00169 0.07432 A3 -0.00106 0.00027 -0.01518 0.02652 A4 0.00002 -0.00030 -0.01758 0.01977 0.01850 A5 0.01694 -0.00295 0.00471 -0.00186 -0.00140 A6 0.00003 0.00009 -0.00015 -0.00038 0.00078 D1 0.00153 -0.00120 -0.01671 0.00593 0.00612 D2 -0.00153 0.00122 0.01660 -0.00578 -0.00637 D3 0.00197 -0.00136 -0.00617 -0.01053 -0.00690 A5 A6 D1 D2 D3 A5 0.00578 A6 0.00010 0.00175 D1 -0.00096 -0.00037 0.00563 D2 0.00096 0.00016 -0.00539 0.00558 D3 0.00066 -0.00040 0.00145 -0.00139 0.00839 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00019 0.00025 0.00088 0.00143 0.00281 Eigenvalues --- 0.09219 0.15150 0.26573 0.53261 0.54585 Eigenvalues --- 0.557891000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.85110044D-07 EMin= 1.85818404D-04 Quartic linear search produced a step of 0.00704. Iteration 1 RMS(Cart)= 0.00370018 RMS(Int)= 0.00001355 Iteration 2 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.44707 -0.00073 -0.00000 0.00000 0.00000 8.44707 R2 1.81975 0.00001 -0.00000 0.00001 0.00001 1.81976 R3 1.82315 -0.00041 -0.00019 -0.00004 -0.00023 1.82292 R4 1.82013 -0.00003 -0.00000 0.00001 0.00001 1.82013 R5 1.82014 -0.00004 0.00000 -0.00000 -0.00000 1.82014 R6 6.64896 -0.00030 0.00022 -0.00065 -0.00043 6.64854 A1 1.83027 0.00002 -0.00000 0.00016 0.00016 1.83043 A2 1.83838 -0.00011 0.00001 -0.00121 -0.00121 1.83718 A3 2.11405 0.00005 0.00004 -0.00077 -0.00074 2.11331 A4 2.10940 0.00005 0.00000 0.00403 0.00403 2.11343 A5 2.95438 -0.00008 -0.00011 0.00257 0.00246 2.95685 A6 3.13970 0.00000 -0.00001 0.00182 0.00180 3.14151 D1 1.92220 0.00002 -0.00011 0.00833 0.00821 1.93042 D2 -1.93973 -0.00002 -0.00002 0.01046 0.01044 -1.92930 D3 2.47870 -0.00001 0.00007 0.00198 0.00206 2.48076 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.006334 0.001800 NO RMS Displacement 0.003701 0.001200 NO Predicted change in Energy=-1.435329D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.128078 -0.213258 -0.966072 2 8 0 0.133887 0.214972 3.475649 3 1 0 0.963846 0.098295 3.950262 4 1 0 -0.332567 0.912630 3.948303 5 1 0 -0.640753 -1.028415 -0.968005 6 1 0 0.001624 -0.004485 -0.033262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.469999 0.000000 3 H 5.045762 0.963174 0.000000 4 H 5.045842 0.963175 1.530957 0.000000 5 H 0.962975 4.678903 5.294673 5.294593 0.000000 6 H 0.964647 3.518254 4.099378 4.099468 1.528014 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.3824783 2.7589468 2.7566998 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.0879826108 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= 78 RedAO= T EigKep= 2.58D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.002078 -0.000729 -0.000196 Rot= 1.000000 0.000154 0.000144 0.000285 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921423070 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0032 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 0.000057707 0.000094819 0.001015752 2 8 -0.000056351 -0.000090282 -0.001009659 3 1 0.000003676 -0.000007705 -0.000007361 4 1 -0.000008160 -0.000001375 -0.000008040 5 1 -0.000000209 -0.000000580 -0.000001147 6 1 0.000003337 0.000005122 0.000010454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015752 RMS 0.000339544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689414 RMS 0.000217245 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.30D-07 DEPred=-1.44D-07 R= 9.08D-01 Trust test= 9.08D-01 RLast= 1.44D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08208 R2 -0.01496 0.55481 R3 0.11451 -0.00423 0.24833 R4 -0.00197 -0.00289 -0.00104 0.53797 R5 -0.00304 -0.00521 -0.00138 -0.00764 0.53895 R6 -0.05234 0.00060 -0.09638 -0.00153 -0.00141 A1 0.01569 0.02231 0.02278 0.00305 0.00337 A2 0.00085 -0.00208 0.00136 0.02573 0.02715 A3 -0.00259 -0.00226 -0.00360 -0.00345 -0.00232 A4 -0.00290 -0.00129 -0.00433 -0.00320 -0.00163 A5 -0.01268 0.00016 -0.02375 -0.00026 -0.00032 A6 0.00018 -0.00011 0.00021 -0.00021 -0.00019 D1 -0.00231 0.00065 -0.00382 -0.00077 -0.00049 D2 0.00237 -0.00067 0.00399 0.00082 0.00055 D3 -0.00082 0.00212 -0.00193 0.00154 0.00084 R6 A1 A2 A3 A4 R6 0.07081 A1 -0.00691 0.15668 A2 0.00012 -0.00081 0.07677 A3 0.00123 0.00040 -0.01989 0.02983 A4 0.00219 -0.00034 -0.02152 0.02302 0.02158 A5 0.01730 -0.00292 0.00394 -0.00132 -0.00087 A6 0.00001 0.00001 0.00013 -0.00035 0.00076 D1 0.00231 -0.00142 -0.01751 0.00724 0.00723 D2 -0.00236 0.00137 0.01768 -0.00712 -0.00755 D3 0.00153 -0.00155 -0.00477 -0.01105 -0.00752 A5 A6 D1 D2 D3 A5 0.00587 A6 0.00011 0.00173 D1 -0.00075 -0.00044 0.00589 D2 0.00074 0.00021 -0.00572 0.00596 D3 0.00058 -0.00045 0.00109 -0.00105 0.00837 ITU= 0 1 0 Eigenvalues --- 0.00018 0.00026 0.00088 0.00147 0.00279 Eigenvalues --- 0.10171 0.15123 0.26909 0.53221 0.54585 Eigenvalues --- 0.557591000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.91927273D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99871 0.00129 Iteration 1 RMS(Cart)= 0.00108231 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.44707 -0.00069 -0.00000 0.00000 0.00000 8.44707 R2 1.81976 0.00000 -0.00000 0.00000 0.00000 1.81976 R3 1.82292 -0.00033 0.00000 0.00003 0.00003 1.82295 R4 1.82013 0.00000 -0.00000 -0.00001 -0.00001 1.82013 R5 1.82014 -0.00000 0.00000 -0.00001 -0.00001 1.82013 R6 6.64854 -0.00034 0.00000 0.00054 0.00054 6.64907 A1 1.83043 0.00000 -0.00000 -0.00001 -0.00001 1.83042 A2 1.83718 0.00001 0.00000 0.00012 0.00012 1.83730 A3 2.11331 -0.00001 0.00000 0.00010 0.00010 2.11341 A4 2.11343 -0.00001 -0.00001 -0.00006 -0.00006 2.11337 A5 2.95685 -0.00009 -0.00000 -0.00213 -0.00214 2.95471 A6 3.14151 0.00000 -0.00000 0.00023 0.00023 3.14174 D1 1.93042 -0.00001 -0.00001 -0.00019 -0.00020 1.93021 D2 -1.92930 0.00001 -0.00001 0.00063 0.00062 -1.92868 D3 2.48076 -0.00001 -0.00000 0.00026 0.00026 2.48102 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002745 0.001800 NO RMS Displacement 0.001082 0.001200 YES Predicted change in Energy=-2.835806D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.128277 -0.213526 -0.966320 2 8 0 0.133927 0.214927 3.475366 3 1 0 0.963727 0.098096 3.950212 4 1 0 -0.332825 0.912328 3.948095 5 1 0 -0.641026 -1.028639 -0.966552 6 1 0 0.002432 -0.003448 -0.033926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.470000 0.000000 3 H 5.045976 0.963171 0.000000 4 H 5.045875 0.963171 1.531022 0.000000 5 H 0.962976 4.677355 5.293330 5.293023 0.000000 6 H 0.964663 3.518539 4.099727 4.099700 1.528020 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.3075545 2.7590263 2.7567870 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.0881227964 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= 78 RedAO= T EigKep= 2.58D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000206 -0.000295 -0.000351 Rot= 1.000000 0.000017 -0.000020 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921423073 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.0032 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 0.000061562 0.000100563 0.001029790 2 8 -0.000059863 -0.000097956 -0.001023636 3 1 0.000000479 -0.000000641 -0.000000631 4 1 -0.000001049 -0.000000167 -0.000000582 5 1 0.000000207 0.000000091 0.000000104 6 1 -0.000001337 -0.000001891 -0.000005044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029790 RMS 0.000344433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000694584 RMS 0.000218802 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.72D-09 DEPred=-2.84D-09 R= 9.59D-01 Trust test= 9.59D-01 RLast= 2.33D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08365 R2 -0.01490 0.55485 R3 0.11820 -0.00407 0.25686 R4 -0.00191 -0.00291 -0.00096 0.53795 R5 -0.00305 -0.00525 -0.00145 -0.00765 0.53893 R6 -0.05388 0.00039 -0.10009 -0.00156 -0.00116 A1 0.01597 0.02234 0.02346 0.00307 0.00341 A2 0.00208 -0.00203 0.00379 0.02556 0.02723 A3 -0.00213 -0.00227 -0.00258 -0.00346 -0.00248 A4 -0.00270 -0.00130 -0.00385 -0.00319 -0.00178 A5 -0.01352 0.00003 -0.02567 -0.00021 -0.00015 A6 0.00012 -0.00011 0.00011 -0.00020 -0.00018 D1 -0.00257 0.00066 -0.00431 -0.00074 -0.00057 D2 0.00254 -0.00069 0.00430 0.00081 0.00065 D3 -0.00131 0.00212 -0.00295 0.00158 0.00086 R6 A1 A2 A3 A4 R6 0.07223 A1 -0.00744 0.15665 A2 -0.00250 -0.00091 0.07350 A3 0.00143 0.00072 -0.01853 0.02921 A4 0.00267 -0.00007 -0.01999 0.02234 0.02082 A5 0.01839 -0.00319 0.00329 -0.00130 -0.00079 A6 0.00002 -0.00002 0.00009 -0.00031 0.00079 D1 0.00293 -0.00133 -0.01649 0.00676 0.00672 D2 -0.00292 0.00124 0.01659 -0.00660 -0.00699 D3 0.00207 -0.00164 -0.00455 -0.01118 -0.00765 A5 A6 D1 D2 D3 A5 0.00648 A6 0.00010 0.00172 D1 -0.00063 -0.00042 0.00557 D2 0.00065 0.00019 -0.00537 0.00559 D3 0.00073 -0.00045 0.00103 -0.00099 0.00839 ITU= 0 0 1 0 Eigenvalues --- 0.00017 0.00026 0.00088 0.00155 0.00278 Eigenvalues --- 0.09630 0.15126 0.27877 0.53214 0.54583 Eigenvalues --- 0.557651000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.17730136D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.40349 0.60027 -0.00376 Iteration 1 RMS(Cart)= 0.00062504 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000009 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 8.44707 -0.00069 -0.00000 0.00000 0.00000 8.44708 R2 1.81976 -0.00000 -0.00000 0.00000 -0.00000 1.81976 R3 1.82295 -0.00034 -0.00002 0.00001 -0.00001 1.82294 R4 1.82013 0.00000 0.00000 -0.00000 -0.00000 1.82013 R5 1.82013 0.00000 0.00001 -0.00001 -0.00000 1.82013 R6 6.64907 -0.00034 -0.00032 0.00003 -0.00029 6.64878 A1 1.83042 -0.00000 0.00001 0.00001 0.00001 1.83043 A2 1.83730 -0.00000 -0.00008 0.00010 0.00002 1.83732 A3 2.11341 0.00000 -0.00006 -0.00023 -0.00029 2.11312 A4 2.11337 -0.00000 0.00005 -0.00032 -0.00027 2.11310 A5 2.95471 -0.00009 0.00128 -0.00014 0.00115 2.95586 A6 3.14174 -0.00000 -0.00013 0.00012 -0.00001 3.14173 D1 1.93021 -0.00001 0.00015 0.00053 0.00068 1.93090 D2 -1.92868 0.00001 -0.00033 -0.00011 -0.00044 -1.92912 D3 2.48102 -0.00000 -0.00015 -0.00064 -0.00079 2.48023 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001446 0.001800 YES RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-1.179298D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.47 -DE/DX = -0.0007 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9647 -DE/DX = -0.0003 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.5185 -DE/DX = -0.0003 ! ! A1 A(5,1,6) 104.8752 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2694 -DE/DX = 0.0 ! ! A3 A(3,2,6) 121.0895 -DE/DX = 0.0 ! ! A4 A(4,2,6) 121.0873 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 169.2924 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0083 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 110.5932 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -110.5051 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 142.1517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01180463 RMS(Int)= 0.00838700 Iteration 2 RMS(Cart)= 0.00003467 RMS(Int)= 0.00838699 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00838699 Iteration 1 RMS(Cart)= 0.00386791 RMS(Int)= 0.00275388 Iteration 2 RMS(Cart)= 0.00126924 RMS(Int)= 0.00304247 Iteration 3 RMS(Cart)= 0.00041672 RMS(Int)= 0.00324585 Iteration 4 RMS(Cart)= 0.00013685 RMS(Int)= 0.00332178 Iteration 5 RMS(Cart)= 0.00004494 RMS(Int)= 0.00334761 Iteration 6 RMS(Cart)= 0.00001476 RMS(Int)= 0.00335618 Iteration 7 RMS(Cart)= 0.00000485 RMS(Int)= 0.00335901 Iteration 8 RMS(Cart)= 0.00000159 RMS(Int)= 0.00335994 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.00336024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.129837 -0.216136 -0.982366 2 8 0 0.135499 0.217525 3.488823 3 1 0 0.965979 0.101570 3.962693 4 1 0 -0.330725 0.915838 3.960725 5 1 0 -0.642648 -1.031187 -0.988600 6 1 0 -0.000309 -0.007872 -0.034400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.500000 0.000000 3 H 5.074974 0.963170 0.000000 4 H 5.075024 0.963170 1.531169 0.000000 5 H 0.962976 4.712972 5.327863 5.327665 0.000000 6 H 0.979179 3.533037 4.113690 4.113811 1.539568 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.5218854 2.7231873 2.7209686 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.9463573146 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= 78 RedAO= T EigKep= 2.65D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000517 -0.000915 -0.001712 Rot= 1.000000 0.000178 -0.000103 0.000010 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921171375 A.U. after 8 cycles NFock= 8 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 0.002188833 0.003514027 0.013915637 2 8 -0.000066484 -0.000108877 -0.001038523 3 1 -0.000013267 0.000016388 0.000012573 4 1 0.000020159 -0.000005035 0.000012547 5 1 -0.000075896 -0.000119767 0.000425655 6 1 -0.002053344 -0.003296736 -0.013327890 ------------------------------------------------------------------- Cartesian Forces: Max 0.013915637 RMS 0.004742239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009735213 RMS 0.003066024 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 0.08365 R2 -0.01490 0.55485 R3 0.11820 -0.00407 0.25686 R4 -0.00191 -0.00291 -0.00096 0.53795 R5 -0.00305 -0.00525 -0.00145 -0.00765 0.53893 R6 -0.05388 0.00039 -0.10009 -0.00156 -0.00116 A1 0.01597 0.02234 0.02346 0.00307 0.00341 A2 0.00208 -0.00203 0.00379 0.02556 0.02723 A3 -0.00213 -0.00227 -0.00258 -0.00346 -0.00248 A4 -0.00270 -0.00130 -0.00385 -0.00319 -0.00178 A5 -0.01352 0.00003 -0.02567 -0.00021 -0.00015 A6 0.00012 -0.00011 0.00011 -0.00020 -0.00018 D1 -0.00257 0.00066 -0.00431 -0.00074 -0.00057 D2 0.00254 -0.00069 0.00430 0.00081 0.00065 D3 -0.00131 0.00212 -0.00295 0.00158 0.00086 R6 A1 A2 A3 A4 R6 0.07223 A1 -0.00744 0.15665 A2 -0.00250 -0.00091 0.07350 A3 0.00143 0.00072 -0.01853 0.02921 A4 0.00267 -0.00007 -0.01999 0.02234 0.02082 A5 0.01839 -0.00319 0.00329 -0.00130 -0.00079 A6 0.00002 -0.00002 0.00009 -0.00031 0.00079 D1 0.00293 -0.00133 -0.01649 0.00676 0.00672 D2 -0.00292 0.00124 0.01659 -0.00660 -0.00699 D3 0.00207 -0.00164 -0.00455 -0.01118 -0.00765 A5 A6 D1 D2 D3 A5 0.00648 A6 0.00010 0.00172 D1 -0.00063 -0.00042 0.00557 D2 0.00065 0.00019 -0.00537 0.00559 D3 0.00073 -0.00045 0.00103 -0.00099 0.00839 ITU= 0 Eigenvalues --- 0.00017 0.00026 0.00088 0.00155 0.00278 Eigenvalues --- 0.09630 0.15126 0.27852 0.53214 0.54583 Eigenvalues --- 0.557651000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.66637340D-04 EMin= 1.73256621D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00996286 RMS(Int)= 0.00006840 Iteration 2 RMS(Cart)= 0.00006905 RMS(Int)= 0.00001682 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001682 Iteration 1 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000483 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.50377 -0.00520 0.00000 0.00000 -0.00000 8.50377 R2 1.81976 0.00014 0.00000 0.00004 0.00004 1.81980 R3 1.85038 -0.00974 0.00000 -0.02644 -0.02639 1.82398 R4 1.82013 -0.00001 0.00000 -0.00012 -0.00012 1.82001 R5 1.82013 -0.00001 0.00000 -0.00016 -0.00016 1.81997 R6 6.67647 0.00417 0.00000 0.02973 0.02977 6.70624 A1 1.83043 -0.00078 0.00000 0.00012 0.00012 1.83056 A2 1.83755 0.00005 0.00000 0.00241 0.00241 1.83996 A3 2.11307 -0.00000 0.00000 -0.00196 -0.00198 2.11109 A4 2.11324 0.00006 0.00000 -0.00639 -0.00639 2.10685 A5 2.96297 0.00105 0.00000 -0.01364 -0.01363 2.94934 A6 3.14172 -0.00000 0.00000 0.00246 0.00246 3.14418 D1 1.93129 0.00014 0.00000 0.00175 0.00177 1.93306 D2 -1.92952 -0.00014 0.00000 -0.00392 -0.00393 -1.93345 D3 2.48062 0.00014 0.00000 -0.00789 -0.00787 2.47275 Item Value Threshold Converged? Maximum Force 0.007217 0.000450 NO RMS Force 0.002683 0.000300 NO Maximum Displacement 0.027216 0.001800 NO RMS Displacement 0.009956 0.001200 NO Predicted change in Energy=-1.836356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.131181 -0.216085 -0.980583 2 8 0 0.134678 0.214547 3.490868 3 1 0 0.965979 0.100697 3.963685 4 1 0 -0.331857 0.915572 3.958248 5 1 0 -0.642870 -1.031879 -0.976541 6 1 0 0.003209 -0.003114 -0.048802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.499999 0.000000 3 H 5.074435 0.963109 0.000000 4 H 5.070796 0.963086 1.532459 0.000000 5 H 0.962997 4.702755 5.317608 5.314268 0.000000 6 H 0.965211 3.548792 4.127681 4.124646 1.528553 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.4340002 2.7236453 2.7215225 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.0087590445 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= 78 RedAO= T EigKep= 2.60D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001836 -0.000710 0.002534 Rot= 1.000000 -0.000241 -0.000079 -0.000253 Ang= -0.04 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921364574 A.U. after 9 cycles NFock= 9 Conv=0.80D-09 -V/T= 2.0032 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 0.000154370 0.000243995 0.001544446 2 8 -0.000147861 -0.000273971 -0.001291477 3 1 -0.000079368 0.000164346 0.000142457 4 1 0.000170137 0.000017453 0.000157376 5 1 0.000007102 0.000011480 0.000026740 6 1 -0.000104379 -0.000163302 -0.000579542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544446 RMS 0.000511830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000868435 RMS 0.000309190 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= -1.93D-04 DEPred=-1.84D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 4.7036D-01 1.3097D-01 Trust test= 1.05D+00 RLast= 4.37D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08121 R2 -0.01506 0.55486 R3 0.11330 -0.00441 0.24706 R4 -0.00213 -0.00290 -0.00142 0.53795 R5 -0.00297 -0.00525 -0.00129 -0.00765 0.53893 R6 -0.05111 0.00054 -0.09451 -0.00133 -0.00124 A1 0.01535 0.02232 0.02220 0.00304 0.00343 A2 -0.00124 -0.00191 -0.00313 0.02557 0.02721 A3 -0.00045 -0.00233 0.00091 -0.00347 -0.00248 A4 -0.00102 -0.00135 -0.00035 -0.00319 -0.00178 A5 -0.01281 0.00007 -0.02423 -0.00015 -0.00017 A6 0.00009 -0.00011 0.00004 -0.00020 -0.00018 D1 -0.00179 0.00064 -0.00270 -0.00074 -0.00057 D2 0.00177 -0.00067 0.00270 0.00080 0.00065 D3 -0.00140 0.00213 -0.00315 0.00158 0.00086 R6 A1 A2 A3 A4 R6 0.06913 A1 -0.00676 0.15651 A2 0.00080 -0.00147 0.07379 A3 -0.00024 0.00100 -0.01865 0.02926 A4 0.00099 0.00022 -0.02007 0.02236 0.02082 A5 0.01759 -0.00302 0.00413 -0.00172 -0.00121 A6 0.00005 -0.00002 0.00009 -0.00031 0.00079 D1 0.00215 -0.00119 -0.01644 0.00673 0.00668 D2 -0.00214 0.00110 0.01655 -0.00657 -0.00695 D3 0.00216 -0.00164 -0.00444 -0.01124 -0.00770 A5 A6 D1 D2 D3 A5 0.00628 A6 0.00011 0.00172 D1 -0.00083 -0.00042 0.00553 D2 0.00085 0.00019 -0.00534 0.00556 D3 0.00075 -0.00045 0.00101 -0.00097 0.00840 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00026 0.00088 0.00155 0.00279 Eigenvalues --- 0.09689 0.15114 0.26621 0.53215 0.54583 Eigenvalues --- 0.557661000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.86221091D-06 EMin= 1.73178038D-04 Quartic linear search produced a step of 0.04020. Iteration 1 RMS(Cart)= 0.00556326 RMS(Int)= 0.00006027 Iteration 2 RMS(Cart)= 0.00003876 RMS(Int)= 0.00004037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004037 Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.50377 -0.00087 -0.00000 0.00000 0.00000 8.50377 R2 1.81980 -0.00001 0.00000 -0.00004 -0.00004 1.81976 R3 1.82398 -0.00074 -0.00106 -0.00013 -0.00118 1.82280 R4 1.82001 -0.00002 -0.00000 0.00012 0.00012 1.82013 R5 1.81997 0.00001 -0.00001 0.00017 0.00017 1.82014 R6 6.70624 -0.00013 0.00120 -0.00134 -0.00013 6.70612 A1 1.83056 -0.00005 0.00000 -0.00008 -0.00008 1.83048 A2 1.83996 -0.00028 0.00010 -0.00295 -0.00295 1.83701 A3 2.11109 0.00012 -0.00008 0.00589 0.00573 2.11682 A4 2.10685 0.00013 -0.00026 0.01155 0.01122 2.11806 A5 2.94934 -0.00004 -0.00055 0.00531 0.00478 2.95412 A6 3.14418 -0.00000 0.00010 -0.00400 -0.00390 3.14028 D1 1.93306 0.00007 0.00007 -0.00706 -0.00702 1.92604 D2 -1.93345 -0.00007 -0.00016 0.01284 0.01272 -1.92072 D3 2.47275 0.00000 -0.00032 0.01979 0.01948 2.49224 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.012757 0.001800 NO RMS Displacement 0.005557 0.001200 NO Predicted change in Energy=-1.092783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.129676 -0.217314 -0.982140 2 8 0 0.137000 0.220176 3.488597 3 1 0 0.964808 0.100016 3.966087 4 1 0 -0.331973 0.913580 3.964999 5 1 0 -0.643660 -1.031648 -0.980290 6 1 0 0.001458 -0.005073 -0.050377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.499999 0.000000 3 H 5.077749 0.963173 0.000000 4 H 5.078782 0.963174 1.530859 0.000000 5 H 0.962976 4.706107 5.323014 5.323246 0.000000 6 H 0.964585 3.548724 4.131715 4.132595 1.527996 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.8071011 2.7225572 2.7203119 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.0083796192 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= 78 RedAO= T EigKep= 2.60D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.002524 0.000175 -0.002534 Rot= 1.000000 0.000537 -0.000002 0.000375 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921365606 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0032 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 0.000049669 0.000086029 0.000971559 2 8 -0.000052713 -0.000082596 -0.000958636 3 1 0.000008742 -0.000015415 -0.000014704 4 1 -0.000016603 -0.000000348 -0.000015400 5 1 -0.000000477 -0.000002254 -0.000004216 6 1 0.000011382 0.000014584 0.000021397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971559 RMS 0.000323543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661506 RMS 0.000208640 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.03D-06 DEPred=-1.09D-06 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 4.7036D-01 8.4724D-02 Trust test= 9.45D-01 RLast= 2.82D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08239 R2 -0.01482 0.55488 R3 0.11625 -0.00390 0.25422 R4 -0.00209 -0.00289 -0.00130 0.53794 R5 -0.00313 -0.00527 -0.00163 -0.00766 0.53893 R6 -0.05193 0.00033 -0.09673 -0.00134 -0.00109 A1 0.01603 0.02240 0.02375 0.00308 0.00338 A2 0.00060 -0.00161 0.00133 0.02563 0.02701 A3 -0.00239 -0.00252 -0.00338 -0.00359 -0.00236 A4 -0.00254 -0.00153 -0.00381 -0.00328 -0.00167 A5 -0.01306 0.00001 -0.02489 -0.00016 -0.00013 A6 0.00012 -0.00010 0.00011 -0.00020 -0.00018 D1 -0.00228 0.00056 -0.00389 -0.00076 -0.00051 D2 0.00227 -0.00059 0.00391 0.00082 0.00060 D3 -0.00065 0.00216 -0.00163 0.00165 0.00085 R6 A1 A2 A3 A4 R6 0.06961 A1 -0.00736 0.15678 A2 -0.00060 -0.00053 0.07631 A3 0.00150 0.00031 -0.02116 0.03097 A4 0.00231 -0.00038 -0.02207 0.02389 0.02214 A5 0.01775 -0.00318 0.00372 -0.00124 -0.00084 A6 0.00003 -0.00001 0.00013 -0.00034 0.00076 D1 0.00252 -0.00144 -0.01712 0.00742 0.00722 D2 -0.00252 0.00136 0.01724 -0.00726 -0.00750 D3 0.00140 -0.00148 -0.00352 -0.01157 -0.00809 A5 A6 D1 D2 D3 A5 0.00633 A6 0.00010 0.00172 D1 -0.00072 -0.00043 0.00572 D2 0.00074 0.00020 -0.00552 0.00575 D3 0.00055 -0.00044 0.00076 -0.00072 0.00831 ITU= 1 1 0 Eigenvalues --- 0.00017 0.00026 0.00088 0.00156 0.00278 Eigenvalues --- 0.10275 0.15105 0.27275 0.53218 0.54584 Eigenvalues --- 0.557671000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.45978509D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99997 0.00003 Iteration 1 RMS(Cart)= 0.00389241 RMS(Int)= 0.00001380 Iteration 2 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000640 Iteration 1 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.50377 -0.00066 -0.00000 0.00000 0.00000 8.50377 R2 1.81976 0.00000 0.00000 0.00001 0.00001 1.81977 R3 1.82280 -0.00031 0.00000 0.00005 0.00007 1.82287 R4 1.82013 0.00000 -0.00000 -0.00001 -0.00001 1.82012 R5 1.82014 0.00000 -0.00000 -0.00001 -0.00001 1.82012 R6 6.70612 -0.00033 0.00000 0.00200 0.00203 6.70814 A1 1.83048 0.00001 0.00000 -0.00004 -0.00004 1.83044 A2 1.83701 0.00002 0.00000 0.00022 0.00022 1.83724 A3 2.11682 -0.00001 -0.00000 0.00071 0.00071 2.11753 A4 2.11806 -0.00001 -0.00000 -0.00033 -0.00033 2.11773 A5 2.95412 -0.00010 -0.00000 -0.00767 -0.00767 2.94645 A6 3.14028 0.00000 0.00000 0.00145 0.00145 3.14173 D1 1.92604 -0.00001 0.00000 -0.00255 -0.00255 1.92349 D2 -1.92072 0.00001 -0.00000 0.00039 0.00039 -1.92033 D3 2.49224 -0.00001 -0.00000 0.00110 0.00110 2.49334 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.009842 0.001800 NO RMS Displacement 0.003890 0.001200 NO Predicted change in Energy=-3.260488D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.130853 -0.218008 -0.983046 2 8 0 0.137128 0.220035 3.487558 3 1 0 0.964170 0.098948 3.966132 4 1 0 -0.332570 0.912808 3.964153 5 1 0 -0.644039 -1.032813 -0.975082 6 1 0 0.004122 -0.001233 -0.052838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.500000 0.000000 3 H 5.078770 0.963168 0.000000 4 H 5.078800 0.963169 1.530983 0.000000 5 H 0.962980 4.700532 5.318159 5.317753 0.000000 6 H 0.964623 3.549796 4.133261 4.133406 1.528006 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.5527520 2.7228212 2.7206069 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.0088612074 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= 78 RedAO= T EigKep= 2.60D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001287 -0.000738 -0.001286 Rot= 1.000000 0.000036 -0.000116 -0.000107 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921365641 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0032 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 0.000062747 0.000102620 0.001005706 2 8 -0.000057490 -0.000093544 -0.000983372 3 1 0.000000923 -0.000002274 -0.000002214 4 1 -0.000002447 -0.000000651 -0.000002378 5 1 -0.000000042 -0.000000549 -0.000000198 6 1 -0.000003690 -0.000005602 -0.000017545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005706 RMS 0.000333780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674331 RMS 0.000212380 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.56D-08 DEPred=-3.26D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 8.57D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08312 R2 -0.01487 0.55488 R3 0.11771 -0.00401 0.25697 R4 -0.00197 -0.00289 -0.00106 0.53795 R5 -0.00299 -0.00527 -0.00134 -0.00765 0.53894 R6 -0.05291 0.00036 -0.09878 -0.00148 -0.00124 A1 0.01624 0.02236 0.02401 0.00309 0.00342 A2 0.00100 -0.00166 0.00193 0.02558 0.02702 A3 -0.00198 -0.00252 -0.00233 -0.00358 -0.00236 A4 -0.00241 -0.00151 -0.00337 -0.00326 -0.00167 A5 -0.01390 0.00007 -0.02647 -0.00021 -0.00023 A6 0.00023 -0.00011 0.00029 -0.00020 -0.00017 D1 -0.00243 0.00058 -0.00413 -0.00075 -0.00052 D2 0.00238 -0.00060 0.00409 0.00081 0.00060 D3 -0.00126 0.00219 -0.00291 0.00165 0.00082 R6 A1 A2 A3 A4 R6 0.07083 A1 -0.00771 0.15666 A2 -0.00115 -0.00077 0.07533 A3 0.00120 0.00060 -0.02090 0.03086 A4 0.00228 -0.00016 -0.02169 0.02375 0.02196 A5 0.01884 -0.00322 0.00394 -0.00161 -0.00110 A6 -0.00011 -0.00003 0.00003 -0.00027 0.00083 D1 0.00272 -0.00138 -0.01686 0.00732 0.00710 D2 -0.00268 0.00131 0.01703 -0.00719 -0.00741 D3 0.00203 -0.00160 -0.00332 -0.01167 -0.00817 A5 A6 D1 D2 D3 A5 0.00681 A6 0.00009 0.00171 D1 -0.00075 -0.00040 0.00565 D2 0.00077 0.00018 -0.00547 0.00570 D3 0.00082 -0.00046 0.00073 -0.00069 0.00837 ITU= 0 1 1 0 Eigenvalues --- 0.00017 0.00025 0.00088 0.00150 0.00278 Eigenvalues --- 0.10150 0.15097 0.27772 0.53218 0.54584 Eigenvalues --- 0.557671000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.63643499D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.56193 0.34011 0.09796 Iteration 1 RMS(Cart)= 0.00169742 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.50377 -0.00067 -0.00000 0.00000 0.00000 8.50377 R2 1.81977 0.00000 0.00000 -0.00000 -0.00000 1.81977 R3 1.82287 -0.00034 0.00008 -0.00012 -0.00003 1.82284 R4 1.82012 -0.00000 -0.00001 0.00001 -0.00000 1.82012 R5 1.82012 -0.00000 -0.00001 0.00001 -0.00000 1.82012 R6 6.70814 -0.00032 -0.00087 0.00006 -0.00082 6.70733 A1 1.83044 0.00000 0.00002 0.00001 0.00004 1.83048 A2 1.83724 0.00000 0.00019 -0.00014 0.00005 1.83729 A3 2.11753 -0.00000 -0.00087 0.00004 -0.00082 2.11671 A4 2.11773 -0.00000 -0.00095 0.00015 -0.00079 2.11694 A5 2.94645 -0.00008 0.00289 0.00019 0.00307 2.94953 A6 3.14173 -0.00000 -0.00025 0.00013 -0.00013 3.14161 D1 1.92349 -0.00001 0.00181 -0.00051 0.00130 1.92478 D2 -1.92033 0.00001 -0.00142 -0.00053 -0.00195 -1.92228 D3 2.49334 -0.00000 -0.00239 0.00007 -0.00232 2.49101 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003894 0.001800 NO RMS Displacement 0.001698 0.001200 NO Predicted change in Energy=-1.720314D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.130573 -0.217500 -0.982495 2 8 0 0.136811 0.219597 3.488238 3 1 0 0.964500 0.099399 3.965914 4 1 0 -0.332159 0.913444 3.963984 5 1 0 -0.643610 -1.032419 -0.977143 6 1 0 0.002989 -0.002784 -0.051624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.500000 0.000000 3 H 5.078027 0.963167 0.000000 4 H 5.078122 0.963167 1.531012 0.000000 5 H 0.962979 4.702790 5.319854 5.319598 0.000000 6 H 0.964605 3.549364 4.132258 4.132422 1.528013 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.5521969 2.7227882 2.7205728 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.0088918988 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= 78 RedAO= T EigKep= 2.60D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000206 0.000414 0.000815 Rot= 1.000000 -0.000072 0.000045 -0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921365643 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0032 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 0.000058212 0.000095535 0.000987406 2 8 -0.000059770 -0.000097855 -0.000990312 3 1 -0.000000684 0.000001263 0.000000881 4 1 0.000001165 -0.000000267 0.000000944 5 1 0.000000338 0.000000117 -0.000000005 6 1 0.000000740 0.000001207 0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990312 RMS 0.000331776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668481 RMS 0.000210530 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.24D-09 DEPred=-1.72D-09 R= 7.20D-01 Trust test= 7.20D-01 RLast= 4.72D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08422 R2 -0.01519 0.55496 R3 0.12018 -0.00469 0.26231 R4 -0.00216 -0.00286 -0.00142 0.53795 R5 -0.00302 -0.00528 -0.00139 -0.00766 0.53895 R6 -0.05394 0.00074 -0.10114 -0.00125 -0.00124 A1 0.01619 0.02244 0.02398 0.00313 0.00340 A2 -0.00119 -0.00109 -0.00217 0.02574 0.02686 A3 -0.00043 -0.00290 0.00096 -0.00375 -0.00227 A4 -0.00111 -0.00184 -0.00069 -0.00338 -0.00159 A5 -0.01460 0.00028 -0.02785 -0.00012 -0.00026 A6 0.00027 -0.00011 0.00037 -0.00020 -0.00017 D1 -0.00203 0.00047 -0.00343 -0.00077 -0.00048 D2 0.00195 -0.00050 0.00331 0.00083 0.00056 D3 -0.00165 0.00228 -0.00389 0.00171 0.00081 R6 A1 A2 A3 A4 R6 0.07182 A1 -0.00757 0.15673 A2 0.00179 -0.00015 0.07917 A3 -0.00071 0.00010 -0.02414 0.03274 A4 0.00063 -0.00059 -0.02435 0.02543 0.02342 A5 0.01965 -0.00314 0.00537 -0.00279 -0.00207 A6 -0.00015 -0.00003 0.00006 -0.00031 0.00080 D1 0.00215 -0.00152 -0.01759 0.00798 0.00764 D2 -0.00208 0.00145 0.01774 -0.00780 -0.00791 D3 0.00245 -0.00147 -0.00225 -0.01203 -0.00855 A5 A6 D1 D2 D3 A5 0.00722 A6 0.00007 0.00171 D1 -0.00102 -0.00041 0.00579 D2 0.00105 0.00019 -0.00561 0.00583 D3 0.00119 -0.00045 0.00050 -0.00048 0.00832 ITU= 0 0 1 1 0 Eigenvalues --- 0.00017 0.00027 0.00087 0.00148 0.00277 Eigenvalues --- 0.10945 0.15121 0.28338 0.53228 0.54584 Eigenvalues --- 0.557741000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.48619068D-10. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=T Rises=F RFO-DIIS coefs: 0.51214 0.51760 -0.02974 0.00000 Iteration 1 RMS(Cart)= 0.00089928 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000016 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 8.50377 -0.00067 -0.00000 0.00000 -0.00000 8.50377 R2 1.81977 -0.00000 0.00000 -0.00000 0.00000 1.81977 R3 1.82284 -0.00032 0.00002 -0.00002 0.00000 1.82284 R4 1.82012 -0.00000 0.00000 -0.00000 0.00000 1.82012 R5 1.82012 -0.00000 0.00000 -0.00000 0.00000 1.82012 R6 6.70733 -0.00033 0.00046 -0.00001 0.00044 6.70777 A1 1.83048 -0.00000 -0.00002 0.00000 -0.00001 1.83046 A2 1.83729 -0.00000 -0.00002 0.00000 -0.00002 1.83727 A3 2.11671 0.00000 0.00042 0.00011 0.00053 2.11723 A4 2.11694 -0.00000 0.00038 -0.00003 0.00035 2.11729 A5 2.94953 -0.00009 -0.00173 0.00011 -0.00162 2.94791 A6 3.14161 0.00000 0.00010 -0.00001 0.00009 3.14170 D1 1.92478 -0.00000 -0.00071 -0.00039 -0.00110 1.92369 D2 -1.92228 0.00000 0.00096 -0.00029 0.00068 -1.92161 D3 2.49101 -0.00001 0.00117 0.00015 0.00131 2.49233 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002046 0.001800 NO RMS Displacement 0.000899 0.001200 YES Predicted change in Energy=-1.288420D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.5 -DE/DX = -0.0007 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9646 -DE/DX = -0.0003 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.5494 -DE/DX = -0.0003 ! ! A1 A(5,1,6) 104.8787 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.269 -DE/DX = 0.0 ! ! A3 A(3,2,6) 121.2783 -DE/DX = 0.0 ! ! A4 A(4,2,6) 121.2916 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 168.9954 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0008 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 110.2821 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -110.1387 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 142.7246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01187187 RMS(Int)= 0.00838100 Iteration 2 RMS(Cart)= 0.00003621 RMS(Int)= 0.00838099 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00838099 Iteration 1 RMS(Cart)= 0.00388444 RMS(Int)= 0.00274831 Iteration 2 RMS(Cart)= 0.00127288 RMS(Int)= 0.00303613 Iteration 3 RMS(Cart)= 0.00041735 RMS(Int)= 0.00323867 Iteration 4 RMS(Cart)= 0.00013687 RMS(Int)= 0.00331418 Iteration 5 RMS(Cart)= 0.00004489 RMS(Int)= 0.00333983 Iteration 6 RMS(Cart)= 0.00001472 RMS(Int)= 0.00334833 Iteration 7 RMS(Cart)= 0.00000483 RMS(Int)= 0.00335113 Iteration 8 RMS(Cart)= 0.00000158 RMS(Int)= 0.00335205 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.00335235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.132477 -0.220461 -0.998997 2 8 0 0.138665 0.222610 3.501122 3 1 0 0.966414 0.102337 3.978675 4 1 0 -0.330303 0.916534 3.976757 5 1 0 -0.645400 -1.035469 -0.997573 6 1 0 0.001061 -0.005813 -0.053110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.530000 0.000000 3 H 5.107737 0.963167 0.000000 4 H 5.107839 0.963167 1.531142 0.000000 5 H 0.962980 4.736642 5.353092 5.352902 0.000000 6 H 0.979085 3.564222 4.147155 4.147332 1.539517 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.7761131 2.6876656 2.6854705 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.8682588306 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= 78 RedAO= T EigKep= 2.67D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000799 -0.001138 -0.002392 Rot= 1.000000 0.000230 -0.000150 -0.000007 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921117054 A.U. after 8 cycles NFock= 8 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 0.002237384 0.003591001 0.013815756 2 8 -0.000064937 -0.000106142 -0.001001321 3 1 -0.000013363 0.000016160 0.000012228 4 1 0.000020045 -0.000005304 0.000012155 5 1 -0.000073918 -0.000116597 0.000425583 6 1 -0.002105212 -0.003379119 -0.013264400 ------------------------------------------------------------------- Cartesian Forces: Max 0.013815756 RMS 0.004724584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009713818 RMS 0.003056695 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 0.08422 R2 -0.01519 0.55496 R3 0.12018 -0.00469 0.26231 R4 -0.00216 -0.00286 -0.00142 0.53795 R5 -0.00302 -0.00528 -0.00139 -0.00766 0.53895 R6 -0.05394 0.00074 -0.10114 -0.00125 -0.00124 A1 0.01619 0.02244 0.02398 0.00313 0.00340 A2 -0.00119 -0.00109 -0.00217 0.02574 0.02686 A3 -0.00043 -0.00290 0.00096 -0.00375 -0.00227 A4 -0.00111 -0.00184 -0.00069 -0.00338 -0.00159 A5 -0.01460 0.00028 -0.02785 -0.00012 -0.00026 A6 0.00027 -0.00011 0.00037 -0.00020 -0.00017 D1 -0.00203 0.00047 -0.00343 -0.00077 -0.00048 D2 0.00195 -0.00050 0.00331 0.00083 0.00056 D3 -0.00165 0.00228 -0.00389 0.00171 0.00081 R6 A1 A2 A3 A4 R6 0.07182 A1 -0.00757 0.15673 A2 0.00179 -0.00015 0.07917 A3 -0.00071 0.00010 -0.02414 0.03274 A4 0.00063 -0.00059 -0.02435 0.02543 0.02342 A5 0.01965 -0.00314 0.00537 -0.00279 -0.00207 A6 -0.00015 -0.00003 0.00006 -0.00031 0.00080 D1 0.00215 -0.00152 -0.01759 0.00798 0.00764 D2 -0.00208 0.00145 0.01774 -0.00780 -0.00791 D3 0.00245 -0.00147 -0.00225 -0.01203 -0.00855 A5 A6 D1 D2 D3 A5 0.00722 A6 0.00007 0.00171 D1 -0.00102 -0.00041 0.00579 D2 0.00105 0.00019 -0.00561 0.00583 D3 0.00119 -0.00045 0.00050 -0.00048 0.00832 ITU= 0 Eigenvalues --- 0.00017 0.00027 0.00087 0.00148 0.00277 Eigenvalues --- 0.10945 0.15121 0.28321 0.53228 0.54584 Eigenvalues --- 0.557741000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.60495542D-04 EMin= 1.71472904D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01821168 RMS(Int)= 0.00026370 Iteration 2 RMS(Cart)= 0.00025213 RMS(Int)= 0.00008900 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008900 Iteration 1 RMS(Cart)= 0.00004198 RMS(Int)= 0.00002912 Iteration 2 RMS(Cart)= 0.00001370 RMS(Int)= 0.00003216 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00003429 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00003508 Iteration 5 RMS(Cart)= 0.00000048 RMS(Int)= 0.00003535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.56046 -0.00515 0.00000 0.00000 0.00000 8.56046 R2 1.81977 0.00014 0.00000 0.00000 0.00000 1.81977 R3 1.85020 -0.00971 0.00000 -0.02605 -0.02576 1.82444 R4 1.82012 -0.00001 0.00000 -0.00001 -0.00001 1.82011 R5 1.82012 -0.00001 0.00000 -0.00001 -0.00001 1.82011 R6 6.73540 0.00417 0.00000 0.03403 0.03433 6.76973 A1 1.83047 -0.00077 0.00000 0.00002 0.00002 1.83048 A2 1.83751 0.00005 0.00000 -0.00024 -0.00024 1.83727 A3 2.11718 -0.00000 0.00000 0.00541 0.00540 2.12258 A4 2.11743 0.00006 0.00000 0.00006 0.00006 2.11749 A5 2.95532 0.00109 0.00000 -0.03055 -0.03046 2.92486 A6 3.14170 -0.00000 0.00000 0.00815 0.00815 3.14985 D1 1.92411 0.00015 0.00000 -0.01136 -0.01134 1.91276 D2 -1.92203 -0.00015 0.00000 0.00394 0.00393 -1.91809 D3 2.49275 0.00014 0.00000 0.00902 0.00904 2.50179 Item Value Threshold Converged? Maximum Force 0.007225 0.000450 NO RMS Force 0.002681 0.000300 NO Maximum Displacement 0.043372 0.001800 NO RMS Displacement 0.018144 0.001200 NO Predicted change in Energy=-1.806165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.137272 -0.222394 -1.000865 2 8 0 0.140137 0.222864 3.498656 3 1 0 0.963541 0.098509 3.982623 4 1 0 -0.332888 0.912859 3.975980 5 1 0 -0.646841 -1.039087 -0.974622 6 1 0 0.011281 0.006987 -0.074898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.530000 0.000000 3 H 5.113699 0.963163 0.000000 4 H 5.108429 0.963163 1.530992 0.000000 5 H 0.962983 4.714029 5.334953 5.330770 0.000000 6 H 0.965452 3.582386 4.168771 4.165173 1.528691 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.0591280 2.6879961 2.6859039 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.9285500372 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= 78 RedAO= T EigKep= 2.63D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.005012 -0.001765 -0.002861 Rot= 1.000000 0.000127 -0.000553 -0.000535 Ang= 0.09 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921309164 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0032 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 0.000241250 0.000357723 0.001772291 2 8 -0.000049708 -0.000089061 -0.000964794 3 1 -0.000002004 0.000000021 0.000006524 4 1 -0.000001427 -0.000001393 0.000005669 5 1 -0.000006974 -0.000006763 0.000038239 6 1 -0.000181138 -0.000260527 -0.000857930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772291 RMS 0.000532644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000935752 RMS 0.000341923 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= -1.92D-04 DEPred=-1.81D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.56D-02 DXNew= 4.7036D-01 1.6679D-01 Trust test= 1.06D+00 RLast= 5.56D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08066 R2 -0.01507 0.55496 R3 0.11259 -0.00442 0.24612 R4 -0.00215 -0.00286 -0.00140 0.53795 R5 -0.00300 -0.00528 -0.00135 -0.00766 0.53895 R6 -0.05041 0.00062 -0.09360 -0.00126 -0.00126 A1 0.01535 0.02246 0.02220 0.00313 0.00340 A2 -0.00123 -0.00108 -0.00225 0.02574 0.02686 A3 -0.00049 -0.00289 0.00084 -0.00375 -0.00227 A4 -0.00107 -0.00184 -0.00060 -0.00338 -0.00159 A5 -0.01311 0.00023 -0.02471 -0.00012 -0.00026 A6 0.00008 -0.00010 -0.00000 -0.00020 -0.00017 D1 -0.00185 0.00046 -0.00304 -0.00077 -0.00048 D2 0.00183 -0.00049 0.00303 0.00083 0.00057 D3 -0.00144 0.00227 -0.00345 0.00171 0.00081 R6 A1 A2 A3 A4 R6 0.06831 A1 -0.00674 0.15655 A2 0.00182 -0.00015 0.07917 A3 -0.00065 0.00009 -0.02414 0.03274 A4 0.00059 -0.00058 -0.02435 0.02543 0.02342 A5 0.01818 -0.00282 0.00538 -0.00277 -0.00209 A6 0.00003 -0.00006 0.00006 -0.00031 0.00080 D1 0.00197 -0.00148 -0.01759 0.00798 0.00764 D2 -0.00195 0.00142 0.01774 -0.00780 -0.00791 D3 0.00224 -0.00142 -0.00225 -0.01202 -0.00856 A5 A6 D1 D2 D3 A5 0.00669 A6 0.00012 0.00171 D1 -0.00109 -0.00040 0.00578 D2 0.00110 0.00018 -0.00560 0.00583 D3 0.00112 -0.00044 0.00049 -0.00048 0.00831 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00027 0.00087 0.00149 0.00277 Eigenvalues --- 0.10944 0.15111 0.26577 0.53228 0.54584 Eigenvalues --- 0.557731000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.08891359D-06 EMin= 1.71440519D-04 Quartic linear search produced a step of 0.06522. Iteration 1 RMS(Cart)= 0.02079912 RMS(Int)= 0.00040331 Iteration 2 RMS(Cart)= 0.00030073 RMS(Int)= 0.00018274 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00018274 Iteration 1 RMS(Cart)= 0.00008206 RMS(Int)= 0.00005858 Iteration 2 RMS(Cart)= 0.00002697 RMS(Int)= 0.00006472 Iteration 3 RMS(Cart)= 0.00000886 RMS(Int)= 0.00006905 Iteration 4 RMS(Cart)= 0.00000291 RMS(Int)= 0.00007067 Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00007122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.56046 -0.00094 0.00000 0.00000 -0.00000 8.56046 R2 1.81977 0.00001 0.00000 -0.00002 -0.00002 1.81975 R3 1.82444 -0.00093 -0.00168 -0.00068 -0.00178 1.82266 R4 1.82011 0.00000 -0.00000 0.00001 0.00001 1.82012 R5 1.82011 0.00000 -0.00000 0.00001 0.00001 1.82012 R6 6.76973 -0.00002 0.00224 -0.01230 -0.00947 6.76026 A1 1.83048 -0.00007 0.00000 0.00027 0.00027 1.83075 A2 1.83727 -0.00000 -0.00002 -0.00010 -0.00019 1.83708 A3 2.12258 0.00000 0.00035 -0.00923 -0.00892 2.11366 A4 2.11749 0.00001 0.00000 -0.00182 -0.00187 2.11561 A5 2.92486 0.00002 -0.00199 0.04155 0.03973 2.96459 A6 3.14985 -0.00001 0.00053 -0.01126 -0.01073 3.13912 D1 1.91276 0.00001 -0.00074 0.01839 0.01758 1.93034 D2 -1.91809 -0.00001 0.00026 -0.01033 -0.01001 -1.92810 D3 2.50179 0.00001 0.00059 -0.01844 -0.01789 2.48389 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.050472 0.001800 NO RMS Displacement 0.020881 0.001200 NO Predicted change in Energy=-1.206668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.130362 -0.218490 -0.994953 2 8 0 0.137181 0.221080 3.505723 3 1 0 0.967557 0.104112 3.979520 4 1 0 -0.328675 0.918601 3.979147 5 1 0 -0.643702 -1.033202 -1.001330 6 1 0 -0.004040 -0.012362 -0.061231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.529999 0.000000 3 H 5.104398 0.963166 0.000000 4 H 5.106269 0.963166 1.530886 0.000000 5 H 0.962972 4.743051 5.357099 5.358539 0.000000 6 H 0.964512 3.577374 4.157552 4.158935 1.528093 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.7596488 2.6870722 2.6848914 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.9306376618 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= 78 RedAO= T EigKep= 2.61D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.006919 0.003339 0.008587 Rot= 0.999999 -0.000381 0.000846 0.000686 Ang= -0.13 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921309860 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0032 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 0.000041203 0.000073928 0.000907425 2 8 -0.000055777 -0.000089847 -0.000947781 3 1 0.000007188 -0.000009195 -0.000004484 4 1 -0.000011387 0.000001986 -0.000004550 5 1 -0.000001647 -0.000003925 0.000001622 6 1 0.000020420 0.000027053 0.000047768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947781 RMS 0.000311254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000631867 RMS 0.000199653 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.95D-07 DEPred=-1.21D-06 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 4.7036D-01 1.5294D-01 Trust test= 5.76D-01 RLast= 5.10D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08317 R2 -0.01484 0.55494 R3 0.11859 -0.00394 0.26033 R4 -0.00199 -0.00286 -0.00105 0.53795 R5 -0.00289 -0.00528 -0.00111 -0.00766 0.53896 R6 -0.05336 0.00040 -0.10056 -0.00142 -0.00137 A1 0.01555 0.02252 0.02276 0.00316 0.00342 A2 -0.00043 -0.00110 -0.00052 0.02575 0.02686 A3 -0.00157 -0.00287 -0.00148 -0.00376 -0.00228 A4 -0.00190 -0.00183 -0.00240 -0.00340 -0.00160 A5 -0.01461 0.00015 -0.02818 -0.00019 -0.00031 A6 0.00006 -0.00009 -0.00002 -0.00019 -0.00017 D1 -0.00213 0.00045 -0.00367 -0.00078 -0.00049 D2 0.00216 -0.00049 0.00378 0.00084 0.00057 D3 -0.00110 0.00225 -0.00275 0.00171 0.00080 R6 A1 A2 A3 A4 R6 0.07171 A1 -0.00703 0.15652 A2 0.00102 0.00002 0.07920 A3 0.00044 -0.00014 -0.02416 0.03276 A4 0.00144 -0.00075 -0.02438 0.02547 0.02347 A5 0.01986 -0.00300 0.00504 -0.00232 -0.00173 A6 0.00003 -0.00008 0.00009 -0.00036 0.00077 D1 0.00227 -0.00152 -0.01764 0.00804 0.00769 D2 -0.00231 0.00147 0.01778 -0.00786 -0.00796 D3 0.00192 -0.00132 -0.00230 -0.01196 -0.00852 A5 A6 D1 D2 D3 A5 0.00750 A6 0.00011 0.00170 D1 -0.00095 -0.00041 0.00581 D2 0.00094 0.00019 -0.00563 0.00586 D3 0.00100 -0.00042 0.00048 -0.00047 0.00825 ITU= 1 1 0 Eigenvalues --- 0.00017 0.00028 0.00087 0.00163 0.00277 Eigenvalues --- 0.10956 0.15139 0.28083 0.53228 0.54584 Eigenvalues --- 0.557721000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.40034211D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.19202 0.80798 Iteration 1 RMS(Cart)= 0.01550844 RMS(Int)= 0.00021014 Iteration 2 RMS(Cart)= 0.00017943 RMS(Int)= 0.00006010 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006010 Iteration 1 RMS(Cart)= 0.00002605 RMS(Int)= 0.00001822 Iteration 2 RMS(Cart)= 0.00000852 RMS(Int)= 0.00002012 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00002146 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00002196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.56046 -0.00063 0.00000 0.00000 0.00000 8.56046 R2 1.81975 0.00000 0.00002 0.00001 0.00002 1.81978 R3 1.82266 -0.00027 0.00144 -0.00132 -0.00006 1.82260 R4 1.82012 0.00001 -0.00001 0.00000 -0.00000 1.82012 R5 1.82012 0.00000 -0.00000 0.00001 0.00000 1.82012 R6 6.76026 -0.00033 0.00765 0.00031 0.00778 6.76804 A1 1.83075 -0.00000 -0.00022 -0.00007 -0.00029 1.83046 A2 1.83708 0.00001 0.00015 -0.00004 0.00006 1.83714 A3 2.11366 -0.00001 0.00721 0.00101 0.00817 2.12183 A4 2.11561 -0.00001 0.00151 0.00426 0.00573 2.12135 A5 2.96459 -0.00011 -0.03210 0.00396 -0.02819 2.93640 A6 3.13912 0.00000 0.00867 -0.00609 0.00258 3.14170 D1 1.93034 -0.00001 -0.01420 -0.00127 -0.01549 1.91485 D2 -1.92810 0.00001 0.00809 0.00594 0.01405 -1.91405 D3 2.48389 -0.00001 0.01446 0.00690 0.02136 2.50526 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.035909 0.001800 NO RMS Displacement 0.015533 0.001200 NO Predicted change in Energy=-2.909049D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.133954 -0.222456 -0.999864 2 8 0 0.140225 0.224903 3.499648 3 1 0 0.964308 0.099185 3.982111 4 1 0 -0.332064 0.913518 3.979691 5 1 0 -0.646424 -1.037566 -0.982328 6 1 0 0.005868 0.002154 -0.072384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.530001 0.000000 3 H 5.111722 0.963166 0.000000 4 H 5.111326 0.963167 1.530923 0.000000 5 H 0.962984 4.722367 5.341565 5.341085 0.000000 6 H 0.964478 3.581491 4.167367 4.167025 1.527908 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.6923443 2.6874086 2.6852353 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.9313665938 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= 78 RedAO= T EigKep= 2.62D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.003047 -0.003023 -0.007258 Rot= 1.000000 0.000574 -0.000526 -0.000182 Ang= 0.09 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921310230 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0032 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 0.000048152 0.000079190 0.000883369 2 8 -0.000053753 -0.000086474 -0.000942493 3 1 0.000003293 -0.000006337 -0.000004886 4 1 -0.000007026 -0.000000668 -0.000004786 5 1 -0.000000051 -0.000000435 -0.000002658 6 1 0.000009386 0.000014724 0.000071454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942493 RMS 0.000306699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620421 RMS 0.000195779 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.71D-07 DEPred=-2.91D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.31D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08404 R2 -0.01482 0.55492 R3 0.12028 -0.00394 0.26355 R4 -0.00206 -0.00287 -0.00120 0.53795 R5 -0.00304 -0.00528 -0.00144 -0.00766 0.53896 R6 -0.05430 0.00042 -0.10236 -0.00134 -0.00121 A1 0.01581 0.02255 0.02332 0.00315 0.00339 A2 0.00004 -0.00117 0.00038 0.02571 0.02682 A3 -0.00250 -0.00276 -0.00333 -0.00369 -0.00222 A4 -0.00258 -0.00174 -0.00372 -0.00334 -0.00155 A5 -0.01428 0.00017 -0.02734 -0.00015 -0.00028 A6 -0.00000 -0.00008 -0.00016 -0.00019 -0.00017 D1 -0.00235 0.00048 -0.00409 -0.00076 -0.00047 D2 0.00240 -0.00052 0.00423 0.00082 0.00055 D3 -0.00066 0.00219 -0.00186 0.00168 0.00078 R6 A1 A2 A3 A4 R6 0.07268 A1 -0.00735 0.15656 A2 0.00062 0.00021 0.07913 A3 0.00125 -0.00049 -0.02405 0.03258 A4 0.00203 -0.00100 -0.02430 0.02533 0.02337 A5 0.01948 -0.00296 0.00509 -0.00235 -0.00178 A6 0.00009 -0.00011 0.00011 -0.00038 0.00075 D1 0.00246 -0.00159 -0.01761 0.00800 0.00766 D2 -0.00251 0.00156 0.01775 -0.00781 -0.00792 D3 0.00154 -0.00116 -0.00238 -0.01182 -0.00842 A5 A6 D1 D2 D3 A5 0.00708 A6 0.00016 0.00169 D1 -0.00100 -0.00040 0.00580 D2 0.00099 0.00019 -0.00562 0.00584 D3 0.00096 -0.00039 0.00050 -0.00050 0.00816 ITU= 0 1 1 0 Eigenvalues --- 0.00017 0.00025 0.00086 0.00147 0.00277 Eigenvalues --- 0.10930 0.15133 0.28564 0.53226 0.54584 Eigenvalues --- 0.557711000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.74652921D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84843 0.19255 -0.04098 Iteration 1 RMS(Cart)= 0.00338281 RMS(Int)= 0.00001680 Iteration 2 RMS(Cart)= 0.00000836 RMS(Int)= 0.00001389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001389 Iteration 1 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.56046 -0.00062 -0.00000 0.00000 -0.00000 8.56046 R2 1.81978 0.00000 -0.00000 0.00000 -0.00000 1.81977 R3 1.82260 -0.00026 -0.00006 0.00020 0.00010 1.82270 R4 1.82012 0.00000 0.00000 -0.00000 -0.00000 1.82012 R5 1.82012 0.00000 0.00000 -0.00000 -0.00000 1.82012 R6 6.76804 -0.00034 -0.00157 -0.00033 -0.00193 6.76611 A1 1.83046 0.00000 0.00005 0.00000 0.00006 1.83052 A2 1.83714 0.00001 -0.00002 0.00008 0.00009 1.83723 A3 2.12183 -0.00000 -0.00160 0.00019 -0.00141 2.12043 A4 2.12135 -0.00001 -0.00095 -0.00006 -0.00099 2.12035 A5 2.93640 -0.00009 0.00590 0.00043 0.00632 2.94272 A6 3.14170 0.00000 -0.00083 0.00079 -0.00005 3.14165 D1 1.91485 -0.00001 0.00307 -0.00009 0.00300 1.91784 D2 -1.91405 0.00001 -0.00254 0.00019 -0.00237 -1.91641 D3 2.50526 -0.00000 -0.00397 0.00036 -0.00360 2.50165 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.008104 0.001800 NO RMS Displacement 0.003381 0.001200 NO Predicted change in Energy=-2.000091D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.133255 -0.221544 -0.998873 2 8 0 0.139771 0.224301 3.500858 3 1 0 0.965008 0.100256 3.981779 4 1 0 -0.331480 0.914497 3.979648 5 1 0 -0.645959 -1.036602 -0.986616 6 1 0 0.003873 -0.001169 -0.069920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.530000 0.000000 3 H 5.110444 0.963166 0.000000 4 H 5.110338 0.963166 1.530972 0.000000 5 H 0.962983 4.727016 5.345336 5.345041 0.000000 6 H 0.964532 3.580470 4.165373 4.165322 1.527984 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.7560687 2.6873023 2.6851182 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.9308961475 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= 78 RedAO= T EigKep= 2.62D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000623 0.000783 0.001455 Rot= 1.000000 -0.000114 0.000090 0.000021 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921310253 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0032 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 0.000053548 0.000087764 0.000932220 2 8 -0.000057266 -0.000093104 -0.000951696 3 1 -0.000000292 -0.000000486 -0.000000803 4 1 -0.000000466 -0.000000987 -0.000000749 5 1 0.000000161 -0.000000057 -0.000000849 6 1 0.000004314 0.000006871 0.000021877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951696 RMS 0.000316037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638075 RMS 0.000200941 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.28D-08 DEPred=-2.00D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 8.61D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07728 R2 -0.01487 0.55490 R3 0.10669 -0.00402 0.23620 R4 -0.00221 -0.00287 -0.00151 0.53798 R5 -0.00308 -0.00528 -0.00154 -0.00761 0.53901 R6 -0.04674 0.00052 -0.08723 -0.00108 -0.00108 A1 0.01459 0.02257 0.02091 0.00312 0.00336 A2 -0.00098 -0.00122 -0.00158 0.02576 0.02693 A3 -0.00157 -0.00265 -0.00157 -0.00361 -0.00219 A4 -0.00185 -0.00167 -0.00234 -0.00330 -0.00154 A5 -0.01290 0.00017 -0.02452 -0.00007 -0.00020 A6 -0.00015 -0.00007 -0.00044 -0.00019 -0.00017 D1 -0.00176 0.00051 -0.00295 -0.00075 -0.00048 D2 0.00179 -0.00055 0.00304 0.00081 0.00056 D3 -0.00077 0.00213 -0.00206 0.00163 0.00075 R6 A1 A2 A3 A4 R6 0.06427 A1 -0.00606 0.15634 A2 0.00216 0.00010 0.07915 A3 -0.00002 -0.00050 -0.02366 0.03207 A4 0.00103 -0.00100 -0.02405 0.02497 0.02311 A5 0.01816 -0.00271 0.00542 -0.00243 -0.00187 A6 0.00023 -0.00015 0.00011 -0.00042 0.00073 D1 0.00171 -0.00152 -0.01750 0.00781 0.00752 D2 -0.00173 0.00148 0.01761 -0.00760 -0.00777 D3 0.00176 -0.00109 -0.00261 -0.01157 -0.00824 A5 A6 D1 D2 D3 A5 0.00685 A6 0.00019 0.00168 D1 -0.00111 -0.00040 0.00572 D2 0.00110 0.00019 -0.00553 0.00575 D3 0.00089 -0.00036 0.00058 -0.00059 0.00803 ITU= 0 0 1 1 0 Eigenvalues --- 0.00017 0.00026 0.00086 0.00135 0.00275 Eigenvalues --- 0.10853 0.15093 0.25178 0.53233 0.54584 Eigenvalues --- 0.557701000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.64705281D-09. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.41372 -0.24962 -0.16410 0.00000 Iteration 1 RMS(Cart)= 0.00112395 RMS(Int)= 0.00001191 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00001186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001186 Iteration 1 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.56046 -0.00064 0.00000 0.00000 -0.00000 8.56046 R2 1.81977 -0.00000 0.00000 -0.00000 0.00000 1.81977 R3 1.82270 -0.00029 0.00003 0.00001 0.00007 1.82278 R4 1.82012 -0.00000 -0.00000 -0.00000 -0.00000 1.82012 R5 1.82012 -0.00000 -0.00000 -0.00000 -0.00000 1.82012 R6 6.76611 -0.00032 0.00048 -0.00004 0.00047 6.76658 A1 1.83052 0.00000 -0.00002 0.00001 -0.00001 1.83051 A2 1.83723 -0.00000 0.00005 -0.00003 -0.00000 1.83722 A3 2.12043 0.00000 0.00076 -0.00009 0.00066 2.12109 A4 2.12035 -0.00000 0.00053 0.00024 0.00075 2.12111 A5 2.94272 -0.00009 -0.00201 0.00010 -0.00190 2.94082 A6 3.14165 0.00000 0.00040 -0.00032 0.00009 3.14174 D1 1.91784 -0.00001 -0.00130 0.00018 -0.00114 1.91671 D2 -1.91641 0.00001 0.00133 0.00033 0.00166 -1.91475 D3 2.50165 -0.00001 0.00201 0.00010 0.00211 2.50377 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002393 0.001800 NO RMS Displacement 0.001122 0.001200 YES Predicted change in Energy=-3.217010D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.133431 -0.221898 -0.999265 2 8 0 0.140063 0.224756 3.500357 3 1 0 0.964775 0.099916 3.981969 4 1 0 -0.331793 0.914025 3.979884 5 1 0 -0.646259 -1.036853 -0.985350 6 1 0 0.004603 -0.000208 -0.070719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.530000 0.000000 3 H 5.111000 0.963164 0.000000 4 H 5.110928 0.963164 1.530969 0.000000 5 H 0.962983 4.725624 5.344337 5.344002 0.000000 6 H 0.964571 3.580718 4.166082 4.166097 1.528007 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.7847268 2.6873042 2.6851162 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.9307149872 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= 78 RedAO= T EigKep= 2.62D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000098 -0.000245 -0.000590 Rot= 1.000000 0.000061 -0.000034 0.000005 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921310256 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0032 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 0.000060893 0.000099333 0.000968340 2 8 -0.000057398 -0.000093836 -0.000951641 3 1 0.000000917 -0.000000841 -0.000000680 4 1 -0.000001426 0.000000173 -0.000000593 5 1 0.000000070 -0.000000220 0.000000505 6 1 -0.000003056 -0.000004609 -0.000015932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968340 RMS 0.000322255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650682 RMS 0.000204869 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.07D-09 DEPred=-3.22D-09 R= 9.56D-01 Trust test= 9.56D-01 RLast= 3.66D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08332 R2 -0.01515 0.55488 R3 0.11935 -0.00459 0.26272 R4 -0.00225 -0.00286 -0.00155 0.53802 R5 -0.00288 -0.00525 -0.00108 -0.00758 0.53902 R6 -0.05390 0.00087 -0.10231 -0.00087 -0.00109 A1 0.01507 0.02253 0.02194 0.00313 0.00342 A2 -0.00367 -0.00130 -0.00716 0.02598 0.02729 A3 0.00243 -0.00253 0.00685 -0.00377 -0.00250 A4 0.00113 -0.00158 0.00391 -0.00344 -0.00180 A5 -0.01556 0.00025 -0.03012 0.00001 -0.00017 A6 -0.00013 -0.00008 -0.00037 -0.00019 -0.00016 D1 -0.00104 0.00056 -0.00145 -0.00081 -0.00059 D2 0.00102 -0.00060 0.00144 0.00086 0.00068 D3 -0.00255 0.00208 -0.00583 0.00167 0.00084 R6 A1 A2 A3 A4 R6 0.07243 A1 -0.00679 0.15629 A2 0.00506 -0.00044 0.07861 A3 -0.00411 0.00020 -0.02273 0.03098 A4 -0.00203 -0.00047 -0.02340 0.02417 0.02253 A5 0.02114 -0.00302 0.00615 -0.00352 -0.00268 A6 0.00024 -0.00017 0.00008 -0.00039 0.00075 D1 0.00099 -0.00134 -0.01710 0.00727 0.00713 D2 -0.00097 0.00130 0.01718 -0.00701 -0.00734 D3 0.00356 -0.00136 -0.00299 -0.01120 -0.00796 A5 A6 D1 D2 D3 A5 0.00789 A6 0.00018 0.00166 D1 -0.00125 -0.00038 0.00553 D2 0.00125 0.00017 -0.00532 0.00553 D3 0.00139 -0.00037 0.00080 -0.00082 0.00792 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00017 0.00024 0.00085 0.00136 0.00273 Eigenvalues --- 0.10523 0.15157 0.28640 0.53248 0.54584 Eigenvalues --- 0.557681000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.11359022D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.78369 0.27671 -0.06040 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044190 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.56046 -0.00065 0.00000 0.00000 0.00000 8.56046 R2 1.81977 0.00000 -0.00000 -0.00000 -0.00000 1.81977 R3 1.82278 -0.00032 -0.00001 -0.00002 -0.00003 1.82275 R4 1.82012 0.00000 0.00000 -0.00000 0.00000 1.82012 R5 1.82012 0.00000 0.00000 -0.00000 0.00000 1.82012 R6 6.76658 -0.00031 -0.00022 0.00002 -0.00020 6.76638 A1 1.83051 -0.00000 0.00001 -0.00000 0.00001 1.83052 A2 1.83722 -0.00000 0.00001 0.00001 0.00001 1.83724 A3 2.12109 -0.00000 -0.00023 -0.00003 -0.00025 2.12083 A4 2.12111 -0.00000 -0.00022 0.00002 -0.00020 2.12090 A5 2.94082 -0.00009 0.00079 -0.00000 0.00079 2.94161 A6 3.14174 -0.00000 -0.00002 -0.00006 -0.00008 3.14166 D1 1.91671 -0.00001 0.00043 0.00002 0.00045 1.91715 D2 -1.91475 0.00001 -0.00050 0.00002 -0.00048 -1.91523 D3 2.50377 -0.00000 -0.00067 -0.00001 -0.00069 2.50308 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000998 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-5.707483D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.53 -DE/DX = -0.0007 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9646 -DE/DX = -0.0003 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.5807 -DE/DX = -0.0003 ! ! A1 A(5,1,6) 104.8804 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2652 -DE/DX = 0.0 ! ! A3 A(3,2,6) 121.5293 -DE/DX = 0.0 ! ! A4 A(4,2,6) 121.5305 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 168.4965 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0084 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 109.8191 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -109.7071 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 143.4553 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01192791 RMS(Int)= 0.00837635 Iteration 2 RMS(Cart)= 0.00003747 RMS(Int)= 0.00837634 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00837634 Iteration 1 RMS(Cart)= 0.00389779 RMS(Int)= 0.00274352 Iteration 2 RMS(Cart)= 0.00127577 RMS(Int)= 0.00303069 Iteration 3 RMS(Cart)= 0.00041782 RMS(Int)= 0.00323252 Iteration 4 RMS(Cart)= 0.00013687 RMS(Int)= 0.00330767 Iteration 5 RMS(Cart)= 0.00004484 RMS(Int)= 0.00333316 Iteration 6 RMS(Cart)= 0.00001469 RMS(Int)= 0.00334161 Iteration 7 RMS(Cart)= 0.00000481 RMS(Int)= 0.00334438 Iteration 8 RMS(Cart)= 0.00000158 RMS(Int)= 0.00334529 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.00334559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.134992 -0.224493 -1.015298 2 8 0 0.141647 0.227413 3.513813 3 1 0 0.967010 0.103340 3.994507 4 1 0 -0.329664 0.917560 3.992613 5 1 0 -0.647868 -1.039501 -1.007580 6 1 0 0.001825 -0.004581 -0.071179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.560000 0.000000 3 H 5.140042 0.963164 0.000000 4 H 5.140171 0.963164 1.531118 0.000000 5 H 0.962984 4.761449 5.379107 5.378965 0.000000 6 H 0.979000 3.595211 4.180076 4.180267 1.539482 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.0115458 2.6528303 2.6506612 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.7911862657 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= 78 RedAO= T EigKep= 2.68D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000487 -0.000838 -0.001703 Rot= 1.000000 0.000173 -0.000099 0.000011 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921064504 A.U. after 8 cycles NFock= 8 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 0.002275866 0.003652781 0.013727773 2 8 -0.000063736 -0.000104121 -0.000966412 3 1 -0.000013475 0.000016247 0.000012256 4 1 0.000020142 -0.000005365 0.000012210 5 1 -0.000072237 -0.000113919 0.000425686 6 1 -0.002146559 -0.003445623 -0.013211513 ------------------------------------------------------------------- Cartesian Forces: Max 0.013727773 RMS 0.004709020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009694276 RMS 0.003048369 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 0.08332 R2 -0.01515 0.55488 R3 0.11935 -0.00459 0.26272 R4 -0.00225 -0.00286 -0.00155 0.53802 R5 -0.00288 -0.00525 -0.00108 -0.00758 0.53902 R6 -0.05390 0.00087 -0.10231 -0.00087 -0.00109 A1 0.01507 0.02253 0.02194 0.00313 0.00342 A2 -0.00367 -0.00130 -0.00716 0.02598 0.02729 A3 0.00243 -0.00253 0.00685 -0.00377 -0.00250 A4 0.00113 -0.00158 0.00391 -0.00344 -0.00180 A5 -0.01556 0.00025 -0.03012 0.00001 -0.00017 A6 -0.00013 -0.00008 -0.00037 -0.00019 -0.00016 D1 -0.00104 0.00056 -0.00145 -0.00081 -0.00059 D2 0.00102 -0.00060 0.00144 0.00086 0.00068 D3 -0.00255 0.00208 -0.00583 0.00167 0.00084 R6 A1 A2 A3 A4 R6 0.07243 A1 -0.00679 0.15629 A2 0.00506 -0.00044 0.07861 A3 -0.00411 0.00020 -0.02273 0.03098 A4 -0.00203 -0.00047 -0.02340 0.02417 0.02253 A5 0.02114 -0.00302 0.00615 -0.00352 -0.00268 A6 0.00024 -0.00017 0.00008 -0.00039 0.00075 D1 0.00099 -0.00134 -0.01710 0.00727 0.00713 D2 -0.00097 0.00130 0.01718 -0.00701 -0.00734 D3 0.00356 -0.00136 -0.00299 -0.01120 -0.00796 A5 A6 D1 D2 D3 A5 0.00789 A6 0.00018 0.00166 D1 -0.00125 -0.00038 0.00553 D2 0.00125 0.00017 -0.00532 0.00553 D3 0.00139 -0.00037 0.00080 -0.00082 0.00792 ITU= 0 Eigenvalues --- 0.00017 0.00024 0.00085 0.00136 0.00273 Eigenvalues --- 0.10524 0.15157 0.28612 0.53248 0.54584 Eigenvalues --- 0.557681000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.60262676D-04 EMin= 1.70325641D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02320724 RMS(Int)= 0.00044938 Iteration 2 RMS(Cart)= 0.00041322 RMS(Int)= 0.00017128 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017128 Iteration 1 RMS(Cart)= 0.00008083 RMS(Int)= 0.00005531 Iteration 2 RMS(Cart)= 0.00002628 RMS(Int)= 0.00006108 Iteration 3 RMS(Cart)= 0.00000855 RMS(Int)= 0.00006510 Iteration 4 RMS(Cart)= 0.00000278 RMS(Int)= 0.00006659 Iteration 5 RMS(Cart)= 0.00000090 RMS(Int)= 0.00006709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.61715 -0.00511 0.00000 0.00000 -0.00000 8.61715 R2 1.81978 0.00014 0.00000 0.00003 0.00003 1.81981 R3 1.85004 -0.00969 0.00000 -0.02605 -0.02550 1.82454 R4 1.82012 -0.00001 0.00000 0.00012 0.00012 1.82024 R5 1.82012 -0.00001 0.00000 0.00015 0.00015 1.82027 R6 6.79396 0.00416 0.00000 0.03750 0.03806 6.83202 A1 1.83052 -0.00077 0.00000 -0.00056 -0.00056 1.82996 A2 1.83748 0.00005 0.00000 -0.00287 -0.00285 1.83463 A3 2.12078 -0.00000 0.00000 0.00283 0.00282 2.12360 A4 2.12105 0.00006 0.00000 -0.00246 -0.00244 2.11861 A5 2.94925 0.00112 0.00000 -0.04204 -0.04187 2.90739 A6 3.14166 -0.00000 0.00000 -0.00543 -0.00542 3.13624 D1 1.91758 0.00015 0.00000 -0.00546 -0.00540 1.91218 D2 -1.91566 -0.00015 0.00000 -0.00067 -0.00072 -1.91638 D3 2.50352 0.00015 0.00000 -0.00224 -0.00218 2.50134 Item Value Threshold Converged? Maximum Force 0.007231 0.000450 NO RMS Force 0.002679 0.000300 NO Maximum Displacement 0.058653 0.001800 NO RMS Displacement 0.023087 0.001200 NO Predicted change in Energy=-1.804656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.137803 -0.229370 -1.017871 2 8 0 0.140622 0.224590 3.510925 3 1 0 0.963434 0.098690 3.995627 4 1 0 -0.330645 0.914109 3.990830 5 1 0 -0.648916 -1.044492 -0.976542 6 1 0 0.011266 0.016210 -0.096094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.559999 0.000000 3 H 5.143492 0.963227 0.000000 4 H 5.141188 0.963243 1.529565 0.000000 5 H 0.963000 4.729831 5.350608 5.349038 0.000000 6 H 0.965507 3.615349 4.201858 4.198342 1.528437 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.5514275 2.6537696 2.6518600 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.8522778932 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= 78 RedAO= T EigKep= 2.64D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.003296 -0.005988 -0.003610 Rot= 1.000000 0.000176 -0.000149 -0.000025 Ang= 0.03 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921254512 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0032 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 0.000225677 0.000391706 0.001869624 2 8 0.000041055 0.000101847 -0.000654561 3 1 0.000068014 -0.000160599 -0.000130737 4 1 -0.000163399 -0.000021839 -0.000132417 5 1 -0.000006454 -0.000015533 0.000001333 6 1 -0.000164893 -0.000295582 -0.000953242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001869624 RMS 0.000540375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000994756 RMS 0.000362869 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= -1.90D-04 DEPred=-1.80D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 4.7036D-01 1.8824D-01 Trust test= 1.05D+00 RLast= 6.27D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07995 R2 -0.01495 0.55487 R3 0.11149 -0.00417 0.24458 R4 -0.00209 -0.00287 -0.00123 0.53802 R5 -0.00291 -0.00525 -0.00114 -0.00758 0.53902 R6 -0.04989 0.00066 -0.09311 -0.00102 -0.00107 A1 0.01512 0.02254 0.02189 0.00316 0.00342 A2 -0.00136 -0.00136 -0.00235 0.02600 0.02729 A3 -0.00027 -0.00245 0.00121 -0.00378 -0.00251 A4 -0.00090 -0.00153 -0.00032 -0.00345 -0.00180 A5 -0.01337 0.00016 -0.02534 -0.00003 -0.00016 A6 0.00004 -0.00008 -0.00000 -0.00019 -0.00016 D1 -0.00173 0.00057 -0.00286 -0.00082 -0.00059 D2 0.00173 -0.00062 0.00288 0.00087 0.00068 D3 -0.00150 0.00204 -0.00361 0.00167 0.00084 R6 A1 A2 A3 A4 R6 0.06777 A1 -0.00672 0.15642 A2 0.00277 -0.00001 0.07874 A3 -0.00141 -0.00029 -0.02281 0.03099 A4 -0.00001 -0.00084 -0.02350 0.02422 0.02260 A5 0.01878 -0.00280 0.00557 -0.00281 -0.00217 A6 0.00007 -0.00014 0.00009 -0.00039 0.00074 D1 0.00166 -0.00149 -0.01722 0.00738 0.00723 D2 -0.00165 0.00145 0.01729 -0.00712 -0.00744 D3 0.00248 -0.00120 -0.00305 -0.01110 -0.00790 A5 A6 D1 D2 D3 A5 0.00697 A6 0.00014 0.00166 D1 -0.00113 -0.00039 0.00559 D2 0.00112 0.00018 -0.00539 0.00559 D3 0.00106 -0.00037 0.00078 -0.00081 0.00785 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00025 0.00085 0.00138 0.00273 Eigenvalues --- 0.10635 0.15104 0.26527 0.53247 0.54584 Eigenvalues --- 0.557671000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.39732716D-06 EMin= 1.70320078D-04 Quartic linear search produced a step of 0.06634. Iteration 1 RMS(Cart)= 0.02494965 RMS(Int)= 0.00058236 Iteration 2 RMS(Cart)= 0.00043317 RMS(Int)= 0.00026932 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00026932 Iteration 1 RMS(Cart)= 0.00012422 RMS(Int)= 0.00008812 Iteration 2 RMS(Cart)= 0.00004077 RMS(Int)= 0.00009735 Iteration 3 RMS(Cart)= 0.00001338 RMS(Int)= 0.00010385 Iteration 4 RMS(Cart)= 0.00000439 RMS(Int)= 0.00010627 Iteration 5 RMS(Cart)= 0.00000144 RMS(Int)= 0.00010710 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.00010737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.61715 -0.00094 -0.00000 0.00000 0.00000 8.61715 R2 1.81981 0.00002 0.00000 -0.00004 -0.00004 1.81977 R3 1.82454 -0.00099 -0.00169 -0.00131 -0.00212 1.82242 R4 1.82024 0.00001 0.00001 -0.00011 -0.00010 1.82013 R5 1.82027 -0.00000 0.00001 -0.00014 -0.00013 1.82014 R6 6.83202 0.00002 0.00252 -0.01612 -0.01271 6.81931 A1 1.82996 -0.00000 -0.00004 0.00086 0.00082 1.83078 A2 1.83463 0.00026 -0.00019 0.00228 0.00205 1.83668 A3 2.12360 -0.00012 0.00019 -0.00583 -0.00566 2.11795 A4 2.11861 -0.00009 -0.00016 -0.00267 -0.00286 2.11575 A5 2.90739 0.00007 -0.00278 0.05171 0.04918 2.95657 A6 3.13624 0.00001 -0.00036 0.00582 0.00546 3.14170 D1 1.91218 -0.00006 -0.00036 0.01230 0.01190 1.92408 D2 -1.91638 0.00006 -0.00005 -0.01006 -0.01007 -1.92645 D3 2.50134 0.00003 -0.00014 -0.01033 -0.01051 2.49083 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.063248 0.001800 NO RMS Displacement 0.025075 0.001200 NO Predicted change in Energy=-2.726608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.134073 -0.221823 -1.011150 2 8 0 0.140012 0.224198 3.518700 3 1 0 0.967993 0.105263 3.996198 4 1 0 -0.327736 0.920137 3.992608 5 1 0 -0.645676 -1.037661 -1.010012 6 1 0 -0.002563 -0.010375 -0.079469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.560000 0.000000 3 H 5.137613 0.963173 0.000000 4 H 5.136066 0.963177 1.530669 0.000000 5 H 0.962980 4.766426 5.382596 5.381474 0.000000 6 H 0.964383 3.608624 4.191230 4.189678 1.528012 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.7400024 2.6524398 2.6503267 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.8543421797 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= 78 RedAO= T EigKep= 2.62D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.003703 0.007907 0.009595 Rot= 1.000000 -0.000626 0.000323 -0.000095 Ang= -0.08 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921256438 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0032 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 0.000028516 0.000048568 0.000799582 2 8 -0.000040034 -0.000059066 -0.000877302 3 1 0.000015607 -0.000031629 -0.000022699 4 1 -0.000033725 -0.000002633 -0.000022770 5 1 0.000000396 0.000000339 -0.000000972 6 1 0.000029239 0.000044421 0.000124162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877302 RMS 0.000282737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583140 RMS 0.000186252 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.93D-06 DEPred=-2.73D-06 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 5.49D-02 DXNew= 4.7036D-01 1.6466D-01 Trust test= 7.06D-01 RLast= 5.49D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08655 R2 -0.01523 0.55488 R3 0.12560 -0.00476 0.27468 R4 -0.00193 -0.00287 -0.00086 0.53801 R5 -0.00287 -0.00525 -0.00105 -0.00758 0.53902 R6 -0.05617 0.00092 -0.10650 -0.00120 -0.00111 A1 0.01594 0.02251 0.02370 0.00315 0.00343 A2 -0.00043 -0.00143 0.00002 0.02578 0.02733 A3 -0.00216 -0.00235 -0.00311 -0.00364 -0.00254 A4 -0.00258 -0.00144 -0.00413 -0.00334 -0.00183 A5 -0.01599 0.00027 -0.03086 -0.00013 -0.00017 A6 0.00008 -0.00008 0.00010 -0.00020 -0.00016 D1 -0.00288 0.00063 -0.00544 -0.00075 -0.00061 D2 0.00286 -0.00068 0.00542 0.00081 0.00070 D3 -0.00127 0.00203 -0.00304 0.00163 0.00085 R6 A1 A2 A3 A4 R6 0.07371 A1 -0.00755 0.15643 A2 0.00152 -0.00048 0.07489 A3 0.00067 -0.00008 -0.01999 0.02912 A4 0.00182 -0.00069 -0.02122 0.02273 0.02142 A5 0.02122 -0.00322 0.00461 -0.00162 -0.00115 A6 0.00001 -0.00017 -0.00010 -0.00025 0.00086 D1 0.00288 -0.00141 -0.01588 0.00654 0.00656 D2 -0.00286 0.00138 0.01599 -0.00630 -0.00679 D3 0.00220 -0.00127 -0.00372 -0.01062 -0.00751 A5 A6 D1 D2 D3 A5 0.00790 A6 0.00009 0.00165 D1 -0.00046 -0.00033 0.00522 D2 0.00046 0.00012 -0.00503 0.00524 D3 0.00087 -0.00041 0.00101 -0.00103 0.00773 ITU= 1 1 0 Eigenvalues --- 0.00017 0.00026 0.00085 0.00148 0.00271 Eigenvalues --- 0.09869 0.15136 0.29643 0.53237 0.54583 Eigenvalues --- 0.557701000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.64140453D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.32315 0.67685 Iteration 1 RMS(Cart)= 0.01469984 RMS(Int)= 0.00022124 Iteration 2 RMS(Cart)= 0.00017105 RMS(Int)= 0.00011742 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011742 Iteration 1 RMS(Cart)= 0.00004926 RMS(Int)= 0.00003429 Iteration 2 RMS(Cart)= 0.00001609 RMS(Int)= 0.00003787 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00004038 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00004132 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00004163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.61715 -0.00058 -0.00000 0.00000 0.00000 8.61715 R2 1.81977 -0.00000 0.00003 -0.00001 0.00002 1.81979 R3 1.82242 -0.00021 0.00144 -0.00112 -0.00003 1.82239 R4 1.82013 0.00001 0.00007 -0.00009 -0.00002 1.82011 R5 1.82014 0.00000 0.00009 -0.00011 -0.00003 1.82011 R6 6.81931 -0.00035 0.00860 -0.00091 0.00734 6.82665 A1 1.83078 0.00000 -0.00056 0.00030 -0.00025 1.83052 A2 1.83668 0.00004 -0.00139 0.00197 0.00047 1.83715 A3 2.11795 -0.00002 0.00383 0.00355 0.00727 2.12522 A4 2.11575 -0.00002 0.00193 0.00662 0.00845 2.12421 A5 2.95657 -0.00011 -0.03329 0.00761 -0.02577 2.93080 A6 3.14170 0.00000 -0.00369 0.00403 0.00033 3.14203 D1 1.92408 -0.00002 -0.00805 -0.00706 -0.01517 1.90891 D2 -1.92645 0.00002 0.00681 0.01113 0.01800 -1.90845 D3 2.49083 -0.00000 0.00711 0.01699 0.02411 2.51494 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.032978 0.001800 NO RMS Displacement 0.014743 0.001200 NO Predicted change in Energy=-2.843311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.136519 -0.226302 -1.015966 2 8 0 0.143127 0.229362 3.512585 3 1 0 0.964994 0.100358 3.997944 4 1 0 -0.331356 0.914719 3.995110 5 1 0 -0.648788 -1.041398 -0.992561 6 1 0 0.006501 0.003000 -0.090237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.560000 0.000000 3 H 5.143864 0.963161 0.000000 4 H 5.143031 0.963161 1.530920 0.000000 5 H 0.962989 4.747451 5.367778 5.366937 0.000000 6 H 0.964370 3.612510 4.200168 4.199457 1.527861 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.8741760 2.6526101 2.6504684 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.8546064050 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= 78 RedAO= T EigKep= 2.64D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001638 -0.003245 -0.007224 Rot= 1.000000 0.000726 -0.000408 0.000054 Ang= 0.10 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921256815 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0032 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 0.000034695 0.000057088 0.000793105 2 8 -0.000054190 -0.000088099 -0.000914775 3 1 0.000002737 -0.000003814 -0.000002050 4 1 -0.000004877 0.000000503 -0.000001337 5 1 0.000001498 0.000002073 -0.000004247 6 1 0.000020137 0.000032249 0.000129304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914775 RMS 0.000288601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578367 RMS 0.000183732 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.77D-07 DEPred=-2.84D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 4.45D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08735 R2 -0.01532 0.55489 R3 0.12724 -0.00494 0.27799 R4 -0.00216 -0.00286 -0.00135 0.53801 R5 -0.00290 -0.00525 -0.00112 -0.00758 0.53902 R6 -0.05691 0.00099 -0.10799 -0.00100 -0.00107 A1 0.01609 0.02249 0.02408 0.00309 0.00343 A2 -0.00321 -0.00128 -0.00568 0.02580 0.02738 A3 -0.00057 -0.00239 0.00016 -0.00356 -0.00256 A4 -0.00121 -0.00148 -0.00130 -0.00328 -0.00184 A5 -0.01586 0.00028 -0.03045 -0.00008 -0.00016 A6 -0.00002 -0.00008 -0.00010 -0.00020 -0.00016 D1 -0.00194 0.00060 -0.00350 -0.00073 -0.00062 D2 0.00193 -0.00064 0.00349 0.00078 0.00071 D3 -0.00151 0.00203 -0.00354 0.00161 0.00085 R6 A1 A2 A3 A4 R6 0.07440 A1 -0.00773 0.15637 A2 0.00387 -0.00128 0.07470 A3 -0.00071 0.00042 -0.01875 0.02784 A4 0.00061 -0.00028 -0.02028 0.02171 0.02061 A5 0.02107 -0.00333 0.00496 -0.00194 -0.00142 A6 0.00009 -0.00020 -0.00015 -0.00019 0.00091 D1 0.00206 -0.00115 -0.01542 0.00594 0.00609 D2 -0.00204 0.00112 0.01555 -0.00571 -0.00633 D3 0.00241 -0.00137 -0.00409 -0.01032 -0.00727 A5 A6 D1 D2 D3 A5 0.00751 A6 0.00010 0.00165 D1 -0.00065 -0.00030 0.00495 D2 0.00066 0.00009 -0.00476 0.00498 D3 0.00092 -0.00042 0.00115 -0.00117 0.00767 ITU= 0 1 1 0 Eigenvalues --- 0.00017 0.00023 0.00085 0.00129 0.00269 Eigenvalues --- 0.09598 0.15126 0.30098 0.53239 0.54583 Eigenvalues --- 0.557701000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.33052681D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04809 0.03228 -0.08037 Iteration 1 RMS(Cart)= 0.00139694 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.61715 -0.00058 0.00000 0.00000 -0.00000 8.61715 R2 1.81979 -0.00000 -0.00000 -0.00000 -0.00000 1.81978 R3 1.82239 -0.00021 -0.00017 0.00040 0.00024 1.82264 R4 1.82011 0.00000 -0.00001 0.00001 -0.00000 1.82011 R5 1.82011 0.00000 -0.00001 0.00001 -0.00000 1.82011 R6 6.82665 -0.00035 -0.00067 -0.00040 -0.00106 6.82560 A1 1.83052 0.00001 0.00005 -0.00003 0.00002 1.83055 A2 1.83715 0.00000 0.00019 -0.00013 0.00006 1.83721 A3 2.12522 -0.00000 -0.00010 -0.00026 -0.00036 2.12486 A4 2.12421 -0.00000 0.00018 0.00045 0.00062 2.12483 A5 2.93080 -0.00010 0.00271 0.00001 0.00272 2.93352 A6 3.14203 0.00000 0.00045 -0.00080 -0.00034 3.14169 D1 1.90891 -0.00001 0.00023 0.00040 0.00063 1.90954 D2 -1.90845 0.00001 0.00006 0.00048 0.00053 -1.90792 D3 2.51494 -0.00001 0.00032 -0.00004 0.00028 2.51522 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003573 0.001800 NO RMS Displacement 0.001398 0.001200 NO Predicted change in Energy=-2.515612D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.136071 -0.226107 -1.015721 2 8 0 0.143122 0.229672 3.512845 3 1 0 0.965229 0.100669 3.997797 4 1 0 -0.331261 0.914878 3.995684 5 1 0 -0.648772 -1.040987 -0.994452 6 1 0 0.005712 0.001613 -0.089278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.560000 0.000000 3 H 5.143443 0.963161 0.000000 4 H 5.143357 0.963161 1.530957 0.000000 5 H 0.962987 4.749463 5.369443 5.369141 0.000000 6 H 0.964497 3.611951 4.199365 4.199348 1.527973 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.9914180 2.6525089 2.6503500 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.8537797279 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= 78 RedAO= T EigKep= 2.64D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000508 0.000277 0.000334 Rot= 1.000000 0.000011 0.000042 0.000054 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921256843 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0032 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 0.000055078 0.000090072 0.000910543 2 8 -0.000056830 -0.000092886 -0.000919336 3 1 -0.000000165 0.000000653 0.000000269 4 1 0.000000340 -0.000000075 0.000000465 5 1 0.000000283 0.000000077 -0.000000557 6 1 0.000001294 0.000002159 0.000008616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919336 RMS 0.000307079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619647 RMS 0.000195014 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.81D-08 DEPred=-2.52D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.16D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08219 R2 -0.01509 0.55489 R3 0.11721 -0.00451 0.25856 R4 -0.00216 -0.00286 -0.00130 0.53802 R5 -0.00300 -0.00525 -0.00130 -0.00757 0.53902 R6 -0.05195 0.00077 -0.09835 -0.00102 -0.00098 A1 0.01534 0.02252 0.02266 0.00309 0.00343 A2 -0.00179 -0.00132 -0.00254 0.02594 0.02749 A3 0.00025 -0.00243 0.00169 -0.00351 -0.00254 A4 -0.00080 -0.00150 -0.00058 -0.00326 -0.00185 A5 -0.01491 0.00024 -0.02859 -0.00010 -0.00014 A6 0.00008 -0.00008 0.00011 -0.00020 -0.00015 D1 -0.00214 0.00061 -0.00401 -0.00076 -0.00065 D2 0.00211 -0.00065 0.00397 0.00081 0.00074 D3 -0.00212 0.00206 -0.00478 0.00155 0.00082 R6 A1 A2 A3 A4 R6 0.06964 A1 -0.00706 0.15621 A2 0.00217 -0.00118 0.07562 A3 -0.00137 0.00073 -0.01816 0.02694 A4 0.00033 -0.00008 -0.01994 0.02108 0.02016 A5 0.02011 -0.00326 0.00445 -0.00187 -0.00134 A6 -0.00002 -0.00019 -0.00013 -0.00016 0.00093 D1 0.00235 -0.00112 -0.01556 0.00566 0.00591 D2 -0.00231 0.00109 0.01569 -0.00543 -0.00615 D3 0.00299 -0.00153 -0.00454 -0.01000 -0.00703 A5 A6 D1 D2 D3 A5 0.00726 A6 0.00006 0.00165 D1 -0.00052 -0.00030 0.00495 D2 0.00053 0.00009 -0.00477 0.00498 D3 0.00097 -0.00044 0.00132 -0.00134 0.00759 ITU= 0 0 1 1 0 Eigenvalues --- 0.00017 0.00023 0.00084 0.00121 0.00267 Eigenvalues --- 0.09563 0.15099 0.27862 0.53241 0.54583 Eigenvalues --- 0.557681000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.13837890D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.10465 -0.13924 0.03101 0.00358 Iteration 1 RMS(Cart)= 0.00055066 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000265 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.61715 -0.00062 -0.00000 0.00000 0.00000 8.61715 R2 1.81978 -0.00000 -0.00000 -0.00000 -0.00000 1.81978 R3 1.82264 -0.00029 0.00003 -0.00002 0.00001 1.82265 R4 1.82011 -0.00000 0.00000 -0.00000 0.00000 1.82011 R5 1.82011 0.00000 0.00000 -0.00000 0.00000 1.82011 R6 6.82560 -0.00031 -0.00032 0.00002 -0.00031 6.82529 A1 1.83055 0.00000 0.00001 0.00000 0.00001 1.83056 A2 1.83721 -0.00000 -0.00002 0.00001 -0.00000 1.83721 A3 2.12486 0.00000 -0.00027 -0.00003 -0.00029 2.12456 A4 2.12483 -0.00000 -0.00022 0.00002 -0.00020 2.12464 A5 2.93352 -0.00009 0.00100 -0.00001 0.00099 2.93451 A6 3.14169 0.00000 -0.00007 0.00004 -0.00002 3.14166 D1 1.90954 -0.00000 0.00055 0.00004 0.00059 1.91013 D2 -1.90792 0.00000 -0.00053 0.00004 -0.00050 -1.90841 D3 2.51522 -0.00001 -0.00077 -0.00002 -0.00078 2.51444 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001282 0.001800 YES RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-1.237661D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.56 -DE/DX = -0.0006 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9645 -DE/DX = -0.0003 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.612 -DE/DX = -0.0003 ! ! A1 A(5,1,6) 104.8826 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2645 -DE/DX = 0.0 ! ! A3 A(3,2,6) 121.7453 -DE/DX = 0.0 ! ! A4 A(4,2,6) 121.7439 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 168.0784 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0053 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 109.4088 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -109.3155 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 144.1114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01199041 RMS(Int)= 0.00837075 Iteration 2 RMS(Cart)= 0.00003885 RMS(Int)= 0.00837073 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00837073 Iteration 1 RMS(Cart)= 0.00391242 RMS(Int)= 0.00273790 Iteration 2 RMS(Cart)= 0.00127884 RMS(Int)= 0.00302429 Iteration 3 RMS(Cart)= 0.00041827 RMS(Int)= 0.00322530 Iteration 4 RMS(Cart)= 0.00013684 RMS(Int)= 0.00330003 Iteration 5 RMS(Cart)= 0.00004477 RMS(Int)= 0.00332535 Iteration 6 RMS(Cart)= 0.00001465 RMS(Int)= 0.00333373 Iteration 7 RMS(Cart)= 0.00000479 RMS(Int)= 0.00333647 Iteration 8 RMS(Cart)= 0.00000157 RMS(Int)= 0.00333738 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.00333767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.137591 -0.228644 -1.031699 2 8 0 0.144703 0.232334 3.526360 3 1 0 0.967502 0.104165 4.010359 4 1 0 -0.329110 0.918449 4.008468 5 1 0 -0.650397 -1.043605 -1.017040 6 1 0 0.002852 -0.002962 -0.089573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.590000 0.000000 3 H 5.172460 0.963162 0.000000 4 H 5.172599 0.963162 1.531100 0.000000 5 H 0.962988 4.785676 5.404601 5.404499 0.000000 6 H 0.978907 3.626356 4.213249 4.213447 1.539437 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.2328638 2.6186824 2.6165407 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.7152152948 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= 78 RedAO= T EigKep= 2.70D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000430 -0.000754 -0.001628 Rot= 1.000000 0.000165 -0.000093 0.000011 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921014134 A.U. after 8 cycles NFock= 8 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 0.002317684 0.003719136 0.013629021 2 8 -0.000062782 -0.000102551 -0.000933298 3 1 -0.000013977 0.000016927 0.000012738 4 1 0.000020944 -0.000005499 0.000012696 5 1 -0.000070332 -0.000110894 0.000425615 6 1 -0.002191537 -0.003517119 -0.013146771 ------------------------------------------------------------------- Cartesian Forces: Max 0.013629021 RMS 0.004690709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009670737 RMS 0.003038531 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 0.08219 R2 -0.01509 0.55489 R3 0.11721 -0.00451 0.25856 R4 -0.00216 -0.00286 -0.00130 0.53802 R5 -0.00300 -0.00525 -0.00130 -0.00757 0.53902 R6 -0.05195 0.00077 -0.09835 -0.00102 -0.00098 A1 0.01534 0.02252 0.02266 0.00309 0.00343 A2 -0.00179 -0.00132 -0.00254 0.02594 0.02749 A3 0.00025 -0.00243 0.00169 -0.00351 -0.00254 A4 -0.00080 -0.00150 -0.00058 -0.00326 -0.00185 A5 -0.01491 0.00024 -0.02859 -0.00010 -0.00014 A6 0.00008 -0.00008 0.00011 -0.00020 -0.00015 D1 -0.00214 0.00061 -0.00401 -0.00076 -0.00065 D2 0.00211 -0.00065 0.00397 0.00081 0.00074 D3 -0.00212 0.00206 -0.00478 0.00155 0.00082 R6 A1 A2 A3 A4 R6 0.06964 A1 -0.00706 0.15621 A2 0.00217 -0.00118 0.07562 A3 -0.00137 0.00073 -0.01816 0.02694 A4 0.00033 -0.00008 -0.01994 0.02108 0.02016 A5 0.02011 -0.00326 0.00445 -0.00187 -0.00134 A6 -0.00002 -0.00019 -0.00013 -0.00016 0.00093 D1 0.00235 -0.00112 -0.01556 0.00566 0.00591 D2 -0.00231 0.00109 0.01569 -0.00543 -0.00615 D3 0.00299 -0.00153 -0.00454 -0.01000 -0.00703 A5 A6 D1 D2 D3 A5 0.00726 A6 0.00006 0.00165 D1 -0.00052 -0.00030 0.00495 D2 0.00053 0.00009 -0.00477 0.00498 D3 0.00097 -0.00044 0.00132 -0.00134 0.00759 ITU= 0 Eigenvalues --- 0.00017 0.00023 0.00084 0.00121 0.00267 Eigenvalues --- 0.09563 0.15099 0.27831 0.53241 0.54583 Eigenvalues --- 0.557681000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.64804482D-04 EMin= 1.70156281D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01704466 RMS(Int)= 0.00022638 Iteration 2 RMS(Cart)= 0.00022086 RMS(Int)= 0.00006894 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006894 Iteration 1 RMS(Cart)= 0.00003277 RMS(Int)= 0.00002253 Iteration 2 RMS(Cart)= 0.00001067 RMS(Int)= 0.00002488 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00002652 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00002713 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00002733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.67384 -0.00507 0.00000 0.00000 0.00000 8.67384 R2 1.81978 0.00014 0.00000 0.00001 0.00001 1.81979 R3 1.84987 -0.00967 0.00000 -0.02647 -0.02625 1.82362 R4 1.82011 -0.00001 0.00000 0.00001 0.00001 1.82012 R5 1.82011 -0.00001 0.00000 0.00001 0.00001 1.82012 R6 6.85282 0.00415 0.00000 0.03417 0.03440 6.88722 A1 1.83056 -0.00077 0.00000 -0.00017 -0.00017 1.83039 A2 1.83745 0.00006 0.00000 -0.00074 -0.00074 1.83672 A3 2.12451 -0.00000 0.00000 0.00687 0.00686 2.13137 A4 2.12479 0.00007 0.00000 -0.00141 -0.00141 2.12338 A5 2.94243 0.00116 0.00000 -0.02766 -0.02759 2.91483 A6 3.14166 -0.00000 0.00000 0.00395 0.00395 3.14561 D1 1.91058 0.00016 0.00000 -0.00965 -0.00964 1.90094 D2 -1.90886 -0.00016 0.00000 0.00434 0.00433 -1.90453 D3 2.51489 0.00016 0.00000 0.00923 0.00924 2.52413 Item Value Threshold Converged? Maximum Force 0.007235 0.000450 NO RMS Force 0.002677 0.000300 NO Maximum Displacement 0.040330 0.001800 NO RMS Displacement 0.016989 0.001200 NO Predicted change in Energy=-1.828011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.141390 -0.230687 -1.033190 2 8 0 0.146599 0.232271 3.524313 3 1 0 0.964764 0.100797 4.015240 4 1 0 -0.331328 0.915079 4.007069 5 1 0 -0.651501 -1.046615 -0.995698 6 1 0 0.010814 0.008893 -0.110858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.590000 0.000000 3 H 5.178813 0.963167 0.000000 4 H 5.172336 0.963168 1.530678 0.000000 5 H 0.962994 4.764768 5.388726 5.383162 0.000000 6 H 0.965019 3.644558 4.235936 4.230314 1.528300 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.6114878 2.6189035 2.6168586 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.7765652634 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= 78 RedAO= T EigKep= 2.66D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.003742 -0.001998 -0.002335 Rot= 1.000000 0.000118 -0.000489 -0.000444 Ang= 0.08 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921204876 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0032 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 0.000161462 0.000253056 0.001409863 2 8 -0.000037014 -0.000055794 -0.000846144 3 1 0.000014816 -0.000029376 -0.000021131 4 1 -0.000031931 -0.000000761 -0.000017878 5 1 -0.000004690 -0.000007366 0.000008993 6 1 -0.000102644 -0.000159758 -0.000533702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409863 RMS 0.000416479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000779553 RMS 0.000268247 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= -1.91D-04 DEPred=-1.83D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-02 DXNew= 4.7036D-01 1.6143D-01 Trust test= 1.04D+00 RLast= 5.38D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08036 R2 -0.01499 0.55488 R3 0.11280 -0.00428 0.24812 R4 -0.00209 -0.00286 -0.00116 0.53802 R5 -0.00293 -0.00525 -0.00115 -0.00757 0.53902 R6 -0.05019 0.00067 -0.09409 -0.00109 -0.00105 A1 0.01519 0.02254 0.02224 0.00311 0.00344 A2 -0.00139 -0.00133 -0.00169 0.02594 0.02749 A3 -0.00050 -0.00241 0.00011 -0.00351 -0.00254 A4 -0.00115 -0.00149 -0.00130 -0.00326 -0.00185 A5 -0.01406 0.00020 -0.02666 -0.00011 -0.00016 A6 0.00004 -0.00008 0.00003 -0.00020 -0.00015 D1 -0.00192 0.00060 -0.00353 -0.00076 -0.00066 D2 0.00191 -0.00064 0.00354 0.00082 0.00074 D3 -0.00154 0.00204 -0.00352 0.00155 0.00082 R6 A1 A2 A3 A4 R6 0.06795 A1 -0.00692 0.15622 A2 0.00177 -0.00111 0.07562 A3 -0.00063 0.00060 -0.01815 0.02694 A4 0.00068 -0.00014 -0.01994 0.02109 0.02017 A5 0.01929 -0.00316 0.00434 -0.00166 -0.00124 A6 0.00002 -0.00020 -0.00013 -0.00016 0.00093 D1 0.00213 -0.00109 -0.01558 0.00569 0.00592 D2 -0.00212 0.00106 0.01571 -0.00546 -0.00616 D3 0.00241 -0.00143 -0.00456 -0.00996 -0.00702 A5 A6 D1 D2 D3 A5 0.00693 A6 0.00007 0.00165 D1 -0.00059 -0.00030 0.00493 D2 0.00060 0.00009 -0.00475 0.00497 D3 0.00080 -0.00044 0.00129 -0.00131 0.00755 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00023 0.00084 0.00122 0.00267 Eigenvalues --- 0.09567 0.15079 0.26841 0.53242 0.54583 Eigenvalues --- 0.557681000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09086504D-06 EMin= 1.70100514D-04 Quartic linear search produced a step of 0.03956. Iteration 1 RMS(Cart)= 0.01671689 RMS(Int)= 0.00025559 Iteration 2 RMS(Cart)= 0.00019325 RMS(Int)= 0.00011294 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011294 Iteration 1 RMS(Cart)= 0.00005138 RMS(Int)= 0.00003615 Iteration 2 RMS(Cart)= 0.00001683 RMS(Int)= 0.00003994 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00004260 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00004359 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00004393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.67384 -0.00078 0.00000 0.00000 -0.00000 8.67384 R2 1.81979 0.00001 0.00000 -0.00002 -0.00002 1.81977 R3 1.82362 -0.00068 -0.00104 -0.00046 -0.00114 1.82248 R4 1.82012 0.00001 0.00000 -0.00002 -0.00002 1.82010 R5 1.82012 0.00001 0.00000 -0.00002 -0.00002 1.82010 R6 6.88722 -0.00011 0.00136 -0.01023 -0.00851 6.87871 A1 1.83039 -0.00002 -0.00001 0.00042 0.00041 1.83080 A2 1.83672 0.00005 -0.00003 0.00060 0.00053 1.83725 A3 2.13137 -0.00002 0.00027 -0.00870 -0.00844 2.12293 A4 2.12338 -0.00001 -0.00006 0.00016 0.00007 2.12345 A5 2.91483 -0.00001 -0.00109 0.03274 0.03176 2.94659 A6 3.14561 -0.00000 0.00016 -0.00481 -0.00465 3.14096 D1 1.90094 -0.00001 -0.00038 0.01453 0.01411 1.91505 D2 -1.90453 0.00001 0.00017 -0.00719 -0.00697 -1.91150 D3 2.52413 0.00001 0.00037 -0.01441 -0.01408 2.51006 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.041020 0.001800 NO RMS Displacement 0.016773 0.001200 NO Predicted change in Energy=-4.707530D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.136270 -0.227201 -1.028585 2 8 0 0.144040 0.231301 3.529846 3 1 0 0.968212 0.105447 4.012103 4 1 0 -0.328483 0.919354 4.010444 5 1 0 -0.649657 -1.041845 -1.017405 6 1 0 0.000117 -0.007317 -0.099528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.590000 0.000000 3 H 5.170984 0.963157 0.000000 4 H 5.171397 0.963156 1.530969 0.000000 5 H 0.962983 4.788356 5.406453 5.406359 0.000000 6 H 0.964416 3.640056 4.225569 4.225939 1.528056 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.2059163 2.6181772 2.6160448 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.7775891558 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= 78 RedAO= T EigKep= 2.65D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.004973 0.003188 0.006705 Rot= 1.000000 -0.000300 0.000646 0.000496 Ang= -0.10 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921205079 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0032 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 0.000040625 0.000069079 0.000839762 2 8 -0.000060653 -0.000099358 -0.000902450 3 1 -0.000001020 0.000005349 0.000006455 4 1 0.000004787 0.000001775 0.000007214 5 1 -0.000000103 -0.000001083 0.000002074 6 1 0.000016364 0.000024238 0.000046945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902450 RMS 0.000292765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587329 RMS 0.000185413 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.03D-07 DEPred=-4.71D-07 R= 4.32D-01 Trust test= 4.32D-01 RLast= 4.03D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08303 R2 -0.01497 0.55487 R3 0.11864 -0.00423 0.26086 R4 -0.00208 -0.00287 -0.00114 0.53802 R5 -0.00283 -0.00526 -0.00093 -0.00758 0.53901 R6 -0.05343 0.00067 -0.10117 -0.00109 -0.00114 A1 0.01524 0.02254 0.02235 0.00311 0.00345 A2 -0.00214 -0.00134 -0.00332 0.02594 0.02746 A3 -0.00007 -0.00241 0.00105 -0.00351 -0.00253 A4 -0.00058 -0.00151 -0.00005 -0.00327 -0.00185 A5 -0.01588 0.00021 -0.03063 -0.00011 -0.00020 A6 0.00001 -0.00008 -0.00004 -0.00020 -0.00015 D1 -0.00178 0.00059 -0.00323 -0.00076 -0.00066 D2 0.00180 -0.00064 0.00329 0.00082 0.00074 D3 -0.00174 0.00204 -0.00396 0.00155 0.00081 R6 A1 A2 A3 A4 R6 0.07176 A1 -0.00701 0.15620 A2 0.00267 -0.00113 0.07580 A3 -0.00113 0.00062 -0.01826 0.02699 A4 0.00007 -0.00010 -0.02010 0.02116 0.02023 A5 0.02138 -0.00323 0.00483 -0.00193 -0.00155 A6 0.00005 -0.00021 -0.00012 -0.00016 0.00093 D1 0.00198 -0.00108 -0.01561 0.00570 0.00593 D2 -0.00200 0.00106 0.01574 -0.00548 -0.00618 D3 0.00265 -0.00144 -0.00451 -0.00999 -0.00706 A5 A6 D1 D2 D3 A5 0.00804 A6 0.00008 0.00165 D1 -0.00066 -0.00030 0.00494 D2 0.00066 0.00009 -0.00475 0.00497 D3 0.00093 -0.00044 0.00128 -0.00130 0.00756 ITU= 0 1 0 Eigenvalues --- 0.00017 0.00024 0.00084 0.00137 0.00267 Eigenvalues --- 0.09599 0.15122 0.28353 0.53240 0.54583 Eigenvalues --- 0.557681000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.62747813D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.09305 0.90695 Iteration 1 RMS(Cart)= 0.01382267 RMS(Int)= 0.00016440 Iteration 2 RMS(Cart)= 0.00014171 RMS(Int)= 0.00003791 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003791 Iteration 1 RMS(Cart)= 0.00001480 RMS(Int)= 0.00001022 Iteration 2 RMS(Cart)= 0.00000483 RMS(Int)= 0.00001129 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00001204 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.67384 -0.00059 0.00000 0.00000 0.00000 8.67384 R2 1.81977 0.00000 0.00002 -0.00000 0.00002 1.81979 R3 1.82248 -0.00025 0.00103 -0.00093 0.00000 1.82249 R4 1.82010 0.00000 0.00002 -0.00001 0.00001 1.82011 R5 1.82010 0.00000 0.00002 -0.00001 0.00001 1.82011 R6 6.87871 -0.00031 0.00772 -0.00012 0.00749 6.88620 A1 1.83080 -0.00000 -0.00037 0.00012 -0.00025 1.83055 A2 1.83725 -0.00001 -0.00048 0.00034 -0.00019 1.83705 A3 2.12293 0.00001 0.00766 -0.00108 0.00653 2.12946 A4 2.12345 0.00000 -0.00006 0.00561 0.00551 2.12896 A5 2.94659 -0.00011 -0.02880 0.00372 -0.02511 2.92148 A6 3.14096 0.00000 0.00422 -0.00332 0.00090 3.14186 D1 1.91505 -0.00000 -0.01280 -0.00141 -0.01423 1.90081 D2 -1.91150 0.00000 0.00632 0.00589 0.01224 -1.89927 D3 2.51006 -0.00001 0.01277 0.00591 0.01868 2.52874 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.032385 0.001800 NO RMS Displacement 0.013839 0.001200 NO Predicted change in Energy=-1.989122D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.139238 -0.231020 -1.032818 2 8 0 0.146475 0.234851 3.524532 3 1 0 0.965226 0.100834 4.013779 4 1 0 -0.331206 0.914959 4.011309 5 1 0 -0.651712 -1.045676 -1.000268 6 1 0 0.008413 0.005790 -0.109659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.590000 0.000000 3 H 5.176689 0.963160 0.000000 4 H 5.176228 0.963160 1.530863 0.000000 5 H 0.962992 4.769766 5.391627 5.390985 0.000000 6 H 0.964418 3.644019 4.234061 4.233711 1.527917 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.1058791 2.6184877 2.6163728 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.7781354714 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= 78 RedAO= T EigKep= 2.66D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002465 -0.002945 -0.006307 Rot= 1.000000 0.000544 -0.000416 -0.000082 Ang= 0.08 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921205324 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0032 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 0.000050513 0.000082731 0.000848186 2 8 -0.000050964 -0.000082640 -0.000874096 3 1 0.000004592 -0.000007259 -0.000005423 4 1 -0.000008588 0.000000601 -0.000005123 5 1 0.000000567 0.000000377 -0.000001267 6 1 0.000003881 0.000006190 0.000037724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874096 RMS 0.000289057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587200 RMS 0.000184865 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.45D-07 DEPred=-1.99D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.82D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08415 R2 -0.01503 0.55487 R3 0.12113 -0.00437 0.26633 R4 -0.00175 -0.00289 -0.00047 0.53800 R5 -0.00260 -0.00528 -0.00045 -0.00760 0.53899 R6 -0.05378 0.00069 -0.10207 -0.00141 -0.00138 A1 0.01576 0.02251 0.02349 0.00315 0.00347 A2 0.00059 -0.00153 0.00236 0.02584 0.02734 A3 -0.00243 -0.00225 -0.00379 -0.00343 -0.00242 A4 -0.00254 -0.00138 -0.00410 -0.00322 -0.00179 A5 -0.01544 0.00020 -0.02965 -0.00017 -0.00024 A6 0.00002 -0.00008 -0.00004 -0.00019 -0.00015 D1 -0.00262 0.00065 -0.00495 -0.00074 -0.00063 D2 0.00261 -0.00069 0.00496 0.00080 0.00071 D3 -0.00111 0.00199 -0.00267 0.00151 0.00077 R6 A1 A2 A3 A4 R6 0.07137 A1 -0.00738 0.15633 A2 0.00003 -0.00077 0.07542 A3 0.00117 0.00028 -0.01794 0.02668 A4 0.00197 -0.00042 -0.02003 0.02106 0.02025 A5 0.02081 -0.00327 0.00427 -0.00153 -0.00123 A6 0.00004 -0.00020 -0.00010 -0.00017 0.00093 D1 0.00278 -0.00121 -0.01558 0.00566 0.00595 D2 -0.00276 0.00119 0.01570 -0.00544 -0.00620 D3 0.00200 -0.00136 -0.00473 -0.00979 -0.00694 A5 A6 D1 D2 D3 A5 0.00766 A6 0.00009 0.00165 D1 -0.00054 -0.00030 0.00495 D2 0.00053 0.00009 -0.00476 0.00498 D3 0.00080 -0.00043 0.00133 -0.00135 0.00748 ITU= 0 0 1 0 Eigenvalues --- 0.00017 0.00022 0.00083 0.00126 0.00266 Eigenvalues --- 0.09536 0.15112 0.28807 0.53231 0.54583 Eigenvalues --- 0.557691000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.57425659D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80665 0.25572 -0.06238 Iteration 1 RMS(Cart)= 0.00382689 RMS(Int)= 0.00001831 Iteration 2 RMS(Cart)= 0.00001066 RMS(Int)= 0.00001372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001372 Iteration 1 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.67384 -0.00059 -0.00000 0.00000 0.00000 8.67384 R2 1.81979 -0.00000 -0.00000 0.00000 -0.00000 1.81979 R3 1.82249 -0.00026 -0.00007 0.00015 0.00004 1.82252 R4 1.82011 0.00000 -0.00000 0.00000 -0.00000 1.82011 R5 1.82011 0.00000 -0.00000 0.00000 -0.00000 1.82011 R6 6.88620 -0.00030 -0.00198 -0.00024 -0.00225 6.88394 A1 1.83055 0.00000 0.00007 -0.00001 0.00006 1.83061 A2 1.83705 0.00001 0.00007 0.00003 0.00011 1.83717 A3 2.12946 -0.00001 -0.00179 0.00016 -0.00161 2.12784 A4 2.12896 -0.00001 -0.00106 -0.00005 -0.00110 2.12786 A5 2.92148 -0.00009 0.00684 0.00030 0.00712 2.92860 A6 3.14186 0.00000 -0.00046 0.00025 -0.00021 3.14165 D1 1.90081 -0.00001 0.00363 -0.00051 0.00314 1.90395 D2 -1.89927 0.00001 -0.00280 -0.00032 -0.00313 -1.90240 D3 2.52874 -0.00000 -0.00449 0.00027 -0.00422 2.52452 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009214 0.001800 NO RMS Displacement 0.003825 0.001200 NO Predicted change in Energy=-1.704529D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.138452 -0.229945 -1.031722 2 8 0 0.145903 0.234157 3.525893 3 1 0 0.965993 0.101940 4.013385 4 1 0 -0.330459 0.916159 4.011310 5 1 0 -0.651076 -1.044720 -1.005144 6 1 0 0.006049 0.002146 -0.106847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.590000 0.000000 3 H 5.175235 0.963160 0.000000 4 H 5.175190 0.963160 1.530929 0.000000 5 H 0.962990 4.775039 5.395866 5.395614 0.000000 6 H 0.964439 3.642826 4.231756 4.231769 1.527967 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.1823024 2.6183697 2.6162423 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.7777886175 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= 78 RedAO= T EigKep= 2.66D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000674 0.000919 0.001624 Rot= 1.000000 -0.000131 0.000105 0.000023 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921205342 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0032 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 0.000050829 0.000083273 0.000866295 2 8 -0.000055381 -0.000090216 -0.000885823 3 1 -0.000000413 0.000000360 -0.000000038 4 1 0.000000278 -0.000000527 0.000000048 5 1 0.000000242 -0.000000025 -0.000000714 6 1 0.000004445 0.000007135 0.000020232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885823 RMS 0.000294048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594044 RMS 0.000186953 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.80D-08 DEPred=-1.70D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.85D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08089 R2 -0.01496 0.55487 R3 0.11478 -0.00424 0.25396 R4 -0.00218 -0.00289 -0.00133 0.53799 R5 -0.00306 -0.00528 -0.00140 -0.00761 0.53897 R6 -0.05013 0.00060 -0.09501 -0.00089 -0.00081 A1 0.01542 0.02251 0.02283 0.00307 0.00338 A2 -0.00083 -0.00159 -0.00051 0.02576 0.02725 A3 -0.00175 -0.00219 -0.00246 -0.00332 -0.00231 A4 -0.00207 -0.00134 -0.00317 -0.00316 -0.00171 A5 -0.01513 0.00017 -0.02910 -0.00002 -0.00008 A6 0.00001 -0.00008 -0.00005 -0.00019 -0.00015 D1 -0.00220 0.00066 -0.00411 -0.00069 -0.00057 D2 0.00220 -0.00071 0.00416 0.00075 0.00066 D3 -0.00116 0.00197 -0.00277 0.00147 0.00073 R6 A1 A2 A3 A4 R6 0.06733 A1 -0.00703 0.15628 A2 0.00183 -0.00115 0.07488 A3 0.00031 0.00051 -0.01734 0.02615 A4 0.00134 -0.00025 -0.01968 0.02074 0.02008 A5 0.02060 -0.00329 0.00479 -0.00171 -0.00139 A6 0.00006 -0.00020 -0.00009 -0.00019 0.00092 D1 0.00226 -0.00111 -0.01531 0.00544 0.00581 D2 -0.00227 0.00109 0.01545 -0.00522 -0.00606 D3 0.00208 -0.00141 -0.00493 -0.00962 -0.00684 A5 A6 D1 D2 D3 A5 0.00785 A6 0.00009 0.00165 D1 -0.00064 -0.00030 0.00485 D2 0.00063 0.00010 -0.00467 0.00489 D3 0.00080 -0.00043 0.00140 -0.00141 0.00742 ITU= 0 0 0 1 0 Eigenvalues --- 0.00017 0.00022 0.00082 0.00121 0.00265 Eigenvalues --- 0.09415 0.15083 0.27264 0.53223 0.54583 Eigenvalues --- 0.557691000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.45050020D-09. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.24646 -0.06643 -0.18003 0.00000 Iteration 1 RMS(Cart)= 0.00154511 RMS(Int)= 0.00000912 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000889 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000889 Iteration 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.67384 -0.00059 0.00000 0.00000 -0.00000 8.67384 R2 1.81979 -0.00000 0.00000 -0.00000 0.00000 1.81979 R3 1.82252 -0.00027 0.00001 0.00003 0.00006 1.82259 R4 1.82011 -0.00000 0.00000 -0.00000 -0.00000 1.82011 R5 1.82011 -0.00000 0.00000 -0.00000 -0.00000 1.82011 R6 6.88394 -0.00030 0.00079 -0.00003 0.00079 6.88473 A1 1.83061 0.00000 -0.00003 0.00001 -0.00002 1.83059 A2 1.83717 -0.00000 -0.00001 0.00001 -0.00001 1.83716 A3 2.12784 0.00000 0.00078 -0.00003 0.00074 2.12858 A4 2.12786 -0.00000 0.00072 0.00004 0.00075 2.12861 A5 2.92860 -0.00009 -0.00277 0.00000 -0.00276 2.92584 A6 3.14165 0.00000 0.00011 -0.00008 0.00003 3.14167 D1 1.90395 -0.00001 -0.00179 0.00005 -0.00175 1.90220 D2 -1.90240 0.00001 0.00143 0.00008 0.00151 -1.90089 D3 2.52452 -0.00001 0.00232 0.00001 0.00233 2.52685 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003547 0.001800 NO RMS Displacement 0.001543 0.001200 NO Predicted change in Energy=-3.393180D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.138765 -0.230394 -1.032207 2 8 0 0.146194 0.234638 3.525275 3 1 0 0.965647 0.101387 4.013554 4 1 0 -0.330766 0.915653 4.011488 5 1 0 -0.651294 -1.045150 -1.003267 6 1 0 0.006944 0.003604 -0.107967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.590000 0.000000 3 H 5.175858 0.963159 0.000000 4 H 5.175823 0.963159 1.530921 0.000000 5 H 0.962991 4.773001 5.394213 5.394002 0.000000 6 H 0.964471 3.643242 4.232684 4.232705 1.527980 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.1827291 2.6183980 2.6162708 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.7776930266 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= 78 RedAO= T EigKep= 2.66D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000246 -0.000330 -0.000729 Rot= 1.000000 0.000069 -0.000046 -0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921205346 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0032 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 0.000057837 0.000094342 0.000896945 2 8 -0.000054943 -0.000089701 -0.000884415 3 1 0.000000651 -0.000000519 -0.000000503 4 1 -0.000001032 0.000000096 -0.000000445 5 1 0.000000088 -0.000000222 0.000000378 6 1 -0.000002601 -0.000003996 -0.000011960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896945 RMS 0.000299089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604642 RMS 0.000190231 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.45D-09 DEPred=-3.39D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.48D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08054 R2 -0.01510 0.55488 R3 0.11431 -0.00456 0.25353 R4 -0.00207 -0.00291 -0.00106 0.53798 R5 -0.00285 -0.00530 -0.00093 -0.00762 0.53897 R6 -0.04967 0.00071 -0.09435 -0.00093 -0.00095 A1 0.01534 0.02249 0.02263 0.00307 0.00340 A2 -0.00063 -0.00169 -0.00008 0.02570 0.02721 A3 -0.00088 -0.00213 -0.00060 -0.00326 -0.00225 A4 -0.00142 -0.00129 -0.00180 -0.00313 -0.00169 A5 -0.01512 0.00021 -0.02915 -0.00005 -0.00014 A6 0.00001 -0.00008 -0.00005 -0.00019 -0.00014 D1 -0.00215 0.00070 -0.00404 -0.00067 -0.00057 D2 0.00219 -0.00074 0.00413 0.00073 0.00065 D3 -0.00172 0.00197 -0.00398 0.00144 0.00070 R6 A1 A2 A3 A4 R6 0.06668 A1 -0.00708 0.15621 A2 0.00158 -0.00134 0.07415 A3 -0.00049 0.00085 -0.01660 0.02547 A4 0.00071 0.00000 -0.01920 0.02029 0.01978 A5 0.02058 -0.00333 0.00465 -0.00194 -0.00157 A6 0.00007 -0.00019 -0.00006 -0.00020 0.00091 D1 0.00224 -0.00105 -0.01509 0.00516 0.00562 D2 -0.00228 0.00102 0.01524 -0.00495 -0.00588 D3 0.00261 -0.00155 -0.00522 -0.00941 -0.00669 A5 A6 D1 D2 D3 A5 0.00789 A6 0.00010 0.00164 D1 -0.00062 -0.00031 0.00478 D2 0.00061 0.00010 -0.00460 0.00482 D3 0.00097 -0.00043 0.00151 -0.00152 0.00738 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00017 0.00022 0.00081 0.00121 0.00264 Eigenvalues --- 0.09241 0.15077 0.27167 0.53218 0.54583 Eigenvalues --- 0.557711000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-8.65627385D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.72350 0.34630 -0.06981 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00069437 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000014 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 8.67384 -0.00060 0.00000 0.00000 0.00000 8.67384 R2 1.81979 0.00000 -0.00000 0.00000 -0.00000 1.81979 R3 1.82259 -0.00030 -0.00001 -0.00001 -0.00002 1.82256 R4 1.82011 0.00000 0.00000 -0.00000 0.00000 1.82011 R5 1.82011 0.00000 0.00000 -0.00000 0.00000 1.82011 R6 6.88473 -0.00029 -0.00037 0.00001 -0.00037 6.88436 A1 1.83059 -0.00000 0.00001 0.00000 0.00001 1.83060 A2 1.83716 -0.00000 0.00001 -0.00000 0.00001 1.83717 A3 2.12858 0.00000 -0.00032 -0.00000 -0.00032 2.12827 A4 2.12861 -0.00000 -0.00028 0.00000 -0.00028 2.12833 A5 2.92584 -0.00009 0.00126 0.00000 0.00126 2.92710 A6 3.14167 -0.00000 -0.00002 -0.00000 -0.00003 3.14165 D1 1.90220 -0.00001 0.00070 0.00001 0.00071 1.90291 D2 -1.90089 0.00001 -0.00064 0.00001 -0.00063 -1.90151 D3 2.52685 -0.00000 -0.00094 0.00000 -0.00094 2.52591 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001629 0.001800 YES RMS Displacement 0.000694 0.001200 YES Predicted change in Energy=-2.022259D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.59 -DE/DX = -0.0006 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9645 -DE/DX = -0.0003 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.6432 -DE/DX = -0.0003 ! ! A1 A(5,1,6) 104.885 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2614 -DE/DX = 0.0 ! ! A3 A(3,2,6) 121.9588 -DE/DX = 0.0 ! ! A4 A(4,2,6) 121.9606 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 167.6383 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0047 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 108.9882 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -108.9128 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 144.7776 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01205597 RMS(Int)= 0.00836466 Iteration 2 RMS(Cart)= 0.00004027 RMS(Int)= 0.00836464 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00836464 Iteration 1 RMS(Cart)= 0.00392806 RMS(Int)= 0.00273218 Iteration 2 RMS(Cart)= 0.00128208 RMS(Int)= 0.00301778 Iteration 3 RMS(Cart)= 0.00041874 RMS(Int)= 0.00321793 Iteration 4 RMS(Cart)= 0.00013679 RMS(Int)= 0.00329223 Iteration 5 RMS(Cart)= 0.00004469 RMS(Int)= 0.00331736 Iteration 6 RMS(Cart)= 0.00001460 RMS(Int)= 0.00332566 Iteration 7 RMS(Cart)= 0.00000477 RMS(Int)= 0.00332838 Iteration 8 RMS(Cart)= 0.00000156 RMS(Int)= 0.00332927 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.00332956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.140240 -0.232849 -1.048108 2 8 0 0.147777 0.237282 3.538876 3 1 0 0.967965 0.104949 4.026169 4 1 0 -0.328580 0.919293 4.024283 5 1 0 -0.652902 -1.047742 -1.026257 6 1 0 0.003939 -0.001195 -0.108089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.620000 0.000000 3 H 5.204855 0.963159 0.000000 4 H 5.205003 0.963159 1.531074 0.000000 5 H 0.962991 4.809658 5.429818 5.429767 0.000000 6 H 0.978819 3.657583 4.246493 4.246689 1.539394 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.4358527 2.5852024 2.5830904 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.6402711120 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= 78 RedAO= T EigKep= 2.72D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000370 -0.000651 -0.001519 Rot= 1.000000 0.000153 -0.000087 0.000010 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920965547 A.U. after 8 cycles NFock= 8 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 0.002361114 0.003788536 0.013531977 2 8 -0.000061376 -0.000100227 -0.000900177 3 1 -0.000013981 0.000016782 0.000012684 4 1 0.000020815 -0.000005555 0.000012618 5 1 -0.000068393 -0.000107844 0.000425580 6 1 -0.002238178 -0.003591692 -0.013082682 ------------------------------------------------------------------- Cartesian Forces: Max 0.013531977 RMS 0.004673396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009650198 RMS 0.003029493 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 0.08054 R2 -0.01510 0.55488 R3 0.11431 -0.00456 0.25353 R4 -0.00207 -0.00291 -0.00106 0.53798 R5 -0.00285 -0.00530 -0.00093 -0.00762 0.53897 R6 -0.04967 0.00071 -0.09435 -0.00093 -0.00095 A1 0.01534 0.02249 0.02263 0.00307 0.00340 A2 -0.00063 -0.00169 -0.00008 0.02570 0.02721 A3 -0.00088 -0.00213 -0.00060 -0.00326 -0.00225 A4 -0.00142 -0.00129 -0.00180 -0.00313 -0.00169 A5 -0.01512 0.00021 -0.02915 -0.00005 -0.00014 A6 0.00001 -0.00008 -0.00005 -0.00019 -0.00014 D1 -0.00215 0.00070 -0.00404 -0.00067 -0.00057 D2 0.00219 -0.00074 0.00413 0.00073 0.00065 D3 -0.00172 0.00197 -0.00398 0.00144 0.00070 R6 A1 A2 A3 A4 R6 0.06668 A1 -0.00708 0.15621 A2 0.00158 -0.00134 0.07415 A3 -0.00049 0.00085 -0.01660 0.02547 A4 0.00071 0.00000 -0.01920 0.02029 0.01978 A5 0.02058 -0.00333 0.00465 -0.00194 -0.00157 A6 0.00007 -0.00019 -0.00006 -0.00020 0.00091 D1 0.00224 -0.00105 -0.01509 0.00516 0.00562 D2 -0.00228 0.00102 0.01524 -0.00495 -0.00588 D3 0.00261 -0.00155 -0.00522 -0.00941 -0.00669 A5 A6 D1 D2 D3 A5 0.00789 A6 0.00010 0.00164 D1 -0.00062 -0.00031 0.00478 D2 0.00061 0.00010 -0.00460 0.00482 D3 0.00097 -0.00043 0.00151 -0.00152 0.00738 ITU= 0 Eigenvalues --- 0.00017 0.00022 0.00081 0.00121 0.00264 Eigenvalues --- 0.09242 0.15076 0.27134 0.53218 0.54583 Eigenvalues --- 0.557711000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.77040382D-04 EMin= 1.68987851D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02764756 RMS(Int)= 0.00063325 Iteration 2 RMS(Cart)= 0.00057777 RMS(Int)= 0.00023598 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00023598 Iteration 1 RMS(Cart)= 0.00011341 RMS(Int)= 0.00007623 Iteration 2 RMS(Cart)= 0.00003670 RMS(Int)= 0.00008416 Iteration 3 RMS(Cart)= 0.00001188 RMS(Int)= 0.00008967 Iteration 4 RMS(Cart)= 0.00000384 RMS(Int)= 0.00009169 Iteration 5 RMS(Cart)= 0.00000124 RMS(Int)= 0.00009236 Iteration 6 RMS(Cart)= 0.00000040 RMS(Int)= 0.00009259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.73053 -0.00503 0.00000 0.00000 0.00000 8.73053 R2 1.81979 0.00014 0.00000 0.00001 0.00001 1.81980 R3 1.84970 -0.00965 0.00000 -0.02743 -0.02668 1.82302 R4 1.82011 -0.00001 0.00000 -0.00004 -0.00004 1.82006 R5 1.82011 -0.00001 0.00000 -0.00005 -0.00005 1.82006 R6 6.91183 0.00414 0.00000 0.04198 0.04275 6.95458 A1 1.83060 -0.00077 0.00000 -0.00017 -0.00017 1.83044 A2 1.83742 0.00006 0.00000 0.00052 0.00053 1.83795 A3 2.12821 -0.00001 0.00000 -0.00177 -0.00180 2.12641 A4 2.12849 0.00007 0.00000 0.00659 0.00660 2.13509 A5 2.93530 0.00120 0.00000 -0.04960 -0.04933 2.88597 A6 3.14165 -0.00000 0.00000 -0.00345 -0.00345 3.13820 D1 1.90338 0.00016 0.00000 -0.00681 -0.00676 1.89662 D2 -1.90198 -0.00016 0.00000 0.01440 0.01435 -1.88763 D3 2.52639 0.00016 0.00000 0.00652 0.00658 2.53297 Item Value Threshold Converged? Maximum Force 0.007243 0.000450 NO RMS Force 0.002675 0.000300 NO Maximum Displacement 0.069293 0.001800 NO RMS Displacement 0.027467 0.001200 NO Predicted change in Energy=-1.891402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.142310 -0.240314 -1.051634 2 8 0 0.146676 0.238461 3.534395 3 1 0 0.964733 0.099129 4.023271 4 1 0 -0.332569 0.912771 4.027606 5 1 0 -0.657010 -1.051852 -0.989588 6 1 0 0.018439 0.021543 -0.137173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.620000 0.000000 3 H 5.205326 0.963136 0.000000 4 H 5.211955 0.963134 1.531347 0.000000 5 H 0.962995 4.772551 5.392918 5.397892 0.000000 6 H 0.964701 3.680205 4.267409 4.273508 1.528077 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.9368696 2.5861772 2.5842376 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.7046705342 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= 78 RedAO= T EigKep= 2.69D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002217 -0.007686 -0.005292 Rot= 1.000000 0.000696 -0.000023 0.000442 Ang= 0.09 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921154656 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0032 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 0.000132096 0.000218055 0.001113732 2 8 -0.000072229 -0.000122627 -0.000954027 3 1 -0.000024765 0.000044135 0.000054028 4 1 0.000049385 -0.000002098 0.000050009 5 1 -0.000004363 -0.000008112 0.000017148 6 1 -0.000080123 -0.000129352 -0.000280889 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113732 RMS 0.000361223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671964 RMS 0.000222110 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= -1.89D-04 DEPred=-1.89D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.30D-02 DXNew= 4.7036D-01 2.1894D-01 Trust test= 1.00D+00 RLast= 7.30D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07952 R2 -0.01500 0.55487 R3 0.11156 -0.00432 0.24646 R4 -0.00208 -0.00291 -0.00109 0.53798 R5 -0.00287 -0.00529 -0.00097 -0.00762 0.53897 R6 -0.04917 0.00063 -0.09271 -0.00092 -0.00093 A1 0.01503 0.02251 0.02189 0.00306 0.00340 A2 -0.00152 -0.00166 -0.00194 0.02570 0.02720 A3 -0.00026 -0.00215 0.00071 -0.00326 -0.00225 A4 -0.00089 -0.00131 -0.00066 -0.00313 -0.00169 A5 -0.01427 0.00017 -0.02720 -0.00004 -0.00014 A6 0.00003 -0.00008 0.00001 -0.00019 -0.00014 D1 -0.00189 0.00069 -0.00346 -0.00067 -0.00057 D2 0.00188 -0.00073 0.00347 0.00073 0.00065 D3 -0.00167 0.00197 -0.00386 0.00144 0.00070 R6 A1 A2 A3 A4 R6 0.06669 A1 -0.00687 0.15613 A2 0.00247 -0.00149 0.07420 A3 -0.00111 0.00095 -0.01662 0.02548 A4 0.00019 0.00009 -0.01921 0.02028 0.01977 A5 0.01989 -0.00315 0.00489 -0.00211 -0.00173 A6 0.00005 -0.00018 -0.00006 -0.00020 0.00091 D1 0.00200 -0.00100 -0.01507 0.00514 0.00560 D2 -0.00200 0.00097 0.01521 -0.00493 -0.00586 D3 0.00258 -0.00153 -0.00519 -0.00943 -0.00671 A5 A6 D1 D2 D3 A5 0.00749 A6 0.00009 0.00164 D1 -0.00072 -0.00031 0.00476 D2 0.00071 0.00010 -0.00458 0.00480 D3 0.00093 -0.00043 0.00150 -0.00151 0.00738 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00023 0.00081 0.00124 0.00264 Eigenvalues --- 0.09235 0.15076 0.26727 0.53219 0.54583 Eigenvalues --- 0.557701000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.46057040D-06 EMin= 1.68929197D-04 Quartic linear search produced a step of 0.01667. Iteration 1 RMS(Cart)= 0.02091127 RMS(Int)= 0.00039862 Iteration 2 RMS(Cart)= 0.00029368 RMS(Int)= 0.00018832 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018832 Iteration 1 RMS(Cart)= 0.00008877 RMS(Int)= 0.00006156 Iteration 2 RMS(Cart)= 0.00002898 RMS(Int)= 0.00006799 Iteration 3 RMS(Cart)= 0.00000946 RMS(Int)= 0.00007250 Iteration 4 RMS(Cart)= 0.00000309 RMS(Int)= 0.00007417 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00007473 Iteration 6 RMS(Cart)= 0.00000033 RMS(Int)= 0.00007492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.73053 -0.00067 0.00000 0.00000 0.00000 8.73053 R2 1.81980 0.00001 0.00000 -0.00002 -0.00002 1.81978 R3 1.82302 -0.00049 -0.00044 -0.00109 -0.00092 1.82210 R4 1.82006 -0.00000 -0.00000 0.00005 0.00005 1.82011 R5 1.82006 -0.00000 -0.00000 0.00006 0.00006 1.82012 R6 6.95458 -0.00018 0.00071 -0.01455 -0.01322 6.94135 A1 1.83044 -0.00003 -0.00000 0.00031 0.00031 1.83075 A2 1.83795 -0.00009 0.00001 -0.00120 -0.00118 1.83677 A3 2.12641 0.00004 -0.00003 0.00268 0.00265 2.12906 A4 2.13509 0.00004 0.00011 -0.00033 -0.00022 2.13487 A5 2.88597 -0.00002 -0.00082 0.04247 0.04184 2.92780 A6 3.13820 0.00000 -0.00006 0.00125 0.00119 3.13939 D1 1.89662 0.00002 -0.00011 0.00567 0.00557 1.90219 D2 -1.88763 -0.00002 0.00024 -0.00329 -0.00307 -1.89070 D3 2.53297 0.00001 0.00011 0.00263 0.00276 2.53573 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.055131 0.001800 NO RMS Displacement 0.021010 0.001200 NO Predicted change in Energy=-1.237482D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.138900 -0.234347 -1.047512 2 8 0 0.148500 0.240004 3.539076 3 1 0 0.967329 0.104264 4.027723 4 1 0 -0.330006 0.916648 4.029864 5 1 0 -0.654684 -1.047049 -1.018763 6 1 0 0.005719 0.000219 -0.123513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.620000 0.000000 3 H 5.205421 0.963163 0.000000 4 H 5.209707 0.963165 1.530703 0.000000 5 H 0.962987 4.803697 5.424340 5.426799 0.000000 6 H 0.964214 3.673207 4.262427 4.266508 1.527865 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.6889150 2.5846371 2.5825019 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.7028883994 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= 78 RedAO= T EigKep= 2.67D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.004068 0.006789 0.005825 Rot= 1.000000 -0.000360 0.000120 -0.000105 Ang= -0.05 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921155591 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0032 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 0.000017143 0.000032440 0.000664246 2 8 -0.000044317 -0.000070809 -0.000813991 3 1 0.000013191 -0.000020938 -0.000018179 4 1 -0.000023499 0.000001233 -0.000021851 5 1 -0.000000279 -0.000002069 -0.000003000 6 1 0.000037762 0.000060143 0.000192776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813991 RMS 0.000253456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514886 RMS 0.000167074 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.35D-07 DEPred=-1.24D-06 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 4.7036D-01 1.3363D-01 Trust test= 7.55D-01 RLast= 4.45D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08729 R2 -0.01524 0.55487 R3 0.12823 -0.00478 0.28203 R4 -0.00179 -0.00292 -0.00046 0.53799 R5 -0.00281 -0.00530 -0.00083 -0.00761 0.53897 R6 -0.05774 0.00093 -0.11130 -0.00122 -0.00100 A1 0.01652 0.02248 0.02501 0.00312 0.00341 A2 0.00258 -0.00170 0.00643 0.02586 0.02723 A3 -0.00319 -0.00205 -0.00563 -0.00335 -0.00228 A4 -0.00394 -0.00121 -0.00723 -0.00323 -0.00172 A5 -0.01826 0.00025 -0.03556 -0.00020 -0.00016 A6 0.00006 -0.00008 0.00007 -0.00019 -0.00014 D1 -0.00327 0.00072 -0.00636 -0.00072 -0.00057 D2 0.00325 -0.00076 0.00635 0.00078 0.00066 D3 -0.00187 0.00194 -0.00410 0.00142 0.00070 R6 A1 A2 A3 A4 R6 0.07602 A1 -0.00856 0.15640 A2 -0.00232 -0.00084 0.07534 A3 0.00205 0.00038 -0.01806 0.02644 A4 0.00350 -0.00049 -0.02068 0.02129 0.02083 A5 0.02441 -0.00385 0.00323 -0.00065 -0.00023 A6 0.00003 -0.00017 -0.00003 -0.00021 0.00090 D1 0.00355 -0.00124 -0.01563 0.00562 0.00610 D2 -0.00353 0.00121 0.01577 -0.00541 -0.00635 D3 0.00293 -0.00152 -0.00498 -0.00931 -0.00660 A5 A6 D1 D2 D3 A5 0.00935 A6 0.00007 0.00164 D1 -0.00008 -0.00032 0.00497 D2 0.00008 0.00011 -0.00479 0.00501 D3 0.00090 -0.00044 0.00150 -0.00151 0.00724 ITU= 1 1 0 Eigenvalues --- 0.00017 0.00022 0.00080 0.00124 0.00264 Eigenvalues --- 0.09531 0.15119 0.31031 0.53223 0.54584 Eigenvalues --- 0.557721000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.26118672D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74267 0.25733 Iteration 1 RMS(Cart)= 0.00579437 RMS(Int)= 0.00004508 Iteration 2 RMS(Cart)= 0.00002357 RMS(Int)= 0.00003509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003509 Iteration 1 RMS(Cart)= 0.00001648 RMS(Int)= 0.00001134 Iteration 2 RMS(Cart)= 0.00000537 RMS(Int)= 0.00001252 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00001335 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.73053 -0.00051 -0.00000 0.00000 0.00000 8.73054 R2 1.81978 0.00000 0.00000 0.00001 0.00001 1.81980 R3 1.82210 -0.00014 0.00024 0.00013 0.00026 1.82236 R4 1.82011 0.00000 -0.00001 0.00000 -0.00001 1.82011 R5 1.82012 0.00000 -0.00002 0.00000 -0.00001 1.82011 R6 6.94135 -0.00035 0.00340 -0.00012 0.00317 6.94453 A1 1.83075 0.00001 -0.00008 -0.00005 -0.00013 1.83061 A2 1.83677 0.00003 0.00030 0.00001 0.00031 1.83708 A3 2.12906 -0.00001 -0.00068 0.00328 0.00260 2.13166 A4 2.13487 -0.00002 0.00006 -0.00174 -0.00169 2.13318 A5 2.92780 -0.00012 -0.01077 -0.00006 -0.01086 2.91694 A6 3.13939 0.00000 -0.00031 0.00215 0.00185 3.14123 D1 1.90219 -0.00002 -0.00143 -0.00514 -0.00658 1.89561 D2 -1.89070 0.00002 0.00079 -0.00236 -0.00156 -1.89226 D3 2.53573 -0.00001 -0.00071 0.00358 0.00287 2.53860 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.014308 0.001800 NO RMS Displacement 0.005806 0.001200 NO Predicted change in Energy=-8.762275D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.141201 -0.235083 -1.048808 2 8 0 0.149115 0.239773 3.537545 3 1 0 0.966079 0.102125 4.028765 4 1 0 -0.330518 0.916011 4.027778 5 1 0 -0.654245 -1.049165 -1.011191 6 1 0 0.008728 0.006077 -0.127215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.620000 0.000000 3 H 5.207833 0.963158 0.000000 4 H 5.208895 0.963159 1.530874 0.000000 5 H 0.962994 4.795597 5.417756 5.418296 0.000000 6 H 0.964350 3.674886 4.265901 4.266970 1.527902 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.3345659 2.5849718 2.5828807 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.7031029442 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= 78 RedAO= T EigKep= 2.68D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002419 -0.000737 -0.001866 Rot= 1.000000 0.000018 -0.000257 -0.000271 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921155698 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0032 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 0.000043779 0.000072174 0.000795373 2 8 -0.000051505 -0.000084133 -0.000846550 3 1 0.000001275 -0.000003136 -0.000002697 4 1 -0.000003418 -0.000000675 -0.000003722 5 1 0.000000272 -0.000000148 -0.000002121 6 1 0.000009598 0.000015918 0.000059717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846550 RMS 0.000275891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558873 RMS 0.000176136 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.08D-07 DEPred=-8.76D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.40D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08311 R2 -0.01556 0.55487 R3 0.11976 -0.00546 0.26483 R4 -0.00212 -0.00291 -0.00114 0.53801 R5 -0.00273 -0.00528 -0.00065 -0.00759 0.53899 R6 -0.05170 0.00132 -0.09884 -0.00076 -0.00105 A1 0.01620 0.02241 0.02435 0.00303 0.00338 A2 0.00121 -0.00166 0.00351 0.02593 0.02735 A3 -0.00168 -0.00207 -0.00244 -0.00334 -0.00232 A4 -0.00186 -0.00120 -0.00285 -0.00320 -0.00177 A5 -0.01610 0.00036 -0.03108 -0.00007 -0.00021 A6 -0.00010 -0.00008 -0.00026 -0.00020 -0.00014 D1 -0.00234 0.00074 -0.00441 -0.00069 -0.00060 D2 0.00241 -0.00078 0.00458 0.00075 0.00068 D3 -0.00213 0.00195 -0.00465 0.00142 0.00069 R6 A1 A2 A3 A4 R6 0.06789 A1 -0.00810 0.15647 A2 -0.00032 -0.00126 0.07530 A3 0.00024 0.00067 -0.01791 0.02630 A4 0.00094 -0.00013 -0.02038 0.02104 0.02040 A5 0.02143 -0.00361 0.00393 -0.00128 -0.00112 A6 0.00022 -0.00019 -0.00005 -0.00019 0.00093 D1 0.00235 -0.00110 -0.01541 0.00545 0.00583 D2 -0.00245 0.00108 0.01556 -0.00525 -0.00610 D3 0.00312 -0.00155 -0.00494 -0.00936 -0.00666 A5 A6 D1 D2 D3 A5 0.00823 A6 0.00014 0.00164 D1 -0.00053 -0.00030 0.00482 D2 0.00049 0.00009 -0.00465 0.00489 D3 0.00093 -0.00043 0.00148 -0.00150 0.00726 ITU= 0 1 1 0 Eigenvalues --- 0.00017 0.00021 0.00078 0.00117 0.00263 Eigenvalues --- 0.09514 0.15073 0.28410 0.53229 0.54583 Eigenvalues --- 0.557731000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.75670524D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30203 -0.16646 -0.13558 Iteration 1 RMS(Cart)= 0.00131669 RMS(Int)= 0.00001658 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00001651 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001651 Iteration 1 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.73054 -0.00056 0.00000 0.00000 -0.00000 8.73053 R2 1.81980 -0.00000 0.00000 -0.00000 0.00000 1.81980 R3 1.82236 -0.00023 -0.00005 0.00016 0.00017 1.82252 R4 1.82011 0.00000 0.00000 -0.00001 -0.00000 1.82010 R5 1.82011 -0.00000 0.00000 -0.00001 -0.00000 1.82010 R6 6.94453 -0.00030 -0.00083 -0.00006 -0.00084 6.94368 A1 1.83061 0.00000 0.00000 0.00002 0.00002 1.83063 A2 1.83708 0.00000 -0.00007 0.00013 0.00007 1.83714 A3 2.13166 -0.00000 0.00114 -0.00032 0.00082 2.13249 A4 2.13318 -0.00001 -0.00054 -0.00074 -0.00128 2.13190 A5 2.91694 -0.00009 0.00239 -0.00031 0.00210 2.91904 A6 3.14123 -0.00000 0.00072 0.00004 0.00075 3.14199 D1 1.89561 -0.00001 -0.00123 0.00026 -0.00097 1.89464 D2 -1.89226 0.00001 -0.00089 -0.00129 -0.00217 -1.89443 D3 2.53860 -0.00001 0.00124 -0.00142 -0.00018 2.53842 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002761 0.001800 NO RMS Displacement 0.001321 0.001200 NO Predicted change in Energy=-8.413722D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.141554 -0.234428 -1.048542 2 8 0 0.149354 0.239512 3.537867 3 1 0 0.966093 0.102153 4.029538 4 1 0 -0.330208 0.916574 4.027026 5 1 0 -0.653593 -1.049220 -1.012652 6 1 0 0.007866 0.005147 -0.126361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.619999 0.000000 3 H 5.208365 0.963156 0.000000 4 H 5.207858 0.963156 1.530910 0.000000 5 H 0.962995 4.797163 5.419660 5.419158 0.000000 6 H 0.964439 3.674440 4.266041 4.265631 1.527983 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.3810220 2.5849263 2.5828286 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.7026111368 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= 78 RedAO= T EigKep= 2.68D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000379 0.000660 0.000389 Rot= 1.000000 -0.000079 -0.000060 -0.000119 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921155707 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0032 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 0.000058289 0.000094448 0.000876261 2 8 -0.000054603 -0.000089134 -0.000854550 3 1 -0.000000218 0.000000967 0.000000431 4 1 0.000000629 0.000000036 0.000000745 5 1 0.000000209 0.000000096 0.000000604 6 1 -0.000004306 -0.000006412 -0.000023491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876261 RMS 0.000290779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587410 RMS 0.000184789 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.59D-09 DEPred=-8.41D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.71D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08356 R2 -0.01495 0.55486 R3 0.12050 -0.00416 0.26597 R4 -0.00182 -0.00289 -0.00051 0.53804 R5 -0.00248 -0.00526 -0.00015 -0.00757 0.53898 R6 -0.05381 0.00086 -0.10319 -0.00100 -0.00128 A1 0.01532 0.02248 0.02247 0.00302 0.00339 A2 -0.00043 -0.00149 -0.00002 0.02599 0.02747 A3 -0.00190 -0.00211 -0.00287 -0.00336 -0.00234 A4 -0.00185 -0.00124 -0.00282 -0.00321 -0.00184 A5 -0.01683 0.00023 -0.03257 -0.00013 -0.00025 A6 -0.00005 -0.00009 -0.00015 -0.00020 -0.00013 D1 -0.00210 0.00071 -0.00390 -0.00070 -0.00064 D2 0.00217 -0.00075 0.00406 0.00076 0.00071 D3 -0.00144 0.00192 -0.00318 0.00142 0.00068 R6 A1 A2 A3 A4 R6 0.07142 A1 -0.00769 0.15626 A2 0.00090 -0.00183 0.07424 A3 0.00061 0.00070 -0.01774 0.02632 A4 0.00104 -0.00002 -0.01999 0.02103 0.02025 A5 0.02263 -0.00355 0.00427 -0.00117 -0.00105 A6 0.00020 -0.00019 -0.00005 -0.00019 0.00095 D1 0.00221 -0.00100 -0.01511 0.00543 0.00571 D2 -0.00232 0.00099 0.01528 -0.00523 -0.00600 D3 0.00256 -0.00140 -0.00468 -0.00943 -0.00675 A5 A6 D1 D2 D3 A5 0.00860 A6 0.00013 0.00164 D1 -0.00053 -0.00029 0.00473 D2 0.00049 0.00009 -0.00457 0.00482 D3 0.00078 -0.00044 0.00141 -0.00143 0.00721 ITU= 0 0 1 1 0 Eigenvalues --- 0.00016 0.00021 0.00075 0.00115 0.00262 Eigenvalues --- 0.09395 0.15132 0.29012 0.53235 0.54582 Eigenvalues --- 0.557681000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.48834860D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.26580 -0.52052 0.18679 0.06793 Iteration 1 RMS(Cart)= 0.00042130 RMS(Int)= 0.00000912 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000912 Iteration 1 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.73053 -0.00059 -0.00000 0.00000 0.00000 8.73054 R2 1.81980 -0.00000 -0.00000 0.00000 -0.00000 1.81979 R3 1.82252 -0.00029 0.00004 -0.00009 -0.00007 1.82245 R4 1.82010 -0.00000 -0.00000 0.00000 0.00000 1.82010 R5 1.82010 0.00000 -0.00000 0.00000 0.00000 1.82010 R6 6.94368 -0.00027 -0.00013 0.00008 -0.00009 6.94360 A1 1.83063 -0.00000 0.00002 -0.00001 0.00001 1.83064 A2 1.83714 -0.00000 0.00002 -0.00003 -0.00001 1.83713 A3 2.13249 0.00000 -0.00062 -0.00001 -0.00064 2.13185 A4 2.13190 -0.00000 0.00010 0.00005 0.00015 2.13205 A5 2.91904 -0.00009 0.00048 0.00003 0.00050 2.91954 A6 3.14199 -0.00000 -0.00035 -0.00011 -0.00046 3.14153 D1 1.89464 -0.00000 0.00104 -0.00005 0.00099 1.89563 D2 -1.89443 0.00000 0.00003 -0.00006 -0.00003 -1.89447 D3 2.53842 -0.00001 -0.00097 -0.00001 -0.00097 2.53744 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-1.184714D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.62 -DE/DX = -0.0006 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9644 -DE/DX = -0.0003 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.6744 -DE/DX = -0.0003 ! ! A1 A(5,1,6) 104.8875 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2606 -DE/DX = 0.0 ! ! A3 A(3,2,6) 122.1824 -DE/DX = 0.0 ! ! A4 A(4,2,6) 122.1491 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 167.2487 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0226 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 108.5547 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -108.5431 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 145.4407 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01212362 RMS(Int)= 0.00835835 Iteration 2 RMS(Cart)= 0.00004170 RMS(Int)= 0.00835833 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00835833 Iteration 1 RMS(Cart)= 0.00394343 RMS(Int)= 0.00272579 Iteration 2 RMS(Cart)= 0.00128512 RMS(Int)= 0.00301051 Iteration 3 RMS(Cart)= 0.00041910 RMS(Int)= 0.00320972 Iteration 4 RMS(Cart)= 0.00013671 RMS(Int)= 0.00328355 Iteration 5 RMS(Cart)= 0.00004460 RMS(Int)= 0.00330849 Iteration 6 RMS(Cart)= 0.00001455 RMS(Int)= 0.00331671 Iteration 7 RMS(Cart)= 0.00000475 RMS(Int)= 0.00331940 Iteration 8 RMS(Cart)= 0.00000155 RMS(Int)= 0.00332028 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.00332057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.142865 -0.237086 -1.064502 2 8 0 0.150832 0.242250 3.551392 3 1 0 0.968411 0.105685 4.041888 4 1 0 -0.328075 0.920081 4.040130 5 1 0 -0.655386 -1.051845 -1.035338 6 1 0 0.005042 0.000654 -0.126695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.650000 0.000000 3 H 5.237140 0.963157 0.000000 4 H 5.237424 0.963157 1.531051 0.000000 5 H 0.962995 4.833504 5.454797 5.454907 0.000000 6 H 0.978712 3.688895 4.279742 4.280041 1.539334 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.6229559 2.5523691 2.5502882 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.5664177944 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= 78 RedAO= T EigKep= 2.74D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000187 -0.000835 -0.001608 Rot= 1.000000 0.000175 -0.000058 0.000056 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920919257 A.U. after 8 cycles NFock= 8 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 0.002401062 0.003854241 0.013418623 2 8 -0.000060087 -0.000098104 -0.000868537 3 1 -0.000014227 0.000016894 0.000012799 4 1 0.000021044 -0.000005717 0.000012628 5 1 -0.000066385 -0.000104656 0.000424886 6 1 -0.002281407 -0.003662658 -0.013000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.013418623 RMS 0.004650417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009618499 RMS 0.003016868 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 0.08356 R2 -0.01495 0.55486 R3 0.12050 -0.00416 0.26597 R4 -0.00182 -0.00289 -0.00051 0.53804 R5 -0.00248 -0.00526 -0.00015 -0.00757 0.53898 R6 -0.05381 0.00086 -0.10319 -0.00100 -0.00128 A1 0.01532 0.02248 0.02247 0.00302 0.00339 A2 -0.00043 -0.00149 -0.00002 0.02599 0.02747 A3 -0.00190 -0.00211 -0.00287 -0.00336 -0.00234 A4 -0.00185 -0.00124 -0.00282 -0.00321 -0.00184 A5 -0.01683 0.00023 -0.03257 -0.00013 -0.00025 A6 -0.00005 -0.00009 -0.00015 -0.00020 -0.00013 D1 -0.00210 0.00071 -0.00390 -0.00070 -0.00064 D2 0.00217 -0.00075 0.00406 0.00076 0.00071 D3 -0.00144 0.00192 -0.00318 0.00142 0.00068 R6 A1 A2 A3 A4 R6 0.07142 A1 -0.00769 0.15626 A2 0.00090 -0.00183 0.07424 A3 0.00061 0.00070 -0.01774 0.02632 A4 0.00104 -0.00002 -0.01999 0.02103 0.02025 A5 0.02263 -0.00355 0.00427 -0.00117 -0.00105 A6 0.00020 -0.00019 -0.00005 -0.00019 0.00095 D1 0.00221 -0.00100 -0.01511 0.00543 0.00571 D2 -0.00232 0.00099 0.01528 -0.00523 -0.00600 D3 0.00256 -0.00140 -0.00468 -0.00943 -0.00675 A5 A6 D1 D2 D3 A5 0.00860 A6 0.00013 0.00164 D1 -0.00053 -0.00029 0.00473 D2 0.00049 0.00009 -0.00457 0.00482 D3 0.00078 -0.00044 0.00141 -0.00143 0.00721 ITU= 0 Eigenvalues --- 0.00016 0.00021 0.00075 0.00116 0.00262 Eigenvalues --- 0.09395 0.15132 0.28979 0.53235 0.54582 Eigenvalues --- 0.557681000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.50416884D-04 EMin= 1.61794480D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02284588 RMS(Int)= 0.00037402 Iteration 2 RMS(Cart)= 0.00033970 RMS(Int)= 0.00013470 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00013470 Iteration 1 RMS(Cart)= 0.00006345 RMS(Int)= 0.00004281 Iteration 2 RMS(Cart)= 0.00002056 RMS(Int)= 0.00004727 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00005036 Iteration 4 RMS(Cart)= 0.00000216 RMS(Int)= 0.00005150 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00005188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.78723 -0.00498 0.00000 0.00000 -0.00000 8.78723 R2 1.81980 0.00014 0.00000 0.00003 0.00003 1.81983 R3 1.84950 -0.00962 0.00000 -0.02558 -0.02516 1.82434 R4 1.82010 -0.00001 0.00000 -0.00002 -0.00002 1.82008 R5 1.82010 -0.00001 0.00000 -0.00002 -0.00002 1.82009 R6 6.97100 0.00412 0.00000 0.03651 0.03694 7.00794 A1 1.83064 -0.00077 0.00000 -0.00030 -0.00030 1.83034 A2 1.83739 0.00006 0.00000 0.00081 0.00086 1.83824 A3 2.13179 -0.00001 0.00000 -0.01986 -0.01985 2.11194 A4 2.13221 0.00007 0.00000 0.01495 0.01498 2.14719 A5 2.92801 0.00124 0.00000 -0.03618 -0.03604 2.89197 A6 3.14153 0.00000 0.00000 -0.01435 -0.01435 3.12718 D1 1.89611 0.00017 0.00000 0.01005 0.01012 1.90623 D2 -1.89495 -0.00017 0.00000 0.01138 0.01131 -1.88364 D3 2.53794 0.00017 0.00000 -0.01424 -0.01418 2.52377 Item Value Threshold Converged? Maximum Force 0.007242 0.000450 NO RMS Force 0.002669 0.000300 NO Maximum Displacement 0.052275 0.001800 NO RMS Displacement 0.022762 0.001200 NO Predicted change in Energy=-1.757465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.138316 -0.245466 -1.065542 2 8 0 0.143234 0.243044 3.550147 3 1 0 0.967921 0.102317 4.027364 4 1 0 -0.329484 0.915796 4.051742 5 1 0 -0.659739 -1.053033 -1.007675 6 1 0 0.014342 0.017081 -0.149160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.649999 0.000000 3 H 5.223256 0.963145 0.000000 4 H 5.250873 0.963149 1.531536 0.000000 5 H 0.963013 4.806072 5.416247 5.439031 0.000000 6 H 0.965397 3.708442 4.284848 4.309696 1.528587 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.9599803 2.5533880 2.5514415 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.6273967478 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= 78 RedAO= T EigKep= 2.70D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.003628 -0.009260 -0.001511 Rot= 0.999998 0.000839 0.001116 0.001723 Ang= 0.25 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921105905 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0032 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 0.000233778 0.000406598 0.001775508 2 8 -0.000076785 -0.000129156 -0.000946477 3 1 -0.000049941 0.000067371 0.000073583 4 1 0.000083735 -0.000019934 0.000049783 5 1 -0.000002615 -0.000005111 0.000018514 6 1 -0.000188172 -0.000319768 -0.000970911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775508 RMS 0.000547410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000979329 RMS 0.000344091 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= -1.87D-04 DEPred=-1.76D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 4.7036D-01 2.0242D-01 Trust test= 1.06D+00 RLast= 6.75D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07944 R2 -0.01487 0.55486 R3 0.11167 -0.00398 0.24704 R4 -0.00202 -0.00289 -0.00093 0.53804 R5 -0.00284 -0.00525 -0.00091 -0.00757 0.53898 R6 -0.04939 0.00077 -0.09372 -0.00080 -0.00092 A1 0.01490 0.02249 0.02156 0.00299 0.00333 A2 -0.00159 -0.00145 -0.00246 0.02599 0.02748 A3 -0.00034 -0.00216 0.00042 -0.00336 -0.00234 A4 -0.00097 -0.00127 -0.00097 -0.00321 -0.00183 A5 -0.01478 0.00018 -0.02820 -0.00007 -0.00014 A6 0.00008 -0.00010 0.00014 -0.00020 -0.00014 D1 -0.00194 0.00071 -0.00356 -0.00069 -0.00063 D2 0.00192 -0.00075 0.00353 0.00075 0.00070 D3 -0.00167 0.00193 -0.00366 0.00143 0.00069 R6 A1 A2 A3 A4 R6 0.06671 A1 -0.00722 0.15624 A2 0.00205 -0.00205 0.07432 A3 -0.00094 0.00097 -0.01779 0.02633 A4 0.00016 0.00013 -0.02000 0.02102 0.02023 A5 0.02050 -0.00328 0.00459 -0.00163 -0.00133 A6 0.00007 -0.00016 -0.00006 -0.00019 0.00095 D1 0.00204 -0.00098 -0.01507 0.00538 0.00568 D2 -0.00206 0.00095 0.01524 -0.00518 -0.00597 D3 0.00277 -0.00145 -0.00463 -0.00948 -0.00678 A5 A6 D1 D2 D3 A5 0.00775 A6 0.00009 0.00164 D1 -0.00061 -0.00029 0.00472 D2 0.00060 0.00009 -0.00456 0.00480 D3 0.00082 -0.00044 0.00142 -0.00143 0.00723 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00021 0.00076 0.00116 0.00262 Eigenvalues --- 0.09397 0.15095 0.26875 0.53236 0.54582 Eigenvalues --- 0.557671000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.70988083D-06 EMin= 1.62357159D-04 Quartic linear search produced a step of 0.07239. Iteration 1 RMS(Cart)= 0.02511458 RMS(Int)= 0.00054086 Iteration 2 RMS(Cart)= 0.00039008 RMS(Int)= 0.00025254 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00025254 Iteration 1 RMS(Cart)= 0.00011827 RMS(Int)= 0.00008262 Iteration 2 RMS(Cart)= 0.00003868 RMS(Int)= 0.00009126 Iteration 3 RMS(Cart)= 0.00001265 RMS(Int)= 0.00009733 Iteration 4 RMS(Cart)= 0.00000414 RMS(Int)= 0.00009958 Iteration 5 RMS(Cart)= 0.00000135 RMS(Int)= 0.00010035 Iteration 6 RMS(Cart)= 0.00000044 RMS(Int)= 0.00010060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.78723 -0.00089 -0.00000 0.00000 0.00000 8.78723 R2 1.81983 0.00001 0.00000 -0.00004 -0.00004 1.81979 R3 1.82434 -0.00098 -0.00182 -0.00109 -0.00209 1.82225 R4 1.82008 -0.00002 -0.00000 0.00003 0.00003 1.82011 R5 1.82009 -0.00003 -0.00000 0.00003 0.00003 1.82012 R6 7.00794 0.00006 0.00267 -0.01671 -0.01321 6.99473 A1 1.83034 -0.00003 -0.00002 0.00058 0.00056 1.83090 A2 1.83824 -0.00012 0.00006 -0.00148 -0.00139 1.83685 A3 2.11194 0.00007 -0.00144 0.01649 0.01505 2.12699 A4 2.14719 0.00005 0.00108 -0.01551 -0.01441 2.13278 A5 2.89197 0.00005 -0.00261 0.04894 0.04656 2.93854 A6 3.12718 0.00001 -0.00104 0.01639 0.01535 3.14253 D1 1.90623 0.00004 0.00073 0.00008 0.00086 1.90708 D2 -1.88364 -0.00004 0.00082 -0.01316 -0.01238 -1.89602 D3 2.52377 0.00002 -0.00103 0.00641 0.00543 2.52920 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.061386 0.001800 NO RMS Displacement 0.025258 0.001200 NO Predicted change in Energy=-2.337524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.140216 -0.235046 -1.060591 2 8 0 0.149286 0.241083 3.555899 3 1 0 0.970183 0.109009 4.042074 4 1 0 -0.327442 0.921016 4.043861 5 1 0 -0.655641 -1.048234 -1.040159 6 1 0 0.001789 -0.008090 -0.134208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.650000 0.000000 3 H 5.233407 0.963162 0.000000 4 H 5.237076 0.963164 1.530748 0.000000 5 H 0.962993 4.840868 5.460001 5.461952 0.000000 6 H 0.964293 3.701450 4.288686 4.292772 1.528025 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.7600850 2.5517253 2.5496336 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.6282287920 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= 78 RedAO= T EigKep= 2.68D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001207 0.010954 0.007100 Rot= 0.999998 -0.001061 -0.000777 -0.001526 Ang= -0.23 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921107372 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0032 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 0.000029506 0.000043459 0.000745978 2 8 -0.000044433 -0.000075944 -0.000800811 3 1 0.000005788 -0.000013026 -0.000010341 4 1 -0.000014401 -0.000001310 -0.000015419 5 1 0.000001280 0.000002619 -0.000001182 6 1 0.000022259 0.000044201 0.000081774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800811 RMS 0.000260148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534141 RMS 0.000169522 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.47D-06 DEPred=-2.34D-06 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 4.7036D-01 1.6978D-01 Trust test= 6.28D-01 RLast= 5.66D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08318 R2 -0.01521 0.55488 R3 0.12014 -0.00473 0.26622 R4 -0.00200 -0.00290 -0.00087 0.53803 R5 -0.00303 -0.00526 -0.00131 -0.00759 0.53893 R6 -0.05293 0.00111 -0.10177 -0.00082 -0.00070 A1 0.01562 0.02244 0.02318 0.00300 0.00333 A2 -0.00047 -0.00156 0.00007 0.02599 0.02739 A3 -0.00089 -0.00210 -0.00082 -0.00335 -0.00228 A4 -0.00213 -0.00120 -0.00354 -0.00324 -0.00184 A5 -0.01675 0.00034 -0.03264 -0.00009 -0.00007 A6 -0.00000 -0.00009 -0.00006 -0.00020 -0.00013 D1 -0.00275 0.00076 -0.00536 -0.00071 -0.00063 D2 0.00275 -0.00079 0.00538 0.00077 0.00071 D3 -0.00204 0.00195 -0.00448 0.00142 0.00070 R6 A1 A2 A3 A4 R6 0.07004 A1 -0.00793 0.15635 A2 0.00099 -0.00180 0.07456 A3 -0.00044 0.00084 -0.01790 0.02638 A4 0.00130 -0.00005 -0.02033 0.02119 0.02048 A5 0.02238 -0.00364 0.00403 -0.00135 -0.00078 A6 0.00015 -0.00018 -0.00008 -0.00018 0.00097 D1 0.00284 -0.00111 -0.01530 0.00550 0.00586 D2 -0.00287 0.00108 0.01548 -0.00530 -0.00615 D3 0.00313 -0.00152 -0.00473 -0.00943 -0.00669 A5 A6 D1 D2 D3 A5 0.00874 A6 0.00013 0.00164 D1 -0.00022 -0.00028 0.00485 D2 0.00020 0.00007 -0.00470 0.00494 D3 0.00100 -0.00043 0.00149 -0.00150 0.00726 ITU= 1 1 0 Eigenvalues --- 0.00016 0.00021 0.00073 0.00135 0.00262 Eigenvalues --- 0.09471 0.15112 0.28787 0.53229 0.54582 Eigenvalues --- 0.557701000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.11130252D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.49338 0.50662 Iteration 1 RMS(Cart)= 0.01822535 RMS(Int)= 0.00028891 Iteration 2 RMS(Cart)= 0.00024550 RMS(Int)= 0.00007095 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007095 Iteration 1 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.78723 -0.00053 -0.00000 0.00000 0.00000 8.78723 R2 1.81979 -0.00000 0.00002 -0.00001 0.00001 1.81981 R3 1.82225 -0.00020 0.00106 -0.00102 0.00001 1.82226 R4 1.82011 0.00000 -0.00002 0.00001 -0.00001 1.82010 R5 1.82012 -0.00000 -0.00001 0.00000 -0.00001 1.82011 R6 6.99473 -0.00030 0.00669 0.00375 0.01041 7.00514 A1 1.83090 0.00000 -0.00029 0.00000 -0.00028 1.83062 A2 1.83685 0.00002 0.00071 -0.00064 -0.00008 1.83677 A3 2.12699 -0.00001 -0.00762 0.01765 0.00994 2.13693 A4 2.13278 -0.00002 0.00730 -0.00256 0.00462 2.13741 A5 2.93854 -0.00012 -0.02359 -0.00936 -0.03293 2.90561 A6 3.14253 -0.00000 -0.00778 0.00758 -0.00020 3.14233 D1 1.90708 -0.00001 -0.00043 -0.02187 -0.02242 1.88466 D2 -1.89602 0.00001 0.00627 0.00558 0.01197 -1.88405 D3 2.52920 -0.00001 -0.00275 0.02749 0.02468 2.55387 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.042977 0.001800 NO RMS Displacement 0.018234 0.001200 NO Predicted change in Energy=-3.468804D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.144796 -0.239722 -1.065871 2 8 0 0.152779 0.245345 3.549176 3 1 0 0.965852 0.101981 4.045192 4 1 0 -0.330322 0.916201 4.043381 5 1 0 -0.656705 -1.053952 -1.017417 6 1 0 0.011151 0.009883 -0.147586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.650000 0.000000 3 H 5.241495 0.963157 0.000000 4 H 5.241664 0.963158 1.530694 0.000000 5 H 0.963000 4.816348 5.440485 5.440561 0.000000 6 H 0.964298 3.706960 4.301084 4.301421 1.527868 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.5207800 2.5521810 2.5501273 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.6291868912 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= 78 RedAO= T EigKep= 2.70D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.003924 -0.003526 -0.007925 Rot= 1.000000 0.000640 -0.000631 -0.000248 Ang= 0.11 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921107819 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0032 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 0.000042401 0.000067130 0.000757137 2 8 -0.000041970 -0.000068957 -0.000789522 3 1 0.000013524 -0.000019714 -0.000015371 4 1 -0.000023674 0.000002918 -0.000016715 5 1 0.000000673 0.000001243 -0.000002696 6 1 0.000009046 0.000017380 0.000067168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789522 RMS 0.000259913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535449 RMS 0.000169128 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.47D-07 DEPred=-3.47D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.07D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08403 R2 -0.01515 0.55487 R3 0.12158 -0.00459 0.26849 R4 -0.00168 -0.00291 -0.00024 0.53808 R5 -0.00269 -0.00529 -0.00062 -0.00754 0.53895 R6 -0.05360 0.00105 -0.10284 -0.00109 -0.00098 A1 0.01588 0.02246 0.02366 0.00308 0.00344 A2 0.00079 -0.00159 0.00249 0.02621 0.02765 A3 -0.00252 -0.00208 -0.00402 -0.00354 -0.00257 A4 -0.00333 -0.00122 -0.00585 -0.00340 -0.00213 A5 -0.01632 0.00030 -0.03157 -0.00006 -0.00007 A6 -0.00000 -0.00009 -0.00005 -0.00019 -0.00013 D1 -0.00299 0.00075 -0.00579 -0.00078 -0.00073 D2 0.00299 -0.00079 0.00580 0.00084 0.00081 D3 -0.00150 0.00195 -0.00337 0.00144 0.00077 R6 A1 A2 A3 A4 R6 0.07055 A1 -0.00816 0.15638 A2 -0.00003 -0.00148 0.07549 A3 0.00102 0.00054 -0.01855 0.02666 A4 0.00239 -0.00023 -0.02083 0.02127 0.02033 A5 0.02196 -0.00359 0.00444 -0.00164 -0.00113 A6 0.00015 -0.00018 -0.00002 -0.00024 0.00090 D1 0.00302 -0.00116 -0.01556 0.00564 0.00592 D2 -0.00306 0.00113 0.01575 -0.00545 -0.00621 D3 0.00259 -0.00146 -0.00471 -0.00931 -0.00651 A5 A6 D1 D2 D3 A5 0.00832 A6 0.00009 0.00163 D1 -0.00040 -0.00030 0.00490 D2 0.00038 0.00009 -0.00474 0.00499 D3 0.00097 -0.00042 0.00150 -0.00151 0.00716 ITU= 0 1 1 0 Eigenvalues --- 0.00016 0.00021 0.00071 0.00114 0.00259 Eigenvalues --- 0.09605 0.15107 0.29162 0.53247 0.54580 Eigenvalues --- 0.557711000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.11384444D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74586 0.25724 -0.00310 Iteration 1 RMS(Cart)= 0.00448199 RMS(Int)= 0.00003053 Iteration 2 RMS(Cart)= 0.00001568 RMS(Int)= 0.00002503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002503 Iteration 1 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000738 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000815 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000869 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.78723 -0.00054 -0.00000 0.00000 -0.00000 8.78723 R2 1.81981 -0.00000 -0.00000 -0.00000 -0.00001 1.81980 R3 1.82226 -0.00022 -0.00001 0.00014 0.00006 1.82232 R4 1.82010 0.00001 0.00000 -0.00001 -0.00001 1.82010 R5 1.82011 0.00001 0.00000 -0.00001 -0.00001 1.82010 R6 7.00514 -0.00029 -0.00269 0.00007 -0.00269 7.00245 A1 1.83062 0.00000 0.00007 -0.00001 0.00007 1.83069 A2 1.83677 0.00003 0.00002 0.00033 0.00037 1.83714 A3 2.13693 -0.00001 -0.00248 0.00033 -0.00214 2.13479 A4 2.13741 -0.00002 -0.00122 -0.00130 -0.00250 2.13490 A5 2.90561 -0.00009 0.00851 -0.00061 0.00787 2.91348 A6 3.14233 -0.00000 0.00010 -0.00070 -0.00060 3.14173 D1 1.88466 -0.00001 0.00570 -0.00107 0.00464 1.88931 D2 -1.88405 0.00001 -0.00308 -0.00202 -0.00512 -1.88917 D3 2.55387 -0.00000 -0.00625 -0.00077 -0.00701 2.54686 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.010241 0.001800 NO RMS Displacement 0.004479 0.001200 NO Predicted change in Energy=-2.858472D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.143882 -0.238387 -1.064487 2 8 0 0.151893 0.243876 3.550970 3 1 0 0.966862 0.103345 4.044673 4 1 0 -0.329367 0.917869 4.042689 5 1 0 -0.655875 -1.052937 -1.022836 6 1 0 0.008328 0.005973 -0.144133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.650000 0.000000 3 H 5.239662 0.963154 0.000000 4 H 5.239712 0.963154 1.530902 0.000000 5 H 0.962998 4.822231 5.445173 5.445202 0.000000 6 H 0.964329 3.705536 4.298182 4.298264 1.527931 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.4936088 2.5521293 2.5500708 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.6289885004 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= 78 RedAO= T EigKep= 2.69D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000695 0.000952 0.002100 Rot= 1.000000 -0.000206 0.000134 0.000006 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921107848 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0032 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 0.000044724 0.000072767 0.000784477 2 8 -0.000053939 -0.000088450 -0.000828126 3 1 -0.000001565 0.000002701 0.000002607 4 1 0.000002709 -0.000000400 0.000002452 5 1 0.000000322 0.000000301 -0.000001205 6 1 0.000007749 0.000013081 0.000039795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828126 RMS 0.000270911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545945 RMS 0.000171842 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.91D-08 DEPred=-2.86D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.33D-02 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07755 R2 -0.01479 0.55485 R3 0.10840 -0.00386 0.24156 R4 -0.00275 -0.00287 -0.00239 0.53806 R5 -0.00362 -0.00526 -0.00251 -0.00757 0.53890 R6 -0.04657 0.00064 -0.08860 0.00027 0.00020 A1 0.01490 0.02252 0.02168 0.00295 0.00336 A2 -0.00404 -0.00152 -0.00741 0.02671 0.02795 A3 -0.00122 -0.00208 -0.00135 -0.00404 -0.00300 A4 -0.00144 -0.00126 -0.00201 -0.00377 -0.00247 A5 -0.01491 0.00020 -0.02866 0.00031 0.00026 A6 0.00031 -0.00010 0.00056 -0.00015 -0.00009 D1 -0.00168 0.00071 -0.00310 -0.00083 -0.00076 D2 0.00165 -0.00074 0.00308 0.00089 0.00084 D3 -0.00094 0.00193 -0.00222 0.00159 0.00093 R6 A1 A2 A3 A4 R6 0.06293 A1 -0.00710 0.15619 A2 0.00633 -0.00196 0.08140 A3 -0.00091 0.00068 -0.02258 0.02908 A4 -0.00021 0.00003 -0.02440 0.02345 0.02218 A5 0.02058 -0.00338 0.00664 -0.00249 -0.00207 A6 -0.00023 -0.00014 0.00007 -0.00023 0.00088 D1 0.00137 -0.00099 -0.01653 0.00640 0.00653 D2 -0.00139 0.00096 0.01669 -0.00620 -0.00680 D3 0.00203 -0.00141 -0.00389 -0.00961 -0.00679 A5 A6 D1 D2 D3 A5 0.00812 A6 0.00001 0.00161 D1 -0.00090 -0.00033 0.00503 D2 0.00089 0.00013 -0.00486 0.00510 D3 0.00086 -0.00045 0.00132 -0.00134 0.00709 ITU= 0 0 1 1 0 Eigenvalues --- 0.00016 0.00022 0.00069 0.00106 0.00255 Eigenvalues --- 0.10638 0.15047 0.25928 0.53268 0.54579 Eigenvalues --- 0.557661000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.95276709D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.73226 0.31417 -0.03980 -0.00663 Iteration 1 RMS(Cart)= 0.00186160 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.78723 -0.00055 0.00000 0.00000 -0.00000 8.78723 R2 1.81980 -0.00000 0.00000 -0.00000 0.00000 1.81980 R3 1.82232 -0.00024 -0.00003 0.00012 0.00010 1.82241 R4 1.82010 -0.00000 0.00000 -0.00000 0.00000 1.82010 R5 1.82010 -0.00000 0.00000 -0.00000 0.00000 1.82010 R6 7.00245 -0.00028 0.00112 -0.00014 0.00098 7.00343 A1 1.83069 0.00000 -0.00003 -0.00000 -0.00003 1.83066 A2 1.83714 -0.00001 -0.00011 0.00007 -0.00004 1.83710 A3 2.13479 0.00000 0.00113 -0.00000 0.00113 2.13592 A4 2.13490 0.00000 0.00079 -0.00001 0.00078 2.13568 A5 2.91348 -0.00009 -0.00333 0.00007 -0.00325 2.91023 A6 3.14173 -0.00000 0.00025 -0.00033 -0.00008 3.14165 D1 1.88931 -0.00000 -0.00228 -0.00008 -0.00236 1.88695 D2 -1.88917 0.00000 0.00184 0.00004 0.00188 -1.88729 D3 2.54686 -0.00001 0.00306 0.00009 0.00315 2.55001 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004233 0.001800 NO RMS Displacement 0.001861 0.001200 NO Predicted change in Energy=-5.966701D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.144287 -0.238930 -1.065068 2 8 0 0.152341 0.244489 3.550212 3 1 0 0.966410 0.102643 4.045023 4 1 0 -0.329732 0.917261 4.042808 5 1 0 -0.656082 -1.053457 -1.020596 6 1 0 0.009309 0.007732 -0.145505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.649999 0.000000 3 H 5.240549 0.963155 0.000000 4 H 5.240378 0.963155 1.530879 0.000000 5 H 0.962998 4.819802 5.443302 5.443187 0.000000 6 H 0.964380 3.706054 4.299486 4.299320 1.527956 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.5020501 2.5521562 2.5500974 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.6287911652 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= 78 RedAO= T EigKep= 2.70D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000298 -0.000379 -0.000884 Rot= 1.000000 0.000084 -0.000064 -0.000012 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921107854 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0032 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 0.000055043 0.000089807 0.000832148 2 8 -0.000052639 -0.000085778 -0.000822570 3 1 -0.000000113 0.000000213 -0.000000018 4 1 -0.000000018 -0.000000276 0.000000034 5 1 0.000000070 -0.000000223 0.000000202 6 1 -0.000002343 -0.000003744 -0.000009796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832148 RMS 0.000277932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562359 RMS 0.000176785 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.67D-09 DEPred=-5.97D-09 R= 9.50D-01 Trust test= 9.50D-01 RLast= 5.70D-03 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08180 R2 -0.01500 0.55486 R3 0.11726 -0.00432 0.26002 R4 -0.00246 -0.00289 -0.00170 0.53804 R5 -0.00329 -0.00527 -0.00174 -0.00760 0.53885 R6 -0.05206 0.00088 -0.10016 0.00009 -0.00002 A1 0.01525 0.02250 0.02236 0.00304 0.00347 A2 -0.00323 -0.00161 -0.00532 0.02684 0.02793 A3 -0.00010 -0.00209 0.00090 -0.00422 -0.00315 A4 -0.00074 -0.00125 -0.00067 -0.00393 -0.00260 A5 -0.01711 0.00031 -0.03331 0.00020 0.00016 A6 0.00024 -0.00010 0.00040 -0.00012 -0.00006 D1 -0.00187 0.00073 -0.00359 -0.00087 -0.00078 D2 0.00180 -0.00076 0.00347 0.00092 0.00085 D3 -0.00197 0.00197 -0.00443 0.00161 0.00098 R6 A1 A2 A3 A4 R6 0.06954 A1 -0.00771 0.15615 A2 0.00637 -0.00158 0.08387 A3 -0.00232 0.00086 -0.02462 0.03036 A4 -0.00119 0.00015 -0.02630 0.02458 0.02318 A5 0.02317 -0.00365 0.00635 -0.00281 -0.00221 A6 -0.00019 -0.00016 0.00016 -0.00024 0.00086 D1 0.00145 -0.00104 -0.01709 0.00678 0.00687 D2 -0.00142 0.00100 0.01723 -0.00656 -0.00712 D3 0.00305 -0.00163 -0.00355 -0.00974 -0.00686 A5 A6 D1 D2 D3 A5 0.00913 A6 0.00004 0.00159 D1 -0.00079 -0.00035 0.00515 D2 0.00079 0.00015 -0.00497 0.00520 D3 0.00121 -0.00045 0.00131 -0.00133 0.00709 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00016 0.00021 0.00069 0.00112 0.00253 Eigenvalues --- 0.11145 0.15095 0.28474 0.53267 0.54579 Eigenvalues --- 0.557691000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-7.05503485D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.62404 0.37596 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00090315 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000030 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 8.78723 -0.00056 0.00000 0.00000 0.00000 8.78723 R2 1.81980 0.00000 -0.00000 -0.00000 -0.00000 1.81980 R3 1.82241 -0.00027 -0.00004 0.00002 -0.00002 1.82240 R4 1.82010 -0.00000 -0.00000 0.00000 -0.00000 1.82010 R5 1.82010 -0.00000 -0.00000 0.00000 -0.00000 1.82010 R6 7.00343 -0.00027 -0.00037 -0.00018 -0.00054 7.00288 A1 1.83066 -0.00000 0.00001 0.00000 0.00002 1.83067 A2 1.83710 -0.00000 0.00002 -0.00002 -0.00000 1.83710 A3 2.13592 0.00000 -0.00043 0.00019 -0.00024 2.13568 A4 2.13568 -0.00000 -0.00029 0.00001 -0.00028 2.13540 A5 2.91023 -0.00009 0.00122 0.00047 0.00169 2.91192 A6 3.14165 0.00000 0.00003 0.00003 0.00006 3.14171 D1 1.88695 -0.00000 0.00089 -0.00006 0.00082 1.88778 D2 -1.88729 0.00000 -0.00071 0.00015 -0.00056 -1.88785 D3 2.55001 -0.00000 -0.00118 0.00034 -0.00085 2.54916 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002224 0.001800 NO RMS Displacement 0.000903 0.001200 YES Predicted change in Energy=-2.169013D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.144113 -0.238664 -1.064827 2 8 0 0.152262 0.244326 3.550515 3 1 0 0.966592 0.102953 4.045033 4 1 0 -0.329596 0.917498 4.042775 5 1 0 -0.655996 -1.053210 -1.021772 6 1 0 0.008809 0.006834 -0.144850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.650000 0.000000 3 H 5.240328 0.963155 0.000000 4 H 5.240106 0.963155 1.530879 0.000000 5 H 0.962998 4.821068 5.444449 5.444251 0.000000 6 H 0.964371 3.705767 4.299036 4.298840 1.527957 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.5307333 2.5521216 2.5500595 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.6287570548 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= 78 RedAO= T EigKep= 2.70D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000159 0.000231 0.000360 Rot= 1.000000 -0.000032 0.000019 -0.000001 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921107854 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0032 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 0.000052605 0.000085838 0.000823061 2 8 -0.000052896 -0.000086199 -0.000822787 3 1 -0.000000031 0.000000270 -0.000000043 4 1 0.000000005 -0.000000155 0.000000048 5 1 0.000000139 -0.000000124 0.000000008 6 1 0.000000179 0.000000370 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823061 RMS 0.000276362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559326 RMS 0.000175834 Search for a local minimum. Step number 7 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 2.51D-10 DEPred=-2.17D-10 R=-1.16D+00 Trust test=-1.16D+00 RLast= 2.24D-03 DXMaxT set to 1.40D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08249 R2 -0.01498 0.55486 R3 0.11874 -0.00430 0.26310 R4 -0.00241 -0.00289 -0.00159 0.53799 R5 -0.00318 -0.00527 -0.00151 -0.00767 0.53878 R6 -0.05308 0.00086 -0.10239 0.00016 -0.00005 A1 0.01521 0.02250 0.02230 0.00310 0.00353 A2 -0.00381 -0.00162 -0.00641 0.02661 0.02758 A3 0.00072 -0.00211 0.00253 -0.00422 -0.00310 A4 -0.00005 -0.00126 0.00069 -0.00391 -0.00253 A5 -0.01737 0.00031 -0.03384 0.00027 0.00019 A6 0.00016 -0.00010 0.00022 -0.00009 -0.00003 D1 -0.00180 0.00073 -0.00347 -0.00082 -0.00072 D2 0.00175 -0.00076 0.00338 0.00087 0.00079 D3 -0.00228 0.00198 -0.00503 0.00169 0.00104 R6 A1 A2 A3 A4 R6 0.07081 A1 -0.00777 0.15610 A2 0.00782 -0.00135 0.08345 A3 -0.00344 0.00093 -0.02527 0.03102 A4 -0.00223 0.00016 -0.02686 0.02516 0.02371 A5 0.02351 -0.00367 0.00699 -0.00306 -0.00250 A6 -0.00015 -0.00019 0.00025 -0.00025 0.00084 D1 0.00121 -0.00109 -0.01700 0.00690 0.00696 D2 -0.00120 0.00105 0.01714 -0.00668 -0.00721 D3 0.00331 -0.00171 -0.00294 -0.00994 -0.00708 A5 A6 D1 D2 D3 A5 0.00927 A6 0.00004 0.00158 D1 -0.00091 -0.00037 0.00512 D2 0.00090 0.00017 -0.00496 0.00518 D3 0.00121 -0.00046 0.00120 -0.00122 0.00703 ITU= -1 0 0 0 1 1 0 Eigenvalues --- 0.00016 0.00021 0.00069 0.00116 0.00253 Eigenvalues --- 0.11203 0.15103 0.28941 0.53250 0.54580 Eigenvalues --- 0.557671000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-4.72580987D-10. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.47698 0.52302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00044678 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.78723 -0.00056 -0.00000 0.00000 -0.00000 8.78723 R2 1.81980 0.00000 0.00000 -0.00000 0.00000 1.81980 R3 1.82240 -0.00027 0.00001 -0.00001 -0.00000 1.82240 R4 1.82010 -0.00000 0.00000 -0.00000 -0.00000 1.82010 R5 1.82010 -0.00000 0.00000 -0.00000 -0.00000 1.82010 R6 7.00288 -0.00027 0.00028 -0.00001 0.00027 7.00316 A1 1.83067 0.00000 -0.00001 0.00000 -0.00001 1.83067 A2 1.83710 -0.00000 0.00000 -0.00000 -0.00000 1.83709 A3 2.13568 0.00000 0.00012 0.00002 0.00015 2.13583 A4 2.13540 -0.00000 0.00015 0.00003 0.00017 2.13557 A5 2.91192 -0.00009 -0.00089 0.00006 -0.00082 2.91110 A6 3.14171 0.00000 -0.00003 0.00003 0.00000 3.14171 D1 1.88778 -0.00000 -0.00043 0.00001 -0.00042 1.88736 D2 -1.88785 0.00000 0.00029 0.00008 0.00038 -1.88747 D3 2.54916 -0.00001 0.00044 0.00008 0.00052 2.54968 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001077 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-2.164107D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.65 -DE/DX = -0.0006 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9644 -DE/DX = -0.0003 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.7058 -DE/DX = -0.0003 ! ! A1 A(5,1,6) 104.8899 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2579 -DE/DX = 0.0 ! ! A3 A(3,2,6) 122.3654 -DE/DX = 0.0 ! ! A4 A(4,2,6) 122.3494 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 166.8407 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0068 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 108.1615 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -108.1657 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 146.0563 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01219861 RMS(Int)= 0.00835080 Iteration 2 RMS(Cart)= 0.00004326 RMS(Int)= 0.00835078 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00835078 Iteration 1 RMS(Cart)= 0.00396089 RMS(Int)= 0.00271887 Iteration 2 RMS(Cart)= 0.00128852 RMS(Int)= 0.00300263 Iteration 3 RMS(Cart)= 0.00041948 RMS(Int)= 0.00320079 Iteration 4 RMS(Cart)= 0.00013659 RMS(Int)= 0.00327409 Iteration 5 RMS(Cart)= 0.00004448 RMS(Int)= 0.00329881 Iteration 6 RMS(Cart)= 0.00001449 RMS(Int)= 0.00330694 Iteration 7 RMS(Cart)= 0.00000472 RMS(Int)= 0.00330960 Iteration 8 RMS(Cart)= 0.00000154 RMS(Int)= 0.00331047 Iteration 9 RMS(Cart)= 0.00000050 RMS(Int)= 0.00331075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.145771 -0.241377 -1.080992 2 8 0 0.154045 0.247294 3.563758 3 1 0 0.968700 0.106181 4.057814 4 1 0 -0.327600 0.920827 4.055732 5 1 0 -0.657786 -1.056131 -1.043793 6 1 0 0.006371 0.002944 -0.145644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.680000 0.000000 3 H 5.269741 0.963155 0.000000 4 H 5.269698 0.963155 1.531028 0.000000 5 H 0.962999 4.856698 5.479308 5.479283 0.000000 6 H 0.978629 3.720374 4.313444 4.313422 1.539291 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.7874237 2.5201769 2.5181294 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.4934811802 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= 78 RedAO= T EigKep= 2.76D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000479 -0.000783 -0.001931 Rot= 1.000000 0.000188 -0.000111 0.000007 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920874116 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 0.002451043 0.003931775 0.013320553 2 8 -0.000058869 -0.000096035 -0.000838538 3 1 -0.000014269 0.000016935 0.000012769 4 1 0.000021099 -0.000005742 0.000012716 5 1 -0.000064089 -0.000101186 0.000424932 6 1 -0.002334915 -0.003745748 -0.012932431 ------------------------------------------------------------------- Cartesian Forces: Max 0.013320553 RMS 0.004634088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009602800 RMS 0.003008925 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 0.08249 R2 -0.01498 0.55486 R3 0.11874 -0.00430 0.26310 R4 -0.00241 -0.00289 -0.00159 0.53799 R5 -0.00318 -0.00527 -0.00151 -0.00767 0.53878 R6 -0.05308 0.00086 -0.10239 0.00016 -0.00005 A1 0.01521 0.02250 0.02230 0.00310 0.00353 A2 -0.00381 -0.00162 -0.00641 0.02661 0.02758 A3 0.00072 -0.00211 0.00253 -0.00422 -0.00310 A4 -0.00005 -0.00126 0.00069 -0.00391 -0.00253 A5 -0.01737 0.00031 -0.03384 0.00027 0.00019 A6 0.00016 -0.00010 0.00022 -0.00009 -0.00003 D1 -0.00180 0.00073 -0.00347 -0.00082 -0.00072 D2 0.00175 -0.00076 0.00338 0.00087 0.00079 D3 -0.00228 0.00198 -0.00503 0.00169 0.00104 R6 A1 A2 A3 A4 R6 0.07081 A1 -0.00777 0.15610 A2 0.00782 -0.00135 0.08345 A3 -0.00344 0.00093 -0.02527 0.03102 A4 -0.00223 0.00016 -0.02686 0.02516 0.02371 A5 0.02351 -0.00367 0.00699 -0.00306 -0.00250 A6 -0.00015 -0.00019 0.00025 -0.00025 0.00084 D1 0.00121 -0.00109 -0.01700 0.00690 0.00696 D2 -0.00120 0.00105 0.01714 -0.00668 -0.00721 D3 0.00331 -0.00171 -0.00294 -0.00994 -0.00708 A5 A6 D1 D2 D3 A5 0.00927 A6 0.00004 0.00158 D1 -0.00091 -0.00037 0.00512 D2 0.00090 0.00017 -0.00496 0.00518 D3 0.00121 -0.00046 0.00120 -0.00122 0.00703 ITU= 0 Eigenvalues --- 0.00016 0.00021 0.00069 0.00116 0.00253 Eigenvalues --- 0.11203 0.15103 0.28913 0.53250 0.54580 Eigenvalues --- 0.557671000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.52292331D-04 EMin= 1.58944624D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02241523 RMS(Int)= 0.00041385 Iteration 2 RMS(Cart)= 0.00038558 RMS(Int)= 0.00014571 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00014571 Iteration 1 RMS(Cart)= 0.00007044 RMS(Int)= 0.00004707 Iteration 2 RMS(Cart)= 0.00002276 RMS(Int)= 0.00005196 Iteration 3 RMS(Cart)= 0.00000735 RMS(Int)= 0.00005535 Iteration 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.00005659 Iteration 5 RMS(Cart)= 0.00000077 RMS(Int)= 0.00005701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.84392 -0.00493 0.00000 0.00000 -0.00000 8.84392 R2 1.81980 0.00014 0.00000 0.00003 0.00003 1.81984 R3 1.84934 -0.00960 0.00000 -0.02577 -0.02531 1.82403 R4 1.82010 -0.00001 0.00000 0.00005 0.00005 1.82015 R5 1.82010 -0.00001 0.00000 0.00006 0.00006 1.82016 R6 7.03049 0.00411 0.00000 0.03818 0.03865 7.06914 A1 1.83067 -0.00076 0.00000 -0.00032 -0.00032 1.83035 A2 1.83735 0.00006 0.00000 -0.00251 -0.00250 1.83485 A3 2.13577 -0.00001 0.00000 0.00026 0.00025 2.13602 A4 2.13574 0.00007 0.00000 0.00522 0.00522 2.14096 A5 2.91988 0.00129 0.00000 -0.03949 -0.03932 2.88057 A6 3.14171 -0.00000 0.00000 0.00351 0.00351 3.14522 D1 1.88786 0.00018 0.00000 -0.00774 -0.00770 1.88015 D2 -1.88797 -0.00018 0.00000 0.00618 0.00615 -1.88182 D3 2.55021 0.00018 0.00000 0.00407 0.00411 2.55432 Item Value Threshold Converged? Maximum Force 0.007256 0.000450 NO RMS Force 0.002669 0.000300 NO Maximum Displacement 0.055971 0.001800 NO RMS Displacement 0.022298 0.001200 NO Predicted change in Energy=-1.765330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.149343 -0.246040 -1.083663 2 8 0 0.153093 0.247548 3.560398 3 1 0 0.965352 0.102047 4.057172 4 1 0 -0.329726 0.915979 4.058207 5 1 0 -0.659980 -1.059564 -1.014174 6 1 0 0.018563 0.019769 -0.171065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.679999 0.000000 3 H 5.271802 0.963182 0.000000 4 H 5.274623 0.963187 1.529612 0.000000 5 H 0.963016 4.826628 5.450651 5.453521 0.000000 6 H 0.965236 3.740828 4.333725 4.337193 1.528468 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.7352718 2.5207495 2.5188828 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.5537731745 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= 78 RedAO= T EigKep= 2.72D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.004033 -0.004809 -0.003984 Rot= 1.000000 0.000374 -0.000206 0.000002 Ang= 0.05 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921060044 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0032 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 0.000238287 0.000363933 0.001634531 2 8 0.000030089 0.000042264 -0.000582321 3 1 0.000083361 -0.000135715 -0.000101108 4 1 -0.000158762 0.000013358 -0.000109593 5 1 -0.000004815 -0.000003533 0.000014353 6 1 -0.000188160 -0.000280307 -0.000855862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634531 RMS 0.000478563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000892495 RMS 0.000322624 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= -1.86D-04 DEPred=-1.77D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-02 DXNew= 2.3518D-01 1.8592D-01 Trust test= 1.05D+00 RLast= 6.20D-02 DXMaxT set to 1.86D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07914 R2 -0.01491 0.55486 R3 0.11146 -0.00414 0.24729 R4 -0.00193 -0.00291 -0.00058 0.53799 R5 -0.00278 -0.00529 -0.00067 -0.00766 0.53878 R6 -0.04920 0.00077 -0.09398 -0.00032 -0.00044 A1 0.01492 0.02250 0.02165 0.00319 0.00360 A2 -0.00089 -0.00171 -0.00021 0.02664 0.02761 A3 -0.00059 -0.00207 -0.00024 -0.00423 -0.00311 A4 -0.00133 -0.00122 -0.00202 -0.00394 -0.00255 A5 -0.01532 0.00025 -0.02943 0.00013 0.00007 A6 0.00003 -0.00010 -0.00004 -0.00010 -0.00004 D1 -0.00216 0.00074 -0.00422 -0.00084 -0.00074 D2 0.00213 -0.00077 0.00419 0.00089 0.00081 D3 -0.00184 0.00196 -0.00411 0.00167 0.00102 R6 A1 A2 A3 A4 R6 0.06640 A1 -0.00738 0.15610 A2 0.00491 -0.00083 0.08353 A3 -0.00214 0.00069 -0.02532 0.03104 A4 -0.00097 -0.00007 -0.02696 0.02521 0.02378 A5 0.02129 -0.00340 0.00610 -0.00267 -0.00213 A6 -0.00003 -0.00022 0.00025 -0.00025 0.00084 D1 0.00155 -0.00117 -0.01714 0.00697 0.00703 D2 -0.00156 0.00113 0.01728 -0.00675 -0.00729 D3 0.00286 -0.00164 -0.00306 -0.00989 -0.00703 A5 A6 D1 D2 D3 A5 0.00832 A6 0.00008 0.00158 D1 -0.00084 -0.00036 0.00517 D2 0.00083 0.00017 -0.00500 0.00523 D3 0.00104 -0.00045 0.00120 -0.00122 0.00700 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00021 0.00069 0.00117 0.00253 Eigenvalues --- 0.11288 0.15071 0.27024 0.53248 0.54580 Eigenvalues --- 0.557691000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.26816923D-06 EMin= 1.59366226D-04 Quartic linear search produced a step of 0.06305. Iteration 1 RMS(Cart)= 0.02477776 RMS(Int)= 0.00057142 Iteration 2 RMS(Cart)= 0.00043199 RMS(Int)= 0.00025506 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00025506 Iteration 1 RMS(Cart)= 0.00011875 RMS(Int)= 0.00008228 Iteration 2 RMS(Cart)= 0.00003876 RMS(Int)= 0.00009088 Iteration 3 RMS(Cart)= 0.00001265 RMS(Int)= 0.00009690 Iteration 4 RMS(Cart)= 0.00000413 RMS(Int)= 0.00009914 Iteration 5 RMS(Cart)= 0.00000135 RMS(Int)= 0.00009989 Iteration 6 RMS(Cart)= 0.00000044 RMS(Int)= 0.00010014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.84392 -0.00083 -0.00000 0.00000 0.00000 8.84392 R2 1.81984 0.00001 0.00000 -0.00005 -0.00005 1.81979 R3 1.82403 -0.00089 -0.00160 -0.00111 -0.00189 1.82214 R4 1.82015 0.00004 0.00000 -0.00005 -0.00005 1.82010 R5 1.82016 0.00003 0.00000 -0.00006 -0.00006 1.82010 R6 7.06914 0.00003 0.00244 -0.01778 -0.01452 7.05462 A1 1.83035 -0.00003 -0.00002 0.00062 0.00060 1.83095 A2 1.83485 0.00023 -0.00016 0.00219 0.00195 1.83681 A3 2.13602 -0.00010 0.00002 -0.00385 -0.00387 2.13214 A4 2.14096 -0.00010 0.00033 -0.00817 -0.00790 2.13306 A5 2.88057 0.00006 -0.00248 0.05004 0.04783 2.92840 A6 3.14522 -0.00001 0.00022 -0.00481 -0.00459 3.14063 D1 1.88015 -0.00004 -0.00049 0.01514 0.01459 1.89474 D2 -1.88182 0.00004 0.00039 -0.01528 -0.01483 -1.89665 D3 2.55432 0.00003 0.00026 -0.01565 -0.01542 2.53890 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.062537 0.001800 NO RMS Displacement 0.024914 0.001200 NO Predicted change in Energy=-2.003600D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.144025 -0.238913 -1.077073 2 8 0 0.152223 0.244980 3.568407 3 1 0 0.969844 0.108070 4.058733 4 1 0 -0.325773 0.923206 4.057485 5 1 0 -0.655906 -1.054047 -1.047267 6 1 0 0.001596 -0.003560 -0.153408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.680000 0.000000 3 H 5.266650 0.963155 0.000000 4 H 5.267565 0.963155 1.530710 0.000000 5 H 0.962992 4.862611 5.483139 5.484251 0.000000 6 H 0.964237 3.733144 4.323435 4.324082 1.528010 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.7173123 2.5196944 2.5176683 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.5557874531 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= 78 RedAO= T EigKep= 2.70D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.005333 0.006658 0.009658 Rot= 1.000000 -0.000721 0.000473 0.000046 Ang= -0.10 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921061308 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0032 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 0.000028504 0.000048161 0.000701766 2 8 -0.000044783 -0.000073456 -0.000778802 3 1 0.000010792 -0.000015210 -0.000009252 4 1 -0.000018860 0.000002612 -0.000009684 5 1 -0.000000524 -0.000000971 0.000001702 6 1 0.000024871 0.000038865 0.000094269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778802 RMS 0.000249605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511037 RMS 0.000162416 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.26D-06 DEPred=-2.00D-06 R= 6.31D-01 TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 3.1267D-01 1.7170D-01 Trust test= 6.31D-01 RLast= 5.72D-02 DXMaxT set to 1.86D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08409 R2 -0.01500 0.55486 R3 0.12298 -0.00435 0.27408 R4 -0.00168 -0.00291 -0.00008 0.53789 R5 -0.00257 -0.00529 -0.00024 -0.00775 0.53871 R6 -0.05368 0.00085 -0.10449 -0.00063 -0.00070 A1 0.01541 0.02250 0.02279 0.00320 0.00361 A2 0.00027 -0.00173 0.00205 0.02598 0.02707 A3 -0.00173 -0.00204 -0.00264 -0.00388 -0.00282 A4 -0.00250 -0.00120 -0.00448 -0.00358 -0.00226 A5 -0.01755 0.00029 -0.03464 -0.00004 -0.00008 A6 0.00006 -0.00010 0.00003 -0.00008 -0.00002 D1 -0.00298 0.00076 -0.00601 -0.00068 -0.00061 D2 0.00297 -0.00079 0.00601 0.00073 0.00068 D3 -0.00184 0.00196 -0.00415 0.00159 0.00096 R6 A1 A2 A3 A4 R6 0.07039 A1 -0.00784 0.15614 A2 0.00333 -0.00082 0.07959 A3 -0.00079 0.00064 -0.02314 0.02988 A4 0.00040 -0.00013 -0.02480 0.02406 0.02265 A5 0.02327 -0.00364 0.00519 -0.00194 -0.00139 A6 -0.00004 -0.00021 0.00036 -0.00032 0.00077 D1 0.00244 -0.00122 -0.01616 0.00647 0.00655 D2 -0.00248 0.00118 0.01627 -0.00623 -0.00678 D3 0.00279 -0.00165 -0.00353 -0.00961 -0.00676 A5 A6 D1 D2 D3 A5 0.00927 A6 0.00008 0.00158 D1 -0.00037 -0.00040 0.00497 D2 0.00035 0.00020 -0.00480 0.00502 D3 0.00099 -0.00044 0.00133 -0.00136 0.00695 ITU= 1 1 0 Eigenvalues --- 0.00016 0.00022 0.00069 0.00128 0.00253 Eigenvalues --- 0.10637 0.15118 0.29580 0.53208 0.54580 Eigenvalues --- 0.557681000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.08073790D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.28690 0.71310 Iteration 1 RMS(Cart)= 0.01535728 RMS(Int)= 0.00022127 Iteration 2 RMS(Cart)= 0.00017563 RMS(Int)= 0.00009768 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009768 Iteration 1 RMS(Cart)= 0.00004501 RMS(Int)= 0.00003055 Iteration 2 RMS(Cart)= 0.00001461 RMS(Int)= 0.00003373 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00003594 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00003676 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00003704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.84392 -0.00051 -0.00000 0.00000 0.00000 8.84392 R2 1.81979 0.00000 0.00003 -0.00001 0.00002 1.81981 R3 1.82214 -0.00019 0.00135 -0.00110 -0.00006 1.82209 R4 1.82010 0.00001 0.00004 -0.00004 -0.00000 1.82010 R5 1.82010 0.00001 0.00004 -0.00004 -0.00000 1.82010 R6 7.05462 -0.00029 0.01036 -0.00096 0.00909 7.06371 A1 1.83095 -0.00000 -0.00043 0.00017 -0.00026 1.83070 A2 1.83681 0.00002 -0.00139 0.00161 0.00016 1.83697 A3 2.13214 -0.00001 0.00276 0.00471 0.00742 2.13956 A4 2.13306 -0.00001 0.00563 0.00014 0.00572 2.13878 A5 2.92840 -0.00011 -0.03411 0.00664 -0.02757 2.90083 A6 3.14063 0.00000 0.00328 -0.00245 0.00083 3.14145 D1 1.89474 -0.00001 -0.01041 -0.00582 -0.01625 1.87849 D2 -1.89665 0.00001 0.01057 0.00457 0.01517 -1.88148 D3 2.53890 -0.00001 0.01100 0.01124 0.02224 2.56113 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.036243 0.001800 NO RMS Displacement 0.015395 0.001200 NO Predicted change in Energy=-2.591117D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.147310 -0.243337 -1.081556 2 8 0 0.155301 0.249218 3.562604 3 1 0 0.966584 0.102925 4.060684 4 1 0 -0.329089 0.918141 4.058158 5 1 0 -0.658185 -1.057906 -1.028088 6 1 0 0.010658 0.010697 -0.164926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.680000 0.000000 3 H 5.272882 0.963154 0.000000 4 H 5.272450 0.963154 1.530801 0.000000 5 H 0.963003 4.841982 5.466535 5.466531 0.000000 6 H 0.964208 3.737953 4.333368 4.332819 1.527846 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.5664003 2.5200367 2.5180243 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.5565331269 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= 78 RedAO= T EigKep= 2.71D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002564 -0.003311 -0.006792 Rot= 1.000000 0.000628 -0.000479 -0.000087 Ang= 0.09 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921061661 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0032 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 0.000030683 0.000051179 0.000682487 2 8 -0.000047909 -0.000078050 -0.000784949 3 1 0.000003465 -0.000005746 -0.000004639 4 1 -0.000007022 0.000000395 -0.000004258 5 1 0.000001021 0.000001329 -0.000002633 6 1 0.000019762 0.000030893 0.000113993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784949 RMS 0.000248145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000501466 RMS 0.000159174 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.54D-07 DEPred=-2.59D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.38D-02 DXMaxT set to 1.86D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08567 R2 -0.01517 0.55487 R3 0.12614 -0.00472 0.28023 R4 -0.00198 -0.00289 -0.00078 0.53781 R5 -0.00282 -0.00527 -0.00082 -0.00781 0.53866 R6 -0.05514 0.00101 -0.10738 -0.00043 -0.00054 A1 0.01582 0.02247 0.02368 0.00313 0.00355 A2 -0.00069 -0.00165 -0.00030 0.02545 0.02662 A3 -0.00136 -0.00207 -0.00166 -0.00354 -0.00253 A4 -0.00206 -0.00122 -0.00337 -0.00325 -0.00198 A5 -0.01748 0.00033 -0.03426 -0.00003 -0.00006 A6 0.00010 -0.00011 0.00012 -0.00007 -0.00001 D1 -0.00275 0.00075 -0.00540 -0.00052 -0.00047 D2 0.00273 -0.00078 0.00538 0.00056 0.00054 D3 -0.00195 0.00197 -0.00441 0.00154 0.00091 R6 A1 A2 A3 A4 R6 0.07173 A1 -0.00823 0.15619 A2 0.00383 -0.00111 0.07613 A3 -0.00096 0.00073 -0.02108 0.02869 A4 0.00019 -0.00002 -0.02278 0.02288 0.02149 A5 0.02320 -0.00378 0.00505 -0.00194 -0.00140 A6 -0.00007 -0.00019 0.00043 -0.00036 0.00073 D1 0.00231 -0.00117 -0.01518 0.00590 0.00598 D2 -0.00235 0.00114 0.01526 -0.00564 -0.00620 D3 0.00287 -0.00169 -0.00388 -0.00941 -0.00656 A5 A6 D1 D2 D3 A5 0.00884 A6 0.00010 0.00158 D1 -0.00041 -0.00042 0.00469 D2 0.00039 0.00022 -0.00451 0.00472 D3 0.00097 -0.00043 0.00142 -0.00146 0.00691 ITU= 0 1 1 0 Eigenvalues --- 0.00016 0.00020 0.00069 0.00108 0.00253 Eigenvalues --- 0.10020 0.15110 0.30372 0.53180 0.54579 Eigenvalues --- 0.557671000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.09663502D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01314 0.04856 -0.06169 Iteration 1 RMS(Cart)= 0.00143830 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 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 8.84392 -0.00050 0.00000 0.00000 -0.00000 8.84392 R2 1.81981 -0.00000 -0.00000 0.00000 -0.00000 1.81981 R3 1.82209 -0.00017 -0.00012 0.00033 0.00021 1.82230 R4 1.82010 0.00000 -0.00000 0.00000 -0.00000 1.82010 R5 1.82010 0.00000 -0.00000 0.00000 -0.00000 1.82010 R6 7.06371 -0.00030 -0.00078 -0.00037 -0.00115 7.06256 A1 1.83070 0.00000 0.00003 -0.00003 0.00001 1.83071 A2 1.83697 0.00001 0.00012 -0.00004 0.00009 1.83706 A3 2.13956 -0.00000 -0.00014 -0.00010 -0.00024 2.13933 A4 2.13878 -0.00001 -0.00041 0.00027 -0.00013 2.13864 A5 2.90083 -0.00010 0.00259 0.00015 0.00273 2.90356 A6 3.14145 0.00000 -0.00027 0.00060 0.00033 3.14178 D1 1.87849 -0.00001 0.00069 0.00067 0.00136 1.87985 D2 -1.88148 0.00001 -0.00072 0.00089 0.00017 -1.88131 D3 2.56113 -0.00001 -0.00066 0.00016 -0.00050 2.56063 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003613 0.001800 NO RMS Displacement 0.001438 0.001200 NO Predicted change in Energy=-1.855134D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.147000 -0.242969 -1.081248 2 8 0 0.155329 0.249172 3.562973 3 1 0 0.966904 0.103481 4.060752 4 1 0 -0.329076 0.918306 4.058227 5 1 0 -0.658292 -1.057418 -1.030000 6 1 0 0.010093 0.009166 -0.163828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.680000 0.000000 3 H 5.272663 0.963153 0.000000 4 H 5.272183 0.963153 1.530853 0.000000 5 H 0.963002 4.844023 5.468519 5.468265 0.000000 6 H 0.964318 3.737345 4.332604 4.332126 1.527937 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.6434048 2.5199696 2.5179464 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.5558776004 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= 78 RedAO= T EigKep= 2.71D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000337 0.000369 0.000447 Rot= 1.000000 -0.000031 0.000022 0.000005 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921061683 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0032 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 0.000049725 0.000081124 0.000784073 2 8 -0.000051373 -0.000083591 -0.000793603 3 1 -0.000000117 -0.000000009 -0.000000422 4 1 -0.000000189 -0.000000365 -0.000000246 5 1 0.000000175 -0.000000010 -0.000000396 6 1 0.000001778 0.000002851 0.000010595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793603 RMS 0.000264930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536761 RMS 0.000168678 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.13D-08 DEPred=-1.86D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.34D-03 DXMaxT set to 1.86D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08058 R2 -0.01511 0.55488 R3 0.11564 -0.00461 0.25864 R4 -0.00147 -0.00290 0.00025 0.53783 R5 -0.00243 -0.00528 -0.00003 -0.00779 0.53868 R6 -0.05005 0.00094 -0.09685 -0.00101 -0.00100 A1 0.01528 0.02248 0.02254 0.00319 0.00360 A2 0.00095 -0.00166 0.00299 0.02533 0.02652 A3 -0.00157 -0.00208 -0.00207 -0.00336 -0.00238 A4 -0.00251 -0.00123 -0.00425 -0.00311 -0.00186 A5 -0.01642 0.00034 -0.03209 -0.00027 -0.00026 A6 -0.00012 -0.00010 -0.00033 -0.00007 -0.00002 D1 -0.00275 0.00074 -0.00538 -0.00048 -0.00044 D2 0.00270 -0.00077 0.00529 0.00052 0.00050 D3 -0.00182 0.00198 -0.00414 0.00147 0.00086 R6 A1 A2 A3 A4 R6 0.06663 A1 -0.00771 0.15611 A2 0.00173 -0.00094 0.07419 A3 -0.00052 0.00074 -0.01953 0.02766 A4 0.00086 -0.00004 -0.02143 0.02194 0.02064 A5 0.02207 -0.00367 0.00396 -0.00151 -0.00092 A6 0.00017 -0.00021 0.00042 -0.00036 0.00073 D1 0.00242 -0.00117 -0.01464 0.00547 0.00561 D2 -0.00243 0.00113 0.01469 -0.00519 -0.00580 D3 0.00269 -0.00168 -0.00428 -0.00920 -0.00635 A5 A6 D1 D2 D3 A5 0.00852 A6 0.00016 0.00157 D1 -0.00024 -0.00041 0.00452 D2 0.00021 0.00021 -0.00433 0.00453 D3 0.00088 -0.00042 0.00151 -0.00155 0.00687 ITU= 0 0 1 1 0 Eigenvalues --- 0.00016 0.00019 0.00068 0.00101 0.00252 Eigenvalues --- 0.09602 0.15076 0.27920 0.53177 0.54579 Eigenvalues --- 0.557681000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.33655330D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.22348 -0.23868 0.01090 0.00429 Iteration 1 RMS(Cart)= 0.00044827 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000080 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.84392 -0.00054 -0.00000 0.00000 0.00000 8.84392 R2 1.81981 -0.00000 -0.00000 -0.00000 -0.00000 1.81981 R3 1.82230 -0.00025 0.00006 -0.00004 0.00002 1.82232 R4 1.82010 -0.00000 -0.00000 -0.00000 -0.00000 1.82009 R5 1.82010 -0.00000 -0.00000 -0.00000 -0.00000 1.82009 R6 7.06256 -0.00026 -0.00033 0.00003 -0.00030 7.06225 A1 1.83071 0.00000 0.00000 0.00000 0.00001 1.83071 A2 1.83706 -0.00000 0.00001 -0.00000 0.00001 1.83706 A3 2.13933 0.00000 -0.00015 -0.00005 -0.00020 2.13913 A4 2.13864 -0.00000 -0.00008 0.00007 -0.00002 2.13863 A5 2.90356 -0.00009 0.00082 0.00001 0.00083 2.90439 A6 3.14178 0.00000 0.00008 -0.00010 -0.00002 3.14176 D1 1.87985 -0.00001 0.00049 0.00003 0.00052 1.88037 D2 -1.88131 0.00001 -0.00013 0.00004 -0.00008 -1.88139 D3 2.56063 -0.00001 -0.00038 -0.00001 -0.00039 2.56024 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001103 0.001800 YES RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-1.375524D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.68 -DE/DX = -0.0005 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9643 -DE/DX = -0.0002 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.7373 -DE/DX = -0.0003 ! ! A1 A(5,1,6) 104.8918 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2556 -DE/DX = 0.0 ! ! A3 A(3,2,6) 122.5744 -DE/DX = 0.0 ! ! A4 A(4,2,6) 122.5353 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 166.3618 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0109 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 107.7076 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -107.7909 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 146.7132 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01226039 RMS(Int)= 0.00834456 Iteration 2 RMS(Cart)= 0.00004453 RMS(Int)= 0.00834454 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00834454 Iteration 1 RMS(Cart)= 0.00397477 RMS(Int)= 0.00271287 Iteration 2 RMS(Cart)= 0.00129113 RMS(Int)= 0.00299580 Iteration 3 RMS(Cart)= 0.00041972 RMS(Int)= 0.00319308 Iteration 4 RMS(Cart)= 0.00013648 RMS(Int)= 0.00326594 Iteration 5 RMS(Cart)= 0.00004438 RMS(Int)= 0.00329047 Iteration 6 RMS(Cart)= 0.00001443 RMS(Int)= 0.00329853 Iteration 7 RMS(Cart)= 0.00000469 RMS(Int)= 0.00330116 Iteration 8 RMS(Cart)= 0.00000153 RMS(Int)= 0.00330202 Iteration 9 RMS(Cart)= 0.00000050 RMS(Int)= 0.00330230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.148419 -0.245416 -1.097149 2 8 0 0.157007 0.252007 3.576541 3 1 0 0.969219 0.107043 4.073492 4 1 0 -0.326942 0.921872 4.071250 5 1 0 -0.660041 -1.060095 -1.053372 6 1 0 0.007133 0.004326 -0.163887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.710000 0.000000 3 H 5.301780 0.963153 0.000000 4 H 5.301584 0.963153 1.531008 0.000000 5 H 0.963003 4.881114 5.504673 5.504625 0.000000 6 H 0.978542 3.751615 4.346441 4.346250 1.539251 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.9338423 2.4885844 2.4865714 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.4215183453 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= 78 RedAO= T EigKep= 2.78D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000241 -0.000528 -0.001542 Rot= 1.000000 0.000155 -0.000081 0.000017 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920830684 A.U. after 8 cycles NFock= 8 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 0.002488141 0.003990962 0.013225196 2 8 -0.000057958 -0.000094473 -0.000811684 3 1 -0.000014470 0.000017217 0.000012917 4 1 0.000021463 -0.000005798 0.000012894 5 1 -0.000062224 -0.000098336 0.000424531 6 1 -0.002374952 -0.003809571 -0.012863854 ------------------------------------------------------------------- Cartesian Forces: Max 0.013225196 RMS 0.004615930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009580107 RMS 0.002999314 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 0.08058 R2 -0.01511 0.55488 R3 0.11564 -0.00461 0.25864 R4 -0.00147 -0.00290 0.00025 0.53783 R5 -0.00243 -0.00528 -0.00003 -0.00779 0.53868 R6 -0.05005 0.00094 -0.09685 -0.00101 -0.00100 A1 0.01528 0.02248 0.02254 0.00319 0.00360 A2 0.00095 -0.00166 0.00299 0.02533 0.02652 A3 -0.00157 -0.00208 -0.00207 -0.00336 -0.00238 A4 -0.00251 -0.00123 -0.00425 -0.00311 -0.00186 A5 -0.01642 0.00034 -0.03209 -0.00027 -0.00026 A6 -0.00012 -0.00010 -0.00033 -0.00007 -0.00002 D1 -0.00275 0.00074 -0.00538 -0.00048 -0.00044 D2 0.00270 -0.00077 0.00529 0.00052 0.00050 D3 -0.00182 0.00198 -0.00414 0.00147 0.00086 R6 A1 A2 A3 A4 R6 0.06663 A1 -0.00771 0.15611 A2 0.00173 -0.00094 0.07419 A3 -0.00052 0.00074 -0.01953 0.02766 A4 0.00086 -0.00004 -0.02143 0.02194 0.02064 A5 0.02207 -0.00367 0.00396 -0.00151 -0.00092 A6 0.00017 -0.00021 0.00042 -0.00036 0.00073 D1 0.00242 -0.00117 -0.01464 0.00547 0.00561 D2 -0.00243 0.00113 0.01469 -0.00519 -0.00580 D3 0.00269 -0.00168 -0.00428 -0.00920 -0.00635 A5 A6 D1 D2 D3 A5 0.00852 A6 0.00016 0.00157 D1 -0.00024 -0.00041 0.00452 D2 0.00021 0.00021 -0.00433 0.00453 D3 0.00088 -0.00042 0.00151 -0.00155 0.00687 ITU= 0 Eigenvalues --- 0.00016 0.00019 0.00068 0.00101 0.00252 Eigenvalues --- 0.09603 0.15076 0.27883 0.53177 0.54579 Eigenvalues --- 0.557681000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.61330122D-04 EMin= 1.58204651D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01721686 RMS(Int)= 0.00024036 Iteration 2 RMS(Cart)= 0.00023464 RMS(Int)= 0.00006996 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006996 Iteration 1 RMS(Cart)= 0.00003359 RMS(Int)= 0.00002251 Iteration 2 RMS(Cart)= 0.00001086 RMS(Int)= 0.00002485 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00002648 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00002707 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00002727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.90061 -0.00489 0.00000 0.00000 0.00000 8.90061 R2 1.81981 0.00014 0.00000 -0.00001 -0.00001 1.81980 R3 1.84918 -0.00958 0.00000 -0.02654 -0.02632 1.82286 R4 1.82009 -0.00001 0.00000 -0.00002 -0.00002 1.82008 R5 1.82009 -0.00001 0.00000 -0.00003 -0.00003 1.82007 R6 7.08952 0.00409 0.00000 0.03546 0.03569 7.12521 A1 1.83072 -0.00076 0.00000 0.00000 0.00000 1.83072 A2 1.83732 0.00006 0.00000 0.00107 0.00108 1.83840 A3 2.13907 -0.00001 0.00000 0.00437 0.00436 2.14343 A4 2.13880 0.00007 0.00000 -0.00148 -0.00148 2.13732 A5 2.91343 0.00132 0.00000 -0.02797 -0.02789 2.88554 A6 3.14176 -0.00000 0.00000 -0.00550 -0.00550 3.13626 D1 1.88088 0.00018 0.00000 -0.01152 -0.01150 1.86939 D2 -1.88190 -0.00018 0.00000 0.00253 0.00251 -1.87939 D3 2.56078 0.00019 0.00000 0.00777 0.00780 2.56858 Item Value Threshold Converged? Maximum Force 0.007260 0.000450 NO RMS Force 0.002665 0.000300 NO Maximum Displacement 0.041709 0.001800 NO RMS Displacement 0.017157 0.001200 NO Predicted change in Energy=-1.811034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.150452 -0.248685 -1.098146 2 8 0 0.157995 0.252331 3.574962 3 1 0 0.966584 0.101804 4.076132 4 1 0 -0.328333 0.919742 4.070627 5 1 0 -0.659370 -1.063482 -1.031301 6 1 0 0.011535 0.018028 -0.185398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.710000 0.000000 3 H 5.305069 0.963144 0.000000 4 H 5.302176 0.963138 1.531620 0.000000 5 H 0.962996 4.859743 5.485206 5.483833 0.000000 6 H 0.964616 3.770499 4.368040 4.363754 1.528178 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.0698552 2.4889312 2.4869890 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.4836644362 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= 78 RedAO= T EigKep= 2.73D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001854 -0.003295 -0.001699 Rot= 1.000000 0.000266 -0.000230 -0.000049 Ang= 0.04 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921016629 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0032 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 0.000117444 0.000211449 0.001059907 2 8 -0.000089415 -0.000142159 -0.000903023 3 1 -0.000062775 0.000082945 0.000062186 4 1 0.000100304 -0.000018112 0.000072519 5 1 -0.000005020 -0.000012644 0.000015868 6 1 -0.000060538 -0.000121478 -0.000307458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059907 RMS 0.000347154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627950 RMS 0.000212666 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= -1.86D-04 DEPred=-1.81D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.47D-02 DXNew= 3.1267D-01 1.6420D-01 Trust test= 1.03D+00 RLast= 5.47D-02 DXMaxT set to 1.86D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07944 R2 -0.01494 0.55487 R3 0.11273 -0.00423 0.25138 R4 -0.00188 -0.00289 -0.00061 0.53783 R5 -0.00274 -0.00527 -0.00070 -0.00779 0.53868 R6 -0.04927 0.00078 -0.09471 -0.00061 -0.00069 A1 0.01496 0.02251 0.02178 0.00312 0.00355 A2 -0.00067 -0.00162 -0.00047 0.02534 0.02653 A3 -0.00075 -0.00210 -0.00031 -0.00336 -0.00238 A4 -0.00153 -0.00126 -0.00216 -0.00311 -0.00186 A5 -0.01592 0.00028 -0.03086 -0.00014 -0.00016 A6 0.00003 -0.00010 -0.00000 -0.00007 -0.00002 D1 -0.00234 0.00072 -0.00448 -0.00047 -0.00042 D2 0.00232 -0.00076 0.00446 0.00050 0.00049 D3 -0.00190 0.00197 -0.00428 0.00149 0.00087 R6 A1 A2 A3 A4 R6 0.06620 A1 -0.00746 0.15604 A2 0.00335 -0.00122 0.07430 A3 -0.00133 0.00088 -0.01957 0.02768 A4 -0.00010 0.00013 -0.02145 0.02194 0.02062 A5 0.02169 -0.00355 0.00447 -0.00178 -0.00124 A6 0.00002 -0.00019 0.00041 -0.00036 0.00073 D1 0.00202 -0.00109 -0.01459 0.00544 0.00557 D2 -0.00206 0.00106 0.01463 -0.00516 -0.00576 D3 0.00278 -0.00169 -0.00421 -0.00923 -0.00639 A5 A6 D1 D2 D3 A5 0.00832 A6 0.00011 0.00157 D1 -0.00037 -0.00041 0.00449 D2 0.00034 0.00022 -0.00430 0.00450 D3 0.00090 -0.00043 0.00150 -0.00154 0.00688 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00020 0.00069 0.00102 0.00252 Eigenvalues --- 0.09613 0.15072 0.27336 0.53178 0.54579 Eigenvalues --- 0.557651000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.85273895D-07 EMin= 1.58655278D-04 Quartic linear search produced a step of 0.02216. Iteration 1 RMS(Cart)= 0.01250054 RMS(Int)= 0.00015074 Iteration 2 RMS(Cart)= 0.00012010 RMS(Int)= 0.00006388 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006388 Iteration 1 RMS(Cart)= 0.00003055 RMS(Int)= 0.00002085 Iteration 2 RMS(Cart)= 0.00000994 RMS(Int)= 0.00002303 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00002454 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00002510 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00002529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.90061 -0.00063 0.00000 0.00000 0.00000 8.90061 R2 1.81980 0.00001 -0.00000 0.00001 0.00001 1.81980 R3 1.82286 -0.00048 -0.00058 -0.00035 -0.00073 1.82213 R4 1.82008 -0.00003 -0.00000 0.00002 0.00001 1.82009 R5 1.82007 -0.00003 -0.00000 0.00003 0.00003 1.82009 R6 7.12521 -0.00015 0.00079 -0.00869 -0.00769 7.11752 A1 1.83072 -0.00003 0.00000 0.00015 0.00015 1.83088 A2 1.83840 -0.00014 0.00002 -0.00141 -0.00138 1.83702 A3 2.14343 0.00006 0.00010 -0.00206 -0.00196 2.14147 A4 2.13732 0.00007 -0.00003 0.00153 0.00150 2.13882 A5 2.88554 -0.00004 -0.00062 0.02433 0.02378 2.90932 A6 3.13626 0.00001 -0.00012 0.00700 0.00687 3.14314 D1 1.86939 0.00003 -0.00025 0.01112 0.01087 1.88026 D2 -1.87939 -0.00003 0.00006 0.00091 0.00096 -1.87844 D3 2.56858 -0.00000 0.00017 -0.00388 -0.00370 2.56488 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.031728 0.001800 NO RMS Displacement 0.012543 0.001200 NO Predicted change in Energy=-4.377868D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.148479 -0.244985 -1.095645 2 8 0 0.158005 0.252371 3.577984 3 1 0 0.968900 0.107112 4.076993 4 1 0 -0.327770 0.920790 4.072856 5 1 0 -0.660395 -1.059262 -1.048090 6 1 0 0.007699 0.003713 -0.177223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.710000 0.000000 3 H 5.303649 0.963151 0.000000 4 H 5.301375 0.963151 1.530830 0.000000 5 H 0.962999 4.877573 5.502864 5.500486 0.000000 6 H 0.964231 3.766431 4.362677 4.360819 1.527965 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.9842416 2.4881577 2.4861462 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.4835237506 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= 78 RedAO= T EigKep= 2.73D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.002037 0.003894 0.003652 Rot= 1.000000 -0.000281 0.000144 -0.000040 Ang= -0.04 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921016955 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0032 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 0.000036671 0.000059379 0.000708446 2 8 -0.000052343 -0.000084471 -0.000768803 3 1 0.000000088 0.000000389 -0.000001183 4 1 0.000000458 0.000000363 0.000000098 5 1 -0.000000518 -0.000001469 0.000000307 6 1 0.000015645 0.000025809 0.000061135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768803 RMS 0.000248591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503887 RMS 0.000158990 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.26D-07 DEPred=-4.38D-07 R= 7.45D-01 Trust test= 7.45D-01 RLast= 2.85D-02 DXMaxT set to 1.86D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08322 R2 -0.01497 0.55483 R3 0.12074 -0.00426 0.26829 R4 -0.00165 -0.00280 -0.00023 0.53766 R5 -0.00252 -0.00521 -0.00030 -0.00791 0.53859 R6 -0.05452 0.00100 -0.10600 -0.00127 -0.00125 A1 0.01540 0.02255 0.02267 0.00305 0.00351 A2 0.00058 -0.00129 0.00182 0.02468 0.02607 A3 -0.00155 -0.00222 -0.00188 -0.00314 -0.00223 A4 -0.00236 -0.00142 -0.00372 -0.00280 -0.00164 A5 -0.01833 0.00037 -0.03605 -0.00041 -0.00040 A6 -0.00001 -0.00014 -0.00006 -0.00000 0.00003 D1 -0.00287 0.00067 -0.00553 -0.00037 -0.00036 D2 0.00282 -0.00070 0.00545 0.00040 0.00041 D3 -0.00224 0.00200 -0.00504 0.00144 0.00082 R6 A1 A2 A3 A4 R6 0.07277 A1 -0.00825 0.15604 A2 0.00028 -0.00143 0.07183 A3 0.00024 0.00091 -0.01879 0.02746 A4 0.00168 0.00020 -0.02032 0.02161 0.02012 A5 0.02474 -0.00391 0.00318 -0.00110 -0.00047 A6 0.00021 -0.00016 0.00068 -0.00045 0.00060 D1 0.00299 -0.00109 -0.01426 0.00537 0.00543 D2 -0.00300 0.00105 0.01426 -0.00507 -0.00561 D3 0.00319 -0.00175 -0.00446 -0.00911 -0.00625 A5 A6 D1 D2 D3 A5 0.00973 A6 0.00019 0.00154 D1 0.00005 -0.00046 0.00448 D2 -0.00007 0.00026 -0.00427 0.00446 D3 0.00109 -0.00041 0.00157 -0.00161 0.00690 ITU= 0 1 0 Eigenvalues --- 0.00016 0.00020 0.00070 0.00113 0.00246 Eigenvalues --- 0.09291 0.15109 0.29710 0.53143 0.54578 Eigenvalues --- 0.557561000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.42597280D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.29472 0.70528 Iteration 1 RMS(Cart)= 0.00902309 RMS(Int)= 0.00006977 Iteration 2 RMS(Cart)= 0.00005846 RMS(Int)= 0.00001762 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001762 Iteration 1 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.90061 -0.00050 -0.00000 0.00000 0.00000 8.90061 R2 1.81980 0.00000 -0.00000 0.00002 0.00001 1.81982 R3 1.82213 -0.00020 0.00051 -0.00036 0.00011 1.82224 R4 1.82009 -0.00000 -0.00001 0.00001 0.00000 1.82009 R5 1.82009 0.00000 -0.00002 0.00002 0.00000 1.82010 R6 7.11752 -0.00027 0.00542 0.00033 0.00570 7.12322 A1 1.83088 -0.00000 -0.00011 -0.00005 -0.00016 1.83072 A2 1.83702 -0.00000 0.00097 -0.00109 -0.00014 1.83688 A3 2.14147 -0.00000 0.00138 0.00073 0.00210 2.14357 A4 2.13882 -0.00000 -0.00106 0.00458 0.00350 2.14232 A5 2.90932 -0.00010 -0.01677 0.00008 -0.01670 2.89262 A6 3.14314 -0.00000 -0.00485 0.00374 -0.00111 3.14202 D1 1.88026 -0.00001 -0.00767 -0.00130 -0.00899 1.87127 D2 -1.87844 0.00001 -0.00068 0.00637 0.00571 -1.87272 D3 2.56488 -0.00001 0.00261 0.00644 0.00904 2.57392 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.022116 0.001800 NO RMS Displacement 0.009028 0.001200 NO Predicted change in Energy=-6.959030D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.150122 -0.247771 -1.098037 2 8 0 0.158700 0.254318 3.574932 3 1 0 0.966982 0.103793 4.076615 4 1 0 -0.328960 0.918482 4.073668 5 1 0 -0.661032 -1.061743 -1.036387 6 1 0 0.012390 0.012660 -0.183915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.710001 0.000000 3 H 5.305520 0.963153 0.000000 4 H 5.304589 0.963153 1.530750 0.000000 5 H 0.963006 4.865002 5.491056 5.490376 0.000000 6 H 0.964289 3.769448 4.367113 4.366240 1.527923 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.7250381 2.4884595 2.4864809 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.4839251371 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= 78 RedAO= T EigKep= 2.73D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001471 -0.002332 -0.003596 Rot= 1.000000 0.000351 -0.000167 0.000048 Ang= 0.04 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.921017029 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0032 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 0.000051877 0.000084582 0.000766806 2 8 -0.000045889 -0.000073915 -0.000752625 3 1 0.000005635 -0.000008721 -0.000007778 4 1 -0.000010157 0.000000862 -0.000007627 5 1 0.000000038 -0.000000370 -0.000000438 6 1 -0.000001504 -0.000002438 0.000001662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766806 RMS 0.000255190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522276 RMS 0.000164096 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.38D-08 DEPred=-6.96D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.29D-02 DXMaxT set to 1.86D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08328 R2 -0.01494 0.55479 R3 0.12126 -0.00424 0.27019 R4 -0.00169 -0.00277 -0.00032 0.53770 R5 -0.00255 -0.00519 -0.00039 -0.00788 0.53862 R6 -0.05363 0.00098 -0.10453 -0.00131 -0.00126 A1 0.01547 0.02257 0.02290 0.00309 0.00353 A2 0.00057 -0.00130 0.00159 0.02517 0.02646 A3 -0.00185 -0.00208 -0.00227 -0.00360 -0.00258 A4 -0.00256 -0.00134 -0.00397 -0.00316 -0.00192 A5 -0.01811 0.00038 -0.03564 -0.00031 -0.00030 A6 -0.00003 -0.00015 -0.00011 0.00002 0.00004 D1 -0.00289 0.00069 -0.00553 -0.00049 -0.00045 D2 0.00283 -0.00071 0.00543 0.00051 0.00050 D3 -0.00202 0.00194 -0.00464 0.00154 0.00090 R6 A1 A2 A3 A4 R6 0.07092 A1 -0.00818 0.15610 A2 0.00002 -0.00106 0.07546 A3 0.00060 0.00055 -0.02134 0.02882 A4 0.00197 -0.00009 -0.02257 0.02298 0.02141 A5 0.02423 -0.00384 0.00397 -0.00167 -0.00098 A6 0.00026 -0.00016 0.00070 -0.00040 0.00062 D1 0.00301 -0.00118 -0.01503 0.00587 0.00590 D2 -0.00302 0.00114 0.01503 -0.00559 -0.00608 D3 0.00295 -0.00165 -0.00396 -0.00931 -0.00649 A5 A6 D1 D2 D3 A5 0.00964 A6 0.00019 0.00153 D1 -0.00015 -0.00045 0.00464 D2 0.00012 0.00026 -0.00443 0.00462 D3 0.00115 -0.00043 0.00148 -0.00151 0.00691 ITU= 0 0 1 0 Eigenvalues --- 0.00016 0.00020 0.00068 0.00108 0.00242 Eigenvalues --- 0.09963 0.15104 0.29657 0.53169 0.54577 Eigenvalues --- 0.557531000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.29649991D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.39383 0.49354 0.11263 Iteration 1 RMS(Cart)= 0.00406332 RMS(Int)= 0.00001700 Iteration 2 RMS(Cart)= 0.00001223 RMS(Int)= 0.00000978 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000978 Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.90061 -0.00052 -0.00000 0.00000 -0.00000 8.90061 R2 1.81982 0.00000 -0.00001 0.00001 -0.00000 1.81981 R3 1.82224 -0.00025 0.00002 -0.00001 -0.00002 1.82222 R4 1.82009 0.00000 -0.00000 -0.00000 -0.00000 1.82009 R5 1.82010 0.00000 -0.00001 0.00000 -0.00000 1.82009 R6 7.12322 -0.00025 -0.00259 0.00003 -0.00259 7.12064 A1 1.83072 0.00000 0.00008 -0.00002 0.00006 1.83078 A2 1.83688 0.00001 0.00024 -0.00010 0.00014 1.83702 A3 2.14357 -0.00001 -0.00105 -0.00078 -0.00183 2.14174 A4 2.14232 -0.00001 -0.00229 0.00087 -0.00142 2.14090 A5 2.89262 -0.00008 0.00745 -0.00008 0.00736 2.89997 A6 3.14202 0.00000 -0.00010 0.00001 -0.00009 3.14193 D1 1.87127 -0.00001 0.00422 -0.00014 0.00409 1.87536 D2 -1.87272 0.00001 -0.00357 -0.00017 -0.00374 -1.87647 D3 2.57392 -0.00000 -0.00506 -0.00035 -0.00541 2.56851 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.009723 0.001800 NO RMS Displacement 0.004063 0.001200 NO Predicted change in Energy=-1.181715D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.149261 -0.246561 -1.096899 2 8 0 0.157975 0.253308 3.576413 3 1 0 0.967865 0.105103 4.076186 4 1 0 -0.328175 0.919789 4.073527 5 1 0 -0.660492 -1.060781 -1.041533 6 1 0 0.010045 0.008881 -0.180818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.710000 0.000000 3 H 5.304002 0.963151 0.000000 4 H 5.303365 0.963151 1.530830 0.000000 5 H 0.963004 4.870538 5.495623 5.495173 0.000000 6 H 0.964278 3.768078 4.364489 4.363897 1.527948 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.7842112 2.4883613 2.4863729 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.4837823054 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= 78 RedAO= T EigKep= 2.73D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000688 0.000946 0.001730 Rot= 1.000000 -0.000161 0.000118 0.000018 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921017040 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0032 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 0.000046856 0.000076424 0.000755563 2 8 -0.000050725 -0.000082315 -0.000768634 3 1 0.000000075 0.000000002 -0.000000235 4 1 -0.000000121 -0.000000197 -0.000000104 5 1 0.000000146 -0.000000121 -0.000000532 6 1 0.000003768 0.000006207 0.000013943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768634 RMS 0.000255963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518913 RMS 0.000163054 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.14D-08 DEPred=-1.18D-08 R= 9.62D-01 Trust test= 9.62D-01 RLast= 1.12D-02 DXMaxT set to 1.86D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08337 R2 -0.01502 0.55475 R3 0.12172 -0.00442 0.27173 R4 -0.00191 -0.00271 -0.00076 0.53762 R5 -0.00277 -0.00514 -0.00083 -0.00794 0.53858 R6 -0.05337 0.00111 -0.10431 -0.00106 -0.00100 A1 0.01552 0.02256 0.02306 0.00303 0.00348 A2 -0.00105 -0.00108 -0.00172 0.02503 0.02638 A3 -0.00104 -0.00210 -0.00058 -0.00372 -0.00268 A4 -0.00186 -0.00142 -0.00254 -0.00318 -0.00195 A5 -0.01841 0.00043 -0.03638 -0.00021 -0.00020 A6 -0.00002 -0.00017 -0.00010 0.00005 0.00007 D1 -0.00257 0.00066 -0.00489 -0.00047 -0.00044 D2 0.00254 -0.00067 0.00485 0.00048 0.00048 D3 -0.00205 0.00192 -0.00471 0.00162 0.00097 R6 A1 A2 A3 A4 R6 0.07025 A1 -0.00821 0.15613 A2 0.00202 -0.00142 0.07596 A3 -0.00045 0.00066 -0.02233 0.02955 A4 0.00112 0.00003 -0.02319 0.02363 0.02191 A5 0.02455 -0.00392 0.00480 -0.00210 -0.00136 A6 0.00026 -0.00015 0.00082 -0.00041 0.00059 D1 0.00260 -0.00113 -0.01511 0.00604 0.00601 D2 -0.00265 0.00108 0.01510 -0.00577 -0.00619 D3 0.00298 -0.00163 -0.00358 -0.00949 -0.00668 A5 A6 D1 D2 D3 A5 0.00993 A6 0.00020 0.00152 D1 -0.00029 -0.00047 0.00464 D2 0.00026 0.00028 -0.00444 0.00464 D3 0.00119 -0.00045 0.00140 -0.00143 0.00692 ITU= 0 0 0 1 0 Eigenvalues --- 0.00016 0.00020 0.00068 0.00106 0.00237 Eigenvalues --- 0.10156 0.15101 0.29688 0.53161 0.54577 Eigenvalues --- 0.557461000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.17165679D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73223 0.36978 -0.10644 0.00443 Iteration 1 RMS(Cart)= 0.00202829 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 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 8.90061 -0.00052 0.00000 0.00000 -0.00000 8.90061 R2 1.81981 -0.00000 0.00000 -0.00000 0.00000 1.81982 R3 1.82222 -0.00024 0.00002 0.00001 0.00003 1.82225 R4 1.82009 -0.00000 0.00000 -0.00000 -0.00000 1.82009 R5 1.82009 -0.00000 0.00000 -0.00000 -0.00000 1.82009 R6 7.12064 -0.00026 0.00131 -0.00003 0.00128 7.12191 A1 1.83078 0.00000 -0.00003 0.00001 -0.00003 1.83075 A2 1.83702 -0.00000 -0.00005 0.00005 0.00000 1.83703 A3 2.14174 0.00000 0.00071 -0.00004 0.00067 2.14241 A4 2.14090 -0.00000 0.00073 0.00004 0.00077 2.14167 A5 2.89997 -0.00009 -0.00378 0.00008 -0.00370 2.89627 A6 3.14193 0.00000 -0.00012 -0.00003 -0.00015 3.14178 D1 1.87536 -0.00001 -0.00206 -0.00016 -0.00222 1.87314 D2 -1.87647 0.00001 0.00158 -0.00008 0.00150 -1.87497 D3 2.56851 -0.00001 0.00239 0.00006 0.00245 2.57095 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004901 0.001800 NO RMS Displacement 0.002028 0.001200 NO Predicted change in Energy=-3.674805D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.149669 -0.247172 -1.097449 2 8 0 0.158232 0.253815 3.575699 3 1 0 0.967421 0.104341 4.076228 4 1 0 -0.328491 0.919233 4.073674 5 1 0 -0.660646 -1.061333 -1.038939 6 1 0 0.011111 0.010855 -0.182337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.710000 0.000000 3 H 5.304563 0.963151 0.000000 4 H 5.304054 0.963151 1.530831 0.000000 5 H 0.963005 4.867757 5.493117 5.492884 0.000000 6 H 0.964292 3.768754 4.365621 4.365101 1.527944 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.7399514 2.4884205 2.4864370 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.4838453463 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= 78 RedAO= T EigKep= 2.73D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000347 -0.000483 -0.000835 Rot= 1.000000 0.000082 -0.000049 0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.921017044 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0032 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 0.000050987 0.000083181 0.000768473 2 8 -0.000050474 -0.000082081 -0.000768448 3 1 0.000000054 0.000000098 -0.000000095 4 1 -0.000000107 -0.000000140 0.000000008 5 1 0.000000104 -0.000000147 0.000000067 6 1 -0.000000563 -0.000000911 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768473 RMS 0.000258185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523326 RMS 0.000164378 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.76D-09 DEPred=-3.67D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.44D-03 DXMaxT set to 1.86D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08167 R2 -0.01508 0.55474 R3 0.11804 -0.00455 0.26377 R4 -0.00203 -0.00270 -0.00098 0.53761 R5 -0.00286 -0.00513 -0.00099 -0.00795 0.53858 R6 -0.05144 0.00120 -0.10017 -0.00084 -0.00082 A1 0.01509 0.02255 0.02215 0.00301 0.00346 A2 -0.00216 -0.00107 -0.00389 0.02513 0.02648 A3 -0.00011 -0.00206 0.00132 -0.00383 -0.00278 A4 -0.00118 -0.00141 -0.00119 -0.00328 -0.00203 A5 -0.01778 0.00046 -0.03501 -0.00015 -0.00016 A6 -0.00007 -0.00018 -0.00021 0.00006 0.00008 D1 -0.00211 0.00067 -0.00395 -0.00048 -0.00045 D2 0.00215 -0.00068 0.00405 0.00050 0.00050 D3 -0.00213 0.00191 -0.00488 0.00165 0.00099 R6 A1 A2 A3 A4 R6 0.06805 A1 -0.00776 0.15606 A2 0.00383 -0.00159 0.07734 A3 -0.00174 0.00080 -0.02316 0.02995 A4 0.00013 0.00013 -0.02404 0.02410 0.02240 A5 0.02383 -0.00379 0.00525 -0.00250 -0.00163 A6 0.00030 -0.00016 0.00083 -0.00038 0.00060 D1 0.00197 -0.00104 -0.01526 0.00610 0.00612 D2 -0.00211 0.00101 0.01530 -0.00587 -0.00632 D3 0.00305 -0.00163 -0.00343 -0.00956 -0.00676 A5 A6 D1 D2 D3 A5 0.00971 A6 0.00022 0.00151 D1 -0.00048 -0.00047 0.00462 D2 0.00042 0.00028 -0.00444 0.00465 D3 0.00122 -0.00046 0.00137 -0.00141 0.00693 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00016 0.00020 0.00068 0.00109 0.00235 Eigenvalues --- 0.10372 0.15097 0.28737 0.53165 0.54577 Eigenvalues --- 0.557441000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.38724130D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.56867 0.43133 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00090230 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000031 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 8.90061 -0.00052 0.00000 0.00000 0.00000 8.90061 R2 1.81982 0.00000 -0.00000 0.00000 -0.00000 1.81982 R3 1.82225 -0.00025 -0.00001 0.00001 0.00000 1.82225 R4 1.82009 -0.00000 0.00000 -0.00000 0.00000 1.82009 R5 1.82009 -0.00000 0.00000 -0.00000 0.00000 1.82009 R6 7.12191 -0.00025 -0.00055 -0.00004 -0.00059 7.12132 A1 1.83075 -0.00000 0.00001 0.00000 0.00001 1.83076 A2 1.83703 -0.00000 -0.00000 0.00000 0.00000 1.83703 A3 2.14241 0.00000 -0.00029 -0.00002 -0.00031 2.14210 A4 2.14167 -0.00000 -0.00033 0.00006 -0.00028 2.14140 A5 2.89627 -0.00009 0.00160 0.00007 0.00167 2.89794 A6 3.14178 0.00000 0.00006 -0.00002 0.00004 3.14182 D1 1.87314 -0.00000 0.00096 -0.00013 0.00083 1.87397 D2 -1.87497 0.00000 -0.00065 -0.00008 -0.00072 -1.87569 D3 2.57095 -0.00001 -0.00106 0.00004 -0.00101 2.56994 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.002207 0.001800 NO RMS Displacement 0.000902 0.001200 YES Predicted change in Energy=-4.547522D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.71 -DE/DX = -0.0005 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9643 -DE/DX = -0.0002 ! ! R4 R(2,3) 0.9632 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9632 -DE/DX = 0.0 ! ! R6 R(2,6) 3.7688 -DE/DX = -0.0003 ! ! A1 A(5,1,6) 104.8942 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2538 -DE/DX = 0.0 ! ! A3 A(3,2,6) 122.7513 -DE/DX = 0.0 ! ! A4 A(4,2,6) 122.7087 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 165.9441 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.011 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 107.3228 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -107.4277 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 147.3047 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01232075 RMS(Int)= 0.00833850 Iteration 2 RMS(Cart)= 0.00004575 RMS(Int)= 0.00833847 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00833847 Iteration 1 RMS(Cart)= 0.00398821 RMS(Int)= 0.00270697 Iteration 2 RMS(Cart)= 0.00129360 RMS(Int)= 0.00298909 Iteration 3 RMS(Cart)= 0.00041991 RMS(Int)= 0.00318550 Iteration 4 RMS(Cart)= 0.00013634 RMS(Int)= 0.00325792 Iteration 5 RMS(Cart)= 0.00004427 RMS(Int)= 0.00328227 Iteration 6 RMS(Cart)= 0.00001438 RMS(Int)= 0.00329026 Iteration 7 RMS(Cart)= 0.00000467 RMS(Int)= 0.00329286 Iteration 8 RMS(Cart)= 0.00000152 RMS(Int)= 0.00329371 Iteration 9 RMS(Cart)= 0.00000049 RMS(Int)= 0.00329398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.151023 -0.249410 -1.113194 2 8 0 0.159853 0.256523 3.589463 3 1 0 0.969825 0.108045 4.089023 4 1 0 -0.326228 0.923000 4.086649 5 1 0 -0.662286 -1.063953 -1.063086 6 1 0 0.007817 0.005534 -0.181979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.740000 0.000000 3 H 5.333585 0.963151 0.000000 4 H 5.333254 0.963151 1.530984 0.000000 5 H 0.963006 4.905689 5.530063 5.529981 0.000000 6 H 0.978462 3.782841 4.379203 4.378871 1.539218 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.0444984 2.4575992 2.4556242 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.3505142778 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= 78 RedAO= T EigKep= 2.79D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000186 -0.000327 -0.001308 Rot= 1.000000 0.000126 -0.000072 0.000007 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920788554 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 0.002524160 0.004047978 0.013135863 2 8 -0.000056820 -0.000092550 -0.000786404 3 1 -0.000014412 0.000017035 0.000012755 4 1 0.000021318 -0.000005822 0.000012718 5 1 -0.000060421 -0.000095582 0.000424155 6 1 -0.002413825 -0.003871059 -0.012799088 ------------------------------------------------------------------- Cartesian Forces: Max 0.013135863 RMS 0.004599281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009560343 RMS 0.002990668 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 0.08167 R2 -0.01508 0.55474 R3 0.11804 -0.00455 0.26377 R4 -0.00203 -0.00270 -0.00098 0.53761 R5 -0.00286 -0.00513 -0.00099 -0.00795 0.53858 R6 -0.05144 0.00120 -0.10017 -0.00084 -0.00082 A1 0.01509 0.02255 0.02215 0.00301 0.00346 A2 -0.00216 -0.00107 -0.00389 0.02513 0.02648 A3 -0.00011 -0.00206 0.00132 -0.00383 -0.00278 A4 -0.00118 -0.00141 -0.00119 -0.00328 -0.00203 A5 -0.01778 0.00046 -0.03501 -0.00015 -0.00016 A6 -0.00007 -0.00018 -0.00021 0.00006 0.00008 D1 -0.00211 0.00067 -0.00395 -0.00048 -0.00045 D2 0.00215 -0.00068 0.00405 0.00050 0.00050 D3 -0.00213 0.00191 -0.00488 0.00165 0.00099 R6 A1 A2 A3 A4 R6 0.06805 A1 -0.00776 0.15606 A2 0.00383 -0.00159 0.07734 A3 -0.00174 0.00080 -0.02316 0.02995 A4 0.00013 0.00013 -0.02404 0.02410 0.02240 A5 0.02383 -0.00379 0.00525 -0.00250 -0.00163 A6 0.00030 -0.00016 0.00083 -0.00038 0.00060 D1 0.00197 -0.00104 -0.01526 0.00610 0.00612 D2 -0.00211 0.00101 0.01530 -0.00587 -0.00632 D3 0.00305 -0.00163 -0.00343 -0.00956 -0.00676 A5 A6 D1 D2 D3 A5 0.00971 A6 0.00022 0.00151 D1 -0.00048 -0.00047 0.00462 D2 0.00042 0.00028 -0.00444 0.00465 D3 0.00122 -0.00046 0.00137 -0.00141 0.00693 ITU= 0 Eigenvalues --- 0.00016 0.00020 0.00068 0.00110 0.00235 Eigenvalues --- 0.10372 0.15097 0.28693 0.53165 0.54577 Eigenvalues --- 0.557441000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.52571915D-04 EMin= 1.57604946D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02434762 RMS(Int)= 0.00048697 Iteration 2 RMS(Cart)= 0.00044754 RMS(Int)= 0.00017674 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00017674 Iteration 1 RMS(Cart)= 0.00008591 RMS(Int)= 0.00005659 Iteration 2 RMS(Cart)= 0.00002764 RMS(Int)= 0.00006247 Iteration 3 RMS(Cart)= 0.00000890 RMS(Int)= 0.00006651 Iteration 4 RMS(Cart)= 0.00000286 RMS(Int)= 0.00006799 Iteration 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.00006849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.95730 -0.00485 0.00000 0.00000 -0.00000 8.95730 R2 1.81982 0.00013 0.00000 0.00000 0.00000 1.81982 R3 1.84902 -0.00956 0.00000 -0.02594 -0.02539 1.82364 R4 1.82009 -0.00001 0.00000 0.00003 0.00003 1.82013 R5 1.82009 -0.00001 0.00000 0.00004 0.00004 1.82013 R6 7.14853 0.00408 0.00000 0.04040 0.04097 7.18950 A1 1.83077 -0.00076 0.00000 -0.00031 -0.00031 1.83045 A2 1.83729 0.00006 0.00000 -0.00103 -0.00100 1.83628 A3 2.14204 -0.00001 0.00000 0.00622 0.00622 2.14826 A4 2.14157 0.00007 0.00000 -0.00448 -0.00446 2.13711 A5 2.90721 0.00135 0.00000 -0.04336 -0.04315 2.86406 A6 3.14182 -0.00000 0.00000 -0.00269 -0.00268 3.13913 D1 1.87449 0.00018 0.00000 -0.00322 -0.00317 1.87133 D2 -1.87622 -0.00018 0.00000 0.00805 0.00800 -1.86822 D3 2.57050 0.00019 0.00000 0.00353 0.00359 2.57409 Item Value Threshold Converged? Maximum Force 0.007265 0.000450 NO RMS Force 0.002663 0.000300 NO Maximum Displacement 0.061893 0.001800 NO RMS Displacement 0.024205 0.001200 NO Predicted change in Energy=-1.767738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.154301 -0.254964 -1.115660 2 8 0 0.161001 0.254061 3.586368 3 1 0 0.966770 0.104508 4.092396 4 1 0 -0.329581 0.917889 4.082714 5 1 0 -0.665114 -1.066858 -1.030334 6 1 0 0.019183 0.025102 -0.208608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.739999 0.000000 3 H 5.339464 0.963169 0.000000 4 H 5.331923 0.963171 1.530428 0.000000 5 H 0.963007 4.872497 5.502500 5.495003 0.000000 6 H 0.965027 3.804521 4.404868 4.397061 1.528356 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.5534934 2.4584395 2.4566551 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.4118468741 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= 78 RedAO= T EigKep= 2.75D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.003164 -0.006492 -0.003673 Rot= 1.000000 0.000235 -0.000348 -0.000152 Ang= 0.05 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920972560 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0032 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 0.000209066 0.000357748 0.001455496 2 8 -0.000023404 -0.000020409 -0.000673909 3 1 0.000017898 -0.000045502 -0.000038794 4 1 -0.000043850 -0.000005888 -0.000030697 5 1 -0.000007624 -0.000019122 0.000013716 6 1 -0.000152086 -0.000266827 -0.000725812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455496 RMS 0.000432937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000785135 RMS 0.000281404 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= -1.84D-04 DEPred=-1.77D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 3.1267D-01 1.9760D-01 Trust test= 1.04D+00 RLast= 6.59D-02 DXMaxT set to 1.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07856 R2 -0.01482 0.55472 R3 0.11118 -0.00399 0.24860 R4 -0.00202 -0.00270 -0.00095 0.53761 R5 -0.00284 -0.00513 -0.00094 -0.00795 0.53858 R6 -0.04857 0.00095 -0.09380 -0.00085 -0.00085 A1 0.01483 0.02259 0.02156 0.00301 0.00346 A2 -0.00108 -0.00110 -0.00157 0.02513 0.02648 A3 -0.00046 -0.00205 0.00057 -0.00383 -0.00278 A4 -0.00121 -0.00141 -0.00124 -0.00328 -0.00203 A5 -0.01602 0.00036 -0.03119 -0.00016 -0.00017 A6 0.00007 -0.00019 0.00010 0.00006 0.00008 D1 -0.00223 0.00067 -0.00420 -0.00048 -0.00045 D2 0.00221 -0.00068 0.00418 0.00050 0.00050 D3 -0.00201 0.00190 -0.00461 0.00165 0.00099 R6 A1 A2 A3 A4 R6 0.06540 A1 -0.00754 0.15606 A2 0.00276 -0.00140 0.07733 A3 -0.00139 0.00074 -0.02316 0.02996 A4 0.00016 0.00012 -0.02406 0.02411 0.02241 A5 0.02216 -0.00358 0.00490 -0.00239 -0.00164 A6 0.00016 -0.00013 0.00083 -0.00038 0.00060 D1 0.00210 -0.00108 -0.01531 0.00612 0.00612 D2 -0.00219 0.00104 0.01535 -0.00588 -0.00632 D3 0.00294 -0.00162 -0.00347 -0.00955 -0.00676 A5 A6 D1 D2 D3 A5 0.00889 A6 0.00017 0.00151 D1 -0.00047 -0.00047 0.00464 D2 0.00043 0.00028 -0.00445 0.00466 D3 0.00115 -0.00046 0.00138 -0.00141 0.00693 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00020 0.00068 0.00111 0.00235 Eigenvalues --- 0.10383 0.15071 0.27205 0.53165 0.54576 Eigenvalues --- 0.557421000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.53827294D-06 EMin= 1.57925005D-04 Quartic linear search produced a step of 0.05427. Iteration 1 RMS(Cart)= 0.02363497 RMS(Int)= 0.00051902 Iteration 2 RMS(Cart)= 0.00038609 RMS(Int)= 0.00023631 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00023631 Iteration 1 RMS(Cart)= 0.00011269 RMS(Int)= 0.00007692 Iteration 2 RMS(Cart)= 0.00003665 RMS(Int)= 0.00008494 Iteration 3 RMS(Cart)= 0.00001192 RMS(Int)= 0.00009053 Iteration 4 RMS(Cart)= 0.00000388 RMS(Int)= 0.00009260 Iteration 5 RMS(Cart)= 0.00000126 RMS(Int)= 0.00009329 Iteration 6 RMS(Cart)= 0.00000041 RMS(Int)= 0.00009352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.95730 -0.00075 -0.00000 0.00000 0.00000 8.95730 R2 1.81982 0.00002 0.00000 -0.00002 -0.00002 1.81981 R3 1.82364 -0.00079 -0.00138 -0.00111 -0.00172 1.82191 R4 1.82013 0.00000 0.00000 -0.00004 -0.00003 1.82009 R5 1.82013 0.00000 0.00000 -0.00004 -0.00004 1.82009 R6 7.18950 0.00000 0.00222 -0.01833 -0.01533 7.17417 A1 1.83045 -0.00002 -0.00002 0.00058 0.00056 1.83102 A2 1.83628 0.00007 -0.00005 0.00061 0.00054 1.83683 A3 2.14826 -0.00004 0.00034 -0.00603 -0.00569 2.14257 A4 2.13711 -0.00001 -0.00024 0.00094 0.00069 2.13780 A5 2.86406 0.00004 -0.00234 0.04830 0.04622 2.91028 A6 3.13913 0.00001 -0.00015 0.00418 0.00403 3.14317 D1 1.87133 -0.00001 -0.00017 0.01129 0.01110 1.88243 D2 -1.86822 0.00001 0.00043 -0.00940 -0.00895 -1.87717 D3 2.57409 0.00002 0.00019 -0.00913 -0.00895 2.56514 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000161 0.000300 YES Maximum Displacement 0.061448 0.001800 NO RMS Displacement 0.023770 0.001200 NO Predicted change in Energy=-1.651938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.150029 -0.247695 -1.110262 2 8 0 0.159935 0.254409 3.592866 3 1 0 0.970768 0.110546 4.092378 4 1 0 -0.326412 0.923187 4.086692 5 1 0 -0.662651 -1.061537 -1.062850 6 1 0 0.006349 0.000828 -0.191949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.740000 0.000000 3 H 5.334041 0.963151 0.000000 4 H 5.330141 0.963152 1.530717 0.000000 5 H 0.962999 4.907551 5.533373 5.529012 0.000000 6 H 0.964114 3.796408 4.392904 4.389561 1.527956 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.9908616 2.4571784 2.4552199 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.4128776068 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= 78 RedAO= T EigKep= 2.74D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.004155 0.007661 0.007870 Rot= 1.000000 -0.000520 0.000403 0.000050 Ang= -0.08 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920973574 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0032 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 0.000018689 0.000033849 0.000606050 2 8 -0.000047899 -0.000072705 -0.000733383 3 1 0.000007241 -0.000010238 -0.000007877 4 1 -0.000010718 0.000001342 -0.000005526 5 1 0.000000649 -0.000000915 0.000001357 6 1 0.000032037 0.000048666 0.000139378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733383 RMS 0.000228207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000462260 RMS 0.000148405 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= -1.01D-06 DEPred=-1.65D-06 R= 6.14D-01 TightC=F SS= 1.41D+00 RLast= 5.20D-02 DXNew= 3.3232D-01 1.5609D-01 Trust test= 6.14D-01 RLast= 5.20D-02 DXMaxT set to 1.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08580 R2 -0.01505 0.55472 R3 0.12720 -0.00447 0.28407 R4 -0.00187 -0.00271 -0.00062 0.53761 R5 -0.00270 -0.00514 -0.00062 -0.00795 0.53858 R6 -0.05596 0.00118 -0.11018 -0.00100 -0.00099 A1 0.01540 0.02257 0.02282 0.00302 0.00347 A2 -0.00085 -0.00120 -0.00096 0.02511 0.02645 A3 -0.00180 -0.00190 -0.00252 -0.00382 -0.00276 A4 -0.00229 -0.00131 -0.00370 -0.00327 -0.00203 A5 -0.01951 0.00044 -0.03887 -0.00023 -0.00024 A6 0.00013 -0.00020 0.00023 0.00006 0.00008 D1 -0.00303 0.00073 -0.00600 -0.00048 -0.00045 D2 0.00293 -0.00073 0.00581 0.00050 0.00050 D3 -0.00204 0.00187 -0.00464 0.00164 0.00098 R6 A1 A2 A3 A4 R6 0.07296 A1 -0.00812 0.15610 A2 0.00255 -0.00140 0.07682 A3 -0.00005 0.00064 -0.02257 0.02941 A4 0.00125 0.00003 -0.02371 0.02383 0.02227 A5 0.02572 -0.00387 0.00466 -0.00161 -0.00104 A6 0.00011 -0.00013 0.00074 -0.00028 0.00065 D1 0.00291 -0.00114 -0.01510 0.00598 0.00607 D2 -0.00291 0.00109 0.01518 -0.00578 -0.00628 D3 0.00298 -0.00163 -0.00366 -0.00931 -0.00661 A5 A6 D1 D2 D3 A5 0.01052 A6 0.00013 0.00150 D1 -0.00004 -0.00044 0.00462 D2 0.00004 0.00026 -0.00445 0.00466 D3 0.00113 -0.00049 0.00146 -0.00148 0.00686 ITU= 1 1 0 Eigenvalues --- 0.00016 0.00021 0.00068 0.00119 0.00230 Eigenvalues --- 0.10259 0.15140 0.31044 0.53162 0.54577 Eigenvalues --- 0.557441000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.92067268D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.44517 0.55483 Iteration 1 RMS(Cart)= 0.01197422 RMS(Int)= 0.00014448 Iteration 2 RMS(Cart)= 0.00010595 RMS(Int)= 0.00008007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008007 Iteration 1 RMS(Cart)= 0.00003717 RMS(Int)= 0.00002496 Iteration 2 RMS(Cart)= 0.00001203 RMS(Int)= 0.00002755 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00002936 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00003002 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00003024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.95730 -0.00046 -0.00000 0.00000 0.00000 8.95730 R2 1.81981 0.00000 0.00001 0.00001 0.00002 1.81982 R3 1.82191 -0.00014 0.00096 -0.00062 0.00009 1.82200 R4 1.82009 0.00000 0.00002 -0.00002 -0.00000 1.82009 R5 1.82009 0.00000 0.00002 -0.00002 -0.00000 1.82009 R6 7.17417 -0.00029 0.00851 -0.00078 0.00748 7.18165 A1 1.83102 -0.00000 -0.00031 0.00009 -0.00022 1.83080 A2 1.83683 0.00001 -0.00030 0.00045 0.00010 1.83692 A3 2.14257 -0.00001 0.00316 -0.00009 0.00302 2.14559 A4 2.13780 -0.00001 -0.00038 0.00631 0.00589 2.14368 A5 2.91028 -0.00012 -0.02564 0.00414 -0.02159 2.88869 A6 3.14317 0.00000 -0.00224 0.00102 -0.00121 3.14195 D1 1.88243 -0.00001 -0.00616 -0.00819 -0.01436 1.86806 D2 -1.87717 0.00001 0.00497 0.00356 0.00855 -1.86862 D3 2.56514 -0.00001 0.00496 0.00987 0.01484 2.57998 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.028737 0.001800 NO RMS Displacement 0.012005 0.001200 NO Predicted change in Energy=-1.622964D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.152319 -0.251365 -1.113537 2 8 0 0.161137 0.257908 3.588589 3 1 0 0.968072 0.105625 4.091901 4 1 0 -0.328052 0.920065 4.088492 5 1 0 -0.663261 -1.064988 -1.047644 6 1 0 0.012381 0.012493 -0.200926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.740000 0.000000 3 H 5.336601 0.963150 0.000000 4 H 5.335188 0.963151 1.530772 0.000000 5 H 0.963009 4.891251 5.517835 5.516583 0.000000 6 H 0.964161 3.800365 4.398907 4.397577 1.527871 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.7605471 2.4575003 2.4555658 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.4133185813 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= 78 RedAO= T EigKep= 2.75D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001970 -0.002771 -0.004988 Rot= 1.000000 0.000525 -0.000247 0.000068 Ang= 0.07 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920973799 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0032 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 0.000032090 0.000054053 0.000657741 2 8 -0.000047544 -0.000075816 -0.000737889 3 1 0.000002483 -0.000004224 -0.000003622 4 1 -0.000004506 0.000000098 -0.000002865 5 1 0.000000927 0.000000570 -0.000002227 6 1 0.000016550 0.000025320 0.000088863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737889 RMS 0.000235460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477216 RMS 0.000150884 Search for a local minimum. Step number 4 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 4 DE= -2.25D-07 DEPred=-1.62D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 3.27D-02 DXMaxT set to 1.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08606 R2 -0.01512 0.55471 R3 0.12760 -0.00463 0.28450 R4 -0.00198 -0.00271 -0.00087 0.53761 R5 -0.00281 -0.00514 -0.00087 -0.00794 0.53858 R6 -0.05611 0.00126 -0.11032 -0.00089 -0.00088 A1 0.01585 0.02253 0.02385 0.00300 0.00345 A2 -0.00124 -0.00128 -0.00182 0.02508 0.02643 A3 -0.00117 -0.00178 -0.00109 -0.00375 -0.00269 A4 -0.00190 -0.00123 -0.00281 -0.00323 -0.00198 A5 -0.01903 0.00043 -0.03762 -0.00019 -0.00020 A6 0.00008 -0.00022 0.00013 0.00006 0.00007 D1 -0.00276 0.00077 -0.00540 -0.00046 -0.00043 D2 0.00271 -0.00076 0.00531 0.00048 0.00048 D3 -0.00215 0.00184 -0.00487 0.00162 0.00096 R6 A1 A2 A3 A4 R6 0.07299 A1 -0.00856 0.15623 A2 0.00297 -0.00151 0.07627 A3 -0.00075 0.00068 -0.02182 0.02855 A4 0.00081 0.00004 -0.02324 0.02331 0.02197 A5 0.02518 -0.00400 0.00473 -0.00194 -0.00129 A6 0.00016 -0.00014 0.00066 -0.00018 0.00071 D1 0.00261 -0.00112 -0.01484 0.00563 0.00585 D2 -0.00267 0.00108 0.01495 -0.00548 -0.00610 D3 0.00310 -0.00164 -0.00386 -0.00913 -0.00651 A5 A6 D1 D2 D3 A5 0.00994 A6 0.00013 0.00149 D1 -0.00019 -0.00040 0.00448 D2 0.00016 0.00022 -0.00433 0.00456 D3 0.00116 -0.00052 0.00154 -0.00155 0.00683 ITU= 0 1 1 0 Eigenvalues --- 0.00016 0.00019 0.00067 0.00102 0.00225 Eigenvalues --- 0.10089 0.15121 0.31168 0.53160 0.54576 Eigenvalues --- 0.557431000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.50018360D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03260 0.02786 -0.06046 Iteration 1 RMS(Cart)= 0.00108105 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000317 Iteration 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.95730 -0.00048 0.00000 0.00000 -0.00000 8.95730 R2 1.81982 -0.00000 -0.00000 -0.00000 -0.00000 1.81982 R3 1.82200 -0.00017 -0.00010 0.00026 0.00017 1.82217 R4 1.82009 0.00000 -0.00000 0.00000 -0.00000 1.82009 R5 1.82009 0.00000 -0.00000 0.00000 -0.00000 1.82009 R6 7.18165 -0.00027 -0.00068 -0.00021 -0.00088 7.18077 A1 1.83080 0.00000 0.00003 -0.00002 0.00001 1.83080 A2 1.83692 0.00000 0.00004 0.00003 0.00007 1.83699 A3 2.14559 -0.00000 -0.00025 -0.00031 -0.00056 2.14503 A4 2.14368 -0.00000 0.00023 0.00017 0.00041 2.14409 A5 2.88869 -0.00009 0.00209 -0.00013 0.00196 2.89066 A6 3.14195 0.00000 0.00020 -0.00030 -0.00010 3.14186 D1 1.86806 -0.00001 0.00020 -0.00069 -0.00049 1.86757 D2 -1.86862 0.00001 -0.00026 -0.00086 -0.00112 -1.86975 D3 2.57998 -0.00001 -0.00006 -0.00029 -0.00035 2.57963 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002619 0.001800 NO RMS Displacement 0.001082 0.001200 YES Predicted change in Energy=-1.212204D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.152169 -0.251056 -1.113337 2 8 0 0.160936 0.258082 3.588826 3 1 0 0.968151 0.105559 4.091616 4 1 0 -0.327717 0.920480 4.088929 5 1 0 -0.662836 -1.064978 -1.049030 6 1 0 0.011593 0.011651 -0.200130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.740000 0.000000 3 H 5.336087 0.963149 0.000000 4 H 5.335437 0.963150 1.530810 0.000000 5 H 0.963008 4.892729 5.518742 5.518421 0.000000 6 H 0.964251 3.799898 4.398057 4.397401 1.527945 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.8248540 2.4574502 2.4555068 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.4127941920 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= 78 RedAO= T EigKep= 2.75D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000104 0.000370 0.000289 Rot= 1.000000 -0.000010 0.000027 0.000015 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920973813 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.0032 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 0.000048517 0.000079175 0.000739803 2 8 -0.000049556 -0.000080474 -0.000744726 3 1 -0.000000094 0.000000214 -0.000000004 4 1 0.000000131 -0.000000207 0.000000090 5 1 0.000000154 -0.000000080 -0.000000296 6 1 0.000000848 0.000001373 0.000005134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744726 RMS 0.000249389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505748 RMS 0.000158808 Search for a local minimum. Step number 5 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 4 5 DE= -1.38D-08 DEPred=-1.21D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.60D-03 DXMaxT set to 1.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08032 R2 -0.01484 0.55469 R3 0.11577 -0.00405 0.26018 R4 -0.00183 -0.00271 -0.00054 0.53762 R5 -0.00261 -0.00515 -0.00046 -0.00792 0.53861 R6 -0.05066 0.00099 -0.09910 -0.00105 -0.00107 A1 0.01507 0.02255 0.02225 0.00301 0.00346 A2 0.00025 -0.00139 0.00142 0.02518 0.02654 A3 -0.00074 -0.00167 -0.00028 -0.00372 -0.00266 A4 -0.00165 -0.00116 -0.00236 -0.00320 -0.00196 A5 -0.01760 0.00033 -0.03468 -0.00025 -0.00028 A6 0.00016 -0.00023 0.00030 0.00006 0.00008 D1 -0.00284 0.00080 -0.00561 -0.00048 -0.00046 D2 0.00290 -0.00079 0.00575 0.00051 0.00051 D3 -0.00247 0.00180 -0.00554 0.00158 0.00091 R6 A1 A2 A3 A4 R6 0.06782 A1 -0.00781 0.15612 A2 0.00146 -0.00145 0.07638 A3 -0.00116 0.00078 -0.02104 0.02742 A4 0.00057 0.00009 -0.02278 0.02266 0.02160 A5 0.02383 -0.00382 0.00402 -0.00179 -0.00119 A6 0.00008 -0.00015 0.00061 -0.00006 0.00079 D1 0.00271 -0.00110 -0.01482 0.00530 0.00565 D2 -0.00287 0.00107 0.01498 -0.00523 -0.00596 D3 0.00342 -0.00168 -0.00433 -0.00876 -0.00630 A5 A6 D1 D2 D3 A5 0.00954 A6 0.00007 0.00148 D1 -0.00006 -0.00038 0.00444 D2 0.00002 0.00021 -0.00431 0.00456 D3 0.00119 -0.00057 0.00171 -0.00168 0.00676 ITU= 0 0 1 1 0 Eigenvalues --- 0.00015 0.00019 0.00067 0.00094 0.00219 Eigenvalues --- 0.09960 0.15097 0.28460 0.53163 0.54576 Eigenvalues --- 0.557411000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.30077787D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.22407 -0.24554 0.01867 0.00281 Iteration 1 RMS(Cart)= 0.00042230 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000086 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 8.95730 -0.00051 -0.00000 0.00000 0.00000 8.95730 R2 1.81982 -0.00000 -0.00000 0.00000 -0.00000 1.81982 R3 1.82217 -0.00023 0.00004 -0.00003 0.00001 1.82218 R4 1.82009 -0.00000 -0.00000 0.00000 -0.00000 1.82009 R5 1.82009 -0.00000 -0.00000 0.00000 -0.00000 1.82009 R6 7.18077 -0.00024 -0.00032 0.00002 -0.00029 7.18047 A1 1.83080 0.00000 0.00000 0.00000 0.00001 1.83081 A2 1.83699 -0.00000 0.00001 -0.00001 0.00000 1.83699 A3 2.14503 0.00000 -0.00017 0.00006 -0.00011 2.14492 A4 2.14409 -0.00000 -0.00004 -0.00005 -0.00009 2.14401 A5 2.89066 -0.00009 0.00077 0.00002 0.00079 2.89144 A6 3.14186 0.00000 -0.00001 0.00002 0.00002 3.14187 D1 1.86757 -0.00000 0.00017 -0.00003 0.00014 1.86771 D2 -1.86975 0.00000 -0.00041 -0.00004 -0.00045 -1.87020 D3 2.57963 -0.00001 -0.00037 0.00002 -0.00035 2.57928 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001056 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-5.067759D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.74 -DE/DX = -0.0005 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9643 -DE/DX = -0.0002 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 3.7999 -DE/DX = -0.0002 ! ! A1 A(5,1,6) 104.8972 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.252 -DE/DX = 0.0 ! ! A3 A(3,2,6) 122.9012 -DE/DX = 0.0 ! ! A4 A(4,2,6) 122.8474 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 165.6224 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0151 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 107.0039 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -107.1286 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 147.8022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01238183 RMS(Int)= 0.00833228 Iteration 2 RMS(Cart)= 0.00004696 RMS(Int)= 0.00833226 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00833226 Iteration 1 RMS(Cart)= 0.00400152 RMS(Int)= 0.00270081 Iteration 2 RMS(Cart)= 0.00129595 RMS(Int)= 0.00298209 Iteration 3 RMS(Cart)= 0.00042005 RMS(Int)= 0.00317760 Iteration 4 RMS(Cart)= 0.00013619 RMS(Int)= 0.00324958 Iteration 5 RMS(Cart)= 0.00004416 RMS(Int)= 0.00327373 Iteration 6 RMS(Cart)= 0.00001432 RMS(Int)= 0.00328165 Iteration 7 RMS(Cart)= 0.00000464 RMS(Int)= 0.00328422 Iteration 8 RMS(Cart)= 0.00000151 RMS(Int)= 0.00328506 Iteration 9 RMS(Cart)= 0.00000049 RMS(Int)= 0.00328533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.153622 -0.253391 -1.129191 2 8 0 0.162637 0.260945 3.602440 3 1 0 0.970442 0.109062 4.104475 4 1 0 -0.325502 0.924151 4.101975 5 1 0 -0.664483 -1.067777 -1.072759 6 1 0 0.008486 0.006748 -0.200065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.770000 0.000000 3 H 5.365273 0.963149 0.000000 4 H 5.364816 0.963149 1.530963 0.000000 5 H 0.963009 4.930225 5.555329 5.555228 0.000000 6 H 0.978380 3.814109 4.411904 4.411431 1.539183 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.1294431 2.4272017 2.4252664 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.2804689329 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= 78 RedAO= T EigKep= 2.81D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000256 -0.000363 -0.001480 Rot= 1.000000 0.000141 -0.000083 0.000004 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920747838 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 0.002559185 0.004103821 0.013044457 2 8 -0.000055839 -0.000090892 -0.000762831 3 1 -0.000014517 0.000017126 0.000012844 4 1 0.000021477 -0.000005863 0.000012798 5 1 -0.000058622 -0.000092825 0.000423707 6 1 -0.002451683 -0.003931368 -0.012730976 ------------------------------------------------------------------- Cartesian Forces: Max 0.013044457 RMS 0.004581842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009539266 RMS 0.002981570 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 0.08032 R2 -0.01484 0.55469 R3 0.11577 -0.00405 0.26018 R4 -0.00183 -0.00271 -0.00054 0.53762 R5 -0.00261 -0.00515 -0.00046 -0.00792 0.53861 R6 -0.05066 0.00099 -0.09910 -0.00105 -0.00107 A1 0.01507 0.02255 0.02225 0.00301 0.00346 A2 0.00025 -0.00139 0.00142 0.02518 0.02654 A3 -0.00074 -0.00167 -0.00028 -0.00372 -0.00266 A4 -0.00165 -0.00116 -0.00236 -0.00320 -0.00196 A5 -0.01760 0.00033 -0.03468 -0.00025 -0.00028 A6 0.00016 -0.00023 0.00030 0.00006 0.00008 D1 -0.00284 0.00080 -0.00561 -0.00048 -0.00046 D2 0.00290 -0.00079 0.00575 0.00051 0.00051 D3 -0.00247 0.00180 -0.00554 0.00158 0.00091 R6 A1 A2 A3 A4 R6 0.06782 A1 -0.00781 0.15612 A2 0.00146 -0.00145 0.07638 A3 -0.00116 0.00078 -0.02104 0.02742 A4 0.00057 0.00009 -0.02278 0.02266 0.02160 A5 0.02383 -0.00382 0.00402 -0.00179 -0.00119 A6 0.00008 -0.00015 0.00061 -0.00006 0.00079 D1 0.00271 -0.00110 -0.01482 0.00530 0.00565 D2 -0.00287 0.00107 0.01498 -0.00523 -0.00596 D3 0.00342 -0.00168 -0.00433 -0.00876 -0.00630 A5 A6 D1 D2 D3 A5 0.00954 A6 0.00007 0.00148 D1 -0.00006 -0.00038 0.00444 D2 0.00002 0.00021 -0.00431 0.00456 D3 0.00119 -0.00057 0.00171 -0.00168 0.00676 ITU= 0 Eigenvalues --- 0.00015 0.00019 0.00067 0.00095 0.00219 Eigenvalues --- 0.09960 0.15097 0.28420 0.53163 0.54576 Eigenvalues --- 0.557411000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.52945315D-04 EMin= 1.53255455D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01994377 RMS(Int)= 0.00032428 Iteration 2 RMS(Cart)= 0.00031180 RMS(Int)= 0.00009845 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009845 Iteration 1 RMS(Cart)= 0.00004792 RMS(Int)= 0.00003163 Iteration 2 RMS(Cart)= 0.00001543 RMS(Int)= 0.00003492 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00003718 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00003801 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00003829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.01399 -0.00481 0.00000 0.00000 -0.00000 9.01399 R2 1.81982 0.00013 0.00000 0.00002 0.00002 1.81984 R3 1.84887 -0.00954 0.00000 -0.02606 -0.02575 1.82312 R4 1.82009 -0.00001 0.00000 -0.00002 -0.00002 1.82007 R5 1.82009 -0.00001 0.00000 -0.00001 -0.00001 1.82008 R6 7.20762 0.00407 0.00000 0.03729 0.03760 7.24522 A1 1.83082 -0.00076 0.00000 -0.00012 -0.00012 1.83070 A2 1.83725 0.00006 0.00000 0.00043 0.00043 1.83768 A3 2.14486 -0.00001 0.00000 0.00429 0.00427 2.14913 A4 2.14418 0.00007 0.00000 0.00131 0.00130 2.14548 A5 2.90095 0.00139 0.00000 -0.03309 -0.03297 2.86799 A6 3.14187 -0.00000 0.00000 0.00384 0.00383 3.14570 D1 1.86825 0.00019 0.00000 -0.00291 -0.00289 1.86536 D2 -1.87074 -0.00019 0.00000 0.01666 0.01664 -1.85410 D3 2.57986 0.00020 0.00000 0.01107 0.01111 2.59097 Item Value Threshold Converged? Maximum Force 0.007270 0.000450 NO RMS Force 0.002660 0.000300 NO Maximum Displacement 0.048694 0.001800 NO RMS Displacement 0.019861 0.001200 NO Predicted change in Energy=-1.769385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.156265 -0.257639 -1.131002 2 8 0 0.164606 0.261701 3.599772 3 1 0 0.968525 0.106993 4.107137 4 1 0 -0.330238 0.918015 4.101793 5 1 0 -0.668886 -1.068546 -1.046991 6 1 0 0.020217 0.019215 -0.223834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.770000 0.000000 3 H 5.369936 0.963140 0.000000 4 H 5.366058 0.963143 1.531199 0.000000 5 H 0.963020 4.904760 5.534261 5.529113 0.000000 6 H 0.964752 3.834008 4.434445 4.431897 1.528291 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.2519034 2.4275856 2.4257354 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.3414866546 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= 78 RedAO= T EigKep= 2.77D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002197 -0.004143 -0.002955 Rot= 1.000000 0.000363 -0.000347 -0.000094 Ang= 0.06 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920931411 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0032 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 0.000162931 0.000254530 0.001205614 2 8 -0.000068162 -0.000106280 -0.000793896 3 1 -0.000031140 0.000041180 0.000036737 4 1 0.000052798 -0.000010936 0.000036564 5 1 -0.000000010 -0.000001095 0.000014107 6 1 -0.000116417 -0.000177399 -0.000499125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205614 RMS 0.000372205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659985 RMS 0.000233164 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= -1.84D-04 DEPred=-1.77D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.01D-02 DXNew= 3.3232D-01 1.8018D-01 Trust test= 1.04D+00 RLast= 6.01D-02 DXMaxT set to 1.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07878 R2 -0.01483 0.55469 R3 0.11214 -0.00401 0.25167 R4 -0.00200 -0.00270 -0.00090 0.53762 R5 -0.00281 -0.00514 -0.00088 -0.00792 0.53861 R6 -0.04868 0.00096 -0.09452 -0.00088 -0.00088 A1 0.01482 0.02255 0.02164 0.00298 0.00342 A2 -0.00084 -0.00135 -0.00092 0.02518 0.02655 A3 -0.00072 -0.00167 -0.00023 -0.00372 -0.00267 A4 -0.00141 -0.00117 -0.00184 -0.00320 -0.00196 A5 -0.01657 0.00031 -0.03236 -0.00019 -0.00021 A6 0.00010 -0.00023 0.00018 0.00006 0.00008 D1 -0.00243 0.00079 -0.00471 -0.00047 -0.00045 D2 0.00240 -0.00078 0.00466 0.00050 0.00050 D3 -0.00206 0.00179 -0.00465 0.00159 0.00092 R6 A1 A2 A3 A4 R6 0.06540 A1 -0.00748 0.15608 A2 0.00254 -0.00165 0.07643 A3 -0.00118 0.00079 -0.02105 0.02742 A4 0.00033 0.00013 -0.02277 0.02266 0.02160 A5 0.02265 -0.00364 0.00439 -0.00180 -0.00127 A6 0.00014 -0.00016 0.00061 -0.00006 0.00079 D1 0.00228 -0.00102 -0.01478 0.00530 0.00564 D2 -0.00235 0.00098 0.01494 -0.00524 -0.00595 D3 0.00300 -0.00161 -0.00428 -0.00876 -0.00632 A5 A6 D1 D2 D3 A5 0.00901 A6 0.00009 0.00148 D1 -0.00022 -0.00038 0.00441 D2 0.00021 0.00021 -0.00427 0.00452 D3 0.00103 -0.00057 0.00167 -0.00164 0.00673 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00019 0.00067 0.00095 0.00219 Eigenvalues --- 0.09959 0.15083 0.27470 0.53164 0.54576 Eigenvalues --- 0.557401000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.22191543D-06 EMin= 1.54020221D-04 Quartic linear search produced a step of 0.03820. Iteration 1 RMS(Cart)= 0.01906037 RMS(Int)= 0.00033498 Iteration 2 RMS(Cart)= 0.00025780 RMS(Int)= 0.00014412 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014412 Iteration 1 RMS(Cart)= 0.00006848 RMS(Int)= 0.00004649 Iteration 2 RMS(Cart)= 0.00002224 RMS(Int)= 0.00005133 Iteration 3 RMS(Cart)= 0.00000722 RMS(Int)= 0.00005471 Iteration 4 RMS(Cart)= 0.00000235 RMS(Int)= 0.00005595 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.00005637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.01399 -0.00066 -0.00000 0.00000 -0.00000 9.01399 R2 1.81984 0.00000 0.00000 -0.00003 -0.00003 1.81981 R3 1.82312 -0.00060 -0.00098 -0.00060 -0.00112 1.82199 R4 1.82007 -0.00001 -0.00000 0.00001 0.00001 1.82008 R5 1.82008 -0.00002 -0.00000 0.00000 0.00000 1.82008 R6 7.24522 -0.00007 0.00144 -0.01421 -0.01231 7.23292 A1 1.83070 -0.00003 -0.00000 0.00033 0.00032 1.83102 A2 1.83768 -0.00007 0.00002 -0.00056 -0.00058 1.83710 A3 2.14913 0.00003 0.00016 -0.00525 -0.00511 2.14401 A4 2.14548 0.00004 0.00005 -0.00139 -0.00137 2.14411 A5 2.86799 -0.00001 -0.00126 0.03728 0.03619 2.90418 A6 3.14570 -0.00000 0.00015 -0.00408 -0.00394 3.14177 D1 1.86536 0.00002 -0.00011 0.00642 0.00629 1.87165 D2 -1.85410 -0.00002 0.00064 -0.01775 -0.01710 -1.87119 D3 2.59097 0.00001 0.00042 -0.01351 -0.01310 2.57787 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.048390 0.001800 NO RMS Displacement 0.019139 0.001200 NO Predicted change in Energy=-5.912445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.152345 -0.252005 -1.126560 2 8 0 0.162351 0.260602 3.605363 3 1 0 0.971007 0.110142 4.106444 4 1 0 -0.325274 0.924509 4.104455 5 1 0 -0.664072 -1.066007 -1.072598 6 1 0 0.006290 0.002498 -0.210229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.769999 0.000000 3 H 5.364458 0.963143 0.000000 4 H 5.364477 0.963143 1.530863 0.000000 5 H 0.963004 4.932158 5.556913 5.556871 0.000000 6 H 0.964157 3.827495 4.424470 4.424539 1.527995 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.2424451 2.4267009 2.4247577 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.3421189135 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= 78 RedAO= T EigKep= 2.76D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.003469 0.005453 0.006632 Rot= 1.000000 -0.000486 0.000469 0.000145 Ang= -0.08 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920931704 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0032 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 0.000030155 0.000049572 0.000657674 2 8 -0.000056128 -0.000091373 -0.000740371 3 1 -0.000002505 0.000008784 0.000008654 4 1 0.000008905 0.000001409 0.000008258 5 1 -0.000000426 -0.000001053 -0.000000314 6 1 0.000020000 0.000032662 0.000066099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740371 RMS 0.000235902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471529 RMS 0.000149130 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= -2.93D-07 DEPred=-5.91D-07 R= 4.95D-01 Trust test= 4.95D-01 RLast= 4.48D-02 DXMaxT set to 1.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08287 R2 -0.01483 0.55469 R3 0.12125 -0.00403 0.27197 R4 -0.00206 -0.00270 -0.00105 0.53759 R5 -0.00291 -0.00514 -0.00111 -0.00797 0.53855 R6 -0.05385 0.00098 -0.10605 -0.00091 -0.00088 A1 0.01543 0.02255 0.02301 0.00297 0.00341 A2 -0.00259 -0.00133 -0.00491 0.02491 0.02622 A3 -0.00047 -0.00167 0.00034 -0.00364 -0.00257 A4 -0.00120 -0.00117 -0.00134 -0.00311 -0.00185 A5 -0.01943 0.00033 -0.03875 -0.00022 -0.00023 A6 0.00001 -0.00023 -0.00001 0.00005 0.00006 D1 -0.00218 0.00079 -0.00415 -0.00040 -0.00037 D2 0.00209 -0.00078 0.00395 0.00042 0.00041 D3 -0.00206 0.00179 -0.00464 0.00162 0.00096 R6 A1 A2 A3 A4 R6 0.07161 A1 -0.00824 0.15617 A2 0.00389 -0.00188 0.07473 A3 -0.00125 0.00081 -0.02048 0.02725 A4 0.00033 0.00015 -0.02208 0.02246 0.02135 A5 0.02604 -0.00407 0.00501 -0.00181 -0.00124 A6 0.00020 -0.00017 0.00052 -0.00003 0.00082 D1 0.00217 -0.00099 -0.01430 0.00515 0.00547 D2 -0.00220 0.00095 0.01440 -0.00507 -0.00575 D3 0.00309 -0.00161 -0.00403 -0.00883 -0.00640 A5 A6 D1 D2 D3 A5 0.01084 A6 0.00012 0.00147 D1 -0.00025 -0.00035 0.00428 D2 0.00026 0.00018 -0.00413 0.00436 D3 0.00109 -0.00056 0.00161 -0.00158 0.00670 ITU= 0 1 0 Eigenvalues --- 0.00015 0.00019 0.00067 0.00111 0.00219 Eigenvalues --- 0.09726 0.15113 0.30031 0.53147 0.54576 Eigenvalues --- 0.557391000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.21003234D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.26890 0.73110 Iteration 1 RMS(Cart)= 0.01325366 RMS(Int)= 0.00015086 Iteration 2 RMS(Cart)= 0.00012524 RMS(Int)= 0.00004023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004023 Iteration 1 RMS(Cart)= 0.00001878 RMS(Int)= 0.00001251 Iteration 2 RMS(Cart)= 0.00000607 RMS(Int)= 0.00001381 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00001471 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00001504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.01399 -0.00047 0.00000 0.00000 0.00000 9.01399 R2 1.81981 0.00000 0.00002 -0.00001 0.00002 1.81983 R3 1.82199 -0.00018 0.00082 -0.00067 0.00003 1.82202 R4 1.82008 0.00000 -0.00000 0.00001 0.00001 1.82009 R5 1.82008 0.00000 -0.00000 0.00001 0.00001 1.82009 R6 7.23292 -0.00026 0.00900 -0.00003 0.00884 7.24176 A1 1.83102 0.00000 -0.00023 0.00003 -0.00020 1.83082 A2 1.83710 -0.00002 0.00042 -0.00062 -0.00022 1.83688 A3 2.14401 0.00001 0.00374 0.00103 0.00475 2.14876 A4 2.14411 0.00000 0.00100 0.00260 0.00358 2.14769 A5 2.90418 -0.00011 -0.02646 0.00200 -0.02450 2.87967 A6 3.14177 -0.00000 0.00288 -0.00271 0.00017 3.14194 D1 1.87165 -0.00000 -0.00460 -0.00747 -0.01208 1.85957 D2 -1.87119 0.00000 0.01250 -0.00226 0.01025 -1.86094 D3 2.57787 -0.00001 0.00958 0.00496 0.01453 2.59240 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.032686 0.001800 NO RMS Displacement 0.013268 0.001200 NO Predicted change in Energy=-1.586420D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.155169 -0.255946 -1.130007 2 8 0 0.164181 0.263160 3.600897 3 1 0 0.968306 0.105965 4.107185 4 1 0 -0.327652 0.920622 4.104383 5 1 0 -0.665626 -1.069116 -1.055301 6 1 0 0.013918 0.015054 -0.220282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.770000 0.000000 3 H 5.368553 0.963148 0.000000 4 H 5.367765 0.963149 1.530745 0.000000 5 H 0.963012 4.913626 5.540922 5.540364 0.000000 6 H 0.964174 3.832172 4.432391 4.431642 1.527895 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.8556946 2.4271241 2.4252274 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.3429586108 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= 78 RedAO= T EigKep= 2.77D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002404 -0.003280 -0.005224 Rot= 1.000000 0.000468 -0.000345 -0.000054 Ang= 0.07 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920931899 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0032 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 0.000040916 0.000067188 0.000678738 2 8 -0.000046360 -0.000074811 -0.000713050 3 1 0.000003407 -0.000004493 -0.000003891 4 1 -0.000005343 0.000000874 -0.000003899 5 1 0.000000263 -0.000000104 -0.000001724 6 1 0.000007117 0.000011346 0.000043826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713050 RMS 0.000233958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476791 RMS 0.000149884 Search for a local minimum. Step number 4 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 4 DE= -1.95D-07 DEPred=-1.59D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.43D-02 DXMaxT set to 1.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08337 R2 -0.01488 0.55469 R3 0.12232 -0.00414 0.27416 R4 -0.00192 -0.00271 -0.00079 0.53757 R5 -0.00283 -0.00514 -0.00096 -0.00799 0.53851 R6 -0.05406 0.00102 -0.10648 -0.00108 -0.00102 A1 0.01570 0.02254 0.02359 0.00302 0.00345 A2 -0.00134 -0.00138 -0.00231 0.02484 0.02608 A3 -0.00154 -0.00163 -0.00186 -0.00368 -0.00260 A4 -0.00207 -0.00113 -0.00313 -0.00312 -0.00184 A5 -0.01912 0.00034 -0.03799 -0.00023 -0.00024 A6 0.00003 -0.00023 0.00002 0.00004 0.00005 D1 -0.00248 0.00080 -0.00477 -0.00039 -0.00033 D2 0.00235 -0.00079 0.00449 0.00040 0.00036 D3 -0.00177 0.00178 -0.00404 0.00166 0.00102 R6 A1 A2 A3 A4 R6 0.07148 A1 -0.00845 0.15625 A2 0.00227 -0.00149 0.07431 A3 -0.00009 0.00054 -0.02098 0.02772 A4 0.00132 -0.00009 -0.02236 0.02285 0.02165 A5 0.02557 -0.00406 0.00462 -0.00167 -0.00112 A6 0.00016 -0.00016 0.00046 -0.00003 0.00084 D1 0.00253 -0.00109 -0.01422 0.00527 0.00553 D2 -0.00253 0.00103 0.01424 -0.00516 -0.00578 D3 0.00282 -0.00156 -0.00367 -0.00895 -0.00653 A5 A6 D1 D2 D3 A5 0.01040 A6 0.00011 0.00147 D1 -0.00018 -0.00034 0.00427 D2 0.00019 0.00016 -0.00411 0.00431 D3 0.00107 -0.00054 0.00154 -0.00149 0.00667 ITU= 0 0 1 0 Eigenvalues --- 0.00015 0.00019 0.00066 0.00098 0.00219 Eigenvalues --- 0.09780 0.15108 0.30270 0.53141 0.54576 Eigenvalues --- 0.557401000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.45013163D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.64311 0.33863 0.01826 Iteration 1 RMS(Cart)= 0.00413706 RMS(Int)= 0.00002188 Iteration 2 RMS(Cart)= 0.00001275 RMS(Int)= 0.00001642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001642 Iteration 1 RMS(Cart)= 0.00000766 RMS(Int)= 0.00000513 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.01399 -0.00048 -0.00000 0.00000 0.00000 9.01399 R2 1.81983 -0.00000 -0.00001 0.00000 -0.00000 1.81983 R3 1.82202 -0.00020 0.00001 0.00008 0.00004 1.82207 R4 1.82009 0.00000 -0.00000 0.00000 -0.00000 1.82009 R5 1.82009 0.00000 -0.00000 0.00000 -0.00000 1.82009 R6 7.24176 -0.00025 -0.00293 0.00016 -0.00282 7.23893 A1 1.83082 0.00000 0.00007 -0.00001 0.00006 1.83087 A2 1.83688 0.00001 0.00009 -0.00001 0.00009 1.83697 A3 2.14876 -0.00000 -0.00160 -0.00007 -0.00167 2.14710 A4 2.14769 -0.00001 -0.00125 -0.00033 -0.00157 2.14612 A5 2.87967 -0.00009 0.00808 -0.00063 0.00743 2.88710 A6 3.14194 0.00000 0.00001 -0.00009 -0.00008 3.14186 D1 1.85957 -0.00001 0.00420 -0.00052 0.00368 1.86324 D2 -1.86094 0.00001 -0.00335 -0.00119 -0.00454 -1.86548 D3 2.59240 -0.00001 -0.00495 -0.00067 -0.00562 2.58678 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009937 0.001800 NO RMS Displacement 0.004135 0.001200 NO Predicted change in Energy=-1.264856D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.154398 -0.254625 -1.128894 2 8 0 0.163432 0.262073 3.602376 3 1 0 0.969129 0.107171 4.106866 4 1 0 -0.326728 0.922085 4.104154 5 1 0 -0.664898 -1.068326 -1.060560 6 1 0 0.011422 0.011360 -0.217066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.770001 0.000000 3 H 5.367159 0.963148 0.000000 4 H 5.366483 0.963148 1.530797 0.000000 5 H 0.963011 4.919254 5.545640 5.545301 0.000000 6 H 0.964196 3.830679 4.429760 4.429075 1.527943 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.9239174 2.4270256 2.4251194 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.3426588758 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= 78 RedAO= T EigKep= 2.76D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000565 0.001035 0.001712 Rot= 1.000000 -0.000174 0.000109 -0.000002 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920931912 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0032 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 0.000042367 0.000069361 0.000697860 2 8 -0.000049193 -0.000079868 -0.000723355 3 1 -0.000000708 0.000001132 0.000000753 4 1 0.000001254 -0.000000302 0.000000830 5 1 0.000000248 0.000000033 -0.000001003 6 1 0.000006032 0.000009645 0.000024915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723355 RMS 0.000238795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483929 RMS 0.000152017 Search for a local minimum. Step number 5 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 4 5 DE= -1.37D-08 DEPred=-1.26D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.16D-02 DXMaxT set to 1.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07887 R2 -0.01483 0.55469 R3 0.11309 -0.00403 0.25525 R4 -0.00215 -0.00270 -0.00127 0.53759 R5 -0.00304 -0.00513 -0.00140 -0.00798 0.53851 R6 -0.04866 0.00097 -0.09551 -0.00078 -0.00076 A1 0.01489 0.02255 0.02196 0.00298 0.00342 A2 -0.00163 -0.00135 -0.00297 0.02494 0.02610 A3 -0.00164 -0.00165 -0.00203 -0.00384 -0.00273 A4 -0.00205 -0.00116 -0.00305 -0.00324 -0.00193 A5 -0.01766 0.00034 -0.03503 -0.00010 -0.00013 A6 0.00003 -0.00023 0.00001 0.00003 0.00004 D1 -0.00229 0.00080 -0.00436 -0.00039 -0.00032 D2 0.00223 -0.00078 0.00423 0.00040 0.00035 D3 -0.00146 0.00178 -0.00339 0.00173 0.00109 R6 A1 A2 A3 A4 R6 0.06501 A1 -0.00748 0.15611 A2 0.00255 -0.00146 0.07470 A3 -0.00000 0.00049 -0.02183 0.02836 A4 0.00130 -0.00012 -0.02299 0.02341 0.02213 A5 0.02395 -0.00382 0.00492 -0.00183 -0.00129 A6 0.00015 -0.00015 0.00041 -0.00003 0.00084 D1 0.00232 -0.00107 -0.01423 0.00541 0.00563 D2 -0.00243 0.00104 0.01419 -0.00529 -0.00586 D3 0.00249 -0.00151 -0.00326 -0.00910 -0.00670 A5 A6 D1 D2 D3 A5 0.01008 A6 0.00010 0.00146 D1 -0.00027 -0.00033 0.00426 D2 0.00025 0.00015 -0.00408 0.00427 D3 0.00102 -0.00053 0.00145 -0.00140 0.00663 ITU= 0 0 0 1 0 Eigenvalues --- 0.00015 0.00019 0.00066 0.00096 0.00219 Eigenvalues --- 0.09935 0.15085 0.27775 0.53147 0.54576 Eigenvalues --- 0.557391000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.78205152D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10573 0.13134 -0.19510 -0.04197 Iteration 1 RMS(Cart)= 0.00191898 RMS(Int)= 0.00000903 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000849 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000849 Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.01399 -0.00048 0.00000 0.00000 -0.00000 9.01399 R2 1.81983 -0.00000 0.00000 -0.00000 0.00000 1.81983 R3 1.82207 -0.00021 -0.00004 0.00009 0.00008 1.82214 R4 1.82009 -0.00000 0.00000 -0.00000 -0.00000 1.82009 R5 1.82009 -0.00000 0.00000 -0.00000 0.00000 1.82009 R6 7.23893 -0.00024 0.00128 -0.00009 0.00122 7.24015 A1 1.83087 0.00000 -0.00003 0.00001 -0.00002 1.83085 A2 1.83697 -0.00000 -0.00007 0.00005 -0.00002 1.83696 A3 2.14710 0.00000 0.00074 0.00001 0.00074 2.14784 A4 2.14612 -0.00000 0.00062 -0.00005 0.00057 2.14669 A5 2.88710 -0.00009 -0.00350 -0.00000 -0.00350 2.88361 A6 3.14186 0.00000 -0.00013 0.00021 0.00008 3.14194 D1 1.86324 -0.00001 -0.00221 -0.00008 -0.00230 1.86095 D2 -1.86548 0.00000 0.00123 -0.00004 0.00119 -1.86429 D3 2.58678 -0.00001 0.00230 0.00003 0.00233 2.58911 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004658 0.001800 NO RMS Displacement 0.001917 0.001200 NO Predicted change in Energy=-3.623907D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.154884 -0.255157 -1.129401 2 8 0 0.163710 0.262516 3.601710 3 1 0 0.968684 0.106438 4.106992 4 1 0 -0.327009 0.921593 4.104171 5 1 0 -0.664974 -1.068861 -1.058095 6 1 0 0.012431 0.013209 -0.218501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.770000 0.000000 3 H 5.367771 0.963148 0.000000 4 H 5.366995 0.963148 1.530786 0.000000 5 H 0.963011 4.916611 5.543310 5.543024 0.000000 6 H 0.964237 3.831325 4.430914 4.430110 1.527963 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.8770084 2.4270829 2.4251821 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.3425987347 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= 78 RedAO= T EigKep= 2.76D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000430 -0.000408 -0.000775 Rot= 1.000000 0.000069 -0.000058 -0.000017 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920931916 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0032 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 0.000051946 0.000084374 0.000735406 2 8 -0.000048334 -0.000078558 -0.000721051 3 1 0.000000191 -0.000000088 -0.000000199 4 1 -0.000000288 -0.000000061 -0.000000159 5 1 0.000000036 -0.000000139 0.000000496 6 1 -0.000003551 -0.000005529 -0.000014493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735406 RMS 0.000244871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497011 RMS 0.000156028 Search for a local minimum. Step number 6 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 4 5 6 DE= -3.63D-09 DEPred=-3.62D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.17D-03 DXMaxT set to 1.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07975 R2 -0.01483 0.55469 R3 0.11534 -0.00404 0.26087 R4 -0.00185 -0.00270 -0.00055 0.53762 R5 -0.00273 -0.00514 -0.00068 -0.00797 0.53851 R6 -0.04894 0.00100 -0.09653 -0.00096 -0.00095 A1 0.01469 0.02255 0.02157 0.00303 0.00348 A2 -0.00028 -0.00134 0.00015 0.02511 0.02618 A3 -0.00214 -0.00169 -0.00323 -0.00405 -0.00293 A4 -0.00270 -0.00118 -0.00456 -0.00343 -0.00209 A5 -0.01776 0.00036 -0.03539 -0.00017 -0.00021 A6 -0.00005 -0.00023 -0.00016 0.00002 0.00002 D1 -0.00263 0.00079 -0.00514 -0.00043 -0.00035 D2 0.00274 -0.00078 0.00538 0.00044 0.00037 D3 -0.00165 0.00180 -0.00384 0.00179 0.00116 R6 A1 A2 A3 A4 R6 0.06455 A1 -0.00721 0.15600 A2 0.00147 -0.00117 0.07538 A3 0.00042 0.00042 -0.02292 0.02913 A4 0.00182 -0.00022 -0.02390 0.02412 0.02279 A5 0.02377 -0.00370 0.00446 -0.00167 -0.00108 A6 0.00024 -0.00017 0.00037 -0.00004 0.00084 D1 0.00259 -0.00112 -0.01441 0.00563 0.00582 D2 -0.00288 0.00113 0.01431 -0.00550 -0.00604 D3 0.00262 -0.00155 -0.00292 -0.00920 -0.00681 A5 A6 D1 D2 D3 A5 0.01001 A6 0.00013 0.00146 D1 -0.00016 -0.00031 0.00431 D2 0.00006 0.00013 -0.00413 0.00431 D3 0.00108 -0.00051 0.00140 -0.00135 0.00662 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00015 0.00019 0.00065 0.00096 0.00219 Eigenvalues --- 0.10151 0.15105 0.28160 0.53157 0.54576 Eigenvalues --- 0.557401000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-8.34772494D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.76743 0.36113 -0.12856 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00101632 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000020 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 9.01399 -0.00050 0.00000 0.00000 0.00000 9.01399 R2 1.81983 0.00000 -0.00000 -0.00000 -0.00000 1.81983 R3 1.82214 -0.00024 -0.00001 -0.00002 -0.00003 1.82212 R4 1.82009 0.00000 -0.00000 0.00000 0.00000 1.82009 R5 1.82009 0.00000 -0.00000 0.00000 -0.00000 1.82009 R6 7.24015 -0.00023 -0.00065 -0.00002 -0.00067 7.23949 A1 1.83085 -0.00000 0.00001 0.00000 0.00001 1.83086 A2 1.83696 -0.00000 0.00002 -0.00001 0.00000 1.83696 A3 2.14784 0.00000 -0.00039 0.00003 -0.00036 2.14748 A4 2.14669 -0.00000 -0.00033 0.00003 -0.00031 2.14638 A5 2.88361 -0.00008 0.00177 0.00010 0.00187 2.88548 A6 3.14194 0.00000 -0.00003 -0.00001 -0.00004 3.14190 D1 1.86095 -0.00000 0.00101 -0.00006 0.00094 1.86189 D2 -1.86429 0.00000 -0.00086 0.00000 -0.00086 -1.86515 D3 2.58911 -0.00000 -0.00126 0.00008 -0.00118 2.58793 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002495 0.001800 NO RMS Displacement 0.001017 0.001200 YES Predicted change in Energy=-6.460540D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.154667 -0.254849 -1.129136 2 8 0 0.163561 0.262298 3.602057 3 1 0 0.968888 0.106759 4.106943 4 1 0 -0.326813 0.921904 4.104160 5 1 0 -0.664846 -1.068634 -1.059415 6 1 0 0.011834 0.012260 -0.217734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.770000 0.000000 3 H 5.367463 0.963148 0.000000 4 H 5.366728 0.963148 1.530787 0.000000 5 H 0.963011 4.918024 5.544538 5.544278 0.000000 6 H 0.964222 3.830971 4.430317 4.429549 1.527959 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.9050132 2.4270511 2.4251471 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.3425965760 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= 78 RedAO= T EigKep= 2.76D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000182 0.000250 0.000404 Rot= 1.000000 -0.000038 0.000027 0.000003 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920931916 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0032 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 0.000048276 0.000078567 0.000721651 2 8 -0.000048556 -0.000078941 -0.000721550 3 1 0.000000106 0.000000097 -0.000000053 4 1 -0.000000098 -0.000000050 -0.000000004 5 1 0.000000083 -0.000000080 0.000000014 6 1 0.000000189 0.000000406 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721651 RMS 0.000242500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000492276 RMS 0.000154527 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -6.18D-10 DEPred=-6.46D-10 R= 9.56D-01 Trust test= 9.56D-01 RLast= 2.68D-03 DXMaxT set to 1.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07963 R2 -0.01483 0.55469 R3 0.11500 -0.00401 0.25992 R4 -0.00197 -0.00269 -0.00077 0.53763 R5 -0.00285 -0.00513 -0.00089 -0.00797 0.53849 R6 -0.04889 0.00105 -0.09639 -0.00071 -0.00072 A1 0.01475 0.02254 0.02168 0.00302 0.00348 A2 -0.00091 -0.00129 -0.00107 0.02514 0.02615 A3 -0.00179 -0.00174 -0.00252 -0.00419 -0.00305 A4 -0.00234 -0.00123 -0.00384 -0.00354 -0.00218 A5 -0.01776 0.00038 -0.03540 -0.00010 -0.00015 A6 -0.00003 -0.00023 -0.00009 0.00001 0.00002 D1 -0.00250 0.00079 -0.00489 -0.00043 -0.00033 D2 0.00257 -0.00077 0.00501 0.00042 0.00034 D3 -0.00167 0.00181 -0.00387 0.00186 0.00124 R6 A1 A2 A3 A4 R6 0.06435 A1 -0.00733 0.15601 A2 0.00231 -0.00119 0.07547 A3 0.00005 0.00048 -0.02358 0.02963 A4 0.00142 -0.00017 -0.02436 0.02458 0.02317 A5 0.02368 -0.00373 0.00467 -0.00175 -0.00117 A6 0.00022 -0.00016 0.00034 -0.00005 0.00084 D1 0.00243 -0.00112 -0.01437 0.00572 0.00587 D2 -0.00270 0.00113 0.01420 -0.00557 -0.00607 D3 0.00258 -0.00157 -0.00257 -0.00932 -0.00695 A5 A6 D1 D2 D3 A5 0.00998 A6 0.00012 0.00146 D1 -0.00020 -0.00031 0.00429 D2 0.00011 0.00013 -0.00410 0.00425 D3 0.00107 -0.00049 0.00134 -0.00127 0.00659 ITU= 0 0 0 0 0 1 0 Eigenvalues --- 0.00014 0.00019 0.00065 0.00099 0.00219 Eigenvalues --- 0.10253 0.15097 0.28079 0.53159 0.54576 Eigenvalues --- 0.557391000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-3.65911879D-10. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.52868 0.47132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00048027 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 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 9.01399 -0.00049 -0.00000 0.00000 0.00000 9.01399 R2 1.81983 -0.00000 0.00000 -0.00000 0.00000 1.81983 R3 1.82212 -0.00023 0.00001 -0.00001 -0.00000 1.82211 R4 1.82009 0.00000 -0.00000 -0.00000 -0.00000 1.82009 R5 1.82009 0.00000 0.00000 -0.00000 -0.00000 1.82009 R6 7.23949 -0.00023 0.00031 0.00001 0.00033 7.23982 A1 1.83086 -0.00000 -0.00001 0.00000 -0.00001 1.83085 A2 1.83696 -0.00000 -0.00000 0.00000 0.00000 1.83696 A3 2.14748 0.00000 0.00017 -0.00000 0.00016 2.14765 A4 2.14638 -0.00000 0.00014 -0.00000 0.00014 2.14653 A5 2.88548 -0.00009 -0.00088 -0.00000 -0.00088 2.88459 A6 3.14190 0.00000 0.00002 -0.00001 0.00001 3.14191 D1 1.86189 -0.00000 -0.00045 -0.00001 -0.00045 1.86144 D2 -1.86515 0.00000 0.00041 -0.00001 0.00040 -1.86475 D3 2.58793 -0.00001 0.00056 -0.00001 0.00055 2.58848 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001181 0.001800 YES RMS Displacement 0.000480 0.001200 YES Predicted change in Energy=-1.100146D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.77 -DE/DX = -0.0005 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9642 -DE/DX = -0.0002 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 3.831 -DE/DX = -0.0002 ! ! A1 A(5,1,6) 104.9006 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2499 -DE/DX = 0.0 ! ! A3 A(3,2,6) 123.0418 -DE/DX = 0.0 ! ! A4 A(4,2,6) 122.9787 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 165.3256 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0176 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 106.6786 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -106.8652 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 148.2775 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01244593 RMS(Int)= 0.00832538 Iteration 2 RMS(Cart)= 0.00004821 RMS(Int)= 0.00832535 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00832535 Iteration 1 RMS(Cart)= 0.00401556 RMS(Int)= 0.00269433 Iteration 2 RMS(Cart)= 0.00129837 RMS(Int)= 0.00297471 Iteration 3 RMS(Cart)= 0.00042016 RMS(Int)= 0.00316926 Iteration 4 RMS(Cart)= 0.00013600 RMS(Int)= 0.00324076 Iteration 5 RMS(Cart)= 0.00004403 RMS(Int)= 0.00326471 Iteration 6 RMS(Cart)= 0.00001425 RMS(Int)= 0.00327255 Iteration 7 RMS(Cart)= 0.00000461 RMS(Int)= 0.00327510 Iteration 8 RMS(Cart)= 0.00000149 RMS(Int)= 0.00327592 Iteration 9 RMS(Cart)= 0.00000048 RMS(Int)= 0.00327619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.156253 -0.257434 -1.145188 2 8 0 0.165390 0.265330 3.615407 3 1 0 0.971035 0.110046 4.119864 4 1 0 -0.324782 0.925297 4.117232 5 1 0 -0.666672 -1.071617 -1.082161 6 1 0 0.009240 0.008116 -0.218279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.800000 0.000000 3 H 5.396906 0.963148 0.000000 4 H 5.396324 0.963148 1.530941 0.000000 5 H 0.963013 4.954482 5.580275 5.580165 0.000000 6 H 0.978297 3.845477 4.444651 4.444035 1.539146 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.1858305 2.3973810 2.3954874 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.2113656291 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= 78 RedAO= T EigKep= 2.83D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000343 -0.000555 -0.001785 Rot= 1.000000 0.000168 -0.000100 0.000005 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920708463 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 0.002595286 0.004161805 0.012950594 2 8 -0.000054698 -0.000088977 -0.000739551 3 1 -0.000014548 0.000017025 0.000012800 4 1 0.000021414 -0.000005907 0.000012766 5 1 -0.000056768 -0.000089971 0.000423193 6 1 -0.002490686 -0.003993976 -0.012659802 ------------------------------------------------------------------- Cartesian Forces: Max 0.012950594 RMS 0.004564048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009518511 RMS 0.002972409 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 0.07963 R2 -0.01483 0.55469 R3 0.11500 -0.00401 0.25992 R4 -0.00197 -0.00269 -0.00077 0.53763 R5 -0.00285 -0.00513 -0.00089 -0.00797 0.53849 R6 -0.04889 0.00105 -0.09639 -0.00071 -0.00072 A1 0.01475 0.02254 0.02168 0.00302 0.00348 A2 -0.00091 -0.00129 -0.00107 0.02514 0.02615 A3 -0.00179 -0.00174 -0.00252 -0.00419 -0.00305 A4 -0.00234 -0.00123 -0.00384 -0.00354 -0.00218 A5 -0.01776 0.00038 -0.03540 -0.00010 -0.00015 A6 -0.00003 -0.00023 -0.00009 0.00001 0.00002 D1 -0.00250 0.00079 -0.00489 -0.00043 -0.00033 D2 0.00257 -0.00077 0.00501 0.00042 0.00034 D3 -0.00167 0.00181 -0.00387 0.00186 0.00124 R6 A1 A2 A3 A4 R6 0.06435 A1 -0.00733 0.15601 A2 0.00231 -0.00119 0.07547 A3 0.00005 0.00048 -0.02358 0.02963 A4 0.00142 -0.00017 -0.02436 0.02458 0.02317 A5 0.02368 -0.00373 0.00467 -0.00175 -0.00117 A6 0.00022 -0.00016 0.00034 -0.00005 0.00084 D1 0.00243 -0.00112 -0.01437 0.00572 0.00587 D2 -0.00270 0.00113 0.01420 -0.00557 -0.00607 D3 0.00258 -0.00157 -0.00257 -0.00932 -0.00695 A5 A6 D1 D2 D3 A5 0.00998 A6 0.00012 0.00146 D1 -0.00020 -0.00031 0.00429 D2 0.00011 0.00013 -0.00410 0.00425 D3 0.00107 -0.00049 0.00134 -0.00127 0.00659 ITU= 0 Eigenvalues --- 0.00014 0.00019 0.00065 0.00100 0.00219 Eigenvalues --- 0.10253 0.15097 0.28045 0.53158 0.54576 Eigenvalues --- 0.557391000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.58919472D-04 EMin= 1.43952778D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02761364 RMS(Int)= 0.00063893 Iteration 2 RMS(Cart)= 0.00058390 RMS(Int)= 0.00022234 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00022234 Iteration 1 RMS(Cart)= 0.00010958 RMS(Int)= 0.00007107 Iteration 2 RMS(Cart)= 0.00003509 RMS(Int)= 0.00007842 Iteration 3 RMS(Cart)= 0.00001124 RMS(Int)= 0.00008347 Iteration 4 RMS(Cart)= 0.00000360 RMS(Int)= 0.00008530 Iteration 5 RMS(Cart)= 0.00000115 RMS(Int)= 0.00008591 Iteration 6 RMS(Cart)= 0.00000037 RMS(Int)= 0.00008611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.07068 -0.00477 0.00000 0.00000 0.00000 9.07068 R2 1.81983 0.00013 0.00000 0.00002 0.00002 1.81985 R3 1.84871 -0.00952 0.00000 -0.02658 -0.02588 1.82283 R4 1.82009 -0.00001 0.00000 -0.00004 -0.00004 1.82004 R5 1.82009 -0.00001 0.00000 -0.00005 -0.00005 1.82004 R6 7.26690 0.00405 0.00000 0.04372 0.04443 7.31133 A1 1.83086 -0.00076 0.00000 -0.00033 -0.00033 1.83053 A2 1.83722 0.00006 0.00000 0.00048 0.00048 1.83770 A3 2.14759 -0.00001 0.00000 0.00082 0.00078 2.14837 A4 2.14670 0.00007 0.00000 0.00510 0.00509 2.15180 A5 2.89435 0.00142 0.00000 -0.04856 -0.04827 2.84608 A6 3.14190 -0.00000 0.00000 -0.00547 -0.00546 3.13644 D1 1.86199 0.00019 0.00000 -0.00229 -0.00225 1.85975 D2 -1.86531 -0.00019 0.00000 0.02220 0.02215 -1.84315 D3 2.58908 0.00020 0.00000 0.01045 0.01051 2.59959 Item Value Threshold Converged? Maximum Force 0.007276 0.000450 NO RMS Force 0.002657 0.000300 NO Maximum Displacement 0.069733 0.001800 NO RMS Displacement 0.027421 0.001200 NO Predicted change in Energy=-1.802014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.157575 -0.265873 -1.148427 2 8 0 0.165754 0.266613 3.610975 3 1 0 0.968337 0.105756 4.118515 4 1 0 -0.330018 0.917420 4.119172 5 1 0 -0.672131 -1.073343 -1.045260 6 1 0 0.023592 0.029165 -0.248101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.800000 0.000000 3 H 5.398747 0.963125 0.000000 4 H 5.401622 0.963121 1.531184 0.000000 5 H 0.963026 4.917119 5.544906 5.545407 0.000000 6 H 0.964602 3.868987 4.468304 4.470695 1.528076 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.7293096 2.3982051 2.3964504 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.2740268391 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= 78 RedAO= T EigKep= 2.79D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000937 -0.008545 -0.005065 Rot= 1.000000 0.000757 -0.000059 0.000471 Ang= 0.10 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920890459 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0032 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 0.000136054 0.000236988 0.001086040 2 8 -0.000068176 -0.000110355 -0.000794233 3 1 -0.000022817 0.000039621 0.000047574 4 1 0.000045868 -0.000000469 0.000050622 5 1 -0.000000850 -0.000006988 0.000002327 6 1 -0.000090080 -0.000158798 -0.000392330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086040 RMS 0.000341412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605784 RMS 0.000209610 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= -1.82D-04 DEPred=-1.80D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 3.3232D-01 2.2524D-01 Trust test= 1.01D+00 RLast= 7.51D-02 DXMaxT set to 2.25D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07799 R2 -0.01476 0.55468 R3 0.11091 -0.00384 0.24991 R4 -0.00199 -0.00269 -0.00081 0.53763 R5 -0.00283 -0.00513 -0.00085 -0.00797 0.53849 R6 -0.04796 0.00100 -0.09383 -0.00069 -0.00074 A1 0.01473 0.02255 0.02155 0.00302 0.00348 A2 -0.00119 -0.00128 -0.00167 0.02514 0.02615 A3 -0.00059 -0.00178 0.00008 -0.00419 -0.00305 A4 -0.00126 -0.00126 -0.00150 -0.00353 -0.00218 A5 -0.01678 0.00034 -0.03309 -0.00010 -0.00015 A6 0.00008 -0.00024 0.00014 0.00002 0.00002 D1 -0.00236 0.00078 -0.00456 -0.00043 -0.00033 D2 0.00231 -0.00076 0.00443 0.00042 0.00034 D3 -0.00208 0.00182 -0.00474 0.00186 0.00124 R6 A1 A2 A3 A4 R6 0.06410 A1 -0.00743 0.15606 A2 0.00261 -0.00125 0.07549 A3 -0.00114 0.00070 -0.02361 0.02963 A4 0.00036 0.00002 -0.02439 0.02455 0.02313 A5 0.02295 -0.00366 0.00476 -0.00217 -0.00155 A6 0.00011 -0.00014 0.00034 -0.00005 0.00084 D1 0.00232 -0.00111 -0.01436 0.00567 0.00583 D2 -0.00247 0.00110 0.01420 -0.00552 -0.00602 D3 0.00301 -0.00166 -0.00254 -0.00937 -0.00699 A5 A6 D1 D2 D3 A5 0.00950 A6 0.00009 0.00146 D1 -0.00026 -0.00031 0.00428 D2 0.00021 0.00013 -0.00408 0.00423 D3 0.00119 -0.00050 0.00135 -0.00128 0.00663 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00020 0.00066 0.00101 0.00218 Eigenvalues --- 0.10251 0.15077 0.27408 0.53160 0.54576 Eigenvalues --- 0.557381000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.97531697D-06 EMin= 1.44546626D-04 Quartic linear search produced a step of 0.02729. Iteration 1 RMS(Cart)= 0.02138336 RMS(Int)= 0.00042378 Iteration 2 RMS(Cart)= 0.00031298 RMS(Int)= 0.00019299 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019299 Iteration 1 RMS(Cart)= 0.00009333 RMS(Int)= 0.00006252 Iteration 2 RMS(Cart)= 0.00003020 RMS(Int)= 0.00006903 Iteration 3 RMS(Cart)= 0.00000977 RMS(Int)= 0.00007354 Iteration 4 RMS(Cart)= 0.00000316 RMS(Int)= 0.00007520 Iteration 5 RMS(Cart)= 0.00000102 RMS(Int)= 0.00007575 Iteration 6 RMS(Cart)= 0.00000033 RMS(Int)= 0.00007593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.07068 -0.00061 0.00000 0.00000 0.00000 9.07068 R2 1.81985 0.00001 0.00000 -0.00003 -0.00003 1.81983 R3 1.82283 -0.00052 -0.00071 -0.00106 -0.00115 1.82169 R4 1.82004 -0.00000 -0.00000 0.00004 0.00004 1.82008 R5 1.82004 0.00000 -0.00000 0.00004 0.00004 1.82008 R6 7.31133 -0.00010 0.00121 -0.01743 -0.01559 7.29574 A1 1.83053 -0.00000 -0.00001 0.00051 0.00050 1.83103 A2 1.83770 -0.00008 0.00001 -0.00088 -0.00086 1.83684 A3 2.14837 0.00004 0.00002 0.00048 0.00050 2.14887 A4 2.15180 0.00004 0.00014 -0.00137 -0.00123 2.15057 A5 2.84608 -0.00001 -0.00132 0.04300 0.04191 2.88800 A6 3.13644 0.00001 -0.00015 0.00585 0.00570 3.14213 D1 1.85975 0.00002 -0.00006 0.00357 0.00352 1.86327 D2 -1.84315 -0.00002 0.00060 -0.01119 -0.01060 -1.85375 D3 2.59959 0.00001 0.00029 -0.00276 -0.00246 2.59714 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.056724 0.001800 NO RMS Displacement 0.021503 0.001200 NO Predicted change in Energy=-1.116342D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.155286 -0.258265 -1.144229 2 8 0 0.166497 0.267194 3.616059 3 1 0 0.970849 0.110408 4.122106 4 1 0 -0.326712 0.922456 4.121058 5 1 0 -0.668829 -1.069996 -1.075277 6 1 0 0.011439 0.007941 -0.232843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.800000 0.000000 3 H 5.397998 0.963145 0.000000 4 H 5.398772 0.963144 1.530715 0.000000 5 H 0.963011 4.949190 5.576261 5.575734 0.000000 6 H 0.963996 3.860739 4.460555 4.461742 1.527877 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.3485328 2.3969392 2.3950336 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.2734830863 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= 78 RedAO= T EigKep= 2.78D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.002398 0.008198 0.006142 Rot= 1.000000 -0.000553 0.000078 -0.000304 Ang= -0.07 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920891223 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0032 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 0.000007467 0.000013493 0.000517018 2 8 -0.000047630 -0.000078869 -0.000690949 3 1 0.000006210 -0.000004644 -0.000003725 4 1 -0.000006729 0.000004274 -0.000004560 5 1 0.000001974 0.000001941 -0.000001676 6 1 0.000038709 0.000063805 0.000183892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690949 RMS 0.000209894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415833 RMS 0.000136113 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= -7.64D-07 DEPred=-1.12D-06 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 3.7880D-01 1.3965D-01 Trust test= 6.84D-01 RLast= 4.66D-02 DXMaxT set to 2.25D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08786 R2 -0.01525 0.55471 R3 0.13254 -0.00492 0.29711 R4 -0.00169 -0.00271 -0.00014 0.53764 R5 -0.00261 -0.00514 -0.00034 -0.00797 0.53849 R6 -0.05871 0.00153 -0.11754 -0.00101 -0.00095 A1 0.01548 0.02251 0.02327 0.00303 0.00349 A2 0.00129 -0.00140 0.00340 0.02524 0.02626 A3 -0.00197 -0.00171 -0.00282 -0.00424 -0.00310 A4 -0.00310 -0.00117 -0.00536 -0.00360 -0.00224 A5 -0.02198 0.00059 -0.04438 -0.00026 -0.00028 A6 -0.00013 -0.00022 -0.00029 0.00001 0.00001 D1 -0.00338 0.00083 -0.00675 -0.00047 -0.00036 D2 0.00339 -0.00082 0.00674 0.00046 0.00037 D3 -0.00275 0.00186 -0.00616 0.00184 0.00122 R6 A1 A2 A3 A4 R6 0.07570 A1 -0.00820 0.15608 A2 -0.00033 -0.00090 0.07541 A3 0.00044 0.00053 -0.02370 0.02973 A4 0.00246 -0.00020 -0.02454 0.02469 0.02333 A5 0.02866 -0.00410 0.00366 -0.00152 -0.00069 A6 0.00037 -0.00017 0.00035 -0.00005 0.00084 D1 0.00347 -0.00121 -0.01451 0.00577 0.00597 D2 -0.00369 0.00121 0.01435 -0.00562 -0.00617 D3 0.00377 -0.00173 -0.00263 -0.00931 -0.00690 A5 A6 D1 D2 D3 A5 0.01216 A6 0.00018 0.00145 D1 0.00024 -0.00030 0.00437 D2 -0.00032 0.00012 -0.00417 0.00433 D3 0.00152 -0.00049 0.00141 -0.00134 0.00667 ITU= 1 1 0 Eigenvalues --- 0.00014 0.00019 0.00065 0.00104 0.00218 Eigenvalues --- 0.10263 0.15163 0.32960 0.53161 0.54576 Eigenvalues --- 0.557451000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.98461060D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74323 0.25677 Iteration 1 RMS(Cart)= 0.00614898 RMS(Int)= 0.00004758 Iteration 2 RMS(Cart)= 0.00002863 RMS(Int)= 0.00003423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003423 Iteration 1 RMS(Cart)= 0.00001652 RMS(Int)= 0.00001097 Iteration 2 RMS(Cart)= 0.00000533 RMS(Int)= 0.00001211 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00001290 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.07068 -0.00042 -0.00000 0.00000 0.00000 9.07069 R2 1.81983 -0.00000 0.00001 0.00000 0.00001 1.81983 R3 1.82169 -0.00009 0.00029 0.00006 0.00025 1.82194 R4 1.82008 0.00000 -0.00001 0.00001 0.00000 1.82008 R5 1.82008 0.00000 -0.00001 0.00002 0.00000 1.82008 R6 7.29574 -0.00029 0.00400 0.00021 0.00410 7.29984 A1 1.83103 0.00000 -0.00013 -0.00001 -0.00014 1.83089 A2 1.83684 0.00001 0.00022 -0.00015 0.00007 1.83691 A3 2.14887 -0.00000 -0.00013 0.00150 0.00138 2.15024 A4 2.15057 -0.00001 0.00032 -0.00098 -0.00066 2.14991 A5 2.88800 -0.00012 -0.01076 -0.00073 -0.01153 2.87646 A6 3.14213 -0.00000 -0.00146 0.00100 -0.00046 3.14167 D1 1.86327 -0.00001 -0.00090 -0.00616 -0.00706 1.85620 D2 -1.85375 0.00001 0.00272 -0.00523 -0.00250 -1.85625 D3 2.59714 -0.00001 0.00063 0.00119 0.00182 2.59895 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.015537 0.001800 NO RMS Displacement 0.006161 0.001200 NO Predicted change in Energy=-7.627286D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.157153 -0.259569 -1.145472 2 8 0 0.166515 0.267110 3.614555 3 1 0 0.969433 0.107766 4.122082 4 1 0 -0.326712 0.922156 4.119821 5 1 0 -0.667849 -1.072243 -1.067055 6 1 0 0.013724 0.014519 -0.237057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.800000 0.000000 3 H 5.399190 0.963147 0.000000 4 H 5.398938 0.963147 1.530760 0.000000 5 H 0.963015 4.940394 5.567786 5.567556 0.000000 6 H 0.964127 3.862908 4.463649 4.463417 1.527903 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.9375578 2.3972649 2.3954052 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.2736951322 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= 78 RedAO= T EigKep= 2.78D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002015 -0.001331 -0.001814 Rot= 1.000000 0.000081 -0.000157 -0.000122 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920891319 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0032 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 0.000035537 0.000058911 0.000643501 2 8 -0.000047155 -0.000076701 -0.000696778 3 1 0.000000437 -0.000000571 -0.000000744 4 1 -0.000000656 0.000000211 -0.000000873 5 1 0.000000625 0.000000323 -0.000001955 6 1 0.000011213 0.000017826 0.000056849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696778 RMS 0.000225600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457610 RMS 0.000144029 Search for a local minimum. Step number 4 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 4 DE= -9.68D-08 DEPred=-7.63D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.46D-02 DXMaxT set to 2.25D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08458 R2 -0.01506 0.55470 R3 0.12567 -0.00452 0.28273 R4 -0.00195 -0.00270 -0.00069 0.53765 R5 -0.00292 -0.00514 -0.00099 -0.00795 0.53851 R6 -0.05377 0.00128 -0.10704 -0.00065 -0.00054 A1 0.01504 0.02254 0.02237 0.00294 0.00338 A2 0.00150 -0.00141 0.00374 0.02527 0.02631 A3 -0.00244 -0.00169 -0.00380 -0.00429 -0.00316 A4 -0.00324 -0.00116 -0.00564 -0.00364 -0.00229 A5 -0.01945 0.00048 -0.03893 -0.00013 -0.00014 A6 -0.00021 -0.00022 -0.00046 -0.00000 -0.00001 D1 -0.00312 0.00082 -0.00616 -0.00045 -0.00035 D2 0.00328 -0.00081 0.00649 0.00045 0.00037 D3 -0.00226 0.00183 -0.00510 0.00187 0.00125 R6 A1 A2 A3 A4 R6 0.06894 A1 -0.00758 0.15612 A2 -0.00061 -0.00081 0.07505 A3 0.00100 0.00049 -0.02356 0.02964 A4 0.00260 -0.00019 -0.02438 0.02464 0.02328 A5 0.02528 -0.00374 0.00367 -0.00126 -0.00064 A6 0.00045 -0.00018 0.00039 -0.00006 0.00084 D1 0.00312 -0.00119 -0.01446 0.00577 0.00595 D2 -0.00353 0.00121 0.01429 -0.00561 -0.00614 D3 0.00313 -0.00167 -0.00261 -0.00926 -0.00689 A5 A6 D1 D2 D3 A5 0.01048 A6 0.00021 0.00145 D1 0.00004 -0.00030 0.00434 D2 -0.00021 0.00013 -0.00415 0.00431 D3 0.00118 -0.00049 0.00137 -0.00132 0.00659 ITU= 0 1 1 0 Eigenvalues --- 0.00014 0.00019 0.00065 0.00093 0.00218 Eigenvalues --- 0.10203 0.15154 0.30709 0.53166 0.54576 Eigenvalues --- 0.557431000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.92498480D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.39149 -0.24677 -0.14472 Iteration 1 RMS(Cart)= 0.00104654 RMS(Int)= 0.00001811 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00001807 Iteration 1 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000564 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000622 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.07069 -0.00046 0.00000 0.00000 -0.00000 9.07068 R2 1.81983 -0.00000 -0.00000 0.00000 -0.00000 1.81983 R3 1.82194 -0.00018 -0.00007 0.00017 0.00016 1.82209 R4 1.82008 0.00000 0.00001 -0.00001 -0.00000 1.82008 R5 1.82008 0.00000 0.00001 -0.00001 0.00000 1.82008 R6 7.29984 -0.00025 -0.00065 0.00003 -0.00056 7.29928 A1 1.83089 0.00000 0.00002 -0.00001 0.00001 1.83090 A2 1.83691 -0.00000 -0.00010 0.00011 0.00001 1.83693 A3 2.15024 0.00000 0.00061 -0.00043 0.00018 2.15043 A4 2.14991 -0.00000 -0.00044 -0.00056 -0.00100 2.14891 A5 2.87646 -0.00009 0.00155 -0.00053 0.00105 2.87751 A6 3.14167 0.00000 0.00064 -0.00027 0.00038 3.14205 D1 1.85620 -0.00001 -0.00226 0.00078 -0.00147 1.85473 D2 -1.85625 0.00001 -0.00251 -0.00087 -0.00338 -1.85964 D3 2.59895 -0.00001 0.00036 -0.00157 -0.00122 2.59773 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001728 0.001800 YES RMS Displacement 0.001049 0.001200 YES Predicted change in Energy=-5.766264D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.8 -DE/DX = -0.0005 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9641 -DE/DX = -0.0002 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 3.8629 -DE/DX = -0.0002 ! ! A1 A(5,1,6) 104.9022 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2475 -DE/DX = 0.0 ! ! A3 A(3,2,6) 123.1998 -DE/DX = 0.0 ! ! A4 A(4,2,6) 123.1807 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 164.8093 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0046 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 106.3526 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -106.3554 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 148.909 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01251226 RMS(Int)= 0.00831798 Iteration 2 RMS(Cart)= 0.00004948 RMS(Int)= 0.00831795 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00831795 Iteration 1 RMS(Cart)= 0.00403015 RMS(Int)= 0.00268763 Iteration 2 RMS(Cart)= 0.00130082 RMS(Int)= 0.00296708 Iteration 3 RMS(Cart)= 0.00042023 RMS(Int)= 0.00316063 Iteration 4 RMS(Cart)= 0.00013579 RMS(Int)= 0.00323162 Iteration 5 RMS(Cart)= 0.00004388 RMS(Int)= 0.00325536 Iteration 6 RMS(Cart)= 0.00001418 RMS(Int)= 0.00326312 Iteration 7 RMS(Cart)= 0.00000458 RMS(Int)= 0.00326563 Iteration 8 RMS(Cart)= 0.00000148 RMS(Int)= 0.00326645 Iteration 9 RMS(Cart)= 0.00000048 RMS(Int)= 0.00326671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.159001 -0.261448 -1.161186 2 8 0 0.168154 0.269691 3.628360 3 1 0 0.971570 0.110915 4.135276 4 1 0 -0.324033 0.926467 4.132394 5 1 0 -0.668718 -1.075522 -1.091389 6 1 0 0.009987 0.009634 -0.236579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.830000 0.000000 3 H 5.428569 0.963147 0.000000 4 H 5.427741 0.963147 1.530922 0.000000 5 H 0.963016 4.978553 5.605016 5.604880 0.000000 6 H 0.978234 3.876906 4.477501 4.476614 1.539125 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.2241047 2.3681162 2.3662647 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.1430738349 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= 78 RedAO= T EigKep= 2.84D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000721 0.000088 -0.001261 Rot= 1.000000 0.000075 -0.000116 -0.000079 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920669870 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 0.002635977 0.004226439 0.012871808 2 8 -0.000053583 -0.000087056 -0.000716569 3 1 -0.000014803 0.000017127 0.000012784 4 1 0.000021603 -0.000006131 0.000012756 5 1 -0.000054928 -0.000087156 0.000423377 6 1 -0.002534266 -0.004063223 -0.012604156 ------------------------------------------------------------------- Cartesian Forces: Max 0.012871808 RMS 0.004552208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009511104 RMS 0.002967281 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 0.08458 R2 -0.01506 0.55470 R3 0.12567 -0.00452 0.28273 R4 -0.00195 -0.00270 -0.00069 0.53765 R5 -0.00292 -0.00514 -0.00099 -0.00795 0.53851 R6 -0.05377 0.00128 -0.10704 -0.00065 -0.00054 A1 0.01504 0.02254 0.02237 0.00294 0.00338 A2 0.00150 -0.00141 0.00374 0.02527 0.02631 A3 -0.00244 -0.00169 -0.00380 -0.00429 -0.00316 A4 -0.00324 -0.00116 -0.00564 -0.00364 -0.00229 A5 -0.01945 0.00048 -0.03893 -0.00013 -0.00014 A6 -0.00021 -0.00022 -0.00046 -0.00000 -0.00001 D1 -0.00312 0.00082 -0.00616 -0.00045 -0.00035 D2 0.00328 -0.00081 0.00649 0.00045 0.00037 D3 -0.00226 0.00183 -0.00510 0.00187 0.00125 R6 A1 A2 A3 A4 R6 0.06894 A1 -0.00758 0.15612 A2 -0.00061 -0.00081 0.07505 A3 0.00100 0.00049 -0.02356 0.02964 A4 0.00260 -0.00019 -0.02438 0.02464 0.02328 A5 0.02528 -0.00374 0.00367 -0.00126 -0.00064 A6 0.00045 -0.00018 0.00039 -0.00006 0.00084 D1 0.00312 -0.00119 -0.01446 0.00577 0.00595 D2 -0.00353 0.00121 0.01429 -0.00561 -0.00614 D3 0.00313 -0.00167 -0.00261 -0.00926 -0.00689 A5 A6 D1 D2 D3 A5 0.01048 A6 0.00021 0.00145 D1 0.00004 -0.00030 0.00434 D2 -0.00021 0.00013 -0.00415 0.00431 D3 0.00118 -0.00049 0.00137 -0.00132 0.00659 ITU= 0 Eigenvalues --- 0.00014 0.00019 0.00065 0.00093 0.00218 Eigenvalues --- 0.10204 0.15154 0.30659 0.53165 0.54576 Eigenvalues --- 0.557431000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.25913872D-04 EMin= 1.38421636D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01040526 RMS(Int)= 0.00009103 Iteration 2 RMS(Cart)= 0.00008163 RMS(Int)= 0.00002546 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002546 Iteration 1 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000595 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.12738 -0.00474 0.00000 0.00000 -0.00000 9.12738 R2 1.81984 0.00013 0.00000 0.00000 0.00000 1.81984 R3 1.84859 -0.00951 0.00000 -0.02418 -0.02413 1.82447 R4 1.82008 -0.00001 0.00000 -0.00013 -0.00013 1.81995 R5 1.82008 -0.00001 0.00000 -0.00015 -0.00015 1.81993 R6 7.32629 0.00404 0.00000 0.02775 0.02781 7.35410 A1 1.83090 -0.00075 0.00000 -0.00032 -0.00032 1.83058 A2 1.83719 0.00006 0.00000 0.00218 0.00214 1.83933 A3 2.15036 -0.00001 0.00000 -0.00937 -0.00940 2.14096 A4 2.14909 0.00008 0.00000 -0.00140 -0.00143 2.14766 A5 2.88753 0.00146 0.00000 -0.01084 -0.01082 2.87671 A6 3.14204 -0.00000 0.00000 -0.01411 -0.01411 3.12793 D1 1.85530 0.00020 0.00000 0.02512 0.02509 1.88039 D2 -1.86020 -0.00020 0.00000 0.00987 0.00989 -1.85031 D3 2.59835 0.00021 0.00000 -0.01728 -0.01728 2.58107 Item Value Threshold Converged? Maximum Force 0.007293 0.000450 NO RMS Force 0.002658 0.000300 NO Maximum Displacement 0.023822 0.001800 NO RMS Displacement 0.010399 0.001200 NO Predicted change in Energy=-1.633976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.153062 -0.265304 -1.158999 2 8 0 0.164748 0.265988 3.631160 3 1 0 0.974085 0.113894 4.130518 4 1 0 -0.326014 0.924392 4.134303 5 1 0 -0.673481 -1.071822 -1.080923 6 1 0 0.011683 0.012591 -0.249185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.829999 0.000000 3 H 5.421553 0.963077 0.000000 4 H 5.428106 0.963066 1.532051 0.000000 5 H 0.963018 4.969516 5.592810 5.595015 0.000000 6 H 0.965468 3.891621 4.485340 4.490032 1.528787 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.0697830 2.3685397 2.3667403 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.2012326859 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= 78 RedAO= T EigKep= 2.79D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.005751 -0.005582 0.003294 Rot= 0.999999 0.000117 0.000810 0.001005 Ang= 0.15 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920849680 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0032 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 0.000267279 0.000486573 0.001894795 2 8 -0.000131073 -0.000211127 -0.000973342 3 1 -0.000063933 0.000132649 0.000142529 4 1 0.000147144 0.000007455 0.000151631 5 1 -0.000007386 -0.000023333 0.000008121 6 1 -0.000212032 -0.000392217 -0.001223734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894795 RMS 0.000609702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001113526 RMS 0.000377967 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= -1.80D-04 DEPred=-1.63D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 3.7880D-01 1.5854D-01 Trust test= 1.10D+00 RLast= 5.28D-02 DXMaxT set to 2.25D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07830 R2 -0.01473 0.55469 R3 0.11206 -0.00379 0.25323 R4 -0.00198 -0.00270 -0.00074 0.53765 R5 -0.00281 -0.00514 -0.00075 -0.00795 0.53851 R6 -0.04853 0.00098 -0.09570 -0.00063 -0.00065 A1 0.01479 0.02258 0.02183 0.00293 0.00340 A2 -0.00140 -0.00133 -0.00256 0.02526 0.02629 A3 -0.00061 -0.00174 0.00017 -0.00429 -0.00316 A4 -0.00130 -0.00122 -0.00143 -0.00364 -0.00229 A5 -0.01754 0.00037 -0.03479 -0.00013 -0.00018 A6 0.00012 -0.00023 0.00026 -0.00000 -0.00000 D1 -0.00242 0.00079 -0.00464 -0.00045 -0.00035 D2 0.00236 -0.00078 0.00449 0.00045 0.00037 D3 -0.00215 0.00182 -0.00485 0.00187 0.00125 R6 A1 A2 A3 A4 R6 0.06472 A1 -0.00751 0.15624 A2 0.00230 -0.00139 0.07534 A3 -0.00082 0.00084 -0.02368 0.02969 A4 0.00069 0.00017 -0.02446 0.02465 0.02326 A5 0.02374 -0.00371 0.00472 -0.00192 -0.00133 A6 0.00012 -0.00012 0.00036 -0.00005 0.00084 D1 0.00246 -0.00109 -0.01436 0.00571 0.00587 D2 -0.00266 0.00108 0.01420 -0.00554 -0.00605 D3 0.00307 -0.00169 -0.00246 -0.00935 -0.00699 A5 A6 D1 D2 D3 A5 0.00991 A6 0.00009 0.00145 D1 -0.00020 -0.00032 0.00429 D2 0.00010 0.00014 -0.00410 0.00424 D3 0.00115 -0.00050 0.00134 -0.00129 0.00660 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00019 0.00065 0.00093 0.00219 Eigenvalues --- 0.10253 0.15098 0.27725 0.53165 0.54576 Eigenvalues --- 0.557401000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.54787458D-06 EMin= 1.39051574D-04 Quartic linear search produced a step of 0.09748. Iteration 1 RMS(Cart)= 0.02325290 RMS(Int)= 0.00075944 Iteration 2 RMS(Cart)= 0.00053514 RMS(Int)= 0.00021971 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00021971 Iteration 1 RMS(Cart)= 0.00001563 RMS(Int)= 0.00001038 Iteration 2 RMS(Cart)= 0.00000505 RMS(Int)= 0.00001146 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00001221 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.12738 -0.00088 -0.00000 0.00000 0.00000 9.12738 R2 1.81984 0.00002 0.00000 0.00000 0.00000 1.81984 R3 1.82447 -0.00111 -0.00235 -0.00029 -0.00255 1.82192 R4 1.81995 -0.00000 -0.00001 0.00014 0.00012 1.82008 R5 1.81993 0.00001 -0.00001 0.00017 0.00016 1.82009 R6 7.35410 0.00019 0.00271 -0.00107 0.00175 7.35585 A1 1.83058 -0.00001 -0.00003 0.00049 0.00046 1.83104 A2 1.83933 -0.00024 0.00021 -0.00278 -0.00301 1.83632 A3 2.14096 0.00011 -0.00092 0.03176 0.03056 2.17152 A4 2.14766 0.00013 -0.00014 -0.00156 -0.00207 2.14559 A5 2.87671 0.00006 -0.00105 0.00283 0.00190 2.87862 A6 3.12793 0.00002 -0.00138 0.02670 0.02532 3.15325 D1 1.88039 0.00006 0.00245 -0.09348 -0.09138 1.78902 D2 -1.85031 -0.00006 0.00096 -0.04045 -0.03914 -1.88945 D3 2.58107 0.00001 -0.00168 0.05517 0.05326 2.63432 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.038555 0.001800 NO RMS Displacement 0.023228 0.001200 NO Predicted change in Energy=-1.871839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.170903 -0.256106 -1.161910 2 8 0 0.174667 0.275809 3.626257 3 1 0 0.963227 0.096716 4.149462 4 1 0 -0.319045 0.931910 4.129683 5 1 0 -0.653078 -1.085948 -1.082709 6 1 0 0.003090 0.017357 -0.253908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.830000 0.000000 3 H 5.442555 0.963143 0.000000 4 H 5.425338 0.963150 1.530412 0.000000 5 H 0.963018 4.971308 5.602388 5.599318 0.000000 6 H 0.964118 3.892546 4.507530 4.489549 1.527988 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 231.1596744 2.3674616 2.3651917 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.2032565902 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= 78 RedAO= T EigKep= 2.80D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.017319 0.013791 -0.005103 Rot= 0.999993 -0.000255 -0.002391 -0.002868 Ang= -0.43 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920851479 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0032 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 0.000047273 0.000044633 0.000636455 2 8 -0.000038595 -0.000061884 -0.000610194 3 1 0.000031772 -0.000028971 -0.000032520 4 1 -0.000042704 0.000011606 -0.000032426 5 1 -0.000003434 0.000009076 0.000001164 6 1 0.000005689 0.000025540 0.000037521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636455 RMS 0.000210167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449606 RMS 0.000142986 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= -1.80D-06 DEPred=-1.87D-06 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 3.7880D-01 3.5900D-01 Trust test= 9.61D-01 RLast= 1.20D-01 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08141 R2 -0.01515 0.55473 R3 0.11884 -0.00471 0.26794 R4 -0.00162 -0.00273 0.00003 0.53767 R5 -0.00261 -0.00515 -0.00032 -0.00795 0.53851 R6 -0.05025 0.00132 -0.09941 -0.00095 -0.00084 A1 0.01479 0.02256 0.02183 0.00295 0.00341 A2 0.00337 -0.00174 0.00782 0.02553 0.02641 A3 -0.00253 -0.00157 -0.00401 -0.00441 -0.00321 A4 -0.00358 -0.00102 -0.00639 -0.00377 -0.00235 A5 -0.01835 0.00050 -0.03655 -0.00025 -0.00025 A6 0.00004 -0.00021 0.00008 -0.00002 -0.00002 D1 -0.00362 0.00089 -0.00725 -0.00052 -0.00038 D2 0.00333 -0.00087 0.00659 0.00052 0.00040 D3 -0.00239 0.00185 -0.00537 0.00184 0.00123 R6 A1 A2 A3 A4 R6 0.06500 A1 -0.00744 0.15623 A2 -0.00174 -0.00121 0.07949 A3 0.00075 0.00077 -0.02548 0.03046 A4 0.00257 0.00009 -0.02655 0.02555 0.02431 A5 0.02401 -0.00369 0.00311 -0.00129 -0.00057 A6 0.00012 -0.00011 0.00015 0.00003 0.00094 D1 0.00349 -0.00114 -0.01540 0.00616 0.00639 D2 -0.00340 0.00111 0.01521 -0.00596 -0.00655 D3 0.00322 -0.00170 -0.00276 -0.00923 -0.00684 A5 A6 D1 D2 D3 A5 0.01008 A6 0.00010 0.00145 D1 0.00021 -0.00026 0.00455 D2 -0.00020 0.00010 -0.00435 0.00447 D3 0.00122 -0.00050 0.00141 -0.00135 0.00661 ITU= 1 1 0 Eigenvalues --- 0.00013 0.00020 0.00065 0.00096 0.00220 Eigenvalues --- 0.10808 0.15152 0.28964 0.53174 0.54577 Eigenvalues --- 0.557491000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.05554968D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.41612 0.58388 Iteration 1 RMS(Cart)= 0.01441003 RMS(Int)= 0.00026696 Iteration 2 RMS(Cart)= 0.00020821 RMS(Int)= 0.00006912 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006912 Iteration 1 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.12738 -0.00045 -0.00000 0.00000 0.00000 9.12738 R2 1.81984 -0.00001 -0.00000 0.00000 0.00000 1.81984 R3 1.82192 -0.00018 0.00149 -0.00137 0.00010 1.82201 R4 1.82008 0.00001 -0.00007 0.00006 -0.00001 1.82007 R5 1.82009 0.00001 -0.00009 0.00007 -0.00002 1.82007 R6 7.35585 -0.00023 -0.00102 0.00349 0.00244 7.35829 A1 1.83104 -0.00000 -0.00027 0.00016 -0.00011 1.83094 A2 1.83632 0.00006 0.00176 -0.00097 0.00092 1.83724 A3 2.17152 -0.00003 -0.01784 0.00046 -0.01730 2.15422 A4 2.14559 -0.00003 0.00121 0.00156 0.00288 2.14847 A5 2.87862 -0.00010 -0.00111 -0.00552 -0.00667 2.87195 A6 3.15325 -0.00001 -0.01478 0.00449 -0.01030 3.14295 D1 1.78902 -0.00001 0.05335 0.00064 0.05411 1.84313 D2 -1.88945 0.00002 0.02286 0.00416 0.02690 -1.86255 D3 2.63432 -0.00001 -0.03110 0.00190 -0.02912 2.60520 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.025520 0.001800 NO RMS Displacement 0.014456 0.001200 NO Predicted change in Energy=-5.147010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.161491 -0.261953 -1.160930 2 8 0 0.169104 0.270354 3.628251 3 1 0 0.969414 0.107183 4.138659 4 1 0 -0.324226 0.925862 4.132802 5 1 0 -0.666583 -1.077663 -1.077828 6 1 0 0.011740 0.015954 -0.254079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.830000 0.000000 3 H 5.431469 0.963139 0.000000 4 H 5.427798 0.963139 1.530939 0.000000 5 H 0.963019 4.966156 5.593933 5.593030 0.000000 6 H 0.964168 3.893838 4.496845 4.492831 1.527967 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.8824946 2.3680496 2.3662193 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.2051721571 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= 78 RedAO= T EigKep= 2.79D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.009027 -0.008474 0.001974 Rot= 0.999998 0.000198 0.001294 0.001587 Ang= 0.24 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920852011 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0032 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 0.000048984 0.000077041 0.000689318 2 8 -0.000057085 -0.000092723 -0.000713821 3 1 -0.000012570 0.000020611 0.000017918 4 1 0.000022902 -0.000002762 0.000019690 5 1 -0.000000160 0.000001204 -0.000000764 6 1 -0.000002072 -0.000003370 -0.000012340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713821 RMS 0.000236512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466362 RMS 0.000146747 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= -5.32D-07 DEPred=-5.15D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.05D-02 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08110 R2 -0.01520 0.55472 R3 0.11824 -0.00481 0.26681 R4 -0.00181 -0.00270 -0.00039 0.53773 R5 -0.00266 -0.00511 -0.00045 -0.00791 0.53851 R6 -0.05084 0.00136 -0.10076 -0.00068 -0.00071 A1 0.01491 0.02259 0.02209 0.00287 0.00336 A2 0.00025 -0.00180 0.00110 0.02628 0.02703 A3 -0.00059 -0.00152 0.00016 -0.00491 -0.00367 A4 -0.00156 -0.00097 -0.00206 -0.00428 -0.00280 A5 -0.01882 0.00049 -0.03756 -0.00010 -0.00013 A6 -0.00014 -0.00022 -0.00029 -0.00001 0.00001 D1 -0.00290 0.00092 -0.00571 -0.00064 -0.00050 D2 0.00282 -0.00089 0.00550 0.00064 0.00051 D3 -0.00272 0.00183 -0.00607 0.00193 0.00133 R6 A1 A2 A3 A4 R6 0.06643 A1 -0.00778 0.15631 A2 0.00186 -0.00209 0.08465 A3 -0.00138 0.00120 -0.02809 0.03170 A4 0.00037 0.00055 -0.02922 0.02682 0.02561 A5 0.02471 -0.00380 0.00416 -0.00181 -0.00112 A6 0.00022 -0.00011 -0.00007 0.00018 0.00110 D1 0.00278 -0.00096 -0.01601 0.00639 0.00663 D2 -0.00283 0.00096 0.01601 -0.00636 -0.00696 D3 0.00354 -0.00172 -0.00267 -0.00919 -0.00681 A5 A6 D1 D2 D3 A5 0.01029 A6 0.00010 0.00143 D1 0.00005 -0.00019 0.00458 D2 -0.00005 0.00006 -0.00444 0.00460 D3 0.00125 -0.00053 0.00145 -0.00134 0.00655 ITU= 0 1 1 0 Eigenvalues --- 0.00011 0.00020 0.00061 0.00093 0.00220 Eigenvalues --- 0.11632 0.15147 0.29132 0.53207 0.54577 Eigenvalues --- 0.557481000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.40760011D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97884 -0.06207 0.08324 Iteration 1 RMS(Cart)= 0.00246047 RMS(Int)= 0.00000649 Iteration 2 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 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 9.12738 -0.00047 -0.00000 0.00000 -0.00000 9.12738 R2 1.81984 -0.00000 -0.00000 -0.00000 -0.00000 1.81984 R3 1.82201 -0.00022 0.00021 -0.00023 -0.00002 1.82200 R4 1.82007 -0.00000 -0.00001 0.00002 0.00001 1.82008 R5 1.82007 -0.00000 -0.00001 0.00002 0.00001 1.82008 R6 7.35829 -0.00022 -0.00020 0.00050 0.00030 7.35859 A1 1.83094 0.00000 -0.00004 0.00004 0.00000 1.83094 A2 1.83724 -0.00004 0.00023 -0.00052 -0.00029 1.83695 A3 2.15422 0.00002 -0.00218 0.00056 -0.00161 2.15261 A4 2.14847 0.00002 0.00011 0.00239 0.00250 2.15097 A5 2.87195 -0.00008 -0.00002 -0.00071 -0.00073 2.87122 A6 3.14295 -0.00000 -0.00189 0.00073 -0.00116 3.14179 D1 1.84313 0.00000 0.00646 -0.00014 0.00632 1.84945 D2 -1.86255 -0.00000 0.00269 0.00500 0.00769 -1.85487 D3 2.60520 -0.00001 -0.00382 0.00413 0.00031 2.60552 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004635 0.001800 NO RMS Displacement 0.002461 0.001200 NO Predicted change in Energy=-1.661057D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.160051 -0.263067 -1.161106 2 8 0 0.168925 0.270802 3.628013 3 1 0 0.970069 0.108638 4.137440 4 1 0 -0.325349 0.924214 4.134365 5 1 0 -0.669036 -1.076283 -1.077346 6 1 0 0.013400 0.015434 -0.254490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.830000 0.000000 3 H 5.430463 0.963144 0.000000 4 H 5.429454 0.963144 1.530778 0.000000 5 H 0.963018 4.965603 5.593273 5.593035 0.000000 6 H 0.964158 3.893999 4.495882 4.494739 1.527959 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.9194992 2.3680256 2.3662111 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.2051607244 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= 78 RedAO= T EigKep= 2.79D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001614 -0.001121 -0.000275 Rot= 1.000000 0.000136 0.000155 0.000265 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920852028 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0032 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 0.000046849 0.000076535 0.000679981 2 8 -0.000048230 -0.000078406 -0.000683261 3 1 -0.000001898 0.000003464 0.000003414 4 1 0.000003689 -0.000000182 0.000003791 5 1 -0.000000055 -0.000000275 -0.000000520 6 1 -0.000000355 -0.000001137 -0.000003404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683261 RMS 0.000229227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463153 RMS 0.000145277 Search for a local minimum. Step number 5 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 5 DE= -1.74D-08 DEPred=-1.66D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.05D-02 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08233 R2 -0.01521 0.55476 R3 0.12082 -0.00486 0.27223 R4 -0.00192 -0.00264 -0.00073 0.53773 R5 -0.00270 -0.00506 -0.00061 -0.00790 0.53852 R6 -0.05278 0.00136 -0.10487 -0.00064 -0.00072 A1 0.01518 0.02265 0.02266 0.00296 0.00342 A2 -0.00109 -0.00160 -0.00248 0.02602 0.02703 A3 0.00028 -0.00170 0.00235 -0.00510 -0.00394 A4 -0.00068 -0.00114 0.00019 -0.00437 -0.00301 A5 -0.01953 0.00053 -0.03912 -0.00002 -0.00006 A6 -0.00023 -0.00019 -0.00050 0.00003 0.00005 D1 -0.00269 0.00088 -0.00512 -0.00055 -0.00048 D2 0.00264 -0.00087 0.00501 0.00056 0.00048 D3 -0.00282 0.00189 -0.00632 0.00212 0.00150 R6 A1 A2 A3 A4 R6 0.06904 A1 -0.00810 0.15630 A2 0.00238 -0.00122 0.07944 A3 -0.00192 0.00079 -0.02732 0.03186 A4 -0.00012 0.00010 -0.02775 0.02678 0.02530 A5 0.02562 -0.00383 0.00442 -0.00209 -0.00137 A6 0.00031 -0.00010 0.00012 0.00005 0.00096 D1 0.00279 -0.00117 -0.01469 0.00615 0.00623 D2 -0.00283 0.00113 0.01483 -0.00606 -0.00653 D3 0.00368 -0.00170 -0.00166 -0.00959 -0.00727 A5 A6 D1 D2 D3 A5 0.01062 A6 0.00016 0.00145 D1 0.00004 -0.00022 0.00426 D2 -0.00005 0.00008 -0.00416 0.00435 D3 0.00134 -0.00049 0.00123 -0.00120 0.00656 ITU= 0 0 1 1 0 Eigenvalues --- 0.00011 0.00021 0.00063 0.00092 0.00220 Eigenvalues --- 0.11083 0.15131 0.30009 0.53211 0.54577 Eigenvalues --- 0.557471000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.30155552D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.12511 -0.14808 0.01507 0.00790 Iteration 1 RMS(Cart)= 0.00036407 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000125 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 9.12738 -0.00046 -0.00000 0.00000 -0.00000 9.12738 R2 1.81984 0.00000 -0.00000 -0.00000 -0.00000 1.81984 R3 1.82200 -0.00022 0.00002 -0.00002 -0.00001 1.82199 R4 1.82008 -0.00000 0.00000 0.00000 0.00000 1.82008 R5 1.82008 -0.00000 0.00000 0.00000 0.00000 1.82008 R6 7.35859 -0.00022 -0.00003 -0.00019 -0.00022 7.35837 A1 1.83094 0.00000 -0.00000 0.00001 0.00001 1.83095 A2 1.83695 -0.00001 -0.00003 -0.00002 -0.00006 1.83690 A3 2.15261 0.00000 -0.00005 0.00005 0.00000 2.15261 A4 2.15097 0.00000 0.00026 -0.00002 0.00025 2.15122 A5 2.87122 -0.00008 0.00005 0.00054 0.00058 2.87180 A6 3.14179 0.00000 -0.00011 0.00030 0.00019 3.14198 D1 1.84945 -0.00000 0.00027 0.00014 0.00041 1.84986 D2 -1.85487 0.00000 0.00065 0.00000 0.00066 -1.85421 D3 2.60552 -0.00001 0.00029 0.00002 0.00031 2.60583 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000809 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-6.615537D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.83 -DE/DX = -0.0005 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9642 -DE/DX = -0.0002 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 3.894 -DE/DX = -0.0002 ! ! A1 A(5,1,6) 104.905 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2497 -DE/DX = 0.0 ! ! A3 A(3,2,6) 123.3355 -DE/DX = 0.0 ! ! A4 A(4,2,6) 123.2416 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 164.5087 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0111 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 105.9655 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -106.276 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 149.2852 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01256783 RMS(Int)= 0.00831197 Iteration 2 RMS(Cart)= 0.00005054 RMS(Int)= 0.00831194 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00831194 Iteration 1 RMS(Cart)= 0.00404151 RMS(Int)= 0.00268154 Iteration 2 RMS(Cart)= 0.00130258 RMS(Int)= 0.00296016 Iteration 3 RMS(Cart)= 0.00042019 RMS(Int)= 0.00315284 Iteration 4 RMS(Cart)= 0.00013559 RMS(Int)= 0.00322340 Iteration 5 RMS(Cart)= 0.00004376 RMS(Int)= 0.00324697 Iteration 6 RMS(Cart)= 0.00001412 RMS(Int)= 0.00325465 Iteration 7 RMS(Cart)= 0.00000456 RMS(Int)= 0.00325714 Iteration 8 RMS(Cart)= 0.00000147 RMS(Int)= 0.00325794 Iteration 9 RMS(Cart)= 0.00000047 RMS(Int)= 0.00325820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.161389 -0.265392 -1.176955 2 8 0 0.170767 0.273871 3.641599 3 1 0 0.972406 0.112303 4.150440 4 1 0 -0.323289 0.927674 4.147661 5 1 0 -0.671008 -1.079028 -1.101518 6 1 0 0.010471 0.010309 -0.254352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.860000 0.000000 3 H 5.459788 0.963145 0.000000 4 H 5.459044 0.963145 1.530903 0.000000 5 H 0.963019 5.003607 5.630555 5.630421 0.000000 6 H 0.978133 3.908144 4.509758 4.508955 1.539078 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.2674819 2.3393681 2.3375576 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.0757853585 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= 78 RedAO= T EigKep= 2.86D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000055 -0.000245 -0.001495 Rot= 1.000000 0.000146 -0.000077 0.000015 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920633545 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 0.002660761 0.004266411 0.012766453 2 8 -0.000052725 -0.000085651 -0.000694578 3 1 -0.000014806 0.000017221 0.000013112 4 1 0.000021737 -0.000005975 0.000013072 5 1 -0.000053249 -0.000084525 0.000421998 6 1 -0.002561718 -0.004107483 -0.012520057 ------------------------------------------------------------------- Cartesian Forces: Max 0.012766453 RMS 0.004528502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009475816 RMS 0.002953919 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 0.08233 R2 -0.01521 0.55476 R3 0.12082 -0.00486 0.27223 R4 -0.00192 -0.00264 -0.00073 0.53773 R5 -0.00270 -0.00506 -0.00061 -0.00790 0.53852 R6 -0.05278 0.00136 -0.10487 -0.00064 -0.00072 A1 0.01518 0.02265 0.02266 0.00296 0.00342 A2 -0.00109 -0.00160 -0.00248 0.02602 0.02703 A3 0.00028 -0.00170 0.00235 -0.00510 -0.00394 A4 -0.00068 -0.00114 0.00019 -0.00437 -0.00301 A5 -0.01953 0.00053 -0.03912 -0.00002 -0.00006 A6 -0.00023 -0.00019 -0.00050 0.00003 0.00005 D1 -0.00269 0.00088 -0.00512 -0.00055 -0.00048 D2 0.00264 -0.00087 0.00501 0.00056 0.00048 D3 -0.00282 0.00189 -0.00632 0.00212 0.00150 R6 A1 A2 A3 A4 R6 0.06904 A1 -0.00810 0.15630 A2 0.00238 -0.00122 0.07944 A3 -0.00192 0.00079 -0.02732 0.03186 A4 -0.00012 0.00010 -0.02775 0.02678 0.02530 A5 0.02562 -0.00383 0.00442 -0.00209 -0.00137 A6 0.00031 -0.00010 0.00012 0.00005 0.00096 D1 0.00279 -0.00117 -0.01469 0.00615 0.00623 D2 -0.00283 0.00113 0.01483 -0.00606 -0.00653 D3 0.00368 -0.00170 -0.00166 -0.00959 -0.00727 A5 A6 D1 D2 D3 A5 0.01062 A6 0.00016 0.00145 D1 0.00004 -0.00022 0.00426 D2 -0.00005 0.00008 -0.00416 0.00435 D3 0.00134 -0.00049 0.00123 -0.00120 0.00656 ITU= 0 Eigenvalues --- 0.00011 0.00021 0.00063 0.00092 0.00220 Eigenvalues --- 0.11084 0.15130 0.29963 0.53211 0.54577 Eigenvalues --- 0.557471000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.30669481D-04 EMin= 1.10818731D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00907383 RMS(Int)= 0.00005004 Iteration 2 RMS(Cart)= 0.00004685 RMS(Int)= 0.00001522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001522 Iteration 1 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.18407 -0.00470 0.00000 0.00000 -0.00000 9.18407 R2 1.81984 0.00013 0.00000 -0.00004 -0.00004 1.81980 R3 1.84840 -0.00948 0.00000 -0.02464 -0.02461 1.82380 R4 1.82008 -0.00001 0.00000 0.00003 0.00003 1.82011 R5 1.82008 -0.00001 0.00000 0.00003 0.00003 1.82011 R6 7.38532 0.00402 0.00000 0.02600 0.02603 7.41136 A1 1.83096 -0.00075 0.00000 -0.00001 -0.00001 1.83095 A2 1.83716 0.00006 0.00000 -0.00083 -0.00085 1.83632 A3 2.15255 -0.00001 0.00000 -0.00151 -0.00153 2.15102 A4 2.15140 0.00008 0.00000 0.00731 0.00730 2.15870 A5 2.88203 0.00148 0.00000 -0.00487 -0.00486 2.87717 A6 3.14197 -0.00000 0.00000 -0.01468 -0.01468 3.12729 D1 1.85043 0.00020 0.00000 -0.00765 -0.00763 1.84280 D2 -1.85479 -0.00020 0.00000 0.00293 0.00292 -1.85187 D3 2.60646 0.00021 0.00000 0.00748 0.00751 2.61397 Item Value Threshold Converged? Maximum Force 0.007285 0.000450 NO RMS Force 0.002650 0.000300 NO Maximum Displacement 0.024869 0.001800 NO RMS Displacement 0.009059 0.001200 NO Predicted change in Energy=-1.655957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.158162 -0.267493 -1.176128 2 8 0 0.169892 0.277267 3.642089 3 1 0 0.970971 0.108476 4.149494 4 1 0 -0.321614 0.927882 4.154733 5 1 0 -0.668767 -1.080017 -1.095801 6 1 0 0.005638 0.013623 -0.267512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.860000 0.000000 3 H 5.456972 0.963160 0.000000 4 H 5.465686 0.963163 1.530435 0.000000 5 H 0.962997 4.999317 5.622666 5.632076 0.000000 6 H 0.965112 3.921921 4.522257 4.527606 1.528703 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.5381266 2.3389125 2.3370878 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.1322442986 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= 78 RedAO= T EigKep= 2.81D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.003527 -0.001372 0.000871 Rot= 1.000000 0.000444 0.000393 0.000692 Ang= 0.10 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920812870 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0032 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 0.000220357 0.000401679 0.001555257 2 8 -0.000034292 -0.000043803 -0.000586431 3 1 0.000016066 -0.000029018 -0.000034069 4 1 -0.000030460 -0.000001718 -0.000034948 5 1 -0.000014172 -0.000028005 0.000020326 6 1 -0.000157499 -0.000299135 -0.000920136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001555257 RMS 0.000468002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000885355 RMS 0.000303033 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= -1.79D-04 DEPred=-1.66D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 6.0377D-01 1.2376D-01 Trust test= 1.08D+00 RLast= 4.13D-02 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07822 R2 -0.01478 0.55474 R3 0.11234 -0.00395 0.25482 R4 -0.00192 -0.00264 -0.00072 0.53773 R5 -0.00276 -0.00506 -0.00073 -0.00790 0.53852 R6 -0.04840 0.00093 -0.09582 -0.00064 -0.00066 A1 0.01475 0.02272 0.02181 0.00296 0.00341 A2 -0.00086 -0.00161 -0.00200 0.02602 0.02703 A3 -0.00084 -0.00167 -0.00010 -0.00511 -0.00395 A4 -0.00155 -0.00112 -0.00172 -0.00438 -0.00301 A5 -0.01801 0.00037 -0.03598 -0.00002 -0.00004 A6 0.00005 -0.00019 0.00012 0.00004 0.00005 D1 -0.00252 0.00086 -0.00475 -0.00055 -0.00047 D2 0.00249 -0.00085 0.00469 0.00056 0.00048 D3 -0.00221 0.00185 -0.00501 0.00212 0.00150 R6 A1 A2 A3 A4 R6 0.06440 A1 -0.00762 0.15628 A2 0.00216 -0.00118 0.07944 A3 -0.00080 0.00059 -0.02732 0.03185 A4 0.00074 -0.00006 -0.02776 0.02679 0.02533 A5 0.02400 -0.00367 0.00434 -0.00168 -0.00105 A6 0.00003 -0.00005 0.00012 0.00004 0.00096 D1 0.00260 -0.00115 -0.01471 0.00620 0.00627 D2 -0.00266 0.00112 0.01484 -0.00612 -0.00658 D3 0.00305 -0.00160 -0.00168 -0.00953 -0.00722 A5 A6 D1 D2 D3 A5 0.01006 A6 0.00005 0.00145 D1 -0.00003 -0.00024 0.00425 D2 0.00000 0.00009 -0.00415 0.00435 D3 0.00112 -0.00051 0.00120 -0.00117 0.00651 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00021 0.00064 0.00093 0.00220 Eigenvalues --- 0.11093 0.15103 0.27856 0.53211 0.54577 Eigenvalues --- 0.557441000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30298489D-06 EMin= 1.10909101D-04 Quartic linear search produced a step of 0.07440. Iteration 1 RMS(Cart)= 0.01293511 RMS(Int)= 0.00018635 Iteration 2 RMS(Cart)= 0.00015593 RMS(Int)= 0.00007750 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007750 Iteration 1 RMS(Cart)= 0.00002066 RMS(Int)= 0.00001376 Iteration 2 RMS(Cart)= 0.00000668 RMS(Int)= 0.00001519 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00001618 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00001655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.18407 -0.00076 -0.00000 0.00000 -0.00000 9.18407 R2 1.81980 0.00003 -0.00000 0.00005 0.00005 1.81985 R3 1.82380 -0.00089 -0.00183 -0.00016 -0.00186 1.82194 R4 1.82011 0.00000 0.00000 -0.00004 -0.00004 1.82007 R5 1.82011 -0.00000 0.00000 -0.00004 -0.00004 1.82007 R6 7.41136 0.00010 0.00194 -0.00212 -0.00004 7.41131 A1 1.83095 -0.00003 -0.00000 0.00017 0.00017 1.83111 A2 1.83632 0.00006 -0.00006 0.00084 0.00068 1.83699 A3 2.15102 -0.00003 -0.00011 0.00219 0.00192 2.15294 A4 2.15870 -0.00002 0.00054 -0.01683 -0.01639 2.14231 A5 2.87717 0.00002 -0.00036 0.00517 0.00485 2.88201 A6 3.12729 0.00002 -0.00109 0.02819 0.02709 3.15438 D1 1.84280 -0.00000 -0.00057 0.02818 0.02766 1.87046 D2 -1.85187 0.00000 0.00022 -0.00244 -0.00226 -1.85413 D3 2.61397 0.00001 0.00056 -0.02230 -0.02162 2.59235 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.021166 0.001800 NO RMS Displacement 0.012944 0.001200 NO Predicted change in Energy=-9.264587D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.162063 -0.262709 -1.173781 2 8 0 0.170972 0.268210 3.645639 3 1 0 0.974749 0.118807 4.154814 4 1 0 -0.325718 0.926268 4.143533 5 1 0 -0.674731 -1.074502 -1.099121 6 1 0 0.014749 0.003665 -0.264207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.859999 0.000000 3 H 5.461851 0.963139 0.000000 4 H 5.451080 0.963141 1.530796 0.000000 5 H 0.963022 5.003083 5.634590 5.622305 0.000000 6 H 0.964128 3.921898 4.523561 4.516114 1.528041 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.7358214 2.3392834 2.3375254 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.1378519411 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= 78 RedAO= T EigKep= 2.80D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.004501 0.002534 0.003905 Rot= 0.999999 -0.001068 -0.000524 -0.001190 Ang= -0.19 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920813734 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0032 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 0.000047106 0.000057752 0.000656962 2 8 -0.000048222 -0.000079035 -0.000679066 3 1 -0.000003844 0.000005326 0.000010783 4 1 0.000007695 -0.000000154 0.000012056 5 1 0.000001990 0.000004561 0.000000556 6 1 -0.000004725 0.000011550 -0.000001292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679066 RMS 0.000224524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449307 RMS 0.000141181 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= -8.64D-07 DEPred=-9.26D-07 R= 9.32D-01 Trust test= 9.32D-01 RLast= 4.77D-02 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08115 R2 -0.01541 0.55484 R3 0.11891 -0.00535 0.26953 R4 -0.00190 -0.00264 -0.00067 0.53773 R5 -0.00272 -0.00507 -0.00063 -0.00790 0.53852 R6 -0.05174 0.00161 -0.10328 -0.00067 -0.00072 A1 0.01488 0.02267 0.02211 0.00296 0.00341 A2 -0.00140 -0.00148 -0.00322 0.02602 0.02703 A3 0.00206 -0.00201 0.00627 -0.00510 -0.00389 A4 0.00046 -0.00136 0.00270 -0.00437 -0.00297 A5 -0.01942 0.00064 -0.03913 -0.00003 -0.00006 A6 0.00003 -0.00017 0.00004 0.00003 0.00005 D1 -0.00287 0.00091 -0.00552 -0.00055 -0.00048 D2 0.00285 -0.00089 0.00549 0.00057 0.00049 D3 -0.00420 0.00208 -0.00936 0.00211 0.00146 R6 A1 A2 A3 A4 R6 0.06814 A1 -0.00780 0.15627 A2 0.00280 -0.00120 0.07952 A3 -0.00372 0.00090 -0.02798 0.03226 A4 -0.00129 0.00015 -0.02821 0.02711 0.02558 A5 0.02556 -0.00375 0.00462 -0.00278 -0.00182 A6 0.00009 -0.00004 0.00011 -0.00018 0.00081 D1 0.00296 -0.00118 -0.01462 0.00613 0.00622 D2 -0.00303 0.00115 0.01476 -0.00607 -0.00654 D3 0.00504 -0.00182 -0.00121 -0.00972 -0.00739 A5 A6 D1 D2 D3 A5 0.01070 A6 0.00009 0.00144 D1 0.00011 -0.00021 0.00426 D2 -0.00013 0.00006 -0.00416 0.00435 D3 0.00186 -0.00035 0.00124 -0.00119 0.00658 ITU= 0 1 0 Eigenvalues --- 0.00011 0.00020 0.00062 0.00090 0.00221 Eigenvalues --- 0.11156 0.15136 0.29649 0.53212 0.54577 Eigenvalues --- 0.557561000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.69303761D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.12925 0.87075 Iteration 1 RMS(Cart)= 0.01590494 RMS(Int)= 0.00023737 Iteration 2 RMS(Cart)= 0.00021333 RMS(Int)= 0.00005119 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005119 Iteration 1 RMS(Cart)= 0.00001752 RMS(Int)= 0.00001145 Iteration 2 RMS(Cart)= 0.00000563 RMS(Int)= 0.00001263 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00001345 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.18407 -0.00045 0.00000 0.00000 0.00000 9.18407 R2 1.81985 -0.00000 -0.00004 0.00004 0.00000 1.81985 R3 1.82194 -0.00021 0.00162 -0.00162 0.00011 1.82205 R4 1.82007 0.00000 0.00003 -0.00002 0.00002 1.82009 R5 1.82007 0.00000 0.00004 -0.00002 0.00002 1.82009 R6 7.41131 -0.00021 0.00004 0.00941 0.00956 7.42088 A1 1.83111 -0.00000 -0.00015 -0.00000 -0.00015 1.83096 A2 1.83699 -0.00002 -0.00059 0.00034 -0.00029 1.83670 A3 2.15294 0.00001 -0.00167 0.00473 0.00306 2.15600 A4 2.14231 0.00001 0.01427 -0.00303 0.01121 2.15352 A5 2.88201 -0.00009 -0.00422 -0.02043 -0.02459 2.85743 A6 3.15438 -0.00001 -0.02359 0.01149 -0.01210 3.14229 D1 1.87046 -0.00001 -0.02408 -0.00566 -0.02982 1.84064 D2 -1.85413 0.00000 0.00197 0.00349 0.00554 -1.84859 D3 2.59235 -0.00000 0.01882 0.00513 0.02388 2.61623 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.033194 0.001800 NO RMS Displacement 0.015894 0.001200 NO Predicted change in Energy=-2.268447D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.163669 -0.268175 -1.177825 2 8 0 0.171804 0.275236 3.640033 3 1 0 0.969935 0.108577 4.152738 4 1 0 -0.324986 0.924676 4.149036 5 1 0 -0.671368 -1.080815 -1.081556 6 1 0 0.016244 0.020239 -0.275550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.860000 0.000000 3 H 5.462774 0.963148 0.000000 4 H 5.461169 0.963150 1.530638 0.000000 5 H 0.963022 4.984297 5.613053 5.612581 0.000000 6 H 0.964185 3.926959 4.530680 4.528952 1.527998 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.7348932 2.3394646 2.3377160 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.1377953842 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= 78 RedAO= T EigKep= 2.81D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001110 -0.003581 -0.006374 Rot= 0.999999 0.000915 -0.000118 0.000416 Ang= 0.12 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920813984 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0032 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 0.000062495 0.000100296 0.000709202 2 8 -0.000038984 -0.000062260 -0.000635058 3 1 0.000004157 -0.000009280 -0.000008857 4 1 -0.000009967 -0.000000939 -0.000009005 5 1 -0.000000261 -0.000000124 0.000003919 6 1 -0.000017440 -0.000027694 -0.000060200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709202 RMS 0.000227389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467075 RMS 0.000147105 Search for a local minimum. Step number 4 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 4 DE= -2.50D-07 DEPred=-2.27D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.97D-02 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07883 R2 -0.01530 0.55488 R3 0.11396 -0.00510 0.25899 R4 -0.00198 -0.00264 -0.00085 0.53773 R5 -0.00287 -0.00507 -0.00095 -0.00790 0.53852 R6 -0.04819 0.00147 -0.09580 -0.00059 -0.00057 A1 0.01422 0.02275 0.02074 0.00296 0.00340 A2 -0.00056 -0.00145 -0.00154 0.02598 0.02698 A3 -0.00050 -0.00205 0.00091 -0.00508 -0.00385 A4 -0.00141 -0.00139 -0.00119 -0.00435 -0.00293 A5 -0.01809 0.00057 -0.03635 -0.00003 -0.00005 A6 -0.00032 -0.00014 -0.00070 0.00003 0.00004 D1 -0.00290 0.00090 -0.00556 -0.00055 -0.00047 D2 0.00288 -0.00089 0.00551 0.00056 0.00048 D3 -0.00273 0.00209 -0.00627 0.00211 0.00146 R6 A1 A2 A3 A4 R6 0.06331 A1 -0.00700 0.15623 A2 0.00220 -0.00118 0.08007 A3 -0.00112 0.00047 -0.02869 0.03242 A4 0.00052 -0.00012 -0.02883 0.02742 0.02595 A5 0.02401 -0.00357 0.00472 -0.00221 -0.00148 A6 0.00056 -0.00010 0.00018 -0.00046 0.00061 D1 0.00294 -0.00116 -0.01468 0.00628 0.00633 D2 -0.00297 0.00111 0.01485 -0.00630 -0.00672 D3 0.00344 -0.00153 -0.00094 -0.00950 -0.00732 A5 A6 D1 D2 D3 A5 0.01031 A6 0.00024 0.00140 D1 0.00005 -0.00021 0.00425 D2 -0.00004 0.00005 -0.00416 0.00436 D3 0.00141 -0.00018 0.00115 -0.00107 0.00628 ITU= 0 0 1 0 Eigenvalues --- 0.00011 0.00019 0.00058 0.00094 0.00220 Eigenvalues --- 0.11333 0.15141 0.28125 0.53214 0.54577 Eigenvalues --- 0.557591000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.19817375D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.58390 0.17582 0.24028 Iteration 1 RMS(Cart)= 0.00539352 RMS(Int)= 0.00002934 Iteration 2 RMS(Cart)= 0.00002067 RMS(Int)= 0.00001650 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001650 Iteration 1 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.18407 -0.00047 -0.00000 0.00000 0.00000 9.18407 R2 1.81985 0.00000 -0.00001 0.00001 -0.00001 1.81984 R3 1.82205 -0.00025 0.00040 -0.00055 -0.00019 1.82186 R4 1.82009 0.00000 0.00000 -0.00001 -0.00001 1.82008 R5 1.82009 -0.00000 0.00000 -0.00001 -0.00001 1.82008 R6 7.42088 -0.00019 -0.00397 0.00006 -0.00395 7.41693 A1 1.83096 -0.00001 0.00002 0.00003 0.00005 1.83101 A2 1.83670 0.00001 -0.00004 0.00017 0.00015 1.83685 A3 2.15600 -0.00001 -0.00173 0.00020 -0.00151 2.15449 A4 2.15352 -0.00001 -0.00073 -0.00000 -0.00071 2.15281 A5 2.85743 -0.00007 0.00907 0.00114 0.01019 2.86762 A6 3.14229 -0.00000 -0.00148 0.00116 -0.00031 3.14197 D1 1.84064 -0.00001 0.00576 -0.00087 0.00489 1.84554 D2 -1.84859 0.00001 -0.00176 -0.00034 -0.00210 -1.85069 D3 2.61623 -0.00000 -0.00474 0.00071 -0.00404 2.61219 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.013716 0.001800 NO RMS Displacement 0.005393 0.001200 NO Predicted change in Energy=-2.888033D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.162279 -0.266658 -1.176592 2 8 0 0.171359 0.274682 3.641627 3 1 0 0.971050 0.110324 4.152634 4 1 0 -0.324314 0.925872 4.149474 5 1 0 -0.671189 -1.079500 -1.088814 6 1 0 0.013332 0.015018 -0.271453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.860001 0.000000 3 H 5.461429 0.963145 0.000000 4 H 5.460345 0.963145 1.530718 0.000000 5 H 0.963019 4.992071 5.620089 5.619742 0.000000 6 H 0.964084 3.924869 4.527566 4.526395 1.527945 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.9883687 2.3392510 2.3374753 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.1377678903 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= 78 RedAO= T EigKep= 2.81D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001330 0.001366 0.001868 Rot= 1.000000 -0.000145 0.000140 0.000054 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920814009 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0032 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 0.000036999 0.000060315 0.000618731 2 8 -0.000044991 -0.000072808 -0.000652690 3 1 0.000000285 -0.000000694 -0.000000678 4 1 -0.000000797 -0.000000193 -0.000000591 5 1 -0.000000317 -0.000000636 -0.000001034 6 1 0.000008821 0.000014016 0.000036262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652690 RMS 0.000213796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435177 RMS 0.000136678 Search for a local minimum. Step number 5 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 4 5 DE= -2.48D-08 DEPred=-2.89D-08 R= 8.60D-01 Trust test= 8.60D-01 RLast= 1.29D-02 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08653 R2 -0.01489 0.55489 R3 0.13085 -0.00420 0.29590 R4 -0.00191 -0.00264 -0.00065 0.53772 R5 -0.00273 -0.00506 -0.00061 -0.00791 0.53852 R6 -0.05712 0.00104 -0.11552 -0.00064 -0.00068 A1 0.01589 0.02287 0.02434 0.00300 0.00344 A2 -0.00173 -0.00157 -0.00394 0.02593 0.02695 A3 -0.00052 -0.00201 0.00072 -0.00504 -0.00383 A4 -0.00155 -0.00136 -0.00160 -0.00432 -0.00292 A5 -0.02218 0.00036 -0.04527 -0.00008 -0.00013 A6 -0.00005 -0.00012 -0.00012 0.00004 0.00005 D1 -0.00308 0.00091 -0.00601 -0.00054 -0.00048 D2 0.00309 -0.00090 0.00603 0.00055 0.00048 D3 -0.00303 0.00207 -0.00685 0.00209 0.00143 R6 A1 A2 A3 A4 R6 0.07338 A1 -0.00903 0.15659 A2 0.00368 -0.00126 0.07954 A3 -0.00129 0.00034 -0.02827 0.03211 A4 0.00056 -0.00024 -0.02846 0.02718 0.02576 A5 0.02877 -0.00442 0.00520 -0.00212 -0.00135 A6 0.00019 -0.00004 0.00018 -0.00050 0.00058 D1 0.00313 -0.00123 -0.01445 0.00617 0.00624 D2 -0.00319 0.00119 0.01462 -0.00618 -0.00662 D3 0.00391 -0.00154 -0.00096 -0.00941 -0.00725 A5 A6 D1 D2 D3 A5 0.01243 A6 0.00011 0.00140 D1 0.00018 -0.00022 0.00420 D2 -0.00019 0.00007 -0.00411 0.00431 D3 0.00154 -0.00016 0.00117 -0.00109 0.00623 ITU= 0 0 0 1 0 Eigenvalues --- 0.00011 0.00020 0.00058 0.00087 0.00220 Eigenvalues --- 0.11214 0.15160 0.32825 0.53210 0.54577 Eigenvalues --- 0.557601000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.66248688D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68012 0.37784 -0.04670 -0.01126 Iteration 1 RMS(Cart)= 0.00241388 RMS(Int)= 0.00000546 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.18407 -0.00044 -0.00000 0.00000 -0.00000 9.18407 R2 1.81984 0.00000 0.00000 0.00000 0.00000 1.81985 R3 1.82186 -0.00018 0.00005 0.00002 0.00007 1.82192 R4 1.82008 -0.00000 0.00000 -0.00000 -0.00000 1.82008 R5 1.82008 -0.00000 0.00000 -0.00000 -0.00000 1.82008 R6 7.41693 -0.00022 0.00182 -0.00013 0.00168 7.41861 A1 1.83101 0.00000 -0.00002 -0.00001 -0.00003 1.83098 A2 1.83685 -0.00000 -0.00006 0.00006 -0.00001 1.83684 A3 2.15449 -0.00000 0.00068 0.00007 0.00075 2.15523 A4 2.15281 -0.00000 0.00069 0.00027 0.00095 2.15376 A5 2.86762 -0.00009 -0.00463 0.00028 -0.00435 2.86326 A6 3.14197 0.00000 -0.00030 0.00019 -0.00011 3.14186 D1 1.84554 -0.00001 -0.00298 0.00050 -0.00248 1.84306 D2 -1.85069 0.00001 0.00097 0.00128 0.00225 -1.84844 D3 2.61219 -0.00001 0.00243 0.00068 0.00312 2.61531 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005895 0.001800 NO RMS Displacement 0.002414 0.001200 NO Predicted change in Energy=-5.624916D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.162745 -0.267449 -1.177207 2 8 0 0.171707 0.275337 3.640793 3 1 0 0.970546 0.109490 4.152651 4 1 0 -0.324759 0.925126 4.149658 5 1 0 -0.671444 -1.080013 -1.085695 6 1 0 0.014654 0.017246 -0.273324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.860000 0.000000 3 H 5.462034 0.963144 0.000000 4 H 5.461133 0.963145 1.530714 0.000000 5 H 0.963021 4.988744 5.617055 5.616911 0.000000 6 H 0.964120 3.925760 4.528962 4.527937 1.527957 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.9296069 2.3393161 2.3375464 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.1377433121 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= 78 RedAO= T EigKep= 2.81D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000365 -0.000610 -0.000957 Rot= 1.000000 0.000103 -0.000057 0.000007 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920814015 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0032 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 0.000045385 0.000073766 0.000651528 2 8 -0.000044621 -0.000072340 -0.000651459 3 1 0.000000760 -0.000001113 -0.000000990 4 1 -0.000001420 0.000000065 -0.000001004 5 1 -0.000000058 -0.000000169 0.000000036 6 1 -0.000000047 -0.000000208 0.000001889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651528 RMS 0.000219041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446439 RMS 0.000139952 Search for a local minimum. Step number 6 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 4 5 6 DE= -6.26D-09 DEPred=-5.62D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.65D-03 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08529 R2 -0.01511 0.55490 R3 0.12807 -0.00467 0.28967 R4 -0.00199 -0.00266 -0.00083 0.53772 R5 -0.00273 -0.00507 -0.00063 -0.00790 0.53852 R6 -0.05594 0.00123 -0.11293 -0.00054 -0.00066 A1 0.01593 0.02290 0.02439 0.00302 0.00345 A2 -0.00336 -0.00178 -0.00752 0.02581 0.02693 A3 0.00080 -0.00183 0.00368 -0.00495 -0.00382 A4 -0.00031 -0.00120 0.00117 -0.00425 -0.00292 A5 -0.02180 0.00042 -0.04440 -0.00002 -0.00009 A6 -0.00018 -0.00009 -0.00044 0.00005 0.00006 D1 -0.00260 0.00100 -0.00495 -0.00050 -0.00047 D2 0.00254 -0.00099 0.00479 0.00050 0.00047 D3 -0.00322 0.00204 -0.00727 0.00207 0.00142 R6 A1 A2 A3 A4 R6 0.07225 A1 -0.00912 0.15660 A2 0.00540 -0.00114 0.07759 A3 -0.00271 0.00024 -0.02672 0.03087 A4 -0.00074 -0.00032 -0.02707 0.02609 0.02481 A5 0.02846 -0.00444 0.00582 -0.00272 -0.00190 A6 0.00028 -0.00005 0.00019 -0.00053 0.00056 D1 0.00261 -0.00127 -0.01380 0.00563 0.00576 D2 -0.00261 0.00122 0.01390 -0.00560 -0.00611 D3 0.00414 -0.00150 -0.00119 -0.00921 -0.00709 A5 A6 D1 D2 D3 A5 0.01235 A6 0.00015 0.00142 D1 -0.00001 -0.00021 0.00399 D2 0.00004 0.00006 -0.00387 0.00406 D3 0.00166 -0.00013 0.00126 -0.00118 0.00618 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00011 0.00018 0.00059 0.00086 0.00221 Eigenvalues --- 0.10746 0.15143 0.32234 0.53205 0.54577 Eigenvalues --- 0.557631000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.60789002D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.10204 0.08233 -0.18945 0.01020 -0.00512 Iteration 1 RMS(Cart)= 0.00085049 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000082 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 9.18407 -0.00045 0.00000 0.00000 -0.00000 9.18407 R2 1.81985 0.00000 -0.00000 0.00000 -0.00000 1.81984 R3 1.82192 -0.00021 -0.00004 0.00004 0.00000 1.82192 R4 1.82008 0.00000 -0.00000 0.00000 -0.00000 1.82008 R5 1.82008 0.00000 -0.00000 0.00000 -0.00000 1.82008 R6 7.41861 -0.00021 -0.00061 -0.00004 -0.00064 7.41797 A1 1.83098 -0.00000 0.00001 0.00000 0.00001 1.83099 A2 1.83684 -0.00000 0.00003 -0.00001 0.00003 1.83687 A3 2.15523 -0.00000 -0.00021 0.00002 -0.00018 2.15505 A4 2.15376 -0.00000 -0.00017 -0.00002 -0.00019 2.15357 A5 2.86326 -0.00008 0.00158 -0.00000 0.00158 2.86484 A6 3.14186 0.00000 0.00013 0.00001 0.00014 3.14200 D1 1.84306 -0.00001 0.00094 -0.00001 0.00093 1.84399 D2 -1.84844 0.00001 -0.00020 -0.00001 -0.00020 -1.84864 D3 2.61531 -0.00000 -0.00066 0.00001 -0.00065 2.61466 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002135 0.001800 NO RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-9.762739D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.86 -DE/DX = -0.0004 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9641 -DE/DX = -0.0002 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 3.9258 -DE/DX = -0.0002 ! ! A1 A(5,1,6) 104.9076 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2433 -DE/DX = 0.0 ! ! A3 A(3,2,6) 123.4857 -DE/DX = 0.0 ! ! A4 A(4,2,6) 123.4015 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 164.0529 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0156 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 105.5994 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -105.9078 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 149.846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01263396 RMS(Int)= 0.00830447 Iteration 2 RMS(Cart)= 0.00005175 RMS(Int)= 0.00830444 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00830444 Iteration 1 RMS(Cart)= 0.00405532 RMS(Int)= 0.00267443 Iteration 2 RMS(Cart)= 0.00130469 RMS(Int)= 0.00295207 Iteration 3 RMS(Cart)= 0.00042013 RMS(Int)= 0.00314370 Iteration 4 RMS(Cart)= 0.00013533 RMS(Int)= 0.00321375 Iteration 5 RMS(Cart)= 0.00004359 RMS(Int)= 0.00323710 Iteration 6 RMS(Cart)= 0.00001404 RMS(Int)= 0.00324470 Iteration 7 RMS(Cart)= 0.00000452 RMS(Int)= 0.00324715 Iteration 8 RMS(Cart)= 0.00000146 RMS(Int)= 0.00324795 Iteration 9 RMS(Cart)= 0.00000047 RMS(Int)= 0.00324820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.163970 -0.269524 -1.192865 2 8 0 0.173457 0.278191 3.654634 3 1 0 0.973015 0.113323 4.165684 4 1 0 -0.322554 0.928855 4.162824 5 1 0 -0.673294 -1.082703 -1.110769 6 1 0 0.011304 0.011595 -0.272633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.890000 0.000000 3 H 5.491206 0.963144 0.000000 4 H 5.490415 0.963144 1.530882 0.000000 5 H 0.963022 5.027732 5.655242 5.655101 0.000000 6 H 0.978046 3.939644 4.542454 4.541597 1.539037 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.2800531 2.3111631 2.3093953 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.0093284592 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= 78 RedAO= T EigKep= 2.87D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000037 -0.000035 -0.001200 Rot= 1.000000 0.000109 -0.000062 0.000008 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920598137 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 0.002695190 0.004320856 0.012667171 2 8 -0.000051552 -0.000083770 -0.000672024 3 1 -0.000014863 0.000017127 0.000013057 4 1 0.000021688 -0.000006025 0.000013004 5 1 -0.000051418 -0.000081611 0.000421233 6 1 -0.002599046 -0.004166577 -0.012442441 ------------------------------------------------------------------- Cartesian Forces: Max 0.012667171 RMS 0.004509066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009452647 RMS 0.002943847 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 0.08529 R2 -0.01511 0.55490 R3 0.12807 -0.00467 0.28967 R4 -0.00199 -0.00266 -0.00083 0.53772 R5 -0.00273 -0.00507 -0.00063 -0.00790 0.53852 R6 -0.05594 0.00123 -0.11293 -0.00054 -0.00066 A1 0.01593 0.02290 0.02439 0.00302 0.00345 A2 -0.00336 -0.00178 -0.00752 0.02581 0.02693 A3 0.00080 -0.00183 0.00368 -0.00495 -0.00382 A4 -0.00031 -0.00120 0.00117 -0.00425 -0.00292 A5 -0.02180 0.00042 -0.04440 -0.00002 -0.00009 A6 -0.00018 -0.00009 -0.00044 0.00005 0.00006 D1 -0.00260 0.00100 -0.00495 -0.00050 -0.00047 D2 0.00254 -0.00099 0.00479 0.00050 0.00047 D3 -0.00322 0.00204 -0.00727 0.00207 0.00142 R6 A1 A2 A3 A4 R6 0.07225 A1 -0.00912 0.15660 A2 0.00540 -0.00114 0.07759 A3 -0.00271 0.00024 -0.02672 0.03087 A4 -0.00074 -0.00032 -0.02707 0.02609 0.02481 A5 0.02846 -0.00444 0.00582 -0.00272 -0.00190 A6 0.00028 -0.00005 0.00019 -0.00053 0.00056 D1 0.00261 -0.00127 -0.01380 0.00563 0.00576 D2 -0.00261 0.00122 0.01390 -0.00560 -0.00611 D3 0.00414 -0.00150 -0.00119 -0.00921 -0.00709 A5 A6 D1 D2 D3 A5 0.01235 A6 0.00015 0.00142 D1 -0.00001 -0.00021 0.00399 D2 0.00004 0.00006 -0.00387 0.00406 D3 0.00166 -0.00013 0.00126 -0.00118 0.00618 ITU= 0 Eigenvalues --- 0.00011 0.00018 0.00059 0.00086 0.00221 Eigenvalues --- 0.10746 0.15143 0.32176 0.53205 0.54577 Eigenvalues --- 0.557631000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.10141443D-04 EMin= 1.13101074D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02049576 RMS(Int)= 0.00035150 Iteration 2 RMS(Cart)= 0.00032500 RMS(Int)= 0.00012234 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00012234 Iteration 1 RMS(Cart)= 0.00006014 RMS(Int)= 0.00003872 Iteration 2 RMS(Cart)= 0.00001922 RMS(Int)= 0.00004272 Iteration 3 RMS(Cart)= 0.00000614 RMS(Int)= 0.00004546 Iteration 4 RMS(Cart)= 0.00000196 RMS(Int)= 0.00004645 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.00004678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.24076 -0.00465 0.00000 0.00000 -0.00000 9.24076 R2 1.81985 0.00013 0.00000 0.00001 0.00001 1.81985 R3 1.84824 -0.00945 0.00000 -0.02319 -0.02281 1.82543 R4 1.82008 -0.00001 0.00000 0.00010 0.00010 1.82017 R5 1.82008 -0.00001 0.00000 0.00011 0.00011 1.82019 R6 7.44485 0.00400 0.00000 0.03658 0.03697 7.48182 A1 1.83100 -0.00075 0.00000 -0.00013 -0.00013 1.83087 A2 1.83713 0.00006 0.00000 -0.00205 -0.00203 1.83510 A3 2.15499 -0.00001 0.00000 -0.00191 -0.00191 2.15307 A4 2.15376 0.00008 0.00000 0.00377 0.00379 2.15754 A5 2.87532 0.00152 0.00000 -0.03541 -0.03525 2.84006 A6 3.14200 -0.00000 0.00000 -0.01208 -0.01208 3.12992 D1 1.84458 0.00021 0.00000 -0.00727 -0.00722 1.83736 D2 -1.84923 -0.00021 0.00000 -0.00006 -0.00011 -1.84934 D3 2.61530 0.00022 0.00000 -0.00125 -0.00120 2.61410 Item Value Threshold Converged? Maximum Force 0.007290 0.000450 NO RMS Force 0.002646 0.000300 NO Maximum Displacement 0.051259 0.001800 NO RMS Displacement 0.020395 0.001200 NO Predicted change in Energy=-1.553896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.164423 -0.275612 -1.194568 2 8 0 0.170974 0.277830 3.652422 3 1 0 0.969801 0.107523 4.162927 4 1 0 -0.322069 0.926851 4.165682 5 1 0 -0.672336 -1.086253 -1.083643 6 1 0 0.016011 0.029400 -0.295944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.890000 0.000000 3 H 5.489627 0.963195 0.000000 4 H 5.495730 0.963200 1.529782 0.000000 5 H 0.963026 5.000221 5.625674 5.633000 0.000000 6 H 0.965978 3.959207 4.560411 4.563532 1.529370 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.0895824 2.3117135 2.3100953 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.0639648992 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= 78 RedAO= T EigKep= 2.83D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000920 -0.006599 -0.002588 Rot= 1.000000 0.000464 0.000204 0.000503 Ang= 0.08 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920773350 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0032 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 0.000429934 0.000744120 0.002313483 2 8 0.000015806 0.000038033 -0.000433228 3 1 0.000043686 -0.000097526 -0.000098587 4 1 -0.000103236 -0.000007293 -0.000099909 5 1 -0.000006920 -0.000015042 0.000057136 6 1 -0.000379271 -0.000662291 -0.001738895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313483 RMS 0.000742808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001526771 RMS 0.000490435 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= -1.75D-04 DEPred=-1.55D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 6.0377D-01 1.7367D-01 Trust test= 1.13D+00 RLast= 5.79D-02 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07732 R2 -0.01480 0.55489 R3 0.11051 -0.00399 0.25095 R4 -0.00197 -0.00266 -0.00080 0.53772 R5 -0.00280 -0.00507 -0.00079 -0.00790 0.53852 R6 -0.04749 0.00091 -0.09430 -0.00055 -0.00059 A1 0.01457 0.02295 0.02140 0.00302 0.00344 A2 -0.00082 -0.00186 -0.00198 0.02582 0.02693 A3 -0.00051 -0.00179 0.00081 -0.00496 -0.00382 A4 -0.00127 -0.00117 -0.00091 -0.00426 -0.00292 A5 -0.01774 0.00027 -0.03547 -0.00002 -0.00006 A6 0.00010 -0.00010 0.00018 0.00005 0.00006 D1 -0.00245 0.00099 -0.00461 -0.00050 -0.00046 D2 0.00242 -0.00099 0.00453 0.00051 0.00047 D3 -0.00235 0.00201 -0.00538 0.00207 0.00143 R6 A1 A2 A3 A4 R6 0.06331 A1 -0.00768 0.15637 A2 0.00287 -0.00069 0.07764 A3 -0.00139 0.00000 -0.02675 0.03089 A4 0.00020 -0.00049 -0.02716 0.02614 0.02487 A5 0.02421 -0.00374 0.00488 -0.00223 -0.00158 A6 -0.00000 0.00000 0.00020 -0.00054 0.00055 D1 0.00243 -0.00124 -0.01394 0.00570 0.00582 D2 -0.00246 0.00120 0.01405 -0.00568 -0.00617 D3 0.00325 -0.00135 -0.00132 -0.00914 -0.00705 A5 A6 D1 D2 D3 A5 0.01043 A6 0.00005 0.00142 D1 -0.00013 -0.00022 0.00400 D2 0.00014 0.00007 -0.00388 0.00407 D3 0.00128 -0.00014 0.00123 -0.00115 0.00611 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00018 0.00059 0.00087 0.00221 Eigenvalues --- 0.10808 0.15105 0.27650 0.53205 0.54577 Eigenvalues --- 0.557611000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.88626674D-06 EMin= 1.13135306D-04 Quartic linear search produced a step of 0.15401. Iteration 1 RMS(Cart)= 0.03617531 RMS(Int)= 0.00122705 Iteration 2 RMS(Cart)= 0.00092076 RMS(Int)= 0.00053512 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00053512 Iteration 1 RMS(Cart)= 0.00025214 RMS(Int)= 0.00017124 Iteration 2 RMS(Cart)= 0.00008192 RMS(Int)= 0.00018909 Iteration 3 RMS(Cart)= 0.00002662 RMS(Int)= 0.00020153 Iteration 4 RMS(Cart)= 0.00000865 RMS(Int)= 0.00020612 Iteration 5 RMS(Cart)= 0.00000281 RMS(Int)= 0.00020766 Iteration 6 RMS(Cart)= 0.00000091 RMS(Int)= 0.00020817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.24076 -0.00102 -0.00000 0.00000 -0.00000 9.24076 R2 1.81985 0.00002 0.00000 -0.00004 -0.00003 1.81982 R3 1.82543 -0.00153 -0.00351 -0.00152 -0.00334 1.82209 R4 1.82017 0.00000 0.00001 -0.00011 -0.00010 1.82008 R5 1.82019 -0.00001 0.00002 -0.00012 -0.00010 1.82008 R6 7.48182 0.00038 0.00569 -0.03073 -0.02331 7.45851 A1 1.83087 -0.00010 -0.00002 0.00058 0.00056 1.83144 A2 1.83510 0.00019 -0.00031 0.00183 0.00133 1.83643 A3 2.15307 -0.00009 -0.00029 -0.00247 -0.00293 2.15014 A4 2.15754 -0.00007 0.00058 -0.01483 -0.01442 2.14313 A5 2.84006 0.00019 -0.00543 0.07285 0.06803 2.90810 A6 3.12992 0.00002 -0.00186 0.01976 0.01790 3.14782 D1 1.83736 -0.00001 -0.00111 0.02498 0.02378 1.86115 D2 -1.84934 0.00001 -0.00002 -0.02621 -0.02613 -1.87548 D3 2.61410 0.00004 -0.00018 -0.02673 -0.02692 2.58718 Item Value Threshold Converged? Maximum Force 0.001062 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.091089 0.001800 NO RMS Displacement 0.036475 0.001200 NO Predicted change in Energy=-4.943845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.161880 -0.261121 -1.185698 2 8 0 0.170468 0.271508 3.663832 3 1 0 0.976452 0.119601 4.168767 4 1 0 -0.318051 0.936031 4.161236 5 1 0 -0.668760 -1.078162 -1.131846 6 1 0 -0.000272 -0.008120 -0.269417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.889999 0.000000 3 H 5.487353 0.963144 0.000000 4 H 5.481538 0.963146 1.530475 0.000000 5 H 0.963007 5.052172 5.677839 5.674212 0.000000 6 H 0.964209 3.946871 4.546183 4.541265 1.528283 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.6104926 2.3103740 2.3085802 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.0689924813 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= 78 RedAO= T EigKep= 2.80D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001793 0.013279 0.013427 Rot= 0.999998 -0.001568 0.000090 -0.000947 Ang= -0.21 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920775974 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0032 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 0.000058009 0.000080785 0.000727842 2 8 -0.000034790 -0.000057600 -0.000605113 3 1 0.000019112 -0.000023989 -0.000015664 4 1 -0.000030293 0.000005793 -0.000016469 5 1 -0.000002968 -0.000001591 0.000009048 6 1 -0.000009069 -0.000003397 -0.000099645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727842 RMS 0.000226429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000470664 RMS 0.000149846 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= -2.62D-06 DEPred=-4.94D-06 R= 5.31D-01 TightC=F SS= 1.41D+00 RLast= 8.77D-02 DXNew= 6.0377D-01 2.6317D-01 Trust test= 5.31D-01 RLast= 8.77D-02 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07429 R2 -0.01465 0.55488 R3 0.10557 -0.00373 0.24408 R4 -0.00172 -0.00267 -0.00021 0.53773 R5 -0.00268 -0.00507 -0.00047 -0.00790 0.53853 R6 -0.04332 0.00072 -0.08683 -0.00080 -0.00069 A1 0.01393 0.02298 0.02025 0.00306 0.00346 A2 0.00210 -0.00197 0.00417 0.02579 0.02695 A3 -0.00308 -0.00169 -0.00475 -0.00495 -0.00386 A4 -0.00358 -0.00109 -0.00595 -0.00426 -0.00295 A5 -0.01705 0.00023 -0.03484 -0.00015 -0.00014 A6 0.00006 -0.00010 0.00003 0.00004 0.00005 D1 -0.00334 0.00102 -0.00664 -0.00051 -0.00049 D2 0.00336 -0.00102 0.00668 0.00052 0.00049 D3 -0.00186 0.00199 -0.00442 0.00206 0.00142 R6 A1 A2 A3 A4 R6 0.05795 A1 -0.00685 0.15624 A2 -0.00038 -0.00018 0.07638 A3 0.00136 -0.00043 -0.02585 0.03029 A4 0.00265 -0.00087 -0.02640 0.02566 0.02449 A5 0.02297 -0.00355 0.00361 -0.00105 -0.00050 A6 0.00001 0.00000 0.00013 -0.00048 0.00061 D1 0.00333 -0.00139 -0.01374 0.00562 0.00577 D2 -0.00341 0.00135 0.01384 -0.00559 -0.00611 D3 0.00267 -0.00125 -0.00161 -0.00890 -0.00684 A5 A6 D1 D2 D3 A5 0.01048 A6 0.00009 0.00142 D1 0.00033 -0.00020 0.00402 D2 -0.00034 0.00004 -0.00391 0.00409 D3 0.00110 -0.00015 0.00130 -0.00123 0.00605 ITU= 1 1 0 Eigenvalues --- 0.00011 0.00020 0.00060 0.00108 0.00222 Eigenvalues --- 0.10538 0.15097 0.25998 0.53202 0.54577 Eigenvalues --- 0.557611000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.97330836D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.04070 0.95930 Iteration 1 RMS(Cart)= 0.03220244 RMS(Int)= 0.00087892 Iteration 2 RMS(Cart)= 0.00075667 RMS(Int)= 0.00015786 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00015786 Iteration 1 RMS(Cart)= 0.00006693 RMS(Int)= 0.00004344 Iteration 2 RMS(Cart)= 0.00002145 RMS(Int)= 0.00004794 Iteration 3 RMS(Cart)= 0.00000687 RMS(Int)= 0.00005102 Iteration 4 RMS(Cart)= 0.00000220 RMS(Int)= 0.00005215 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00005252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.24076 -0.00047 0.00000 0.00000 0.00000 9.24076 R2 1.81982 0.00000 0.00003 0.00000 0.00004 1.81986 R3 1.82209 -0.00027 0.00321 -0.00377 -0.00099 1.82110 R4 1.82008 0.00001 0.00009 -0.00011 -0.00002 1.82006 R5 1.82008 0.00001 0.00010 -0.00012 -0.00003 1.82006 R6 7.45851 -0.00017 0.02236 0.00127 0.02320 7.48170 A1 1.83144 -0.00002 -0.00054 0.00011 -0.00043 1.83101 A2 1.83643 0.00004 -0.00127 0.00203 0.00057 1.83700 A3 2.15014 -0.00002 0.00282 0.00603 0.00869 2.15883 A4 2.14313 -0.00002 0.01383 -0.00037 0.01329 2.15642 A5 2.90810 -0.00010 -0.06526 0.00731 -0.05812 2.84998 A6 3.14782 -0.00001 -0.01717 0.01304 -0.00413 3.14369 D1 1.86115 -0.00001 -0.02282 -0.00481 -0.02771 1.83344 D2 -1.87548 0.00002 0.02507 0.00919 0.03435 -1.84113 D3 2.58718 -0.00000 0.02582 0.01462 0.04043 2.62761 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.078931 0.001800 NO RMS Displacement 0.032300 0.001200 NO Predicted change in Energy=-1.055993D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.166580 -0.272322 -1.193813 2 8 0 0.174909 0.280141 3.652864 3 1 0 0.970446 0.109400 4.168223 4 1 0 -0.324722 0.925395 4.164373 5 1 0 -0.673851 -1.084317 -1.090077 6 1 0 0.017757 0.021442 -0.294694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.890001 0.000000 3 H 5.494539 0.963133 0.000000 4 H 5.492694 0.963133 1.530791 0.000000 5 H 0.963027 5.007757 5.637233 5.636495 0.000000 6 H 0.963686 3.959146 4.564316 4.562642 1.527631 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.7772170 2.3112390 2.3095233 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.0732850307 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= 78 RedAO= T EigKep= 2.82D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.003216 -0.008919 -0.012589 Rot= 0.999999 0.001429 -0.000601 0.000310 Ang= 0.18 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920777092 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0032 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 -0.000036447 -0.000061406 0.000268010 2 8 -0.000049455 -0.000083568 -0.000655912 3 1 -0.000001275 0.000008717 0.000012655 4 1 0.000007208 0.000003502 0.000012861 5 1 0.000001833 0.000004200 -0.000010798 6 1 0.000078136 0.000128554 0.000373183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655912 RMS 0.000194234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329521 RMS 0.000123134 Search for a local minimum. Step number 4 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 4 DE= -1.12D-06 DEPred=-1.06D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.81D-02 DXNew= 6.0377D-01 2.6442D-01 Trust test= 1.06D+00 RLast= 8.81D-02 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.09041 R2 -0.01543 0.55492 R3 0.14074 -0.00543 0.32080 R4 -0.00203 -0.00266 -0.00092 0.53772 R5 -0.00282 -0.00507 -0.00079 -0.00790 0.53852 R6 -0.06027 0.00152 -0.12374 -0.00046 -0.00052 A1 0.01681 0.02284 0.02656 0.00301 0.00344 A2 -0.00317 -0.00174 -0.00766 0.02583 0.02700 A3 -0.00063 -0.00179 0.00077 -0.00496 -0.00388 A4 -0.00165 -0.00116 -0.00158 -0.00426 -0.00297 A5 -0.02293 0.00052 -0.04752 0.00001 -0.00003 A6 0.00003 -0.00009 -0.00002 0.00005 0.00006 D1 -0.00312 0.00102 -0.00607 -0.00050 -0.00048 D2 0.00313 -0.00102 0.00607 0.00050 0.00049 D3 -0.00291 0.00204 -0.00672 0.00208 0.00144 R6 A1 A2 A3 A4 R6 0.07560 A1 -0.00992 0.15675 A2 0.00473 -0.00114 0.07672 A3 -0.00100 0.00002 -0.02564 0.02997 A4 0.00081 -0.00052 -0.02612 0.02532 0.02415 A5 0.02890 -0.00468 0.00535 -0.00184 -0.00113 A6 -0.00001 -0.00001 0.00008 -0.00043 0.00065 D1 0.00317 -0.00135 -0.01343 0.00538 0.00555 D2 -0.00323 0.00131 0.01352 -0.00535 -0.00589 D3 0.00372 -0.00145 -0.00143 -0.00895 -0.00687 A5 A6 D1 D2 D3 A5 0.01213 A6 0.00003 0.00141 D1 0.00024 -0.00018 0.00391 D2 -0.00024 0.00003 -0.00380 0.00398 D3 0.00143 -0.00016 0.00132 -0.00125 0.00610 ITU= 1 1 1 0 Eigenvalues --- 0.00011 0.00018 0.00059 0.00085 0.00220 Eigenvalues --- 0.10511 0.15156 0.35271 0.53206 0.54577 Eigenvalues --- 0.557661000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.69832194D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92062 0.06067 0.01871 Iteration 1 RMS(Cart)= 0.00236292 RMS(Int)= 0.00002274 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00002227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002227 Iteration 1 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000761 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.24076 -0.00031 -0.00000 0.00000 -0.00000 9.24076 R2 1.81986 -0.00001 -0.00000 -0.00000 -0.00000 1.81985 R3 1.82110 0.00008 0.00014 0.00051 0.00059 1.82169 R4 1.82006 0.00000 0.00000 0.00001 0.00002 1.82008 R5 1.82006 0.00001 0.00000 0.00002 0.00002 1.82008 R6 7.48170 -0.00033 -0.00141 -0.00090 -0.00237 7.47934 A1 1.83101 0.00002 0.00002 -0.00002 0.00000 1.83101 A2 1.83700 -0.00002 -0.00007 -0.00009 -0.00014 1.83687 A3 2.15883 0.00001 -0.00063 -0.00033 -0.00094 2.15788 A4 2.15642 0.00000 -0.00079 0.00089 0.00013 2.15655 A5 2.84998 -0.00013 0.00334 0.00094 0.00425 2.85422 A6 3.14369 -0.00000 -0.00001 -0.00174 -0.00175 3.14193 D1 1.83344 -0.00001 0.00175 0.00095 0.00271 1.83615 D2 -1.84113 0.00001 -0.00224 0.00177 -0.00047 -1.84160 D3 2.62761 -0.00001 -0.00271 0.00069 -0.00201 2.62560 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.005895 0.001800 NO RMS Displacement 0.002357 0.001200 NO Predicted change in Energy=-1.320308D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.165548 -0.271999 -1.193382 2 8 0 0.174538 0.279949 3.653452 3 1 0 0.970920 0.110103 4.167817 4 1 0 -0.324302 0.925895 4.164879 5 1 0 -0.673867 -1.083782 -1.093197 6 1 0 0.016218 0.019571 -0.292694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.890000 0.000000 3 H 5.493634 0.963143 0.000000 4 H 5.492823 0.963143 1.530727 0.000000 5 H 0.963025 5.011010 5.639942 5.639889 0.000000 6 H 0.963997 3.957894 4.562434 4.561505 1.527877 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.8916767 2.3111552 2.3094312 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.0716207499 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= 78 RedAO= T EigKep= 2.82D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001015 0.000228 0.000672 Rot= 1.000000 -0.000028 0.000115 0.000104 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920777260 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0032 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 0.000025652 0.000041704 0.000549026 2 8 -0.000045014 -0.000073427 -0.000634758 3 1 -0.000001719 0.000002345 0.000001849 4 1 0.000002649 -0.000000507 0.000001776 5 1 0.000000409 0.000000708 -0.000003290 6 1 0.000018024 0.000029177 0.000085397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634758 RMS 0.000200370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403377 RMS 0.000127605 Search for a local minimum. Step number 5 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 4 5 DE= -1.68D-07 DEPred=-1.32D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 6.29D-03 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08070 R2 -0.01502 0.55490 R3 0.12037 -0.00461 0.27822 R4 -0.00159 -0.00268 0.00012 0.53780 R5 -0.00242 -0.00509 0.00018 -0.00782 0.53861 R6 -0.04948 0.00107 -0.10098 -0.00083 -0.00084 A1 0.01464 0.02294 0.02190 0.00303 0.00344 A2 -0.00068 -0.00181 -0.00256 0.02584 0.02703 A3 -0.00126 -0.00177 -0.00045 -0.00493 -0.00386 A4 -0.00203 -0.00115 -0.00230 -0.00424 -0.00297 A5 -0.02031 0.00042 -0.04214 -0.00022 -0.00026 A6 0.00012 -0.00009 0.00013 0.00004 0.00005 D1 -0.00316 0.00102 -0.00614 -0.00052 -0.00052 D2 0.00314 -0.00101 0.00609 0.00053 0.00053 D3 -0.00261 0.00203 -0.00612 0.00204 0.00140 R6 A1 A2 A3 A4 R6 0.06369 A1 -0.00762 0.15634 A2 0.00209 -0.00066 0.07634 A3 -0.00030 -0.00013 -0.02526 0.02965 A4 0.00122 -0.00062 -0.02583 0.02505 0.02391 A5 0.02584 -0.00399 0.00451 -0.00163 -0.00099 A6 -0.00012 0.00001 0.00003 -0.00040 0.00067 D1 0.00317 -0.00133 -0.01339 0.00528 0.00546 D2 -0.00320 0.00129 0.01348 -0.00524 -0.00579 D3 0.00337 -0.00136 -0.00160 -0.00887 -0.00680 A5 A6 D1 D2 D3 A5 0.01152 A6 0.00001 0.00141 D1 0.00030 -0.00017 0.00389 D2 -0.00030 0.00002 -0.00377 0.00395 D3 0.00136 -0.00017 0.00135 -0.00128 0.00608 ITU= 0 1 1 1 0 Eigenvalues --- 0.00011 0.00017 0.00059 0.00077 0.00220 Eigenvalues --- 0.10438 0.15153 0.29979 0.53218 0.54576 Eigenvalues --- 0.557661000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.81813098D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23487 -0.27873 0.04813 -0.00427 Iteration 1 RMS(Cart)= 0.00207307 RMS(Int)= 0.00001467 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00001423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001423 Iteration 1 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.24076 -0.00040 -0.00000 0.00000 0.00000 9.24076 R2 1.81985 -0.00000 -0.00000 0.00000 -0.00000 1.81985 R3 1.82169 -0.00014 0.00017 0.00001 0.00014 1.82183 R4 1.82008 -0.00000 0.00000 -0.00000 0.00000 1.82008 R5 1.82008 -0.00000 0.00001 -0.00000 0.00000 1.82008 R6 7.47934 -0.00023 -0.00167 0.00002 -0.00169 7.47765 A1 1.83101 0.00001 0.00002 0.00001 0.00003 1.83104 A2 1.83687 -0.00001 -0.00005 0.00001 -0.00002 1.83684 A3 2.15788 0.00000 -0.00061 0.00003 -0.00057 2.15731 A4 2.15655 -0.00000 -0.00061 -0.00008 -0.00069 2.15586 A5 2.85422 -0.00009 0.00384 -0.00008 0.00374 2.85797 A6 3.14193 -0.00000 -0.00015 0.00010 -0.00006 3.14188 D1 1.83615 -0.00001 0.00195 0.00019 0.00215 1.83830 D2 -1.84160 0.00001 -0.00173 0.00012 -0.00162 -1.84322 D3 2.62560 -0.00001 -0.00236 -0.00006 -0.00242 2.62318 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005143 0.001800 NO RMS Displacement 0.002069 0.001200 NO Predicted change in Energy=-1.085621D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.165095 -0.271367 -1.192900 2 8 0 0.174273 0.279457 3.654112 3 1 0 0.971346 0.110822 4.167807 4 1 0 -0.323946 0.926478 4.164785 5 1 0 -0.673717 -1.083347 -1.095918 6 1 0 0.015097 0.017695 -0.291011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.890000 0.000000 3 H 5.493154 0.963143 0.000000 4 H 5.492254 0.963143 1.530714 0.000000 5 H 0.963024 5.013892 5.642612 5.642405 0.000000 6 H 0.964069 3.957000 4.561155 4.560148 1.527951 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.9572271 2.3110951 2.3093653 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.0711651163 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= 78 RedAO= T EigKep= 2.82D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000384 0.000491 0.000755 Rot= 1.000000 -0.000079 0.000052 0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920777270 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0032 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 0.000039492 0.000064321 0.000612848 2 8 -0.000044715 -0.000072526 -0.000633000 3 1 -0.000000688 0.000000948 0.000000681 4 1 0.000001088 -0.000000263 0.000000677 5 1 0.000000163 0.000000138 -0.000000638 6 1 0.000004660 0.000007381 0.000019430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633000 RMS 0.000209455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426105 RMS 0.000133595 Search for a local minimum. Step number 6 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 4 5 6 DE= -1.02D-08 DEPred=-1.09D-08 R= 9.37D-01 Trust test= 9.37D-01 RLast= 5.55D-03 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08053 R2 -0.01498 0.55490 R3 0.12064 -0.00455 0.28016 R4 -0.00141 -0.00269 0.00046 0.53780 R5 -0.00224 -0.00510 0.00054 -0.00782 0.53861 R6 -0.04765 0.00095 -0.09769 -0.00095 -0.00093 A1 0.01477 0.02294 0.02234 0.00306 0.00347 A2 0.00062 -0.00184 -0.00006 0.02588 0.02710 A3 -0.00255 -0.00173 -0.00310 -0.00492 -0.00388 A4 -0.00310 -0.00112 -0.00450 -0.00423 -0.00298 A5 -0.01898 0.00034 -0.03945 -0.00020 -0.00021 A6 0.00001 -0.00009 -0.00014 0.00006 0.00008 D1 -0.00328 0.00102 -0.00637 -0.00053 -0.00053 D2 0.00328 -0.00101 0.00637 0.00054 0.00054 D3 -0.00210 0.00201 -0.00506 0.00203 0.00140 R6 A1 A2 A3 A4 R6 0.06007 A1 -0.00749 0.15640 A2 0.00041 -0.00048 0.07582 A3 0.00118 -0.00037 -0.02466 0.02918 A4 0.00240 -0.00081 -0.02535 0.02466 0.02360 A5 0.02391 -0.00387 0.00373 -0.00100 -0.00049 A6 -0.00007 -0.00002 -0.00006 -0.00034 0.00073 D1 0.00328 -0.00136 -0.01329 0.00519 0.00538 D2 -0.00331 0.00132 0.01338 -0.00515 -0.00571 D3 0.00277 -0.00128 -0.00181 -0.00871 -0.00667 A5 A6 D1 D2 D3 A5 0.01056 A6 -0.00000 0.00139 D1 0.00035 -0.00015 0.00385 D2 -0.00034 -0.00001 -0.00373 0.00391 D3 0.00111 -0.00017 0.00137 -0.00130 0.00601 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00011 0.00017 0.00058 0.00079 0.00218 Eigenvalues --- 0.10296 0.15141 0.29469 0.53218 0.54576 Eigenvalues --- 0.557671000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.06536659D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.57480 0.42989 -0.00469 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00089403 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000029 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 9.24076 -0.00043 -0.00000 0.00000 -0.00000 9.24076 R2 1.81985 -0.00000 0.00000 -0.00000 0.00000 1.81985 R3 1.82183 -0.00018 -0.00006 0.00009 0.00004 1.82187 R4 1.82008 -0.00000 -0.00000 0.00000 0.00000 1.82008 R5 1.82008 -0.00000 -0.00000 0.00000 0.00000 1.82008 R6 7.47765 -0.00021 0.00071 -0.00006 0.00064 7.47829 A1 1.83104 0.00000 -0.00001 0.00000 -0.00001 1.83103 A2 1.83684 -0.00000 0.00001 -0.00003 -0.00002 1.83683 A3 2.15731 0.00000 0.00024 0.00008 0.00032 2.15763 A4 2.15586 -0.00000 0.00029 -0.00008 0.00021 2.15608 A5 2.85797 -0.00009 -0.00157 -0.00007 -0.00164 2.85633 A6 3.14188 0.00000 0.00002 0.00008 0.00010 3.14197 D1 1.83830 -0.00000 -0.00090 0.00009 -0.00081 1.83749 D2 -1.84322 0.00000 0.00069 0.00006 0.00074 -1.84248 D3 2.62318 -0.00001 0.00102 -0.00001 0.00101 2.62419 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002227 0.001800 NO RMS Displacement 0.000894 0.001200 YES Predicted change in Energy=-1.188825D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.165309 -0.271637 -1.193118 2 8 0 0.174411 0.279629 3.653819 3 1 0 0.971167 0.110560 4.167862 4 1 0 -0.324120 0.926203 4.164755 5 1 0 -0.673822 -1.083519 -1.094740 6 1 0 0.015631 0.018503 -0.291703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.890000 0.000000 3 H 5.493428 0.963143 0.000000 4 H 5.492435 0.963143 1.530703 0.000000 5 H 0.963024 5.012632 5.641523 5.641237 0.000000 6 H 0.964090 3.957340 4.561715 4.560632 1.527961 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.9279177 2.3111231 2.3093965 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.0711377674 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= 78 RedAO= T EigKep= 2.82D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000180 -0.000221 -0.000338 Rot= 1.000000 0.000031 -0.000026 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920777271 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.0032 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 0.000044425 0.000072039 0.000631527 2 8 -0.000044096 -0.000071552 -0.000631080 3 1 0.000000214 -0.000000208 -0.000000196 4 1 -0.000000343 0.000000057 -0.000000189 5 1 0.000000042 -0.000000009 -0.000000014 6 1 -0.000000242 -0.000000327 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631527 RMS 0.000212304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432547 RMS 0.000135535 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -1.13D-09 DEPred=-1.19D-09 R= 9.54D-01 Trust test= 9.54D-01 RLast= 2.34D-03 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07880 R2 -0.01482 0.55489 R3 0.11484 -0.00412 0.26269 R4 -0.00185 -0.00268 -0.00046 0.53786 R5 -0.00268 -0.00509 -0.00038 -0.00775 0.53869 R6 -0.04951 0.00091 -0.10029 -0.00035 -0.00032 A1 0.01444 0.02298 0.02124 0.00296 0.00337 A2 -0.00034 -0.00181 -0.00220 0.02604 0.02728 A3 -0.00112 -0.00178 0.00018 -0.00499 -0.00397 A4 -0.00182 -0.00117 -0.00154 -0.00429 -0.00305 A5 -0.01992 0.00032 -0.04083 0.00009 0.00008 A6 0.00005 -0.00009 -0.00008 0.00005 0.00007 D1 -0.00291 0.00100 -0.00544 -0.00053 -0.00054 D2 0.00290 -0.00100 0.00541 0.00054 0.00055 D3 -0.00244 0.00201 -0.00573 0.00206 0.00144 R6 A1 A2 A3 A4 R6 0.06499 A1 -0.00783 0.15635 A2 0.00176 -0.00066 0.07591 A3 -0.00026 -0.00013 -0.02457 0.02899 A4 0.00115 -0.00060 -0.02528 0.02448 0.02342 A5 0.02634 -0.00404 0.00435 -0.00165 -0.00106 A6 -0.00019 -0.00002 -0.00014 -0.00028 0.00078 D1 0.00307 -0.00129 -0.01318 0.00505 0.00525 D2 -0.00308 0.00125 0.01328 -0.00501 -0.00558 D3 0.00328 -0.00133 -0.00178 -0.00874 -0.00670 A5 A6 D1 D2 D3 A5 0.01176 A6 -0.00006 0.00139 D1 0.00026 -0.00013 0.00379 D2 -0.00024 -0.00002 -0.00367 0.00385 D3 0.00134 -0.00019 0.00139 -0.00131 0.00604 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00011 0.00017 0.00059 0.00081 0.00217 Eigenvalues --- 0.10272 0.15143 0.29067 0.53236 0.54576 Eigenvalues --- 0.557661000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.82608002D-10. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.47595 0.52405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00047082 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.24076 -0.00043 0.00000 0.00000 -0.00000 9.24076 R2 1.81985 -0.00000 -0.00000 -0.00000 -0.00000 1.81985 R3 1.82187 -0.00020 -0.00002 0.00002 0.00000 1.82187 R4 1.82008 0.00000 -0.00000 0.00000 0.00000 1.82008 R5 1.82008 0.00000 -0.00000 0.00000 0.00000 1.82008 R6 7.47829 -0.00020 -0.00034 -0.00002 -0.00036 7.47793 A1 1.83103 0.00000 0.00001 0.00000 0.00001 1.83103 A2 1.83683 -0.00000 0.00001 -0.00001 0.00000 1.83683 A3 2.15763 0.00000 -0.00017 0.00002 -0.00015 2.15748 A4 2.15608 -0.00000 -0.00011 -0.00001 -0.00012 2.15595 A5 2.85633 -0.00008 0.00086 0.00000 0.00086 2.85719 A6 3.14197 0.00000 -0.00005 0.00002 -0.00003 3.14195 D1 1.83749 -0.00000 0.00042 -0.00001 0.00041 1.83790 D2 -1.84248 0.00000 -0.00039 -0.00001 -0.00040 -1.84288 D3 2.62419 -0.00001 -0.00053 0.00001 -0.00052 2.62367 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001176 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-2.419422D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.89 -DE/DX = -0.0004 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9641 -DE/DX = -0.0002 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 3.9573 -DE/DX = -0.0002 ! ! A1 A(5,1,6) 104.91 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2424 -DE/DX = 0.0 ! ! A3 A(3,2,6) 123.6232 -DE/DX = 0.0 ! ! A4 A(4,2,6) 123.534 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 163.6554 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0218 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 105.2804 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -105.5664 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 150.3547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01270624 RMS(Int)= 0.00829607 Iteration 2 RMS(Cart)= 0.00005305 RMS(Int)= 0.00829603 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00829603 Iteration 1 RMS(Cart)= 0.00406993 RMS(Int)= 0.00266633 Iteration 2 RMS(Cart)= 0.00130674 RMS(Int)= 0.00294286 Iteration 3 RMS(Cart)= 0.00041995 RMS(Int)= 0.00313331 Iteration 4 RMS(Cart)= 0.00013500 RMS(Int)= 0.00320278 Iteration 5 RMS(Cart)= 0.00004340 RMS(Int)= 0.00322588 Iteration 6 RMS(Cart)= 0.00001396 RMS(Int)= 0.00323339 Iteration 7 RMS(Cart)= 0.00000449 RMS(Int)= 0.00323581 Iteration 8 RMS(Cart)= 0.00000144 RMS(Int)= 0.00323659 Iteration 9 RMS(Cart)= 0.00000046 RMS(Int)= 0.00323684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.166592 -0.273773 -1.208827 2 8 0 0.176144 0.282530 3.667592 3 1 0 0.973544 0.114208 4.180880 4 1 0 -0.321866 0.929950 4.177962 5 1 0 -0.675595 -1.086398 -1.119521 6 1 0 0.012323 0.013220 -0.291210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.920000 0.000000 3 H 5.522624 0.963143 0.000000 4 H 5.521825 0.963143 1.530860 0.000000 5 H 0.963026 5.051324 5.679381 5.679271 0.000000 6 H 0.977955 3.971331 4.575339 4.574448 1.538990 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.2634081 2.2834820 2.2817586 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.9437613062 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= 78 RedAO= T EigKep= 2.88D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000018 -0.000069 -0.001279 Rot= 1.000000 0.000114 -0.000063 0.000008 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920564097 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 0.002731415 0.004379504 0.012560880 2 8 -0.000050239 -0.000081589 -0.000649569 3 1 -0.000014731 0.000016757 0.000012762 4 1 0.000021322 -0.000006055 0.000012707 5 1 -0.000049475 -0.000078485 0.000420342 6 1 -0.002638292 -0.004230132 -0.012357122 ------------------------------------------------------------------- Cartesian Forces: Max 0.012560880 RMS 0.004488177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009428366 RMS 0.002933127 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 0.07880 R2 -0.01482 0.55489 R3 0.11484 -0.00412 0.26269 R4 -0.00185 -0.00268 -0.00046 0.53786 R5 -0.00268 -0.00509 -0.00038 -0.00775 0.53869 R6 -0.04951 0.00091 -0.10029 -0.00035 -0.00032 A1 0.01444 0.02298 0.02124 0.00296 0.00337 A2 -0.00034 -0.00181 -0.00220 0.02604 0.02728 A3 -0.00112 -0.00178 0.00018 -0.00499 -0.00397 A4 -0.00182 -0.00117 -0.00154 -0.00429 -0.00305 A5 -0.01992 0.00032 -0.04083 0.00009 0.00008 A6 0.00005 -0.00009 -0.00008 0.00005 0.00007 D1 -0.00291 0.00100 -0.00544 -0.00053 -0.00054 D2 0.00290 -0.00100 0.00541 0.00054 0.00055 D3 -0.00244 0.00201 -0.00573 0.00206 0.00144 R6 A1 A2 A3 A4 R6 0.06499 A1 -0.00783 0.15635 A2 0.00176 -0.00066 0.07591 A3 -0.00026 -0.00013 -0.02457 0.02899 A4 0.00115 -0.00060 -0.02528 0.02448 0.02342 A5 0.02634 -0.00404 0.00435 -0.00165 -0.00106 A6 -0.00019 -0.00002 -0.00014 -0.00028 0.00078 D1 0.00307 -0.00129 -0.01318 0.00505 0.00525 D2 -0.00308 0.00125 0.01328 -0.00501 -0.00558 D3 0.00328 -0.00133 -0.00178 -0.00874 -0.00670 A5 A6 D1 D2 D3 A5 0.01176 A6 -0.00006 0.00139 D1 0.00026 -0.00013 0.00379 D2 -0.00024 -0.00002 -0.00367 0.00385 D3 0.00134 -0.00019 0.00139 -0.00131 0.00604 ITU= 0 Eigenvalues --- 0.00011 0.00017 0.00058 0.00081 0.00217 Eigenvalues --- 0.10272 0.15143 0.29016 0.53236 0.54576 Eigenvalues --- 0.557661000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.43239986D-04 EMin= 1.12886949D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03094872 RMS(Int)= 0.00080519 Iteration 2 RMS(Cart)= 0.00072769 RMS(Int)= 0.00027788 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00027788 Iteration 1 RMS(Cart)= 0.00013903 RMS(Int)= 0.00008763 Iteration 2 RMS(Cart)= 0.00004410 RMS(Int)= 0.00009665 Iteration 3 RMS(Cart)= 0.00001399 RMS(Int)= 0.00010278 Iteration 4 RMS(Cart)= 0.00000444 RMS(Int)= 0.00010499 Iteration 5 RMS(Cart)= 0.00000141 RMS(Int)= 0.00010571 Iteration 6 RMS(Cart)= 0.00000045 RMS(Int)= 0.00010594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.29745 -0.00461 0.00000 0.00000 0.00000 9.29745 R2 1.81985 0.00013 0.00000 0.00004 0.00004 1.81989 R3 1.84807 -0.00943 0.00000 -0.02575 -0.02490 1.82317 R4 1.82008 -0.00001 0.00000 -0.00001 -0.00001 1.82006 R5 1.82008 -0.00001 0.00000 -0.00001 -0.00001 1.82006 R6 7.50473 0.00397 0.00000 0.04712 0.04800 7.55272 A1 1.83104 -0.00075 0.00000 -0.00042 -0.00042 1.83062 A2 1.83710 0.00006 0.00000 -0.00009 -0.00014 1.83695 A3 2.15742 -0.00001 0.00000 0.00207 0.00199 2.15941 A4 2.15614 0.00008 0.00000 0.00815 0.00810 2.16423 A5 2.86793 0.00155 0.00000 -0.05437 -0.05396 2.81398 A6 3.14194 -0.00000 0.00000 -0.00082 -0.00082 3.14112 D1 1.83851 0.00021 0.00000 -0.01658 -0.01655 1.82196 D2 -1.84348 -0.00021 0.00000 0.01850 0.01846 -1.82502 D3 2.62433 0.00023 0.00000 0.01817 0.01824 2.64258 Item Value Threshold Converged? Maximum Force 0.007295 0.000450 NO RMS Force 0.002642 0.000300 NO Maximum Displacement 0.078422 0.001800 NO RMS Displacement 0.030698 0.001200 NO Predicted change in Energy=-1.723423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.170975 -0.282347 -1.212883 2 8 0 0.176878 0.285992 3.661784 3 1 0 0.969003 0.106618 4.179467 4 1 0 -0.326315 0.922337 4.180913 5 1 0 -0.678143 -1.089844 -1.078022 6 1 0 0.027512 0.036982 -0.324383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.920000 0.000000 3 H 5.525241 0.963137 0.000000 4 H 5.528873 0.963137 1.530767 0.000000 5 H 0.963046 5.008967 5.637890 5.641725 0.000000 6 H 0.964780 3.996729 4.601730 4.605078 1.528286 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.8415898 2.2842561 2.2826759 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.0041175381 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= 78 RedAO= T EigKep= 2.85D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.004138 -0.007771 -0.006509 Rot= 1.000000 0.000873 -0.000342 0.000188 Ang= 0.11 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920740664 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0032 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 0.000210414 0.000334805 0.001270647 2 8 -0.000041774 -0.000072674 -0.000630021 3 1 -0.000004959 0.000006919 0.000012947 4 1 0.000007094 -0.000001109 0.000009760 5 1 -0.000002849 -0.000002778 0.000005333 6 1 -0.000167927 -0.000265164 -0.000668666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270647 RMS 0.000388796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710507 RMS 0.000247197 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= -1.77D-04 DEPred=-1.72D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 6.0377D-01 2.4834D-01 Trust test= 1.02D+00 RLast= 8.28D-02 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07664 R2 -0.01478 0.55489 R3 0.10980 -0.00402 0.25097 R4 -0.00184 -0.00268 -0.00045 0.53786 R5 -0.00269 -0.00509 -0.00040 -0.00775 0.53869 R6 -0.04666 0.00085 -0.09372 -0.00035 -0.00031 A1 0.01441 0.02297 0.02112 0.00296 0.00337 A2 -0.00037 -0.00181 -0.00226 0.02604 0.02728 A3 -0.00094 -0.00179 0.00058 -0.00499 -0.00397 A4 -0.00166 -0.00117 -0.00119 -0.00429 -0.00305 A5 -0.01807 0.00028 -0.03664 0.00009 0.00009 A6 0.00002 -0.00009 -0.00014 0.00005 0.00007 D1 -0.00264 0.00100 -0.00482 -0.00053 -0.00054 D2 0.00263 -0.00099 0.00480 0.00054 0.00055 D3 -0.00231 0.00201 -0.00545 0.00206 0.00144 R6 A1 A2 A3 A4 R6 0.06144 A1 -0.00767 0.15641 A2 0.00177 -0.00067 0.07591 A3 -0.00044 -0.00009 -0.02457 0.02899 A4 0.00098 -0.00058 -0.02528 0.02448 0.02342 A5 0.02421 -0.00384 0.00434 -0.00172 -0.00114 A6 -0.00016 -0.00002 -0.00014 -0.00028 0.00078 D1 0.00276 -0.00126 -0.01319 0.00504 0.00524 D2 -0.00277 0.00122 0.01328 -0.00500 -0.00557 D3 0.00312 -0.00133 -0.00178 -0.00875 -0.00670 A5 A6 D1 D2 D3 A5 0.01064 A6 -0.00005 0.00139 D1 0.00010 -0.00013 0.00377 D2 -0.00008 -0.00003 -0.00365 0.00383 D3 0.00124 -0.00019 0.00137 -0.00130 0.00604 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00018 0.00059 0.00084 0.00217 Eigenvalues --- 0.10270 0.15114 0.27705 0.53237 0.54576 Eigenvalues --- 0.557651000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.03977881D-06 EMin= 1.12757489D-04 Quartic linear search produced a step of 0.05262. Iteration 1 RMS(Cart)= 0.02394379 RMS(Int)= 0.00053588 Iteration 2 RMS(Cart)= 0.00039565 RMS(Int)= 0.00024491 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00024491 Iteration 1 RMS(Cart)= 0.00012047 RMS(Int)= 0.00007877 Iteration 2 RMS(Cart)= 0.00003871 RMS(Int)= 0.00008694 Iteration 3 RMS(Cart)= 0.00001244 RMS(Int)= 0.00009256 Iteration 4 RMS(Cart)= 0.00000400 RMS(Int)= 0.00009461 Iteration 5 RMS(Cart)= 0.00000128 RMS(Int)= 0.00009529 Iteration 6 RMS(Cart)= 0.00000041 RMS(Int)= 0.00009551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.29745 -0.00064 0.00000 0.00000 0.00000 9.29745 R2 1.81989 0.00000 0.00000 -0.00005 -0.00005 1.81984 R3 1.82317 -0.00071 -0.00131 -0.00134 -0.00188 1.82129 R4 1.82006 0.00000 -0.00000 0.00001 0.00001 1.82007 R5 1.82006 0.00000 -0.00000 0.00001 0.00001 1.82007 R6 7.55272 0.00003 0.00253 -0.02223 -0.01891 7.53381 A1 1.83062 -0.00001 -0.00002 0.00060 0.00057 1.83119 A2 1.83695 -0.00001 -0.00001 -0.00024 -0.00025 1.83670 A3 2.15941 0.00001 0.00010 0.00040 0.00050 2.15991 A4 2.16423 0.00001 0.00043 -0.00294 -0.00252 2.16171 A5 2.81398 0.00004 -0.00284 0.04926 0.04674 2.86072 A6 3.14112 -0.00000 -0.00004 -0.00093 -0.00097 3.14015 D1 1.82196 0.00001 -0.00087 0.00874 0.00788 1.82984 D2 -1.82502 -0.00001 0.00097 -0.01019 -0.00924 -1.83426 D3 2.64258 0.00001 0.00096 -0.00491 -0.00392 2.63865 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.064012 0.001800 NO RMS Displacement 0.024107 0.001200 NO Predicted change in Energy=-1.750843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.166251 -0.274608 -1.208292 2 8 0 0.177667 0.286245 3.667522 3 1 0 0.972148 0.111868 4.183304 4 1 0 -0.322823 0.927876 4.182749 5 1 0 -0.675459 -1.086287 -1.111896 6 1 0 0.012677 0.014643 -0.306513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.920000 0.000000 3 H 5.524004 0.963140 0.000000 4 H 5.525740 0.963140 1.530627 0.000000 5 H 0.963020 5.045246 5.673565 5.675780 0.000000 6 H 0.963788 3.986721 4.592221 4.593477 1.527816 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.6031388 2.2829982 2.2812499 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.0054258036 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= 78 RedAO= T EigKep= 2.84D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.005074 0.008052 0.006831 Rot= 1.000000 -0.000551 0.000285 -0.000049 Ang= -0.07 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920741582 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0032 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 -0.000015938 -0.000023515 0.000359815 2 8 -0.000044883 -0.000073539 -0.000598654 3 1 0.000007811 -0.000004246 -0.000005444 4 1 -0.000007486 0.000005063 -0.000006695 5 1 0.000000259 0.000000155 -0.000005037 6 1 0.000060238 0.000096083 0.000256014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598654 RMS 0.000178691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332981 RMS 0.000117791 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= -9.18D-07 DEPred=-1.75D-06 R= 5.24D-01 TightC=F SS= 1.41D+00 RLast= 5.21D-02 DXNew= 6.0377D-01 1.5638D-01 Trust test= 5.24D-01 RLast= 5.21D-02 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08684 R2 -0.01504 0.55490 R3 0.13280 -0.00461 0.30276 R4 -0.00151 -0.00269 0.00032 0.53787 R5 -0.00241 -0.00510 0.00026 -0.00774 0.53869 R6 -0.05873 0.00114 -0.12109 -0.00068 -0.00059 A1 0.01589 0.02294 0.02456 0.00298 0.00339 A2 0.00031 -0.00182 -0.00073 0.02606 0.02730 A3 -0.00168 -0.00177 -0.00110 -0.00500 -0.00398 A4 -0.00280 -0.00115 -0.00379 -0.00431 -0.00307 A5 -0.02424 0.00043 -0.05057 -0.00009 -0.00006 A6 0.00006 -0.00009 -0.00005 0.00005 0.00007 D1 -0.00364 0.00102 -0.00710 -0.00056 -0.00056 D2 0.00367 -0.00101 0.00717 0.00057 0.00057 D3 -0.00306 0.00203 -0.00711 0.00203 0.00141 R6 A1 A2 A3 A4 R6 0.07526 A1 -0.00923 0.15652 A2 0.00099 -0.00057 0.07595 A3 0.00035 -0.00017 -0.02462 0.02902 A4 0.00220 -0.00069 -0.02534 0.02453 0.02350 A5 0.03135 -0.00469 0.00396 -0.00132 -0.00050 A6 -0.00022 -0.00001 -0.00013 -0.00028 0.00077 D1 0.00388 -0.00138 -0.01325 0.00510 0.00533 D2 -0.00392 0.00134 0.01335 -0.00506 -0.00566 D3 0.00405 -0.00146 -0.00182 -0.00869 -0.00661 A5 A6 D1 D2 D3 A5 0.01428 A6 -0.00008 0.00139 D1 0.00068 -0.00013 0.00386 D2 -0.00068 -0.00002 -0.00374 0.00392 D3 0.00170 -0.00019 0.00145 -0.00138 0.00608 ITU= 1 1 0 Eigenvalues --- 0.00011 0.00018 0.00059 0.00093 0.00217 Eigenvalues --- 0.10288 0.15168 0.34112 0.53237 0.54576 Eigenvalues --- 0.557681000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.16744809D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80612 0.19388 Iteration 1 RMS(Cart)= 0.00571145 RMS(Int)= 0.00004024 Iteration 2 RMS(Cart)= 0.00002068 RMS(Int)= 0.00003190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003190 Iteration 1 RMS(Cart)= 0.00001550 RMS(Int)= 0.00001005 Iteration 2 RMS(Cart)= 0.00000497 RMS(Int)= 0.00001109 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00001180 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.29745 -0.00033 -0.00000 0.00000 0.00000 9.29745 R2 1.81984 -0.00000 0.00001 0.00000 0.00001 1.81986 R3 1.82129 0.00000 0.00036 0.00011 0.00038 1.82167 R4 1.82007 0.00000 -0.00000 0.00000 0.00000 1.82007 R5 1.82007 0.00000 -0.00000 0.00000 0.00000 1.82007 R6 7.53381 -0.00028 0.00367 0.00073 0.00430 7.53811 A1 1.83119 0.00001 -0.00011 -0.00001 -0.00012 1.83107 A2 1.83670 0.00001 0.00005 0.00015 0.00019 1.83690 A3 2.15991 -0.00000 -0.00010 -0.00036 -0.00047 2.15944 A4 2.16171 -0.00001 0.00049 -0.00368 -0.00320 2.15851 A5 2.86072 -0.00013 -0.00906 -0.00206 -0.01117 2.84955 A6 3.14015 0.00000 0.00019 0.00167 0.00185 3.14201 D1 1.82984 -0.00001 -0.00153 0.00451 0.00298 1.83283 D2 -1.83426 0.00001 0.00179 -0.00382 -0.00203 -1.83629 D3 2.63865 -0.00001 0.00076 -0.00707 -0.00630 2.63235 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.015168 0.001800 NO RMS Displacement 0.005724 0.001200 NO Predicted change in Energy=-1.395776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.167719 -0.275835 -1.208935 2 8 0 0.176940 0.283825 3.666965 3 1 0 0.971959 0.111848 4.182726 4 1 0 -0.323578 0.927165 4.180029 5 1 0 -0.676284 -1.086849 -1.103870 6 1 0 0.016640 0.019584 -0.310039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.920000 0.000000 3 H 5.524415 0.963141 0.000000 4 H 5.523805 0.963141 1.530740 0.000000 5 H 0.963027 5.036626 5.665833 5.665707 0.000000 6 H 0.963988 3.988995 4.594136 4.593491 1.527909 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.8971864 2.2834462 2.2817630 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.0057119228 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= 78 RedAO= T EigKep= 2.84D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001827 -0.001995 -0.000794 Rot= 1.000000 -0.000083 -0.000075 -0.000121 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920741753 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0032 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 0.000028034 0.000045356 0.000546802 2 8 -0.000045677 -0.000074972 -0.000620492 3 1 -0.000003928 0.000005652 0.000005106 4 1 0.000006517 -0.000000790 0.000005016 5 1 0.000000490 0.000000753 -0.000002306 6 1 0.000014564 0.000024001 0.000065873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620492 RMS 0.000197178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396341 RMS 0.000124946 Search for a local minimum. Step number 4 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 4 DE= -1.71D-07 DEPred=-1.40D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.45D-02 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08573 R2 -0.01491 0.55490 R3 0.12999 -0.00434 0.29560 R4 -0.00134 -0.00266 0.00072 0.53796 R5 -0.00225 -0.00507 0.00062 -0.00767 0.53876 R6 -0.05493 0.00097 -0.11234 -0.00072 -0.00065 A1 0.01535 0.02296 0.02340 0.00293 0.00335 A2 0.00196 -0.00174 0.00296 0.02645 0.02762 A3 -0.00333 -0.00181 -0.00483 -0.00525 -0.00419 A4 -0.00390 -0.00121 -0.00628 -0.00457 -0.00329 A5 -0.02156 0.00032 -0.04437 -0.00016 -0.00013 A6 0.00008 -0.00009 -0.00002 0.00006 0.00008 D1 -0.00359 0.00100 -0.00697 -0.00061 -0.00060 D2 0.00360 -0.00099 0.00701 0.00062 0.00062 D3 -0.00235 0.00201 -0.00545 0.00203 0.00140 R6 A1 A2 A3 A4 R6 0.06840 A1 -0.00816 0.15630 A2 -0.00048 -0.00051 0.07738 A3 0.00212 -0.00032 -0.02542 0.02934 A4 0.00318 -0.00070 -0.02630 0.02504 0.02412 A5 0.02722 -0.00411 0.00308 -0.00026 0.00013 A6 -0.00023 -0.00001 -0.00009 -0.00031 0.00074 D1 0.00367 -0.00132 -0.01349 0.00527 0.00549 D2 -0.00368 0.00127 0.01362 -0.00525 -0.00584 D3 0.00301 -0.00133 -0.00200 -0.00843 -0.00647 A5 A6 D1 D2 D3 A5 0.01186 A6 -0.00007 0.00139 D1 0.00058 -0.00014 0.00387 D2 -0.00057 -0.00001 -0.00376 0.00394 D3 0.00107 -0.00018 0.00142 -0.00135 0.00591 ITU= 0 1 1 0 Eigenvalues --- 0.00011 0.00020 0.00058 0.00079 0.00216 Eigenvalues --- 0.10495 0.15160 0.32337 0.53267 0.54577 Eigenvalues --- 0.557681000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.12725331D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92237 0.04896 0.02868 Iteration 1 RMS(Cart)= 0.00037973 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.29745 -0.00040 -0.00000 0.00000 0.00000 9.29745 R2 1.81986 -0.00000 0.00000 -0.00000 -0.00000 1.81986 R3 1.82167 -0.00014 0.00002 0.00010 0.00011 1.82179 R4 1.82007 -0.00000 -0.00000 0.00000 0.00000 1.82007 R5 1.82007 -0.00000 -0.00000 0.00000 0.00000 1.82008 R6 7.53811 -0.00022 0.00021 -0.00010 0.00010 7.53821 A1 1.83107 0.00000 -0.00001 0.00000 -0.00000 1.83107 A2 1.83690 -0.00001 -0.00001 -0.00009 -0.00010 1.83680 A3 2.15944 0.00001 0.00002 0.00041 0.00044 2.15987 A4 2.15851 0.00000 0.00032 -0.00036 -0.00004 2.15847 A5 2.84955 -0.00009 -0.00047 -0.00001 -0.00049 2.84906 A6 3.14201 -0.00000 -0.00012 -0.00003 -0.00014 3.14186 D1 1.83283 -0.00000 -0.00046 -0.00054 -0.00099 1.83183 D2 -1.83629 0.00000 0.00042 -0.00065 -0.00023 -1.83652 D3 2.63235 -0.00001 0.00060 0.00007 0.00067 2.63302 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000735 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-5.409806D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.92 -DE/DX = -0.0004 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 3.989 -DE/DX = -0.0002 ! ! A1 A(5,1,6) 104.9126 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2465 -DE/DX = 0.0 ! ! A3 A(3,2,6) 123.7267 -DE/DX = 0.0 ! ! A4 A(4,2,6) 123.6736 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 163.2672 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0238 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 105.0132 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -105.2115 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 150.8225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01278278 RMS(Int)= 0.00828687 Iteration 2 RMS(Cart)= 0.00005437 RMS(Int)= 0.00828684 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00828684 Iteration 1 RMS(Cart)= 0.00408507 RMS(Int)= 0.00265751 Iteration 2 RMS(Cart)= 0.00130873 RMS(Int)= 0.00293283 Iteration 3 RMS(Cart)= 0.00041968 RMS(Int)= 0.00312201 Iteration 4 RMS(Cart)= 0.00013463 RMS(Int)= 0.00319085 Iteration 5 RMS(Cart)= 0.00004319 RMS(Int)= 0.00321370 Iteration 6 RMS(Cart)= 0.00001386 RMS(Int)= 0.00322110 Iteration 7 RMS(Cart)= 0.00000445 RMS(Int)= 0.00322348 Iteration 8 RMS(Cart)= 0.00000143 RMS(Int)= 0.00322425 Iteration 9 RMS(Cart)= 0.00000046 RMS(Int)= 0.00322450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.169227 -0.278119 -1.224827 2 8 0 0.178868 0.286932 3.680481 3 1 0 0.974083 0.115121 4.195997 4 1 0 -0.321334 0.930813 4.193178 5 1 0 -0.677946 -1.090054 -1.127921 6 1 0 0.013514 0.015045 -0.310033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.950000 0.000000 3 H 5.554019 0.963142 0.000000 4 H 5.553326 0.963143 1.530839 0.000000 5 H 0.963029 5.074539 5.703135 5.703085 0.000000 6 H 0.977848 4.003182 4.608364 4.607566 1.538929 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.2313956 2.2563029 2.2546240 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.8790917082 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= 78 RedAO= T EigKep= 2.90D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000190 -0.000132 -0.001570 Rot= 1.000000 0.000135 -0.000093 -0.000010 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920531664 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 0.002766528 0.004436196 0.012438982 2 8 -0.000049029 -0.000079594 -0.000628075 3 1 -0.000014667 0.000016482 0.000012355 4 1 0.000021076 -0.000006079 0.000012251 5 1 -0.000047347 -0.000075034 0.000418820 6 1 -0.002676561 -0.004291971 -0.012254333 ------------------------------------------------------------------- Cartesian Forces: Max 0.012438982 RMS 0.004462207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009394798 RMS 0.002919298 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 0.08573 R2 -0.01491 0.55490 R3 0.12999 -0.00434 0.29560 R4 -0.00134 -0.00266 0.00072 0.53796 R5 -0.00225 -0.00507 0.00062 -0.00767 0.53876 R6 -0.05493 0.00097 -0.11234 -0.00072 -0.00065 A1 0.01535 0.02296 0.02340 0.00293 0.00335 A2 0.00196 -0.00174 0.00296 0.02645 0.02762 A3 -0.00333 -0.00181 -0.00483 -0.00525 -0.00419 A4 -0.00390 -0.00121 -0.00628 -0.00457 -0.00329 A5 -0.02156 0.00032 -0.04437 -0.00016 -0.00013 A6 0.00008 -0.00009 -0.00002 0.00006 0.00008 D1 -0.00359 0.00100 -0.00697 -0.00061 -0.00060 D2 0.00360 -0.00099 0.00701 0.00062 0.00062 D3 -0.00235 0.00201 -0.00545 0.00203 0.00140 R6 A1 A2 A3 A4 R6 0.06840 A1 -0.00816 0.15630 A2 -0.00048 -0.00051 0.07738 A3 0.00212 -0.00032 -0.02542 0.02934 A4 0.00318 -0.00070 -0.02630 0.02504 0.02412 A5 0.02722 -0.00411 0.00308 -0.00026 0.00013 A6 -0.00023 -0.00001 -0.00009 -0.00031 0.00074 D1 0.00367 -0.00132 -0.01349 0.00527 0.00549 D2 -0.00368 0.00127 0.01362 -0.00525 -0.00584 D3 0.00301 -0.00133 -0.00200 -0.00843 -0.00647 A5 A6 D1 D2 D3 A5 0.01186 A6 -0.00007 0.00139 D1 0.00058 -0.00014 0.00387 D2 -0.00057 -0.00001 -0.00376 0.00394 D3 0.00107 -0.00018 0.00142 -0.00135 0.00591 ITU= 0 Eigenvalues --- 0.00011 0.00020 0.00058 0.00080 0.00216 Eigenvalues --- 0.10495 0.15160 0.32285 0.53267 0.54577 Eigenvalues --- 0.557681000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.03303258D-04 EMin= 1.13317713D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01241202 RMS(Int)= 0.00016595 Iteration 2 RMS(Cart)= 0.00009244 RMS(Int)= 0.00007524 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007524 Iteration 1 RMS(Cart)= 0.00003362 RMS(Int)= 0.00002236 Iteration 2 RMS(Cart)= 0.00001086 RMS(Int)= 0.00002468 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00002629 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00002688 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00002708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.35414 -0.00456 0.00000 0.00000 0.00000 9.35414 R2 1.81986 0.00013 0.00000 0.00001 0.00001 1.81987 R3 1.84787 -0.00939 0.00000 -0.02289 -0.02268 1.82519 R4 1.82007 -0.00001 0.00000 -0.00007 -0.00007 1.82001 R5 1.82008 -0.00001 0.00000 -0.00008 -0.00008 1.82000 R6 7.56492 0.00394 0.00000 0.01276 0.01298 7.57790 A1 1.83107 -0.00074 0.00000 -0.00001 -0.00001 1.83107 A2 1.83706 0.00006 0.00000 0.00206 0.00202 1.83908 A3 2.15981 -0.00001 0.00000 -0.00835 -0.00836 2.15145 A4 2.15866 0.00008 0.00000 0.00044 0.00041 2.15907 A5 2.86009 0.00159 0.00000 0.02305 0.02315 2.88324 A6 3.14186 -0.00000 0.00000 -0.00010 -0.00010 3.14176 D1 1.83245 0.00021 0.00000 0.01259 0.01254 1.84499 D2 -1.83713 -0.00021 0.00000 -0.00685 -0.00679 -1.84392 D3 2.63370 0.00023 0.00000 -0.01318 -0.01323 2.62047 Item Value Threshold Converged? Maximum Force 0.007295 0.000450 NO RMS Force 0.002635 0.000300 NO Maximum Displacement 0.027190 0.001800 NO RMS Displacement 0.012432 0.001200 NO Predicted change in Energy=-1.518342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.165064 -0.273752 -1.219920 2 8 0 0.176229 0.285800 3.686496 3 1 0 0.977298 0.118783 4.194400 4 1 0 -0.319627 0.934170 4.197675 5 1 0 -0.676680 -1.085919 -1.142003 6 1 0 0.005803 0.000656 -0.309773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.950000 0.000000 3 H 5.547427 0.963106 0.000000 4 H 5.552774 0.963100 1.531953 0.000000 5 H 0.963036 5.091509 5.715255 5.720175 0.000000 6 H 0.965849 4.010052 4.609266 4.614590 1.529390 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.6555131 2.2556495 2.2538969 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.9308207431 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= 78 RedAO= T EigKep= 2.85D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.003594 0.003997 0.007216 Rot= 1.000000 -0.000369 0.000515 0.000267 Ang= -0.08 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920703176 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0032 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 0.000369598 0.000587870 0.002251212 2 8 -0.000111142 -0.000192849 -0.000836440 3 1 -0.000086574 0.000134969 0.000121363 4 1 0.000154919 -0.000015441 0.000118946 5 1 -0.000004784 -0.000005663 0.000029647 6 1 -0.000322017 -0.000508886 -0.001684728 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251212 RMS 0.000729538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001419456 RMS 0.000462826 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= -1.72D-04 DEPred=-1.52D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 6.0377D-01 1.2264D-01 Trust test= 1.13D+00 RLast= 4.09D-02 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07665 R2 -0.01476 0.55490 R3 0.11083 -0.00403 0.25527 R4 -0.00178 -0.00264 -0.00026 0.53796 R5 -0.00263 -0.00506 -0.00023 -0.00766 0.53876 R6 -0.04689 0.00085 -0.09547 -0.00029 -0.00027 A1 0.01448 0.02296 0.02165 0.00285 0.00328 A2 -0.00035 -0.00166 -0.00222 0.02648 0.02765 A3 -0.00085 -0.00189 0.00067 -0.00526 -0.00420 A4 -0.00168 -0.00128 -0.00136 -0.00456 -0.00328 A5 -0.01920 0.00030 -0.03953 0.00002 0.00003 A6 0.00003 -0.00009 -0.00013 0.00006 0.00008 D1 -0.00277 0.00098 -0.00519 -0.00059 -0.00059 D2 0.00277 -0.00097 0.00521 0.00060 0.00060 D3 -0.00256 0.00203 -0.00595 0.00205 0.00143 R6 A1 A2 A3 A4 R6 0.06137 A1 -0.00747 0.15629 A2 0.00185 -0.00098 0.07765 A3 -0.00034 0.00015 -0.02558 0.02939 A4 0.00099 -0.00030 -0.02638 0.02503 0.02407 A5 0.02526 -0.00400 0.00408 -0.00128 -0.00076 A6 -0.00018 -0.00002 -0.00008 -0.00032 0.00074 D1 0.00290 -0.00121 -0.01341 0.00516 0.00538 D2 -0.00290 0.00115 0.01353 -0.00514 -0.00573 D3 0.00326 -0.00141 -0.00183 -0.00857 -0.00658 A5 A6 D1 D2 D3 A5 0.01143 A6 -0.00005 0.00139 D1 0.00030 -0.00014 0.00382 D2 -0.00029 -0.00001 -0.00370 0.00388 D3 0.00122 -0.00018 0.00141 -0.00134 0.00596 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00020 0.00058 0.00083 0.00217 Eigenvalues --- 0.10547 0.15105 0.27883 0.53267 0.54576 Eigenvalues --- 0.557651000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01162476D-05 EMin= 1.13477506D-04 Quartic linear search produced a step of 0.14398. Iteration 1 RMS(Cart)= 0.05976011 RMS(Int)= 0.00326302 Iteration 2 RMS(Cart)= 0.00255036 RMS(Int)= 0.00132824 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00132823 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132823 Iteration 1 RMS(Cart)= 0.00062548 RMS(Int)= 0.00038229 Iteration 2 RMS(Cart)= 0.00019609 RMS(Int)= 0.00042143 Iteration 3 RMS(Cart)= 0.00006148 RMS(Int)= 0.00044769 Iteration 4 RMS(Cart)= 0.00001928 RMS(Int)= 0.00045700 Iteration 5 RMS(Cart)= 0.00000605 RMS(Int)= 0.00046002 Iteration 6 RMS(Cart)= 0.00000190 RMS(Int)= 0.00046098 Iteration 7 RMS(Cart)= 0.00000059 RMS(Int)= 0.00046128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.35414 -0.00098 0.00000 0.00000 -0.00000 9.35414 R2 1.81987 0.00001 0.00000 0.00002 0.00002 1.81989 R3 1.82519 -0.00142 -0.00326 -0.00184 -0.00145 1.82374 R4 1.82001 -0.00003 -0.00001 0.00007 0.00006 1.82006 R5 1.82000 -0.00003 -0.00001 0.00009 0.00007 1.82007 R6 7.57790 0.00038 0.00187 0.04421 0.04993 7.62782 A1 1.83107 -0.00005 -0.00000 -0.00038 -0.00038 1.83069 A2 1.83908 -0.00023 0.00029 -0.00265 -0.00338 1.83570 A3 2.15145 0.00011 -0.00120 0.02936 0.02734 2.17878 A4 2.15907 0.00011 0.00006 0.01152 0.01064 2.16971 A5 2.88324 0.00009 0.00333 -0.11212 -0.10657 2.77667 A6 3.14176 -0.00000 -0.00001 0.00199 0.00197 3.14373 D1 1.84499 0.00007 0.00181 -0.07164 -0.07048 1.77451 D2 -1.84392 -0.00007 -0.00098 0.03890 0.03857 -1.80535 D3 2.62047 0.00001 -0.00191 0.07640 0.07412 2.69459 Item Value Threshold Converged? Maximum Force 0.000962 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.146259 0.001800 NO RMS Displacement 0.059190 0.001200 NO Predicted change in Energy=-4.320519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.180915 -0.291039 -1.233401 2 8 0 0.186979 0.298137 3.667621 3 1 0 0.962862 0.097658 4.201892 4 1 0 -0.328144 0.918786 4.194006 5 1 0 -0.677302 -1.098854 -1.064605 6 1 0 0.034479 0.055050 -0.358636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.950000 0.000000 3 H 5.567919 0.963136 0.000000 4 H 5.562563 0.963139 1.530036 0.000000 5 H 0.963046 5.009245 5.644269 5.643206 0.000000 6 H 0.965083 4.036471 4.654259 4.648020 1.528568 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.9256647 2.2571885 2.2556220 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.9376341502 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= 78 RedAO= T EigKep= 2.88D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.013239 -0.013456 -0.021308 Rot= 0.999996 0.002017 -0.001960 -0.000673 Ang= 0.33 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920704340 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0032 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 0.000319850 0.000510767 0.001508824 2 8 -0.000020895 -0.000029727 -0.000482909 3 1 0.000061041 -0.000061559 -0.000050773 4 1 -0.000081219 0.000026204 -0.000050761 5 1 -0.000003596 -0.000003117 0.000035003 6 1 -0.000275180 -0.000442569 -0.000959384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508824 RMS 0.000476531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960312 RMS 0.000316641 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= -1.16D-06 DEPred=-4.32D-06 R= 2.69D-01 Trust test= 2.69D-01 RLast= 1.63D-01 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06392 R2 -0.01460 0.55490 R3 0.08289 -0.00368 0.19429 R4 -0.00242 -0.00263 -0.00181 0.53800 R5 -0.00334 -0.00505 -0.00191 -0.00764 0.53877 R6 -0.03205 0.00066 -0.06315 0.00056 0.00064 A1 0.01349 0.02297 0.01953 0.00277 0.00319 A2 -0.00238 -0.00161 -0.00760 0.02681 0.02790 A3 -0.00179 -0.00189 -0.00074 -0.00560 -0.00449 A4 -0.00224 -0.00128 -0.00201 -0.00485 -0.00353 A5 -0.01319 0.00023 -0.02686 0.00056 0.00055 A6 -0.00012 -0.00009 -0.00045 0.00005 0.00007 D1 -0.00168 0.00096 -0.00271 -0.00058 -0.00057 D2 0.00168 -0.00095 0.00271 0.00060 0.00059 D3 -0.00073 0.00200 -0.00215 0.00222 0.00159 R6 A1 A2 A3 A4 R6 0.04432 A1 -0.00632 0.15624 A2 0.00487 -0.00130 0.07996 A3 0.00022 0.00015 -0.02753 0.03063 A4 0.00118 -0.00028 -0.02806 0.02614 0.02506 A5 0.01869 -0.00359 0.00650 -0.00190 -0.00143 A6 -0.00001 -0.00003 -0.00012 -0.00031 0.00074 D1 0.00157 -0.00110 -0.01354 0.00545 0.00561 D2 -0.00155 0.00104 0.01368 -0.00544 -0.00597 D3 0.00131 -0.00128 -0.00103 -0.00884 -0.00685 A5 A6 D1 D2 D3 A5 0.00945 A6 0.00001 0.00139 D1 -0.00037 -0.00012 0.00376 D2 0.00039 -0.00003 -0.00365 0.00383 D3 0.00068 -0.00017 0.00120 -0.00112 0.00582 ITU= 0 1 0 Eigenvalues --- 0.00011 0.00026 0.00060 0.00119 0.00216 Eigenvalues --- 0.10961 0.14773 0.21033 0.53294 0.54577 Eigenvalues --- 0.557641000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.20692835D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.31483 0.68517 Iteration 1 RMS(Cart)= 0.04009792 RMS(Int)= 0.00140686 Iteration 2 RMS(Cart)= 0.00118161 RMS(Int)= 0.00026748 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00026748 Iteration 1 RMS(Cart)= 0.00012224 RMS(Int)= 0.00007918 Iteration 2 RMS(Cart)= 0.00003916 RMS(Int)= 0.00008738 Iteration 3 RMS(Cart)= 0.00001255 RMS(Int)= 0.00009300 Iteration 4 RMS(Cart)= 0.00000402 RMS(Int)= 0.00009505 Iteration 5 RMS(Cart)= 0.00000129 RMS(Int)= 0.00009572 Iteration 6 RMS(Cart)= 0.00000041 RMS(Int)= 0.00009594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.35414 -0.00072 0.00000 0.00000 0.00000 9.35414 R2 1.81989 0.00001 -0.00001 -0.00003 -0.00005 1.81985 R3 1.82374 -0.00096 0.00099 -0.00445 -0.00422 1.81952 R4 1.82006 0.00003 -0.00004 0.00004 -0.00000 1.82006 R5 1.82007 0.00003 -0.00005 0.00004 -0.00001 1.82006 R6 7.62782 0.00013 -0.03421 0.00433 -0.03068 7.59715 A1 1.83069 -0.00006 0.00026 0.00037 0.00063 1.83132 A2 1.83570 0.00012 0.00231 -0.00127 0.00122 1.83692 A3 2.17878 -0.00006 -0.01873 0.00280 -0.01582 2.16296 A4 2.16971 -0.00005 -0.00729 -0.00254 -0.00967 2.16004 A5 2.77667 0.00012 0.07302 -0.00013 0.07251 2.84918 A6 3.14373 -0.00000 -0.00135 -0.00157 -0.00292 3.14081 D1 1.77451 0.00001 0.04829 0.00311 0.05155 1.82606 D2 -1.80535 -0.00000 -0.02643 -0.00001 -0.02660 -1.83195 D3 2.69459 0.00002 -0.05079 -0.00127 -0.05194 2.64265 Item Value Threshold Converged? Maximum Force 0.000644 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.100001 0.001800 NO RMS Displacement 0.040292 0.001200 NO Predicted change in Energy=-4.202950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.169690 -0.278895 -1.224067 2 8 0 0.180186 0.288481 3.680847 3 1 0 0.972772 0.113129 4.199198 4 1 0 -0.322313 0.929168 4.195282 5 1 0 -0.677605 -1.090118 -1.117524 6 1 0 0.014609 0.017973 -0.326860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.950000 0.000000 3 H 5.556141 0.963135 0.000000 4 H 5.554462 0.963134 1.530745 0.000000 5 H 0.963022 5.065639 5.695531 5.694703 0.000000 6 H 0.962848 4.020237 4.627346 4.625317 1.527146 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.1886446 2.2560255 2.2543532 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.9451956027 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= 78 RedAO= T EigKep= 2.85D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.009555 0.009086 0.014923 Rot= 0.999998 -0.001489 0.001325 0.000412 Ang= -0.23 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920706037 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0032 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 -0.000205703 -0.000326688 -0.000487806 2 8 -0.000050074 -0.000080218 -0.000607836 3 1 -0.000002038 0.000008557 0.000007744 4 1 0.000008505 0.000002344 0.000009540 5 1 0.000004410 0.000005843 -0.000023709 6 1 0.000244900 0.000390162 0.001102067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102067 RMS 0.000349052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000646817 RMS 0.000230537 Search for a local minimum. Step number 4 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 4 DE= -1.70D-06 DEPred=-4.20D-06 R= 4.04D-01 Trust test= 4.04D-01 RLast= 1.12D-01 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.09734 R2 -0.01545 0.55492 R3 0.15647 -0.00555 0.35610 R4 -0.00240 -0.00264 -0.00170 0.53795 R5 -0.00315 -0.00507 -0.00143 -0.00769 0.53872 R6 -0.07035 0.00166 -0.14782 0.00062 0.00053 A1 0.01721 0.02290 0.02762 0.00284 0.00330 A2 -0.00400 -0.00163 -0.01100 0.02656 0.02766 A3 0.00215 -0.00198 0.00811 -0.00555 -0.00444 A4 0.00048 -0.00134 0.00410 -0.00480 -0.00349 A5 -0.02921 0.00065 -0.06215 0.00052 0.00044 A6 0.00006 -0.00009 -0.00007 0.00005 0.00007 D1 -0.00357 0.00102 -0.00688 -0.00055 -0.00054 D2 0.00351 -0.00101 0.00676 0.00056 0.00056 D3 -0.00466 0.00211 -0.01091 0.00225 0.00161 R6 A1 A2 A3 A4 R6 0.08721 A1 -0.01086 0.15649 A2 0.00675 -0.00118 0.07870 A3 -0.00361 0.00068 -0.02720 0.03041 A4 -0.00135 0.00010 -0.02774 0.02588 0.02479 A5 0.03677 -0.00543 0.00703 -0.00348 -0.00247 A6 -0.00019 0.00000 -0.00016 -0.00029 0.00076 D1 0.00372 -0.00136 -0.01325 0.00516 0.00540 D2 -0.00364 0.00130 0.01339 -0.00515 -0.00576 D3 0.00544 -0.00183 -0.00083 -0.00905 -0.00695 A5 A6 D1 D2 D3 A5 0.01696 A6 -0.00007 0.00139 D1 0.00056 -0.00013 0.00384 D2 -0.00051 -0.00002 -0.00372 0.00389 D3 0.00245 -0.00018 0.00141 -0.00133 0.00614 ITU= 0 0 1 0 Eigenvalues --- 0.00011 0.00022 0.00059 0.00105 0.00216 Eigenvalues --- 0.10784 0.15178 0.40748 0.53286 0.54577 Eigenvalues --- 0.557701000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.01980672D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12010 -0.04873 -0.07137 Iteration 1 RMS(Cart)= 0.00251442 RMS(Int)= 0.00004187 Iteration 2 RMS(Cart)= 0.00000506 RMS(Int)= 0.00004151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004151 Iteration 1 RMS(Cart)= 0.00001850 RMS(Int)= 0.00001194 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00001318 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00001402 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.35414 -0.00003 0.00000 0.00000 -0.00000 9.35414 R2 1.81985 -0.00001 -0.00000 0.00002 0.00001 1.81986 R3 1.81952 0.00065 -0.00061 0.00210 0.00161 1.82112 R4 1.82006 0.00000 0.00000 -0.00000 0.00000 1.82006 R5 1.82006 0.00000 0.00000 -0.00000 0.00000 1.82006 R6 7.59715 -0.00056 -0.00012 0.00028 0.00028 7.59742 A1 1.83132 0.00004 0.00005 -0.00022 -0.00017 1.83115 A2 1.83692 -0.00002 -0.00009 0.00031 0.00018 1.83710 A3 2.16296 0.00001 0.00005 -0.00253 -0.00251 2.16045 A4 2.16004 -0.00000 -0.00040 0.00037 -0.00007 2.15997 A5 2.84918 -0.00024 0.00110 -0.00544 -0.00428 2.84489 A6 3.14081 0.00000 -0.00021 0.00071 0.00050 3.14131 D1 1.82606 -0.00002 0.00116 0.00359 0.00473 1.83079 D2 -1.83195 0.00002 -0.00044 0.00083 0.00041 -1.83154 D3 2.64265 -0.00003 -0.00095 -0.00423 -0.00519 2.63746 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.005742 0.001800 NO RMS Displacement 0.002498 0.001200 NO Predicted change in Energy=-1.006783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.169647 -0.279742 -1.224307 2 8 0 0.179096 0.287328 3.680722 3 1 0 0.973186 0.113765 4.197373 4 1 0 -0.322776 0.928612 4.195026 5 1 0 -0.678722 -1.089808 -1.114486 6 1 0 0.016822 0.019583 -0.327453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.950000 0.000000 3 H 5.554775 0.963136 0.000000 4 H 5.554524 0.963135 1.530849 0.000000 5 H 0.963029 5.062250 5.691505 5.691364 0.000000 6 H 0.963697 4.020384 4.625749 4.625416 1.527727 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.8308114 2.2562613 2.2546213 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.9419821929 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= 78 RedAO= T EigKep= 2.85D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000255 -0.001279 -0.000242 Rot= 1.000000 -0.000008 0.000087 0.000082 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920707285 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0032 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 -0.000029404 -0.000044881 0.000290657 2 8 -0.000051304 -0.000084251 -0.000626138 3 1 -0.000012733 0.000018443 0.000017218 4 1 0.000021747 -0.000002624 0.000017797 5 1 0.000001505 0.000001667 -0.000008511 6 1 0.000070188 0.000111646 0.000308976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626138 RMS 0.000183132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301715 RMS 0.000115180 Search for a local minimum. Step number 5 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 4 5 DE= -1.25D-06 DEPred=-1.01D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 8.78D-03 DXNew= 6.0377D-01 2.6327D-02 Trust test= 1.24D+00 RLast= 8.78D-03 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08087 R2 -0.01491 0.55490 R3 0.11973 -0.00436 0.27400 R4 -0.00152 -0.00267 0.00025 0.53797 R5 -0.00243 -0.00509 0.00019 -0.00767 0.53874 R6 -0.05093 0.00101 -0.10470 -0.00026 -0.00017 A1 0.01462 0.02298 0.02188 0.00293 0.00336 A2 0.00115 -0.00181 0.00038 0.02652 0.02765 A3 -0.00198 -0.00183 -0.00093 -0.00554 -0.00446 A4 -0.00289 -0.00122 -0.00326 -0.00481 -0.00352 A5 -0.02047 0.00036 -0.04265 0.00012 0.00012 A6 -0.00004 -0.00009 -0.00028 0.00005 0.00007 D1 -0.00327 0.00101 -0.00619 -0.00058 -0.00058 D2 0.00328 -0.00100 0.00622 0.00060 0.00059 D3 -0.00254 0.00204 -0.00623 0.00218 0.00156 R6 A1 A2 A3 A4 R6 0.06442 A1 -0.00785 0.15619 A2 0.00101 -0.00059 0.07764 A3 0.00103 0.00017 -0.02643 0.02980 A4 0.00238 -0.00030 -0.02718 0.02544 0.02448 A5 0.02664 -0.00409 0.00447 -0.00150 -0.00087 A6 -0.00010 -0.00002 -0.00014 -0.00030 0.00075 D1 0.00338 -0.00129 -0.01335 0.00523 0.00547 D2 -0.00336 0.00123 0.01349 -0.00523 -0.00584 D3 0.00298 -0.00151 -0.00140 -0.00859 -0.00659 A5 A6 D1 D2 D3 A5 0.01239 A6 -0.00003 0.00138 D1 0.00040 -0.00012 0.00382 D2 -0.00038 -0.00003 -0.00371 0.00389 D3 0.00138 -0.00017 0.00138 -0.00130 0.00588 ITU= 1 0 0 1 0 Eigenvalues --- 0.00011 0.00022 0.00059 0.00100 0.00216 Eigenvalues --- 0.10676 0.15140 0.30224 0.53271 0.54577 Eigenvalues --- 0.557681000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.41788797D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87997 -0.01677 0.07700 0.05980 Iteration 1 RMS(Cart)= 0.00188940 RMS(Int)= 0.00005154 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00005144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005144 Iteration 1 RMS(Cart)= 0.00002241 RMS(Int)= 0.00001443 Iteration 2 RMS(Cart)= 0.00000716 RMS(Int)= 0.00001592 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00001694 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.35414 -0.00030 0.00000 0.00000 0.00000 9.35415 R2 1.81986 -0.00000 0.00000 -0.00000 0.00000 1.81986 R3 1.82112 0.00005 0.00047 0.00016 0.00049 1.82162 R4 1.82006 -0.00000 -0.00000 0.00001 0.00001 1.82007 R5 1.82006 -0.00000 -0.00000 0.00002 0.00001 1.82007 R6 7.59742 -0.00029 0.00118 -0.00009 0.00094 7.59837 A1 1.83115 0.00001 -0.00004 -0.00000 -0.00005 1.83110 A2 1.83710 -0.00004 0.00001 -0.00033 -0.00026 1.83683 A3 2.16045 0.00002 0.00083 0.00041 0.00128 2.16173 A4 2.15997 0.00001 0.00070 -0.00023 0.00051 2.16049 A5 2.84489 -0.00013 -0.00303 -0.00015 -0.00326 2.84164 A6 3.14131 0.00000 0.00022 0.00029 0.00051 3.14182 D1 1.83079 -0.00000 -0.00341 -0.00010 -0.00348 1.82731 D2 -1.83154 0.00000 0.00128 -0.00045 0.00080 -1.83074 D3 2.63746 -0.00001 0.00330 -0.00013 0.00318 2.64064 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.004366 0.001800 NO RMS Displacement 0.001904 0.001200 NO Predicted change in Energy=-1.118278D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.170394 -0.280173 -1.224854 2 8 0 0.179562 0.287906 3.679973 3 1 0 0.972564 0.112889 4.197812 4 1 0 -0.322939 0.928193 4.194917 5 1 0 -0.678521 -1.090443 -1.112175 6 1 0 0.017686 0.021365 -0.328798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.950001 0.000000 3 H 5.555732 0.963141 0.000000 4 H 5.554937 0.963142 1.530705 0.000000 5 H 0.963030 5.059727 5.689469 5.689162 0.000000 6 H 0.963958 4.020882 4.627134 4.626268 1.527908 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.8224774 2.2562924 2.2546572 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.9408378214 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= 78 RedAO= T EigKep= 2.85D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000653 -0.000230 -0.000855 Rot= 1.000000 0.000065 -0.000093 -0.000056 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920707396 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0032 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 0.000026724 0.000043845 0.000526899 2 8 -0.000043670 -0.000070736 -0.000596304 3 1 -0.000003530 0.000003853 0.000002669 4 1 0.000005015 -0.000001442 0.000002681 5 1 0.000000314 0.000000302 -0.000002467 6 1 0.000015146 0.000024178 0.000066522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596304 RMS 0.000189746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383209 RMS 0.000120790 Search for a local minimum. Step number 6 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 4 5 6 DE= -1.11D-07 DEPred=-1.12D-07 R= 9.91D-01 Trust test= 9.91D-01 RLast= 6.06D-03 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08267 R2 -0.01501 0.55490 R3 0.12355 -0.00457 0.28201 R4 -0.00156 -0.00267 0.00017 0.53795 R5 -0.00241 -0.00509 0.00026 -0.00768 0.53874 R6 -0.05213 0.00107 -0.10729 -0.00029 -0.00022 A1 0.01473 0.02297 0.02207 0.00291 0.00335 A2 -0.00034 -0.00181 -0.00304 0.02628 0.02746 A3 -0.00147 -0.00182 0.00031 -0.00539 -0.00436 A4 -0.00238 -0.00121 -0.00204 -0.00468 -0.00343 A5 -0.02094 0.00037 -0.04362 0.00006 0.00006 A6 -0.00006 -0.00009 -0.00032 0.00005 0.00007 D1 -0.00309 0.00102 -0.00573 -0.00054 -0.00054 D2 0.00312 -0.00101 0.00583 0.00055 0.00056 D3 -0.00254 0.00204 -0.00626 0.00215 0.00154 R6 A1 A2 A3 A4 R6 0.06460 A1 -0.00790 0.15625 A2 0.00132 -0.00072 0.07593 A3 0.00131 0.00023 -0.02501 0.02870 A4 0.00258 -0.00023 -0.02592 0.02447 0.02361 A5 0.02660 -0.00408 0.00440 -0.00124 -0.00067 A6 -0.00007 -0.00002 -0.00014 -0.00031 0.00074 D1 0.00339 -0.00127 -0.01299 0.00496 0.00522 D2 -0.00340 0.00121 0.01312 -0.00495 -0.00558 D3 0.00276 -0.00151 -0.00172 -0.00832 -0.00636 A5 A6 D1 D2 D3 A5 0.01228 A6 -0.00002 0.00138 D1 0.00042 -0.00012 0.00375 D2 -0.00042 -0.00003 -0.00364 0.00382 D3 0.00126 -0.00017 0.00144 -0.00136 0.00581 ITU= 0 1 0 0 1 0 Eigenvalues --- 0.00011 0.00021 0.00059 0.00098 0.00216 Eigenvalues --- 0.10317 0.15156 0.30956 0.53260 0.54576 Eigenvalues --- 0.557681000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-8.80357789D-09. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.56644 -0.54320 0.00166 -0.02490 0.00000 Iteration 1 RMS(Cart)= 0.00021038 RMS(Int)= 0.00001377 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001377 Iteration 1 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.35415 -0.00038 0.00000 0.00000 -0.00000 9.35414 R2 1.81986 -0.00000 0.00000 -0.00000 -0.00000 1.81986 R3 1.82162 -0.00013 0.00021 -0.00007 0.00017 1.82179 R4 1.82007 -0.00000 0.00001 -0.00001 -0.00000 1.82007 R5 1.82007 -0.00000 0.00001 -0.00001 -0.00000 1.82007 R6 7.59837 -0.00021 -0.00022 0.00008 -0.00011 7.59826 A1 1.83110 0.00000 -0.00001 0.00002 0.00000 1.83111 A2 1.83683 -0.00001 -0.00011 0.00005 -0.00008 1.83676 A3 2.16173 0.00000 0.00027 -0.00008 0.00018 2.16192 A4 2.16049 0.00000 0.00005 -0.00001 0.00003 2.16051 A5 2.84164 -0.00009 -0.00014 -0.00002 -0.00014 2.84150 A6 3.14182 0.00000 0.00023 -0.00017 0.00006 3.14188 D1 1.82731 -0.00000 -0.00058 -0.00015 -0.00074 1.82658 D2 -1.83074 0.00000 -0.00020 -0.00021 -0.00040 -1.83114 D3 2.64064 -0.00001 0.00038 -0.00008 0.00030 2.64094 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000340 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-5.643975D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.95 -DE/DX = -0.0004 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.0209 -DE/DX = -0.0002 ! ! A1 A(5,1,6) 104.9146 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2428 -DE/DX = 0.0 ! ! A3 A(3,2,6) 123.8582 -DE/DX = 0.0 ! ! A4 A(4,2,6) 123.7868 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 162.8139 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0131 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 104.6973 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -104.8937 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 151.2975 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01285470 RMS(Int)= 0.00827805 Iteration 2 RMS(Cart)= 0.00005561 RMS(Int)= 0.00827801 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00827801 Iteration 1 RMS(Cart)= 0.00409962 RMS(Int)= 0.00264945 Iteration 2 RMS(Cart)= 0.00131062 RMS(Int)= 0.00292365 Iteration 3 RMS(Cart)= 0.00041941 RMS(Int)= 0.00311164 Iteration 4 RMS(Cart)= 0.00013426 RMS(Int)= 0.00317989 Iteration 5 RMS(Cart)= 0.00004298 RMS(Int)= 0.00320249 Iteration 6 RMS(Cart)= 0.00001376 RMS(Int)= 0.00320980 Iteration 7 RMS(Cart)= 0.00000441 RMS(Int)= 0.00321215 Iteration 8 RMS(Cart)= 0.00000141 RMS(Int)= 0.00321290 Iteration 9 RMS(Cart)= 0.00000045 RMS(Int)= 0.00321314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.171847 -0.282338 -1.240668 2 8 0 0.181415 0.290999 3.693588 3 1 0 0.974761 0.116261 4.210994 4 1 0 -0.320656 0.931908 4.208177 5 1 0 -0.680209 -1.093627 -1.136698 6 1 0 0.014496 0.016536 -0.328518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.980000 0.000000 3 H 5.585178 0.963141 0.000000 4 H 5.584484 0.963141 1.530815 0.000000 5 H 0.963032 5.098161 5.727178 5.727108 0.000000 6 H 0.977787 4.034913 4.641037 4.640241 1.538906 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.1635945 2.2296191 2.2279867 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.8150688271 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= 78 RedAO= T EigKep= 2.91D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000148 -0.000001 -0.001453 Rot= 1.000000 0.000122 -0.000082 -0.000008 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920499169 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 0.002806764 0.004499703 0.012357132 2 8 -0.000047820 -0.000077657 -0.000609055 3 1 -0.000013901 0.000015748 0.000012090 4 1 0.000020075 -0.000005658 0.000011999 5 1 -0.000045475 -0.000072014 0.000418627 6 1 -0.002719643 -0.004360122 -0.012190792 ------------------------------------------------------------------- Cartesian Forces: Max 0.012357132 RMS 0.004449778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009388839 RMS 0.002914215 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 0.08267 R2 -0.01501 0.55490 R3 0.12355 -0.00457 0.28201 R4 -0.00156 -0.00267 0.00017 0.53795 R5 -0.00241 -0.00509 0.00026 -0.00768 0.53874 R6 -0.05213 0.00107 -0.10729 -0.00029 -0.00022 A1 0.01473 0.02297 0.02207 0.00291 0.00335 A2 -0.00034 -0.00181 -0.00304 0.02628 0.02746 A3 -0.00147 -0.00182 0.00031 -0.00539 -0.00436 A4 -0.00238 -0.00121 -0.00204 -0.00468 -0.00343 A5 -0.02094 0.00037 -0.04362 0.00006 0.00006 A6 -0.00006 -0.00009 -0.00032 0.00005 0.00007 D1 -0.00309 0.00102 -0.00573 -0.00054 -0.00054 D2 0.00312 -0.00101 0.00583 0.00055 0.00056 D3 -0.00254 0.00204 -0.00626 0.00215 0.00154 R6 A1 A2 A3 A4 R6 0.06460 A1 -0.00790 0.15625 A2 0.00132 -0.00072 0.07593 A3 0.00131 0.00023 -0.02501 0.02870 A4 0.00258 -0.00023 -0.02592 0.02447 0.02361 A5 0.02660 -0.00408 0.00440 -0.00124 -0.00067 A6 -0.00007 -0.00002 -0.00014 -0.00031 0.00074 D1 0.00339 -0.00127 -0.01299 0.00496 0.00522 D2 -0.00340 0.00121 0.01312 -0.00495 -0.00558 D3 0.00276 -0.00151 -0.00172 -0.00832 -0.00636 A5 A6 D1 D2 D3 A5 0.01228 A6 -0.00002 0.00138 D1 0.00042 -0.00012 0.00375 D2 -0.00042 -0.00003 -0.00364 0.00382 D3 0.00126 -0.00017 0.00144 -0.00136 0.00581 ITU= 0 Eigenvalues --- 0.00011 0.00021 0.00059 0.00098 0.00216 Eigenvalues --- 0.10317 0.15155 0.30902 0.53260 0.54576 Eigenvalues --- 0.557681000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.16234123D-04 EMin= 1.13620632D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00958771 RMS(Int)= 0.00010020 Iteration 2 RMS(Cart)= 0.00005226 RMS(Int)= 0.00004581 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004581 Iteration 1 RMS(Cart)= 0.00002228 RMS(Int)= 0.00001466 Iteration 2 RMS(Cart)= 0.00000717 RMS(Int)= 0.00001618 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00001723 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.41084 -0.00452 0.00000 0.00000 -0.00000 9.41084 R2 1.81987 0.00013 0.00000 -0.00001 -0.00001 1.81985 R3 1.84775 -0.00939 0.00000 -0.02391 -0.02377 1.82398 R4 1.82007 -0.00001 0.00000 0.00001 0.00001 1.82008 R5 1.82007 -0.00001 0.00000 0.00001 0.00001 1.82009 R6 7.62488 0.00393 0.00000 0.01566 0.01581 7.64069 A1 1.83111 -0.00074 0.00000 -0.00006 -0.00006 1.83106 A2 1.83702 0.00006 0.00000 -0.00010 -0.00010 1.83692 A3 2.16185 -0.00001 0.00000 0.00120 0.00120 2.16305 A4 2.16071 0.00008 0.00000 -0.00008 -0.00008 2.16062 A5 2.85279 0.00162 0.00000 0.01789 0.01795 2.87074 A6 3.14187 -0.00000 0.00000 -0.00351 -0.00351 3.13836 D1 1.82721 0.00022 0.00000 0.00354 0.00353 1.83074 D2 -1.83177 -0.00022 0.00000 0.00038 0.00039 -1.83138 D3 2.64164 0.00024 0.00000 0.00226 0.00225 2.64389 Item Value Threshold Converged? Maximum Force 0.007314 0.000450 NO RMS Force 0.002636 0.000300 NO Maximum Displacement 0.020215 0.001800 NO RMS Displacement 0.009598 0.001200 NO Predicted change in Energy=-1.582541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.168534 -0.279097 -1.237307 2 8 0 0.182312 0.291929 3.697389 3 1 0 0.975989 0.118287 4.214668 4 1 0 -0.319634 0.933511 4.211274 5 1 0 -0.678978 -1.090730 -1.147215 6 1 0 0.006803 0.005839 -0.331934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.979999 0.000000 3 H 5.584969 0.963147 0.000000 4 H 5.583931 0.963148 1.530764 0.000000 5 H 0.963025 5.111140 5.740246 5.739345 0.000000 6 H 0.965211 4.043278 4.650113 4.648427 1.528869 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 231.0511864 2.2287664 2.2270546 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.8687184496 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= 78 RedAO= T EigKep= 2.86D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.003769 0.003570 0.004734 Rot= 1.000000 -0.000161 0.000196 0.000121 Ang= -0.03 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920672155 A.U. after 9 cycles NFock= 9 Conv=0.61D-09 -V/T= 2.0032 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 0.000255720 0.000426144 0.001681449 2 8 -0.000052996 -0.000077947 -0.000579287 3 1 -0.000012285 0.000013786 0.000000490 4 1 0.000019956 -0.000006461 0.000002038 5 1 -0.000008048 -0.000016070 0.000009953 6 1 -0.000202347 -0.000339452 -0.001114643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681449 RMS 0.000517394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000998753 RMS 0.000329848 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= -1.73D-04 DEPred=-1.58D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 6.0377D-01 1.0254D-01 Trust test= 1.09D+00 RLast= 3.42D-02 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07670 R2 -0.01474 0.55489 R3 0.11119 -0.00401 0.25658 R4 -0.00173 -0.00267 -0.00019 0.53795 R5 -0.00259 -0.00509 -0.00014 -0.00768 0.53874 R6 -0.04710 0.00084 -0.09702 -0.00013 -0.00004 A1 0.01442 0.02300 0.02157 0.00288 0.00332 A2 -0.00008 -0.00182 -0.00248 0.02628 0.02746 A3 -0.00098 -0.00183 0.00140 -0.00539 -0.00436 A4 -0.00183 -0.00123 -0.00084 -0.00468 -0.00342 A5 -0.01942 0.00030 -0.04063 0.00013 0.00013 A6 0.00004 -0.00009 -0.00012 0.00005 0.00007 D1 -0.00283 0.00101 -0.00520 -0.00053 -0.00053 D2 0.00283 -0.00100 0.00523 0.00055 0.00055 D3 -0.00258 0.00203 -0.00641 0.00216 0.00155 R6 A1 A2 A3 A4 R6 0.06048 A1 -0.00776 0.15634 A2 0.00108 -0.00069 0.07592 A3 0.00083 0.00032 -0.02502 0.02870 A4 0.00206 -0.00015 -0.02593 0.02446 0.02359 A5 0.02546 -0.00413 0.00431 -0.00144 -0.00087 A6 -0.00016 0.00000 -0.00014 -0.00031 0.00074 D1 0.00318 -0.00126 -0.01300 0.00493 0.00519 D2 -0.00316 0.00120 0.01313 -0.00492 -0.00555 D3 0.00285 -0.00157 -0.00173 -0.00835 -0.00638 A5 A6 D1 D2 D3 A5 0.01205 A6 -0.00005 0.00138 D1 0.00037 -0.00013 0.00374 D2 -0.00035 -0.00002 -0.00362 0.00380 D3 0.00133 -0.00017 0.00144 -0.00137 0.00583 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00022 0.00059 0.00101 0.00216 Eigenvalues --- 0.10317 0.15111 0.28185 0.53260 0.54576 Eigenvalues --- 0.557661000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.18705080D-06 EMin= 1.13727183D-04 Quartic linear search produced a step of 0.09208. Iteration 1 RMS(Cart)= 0.02905175 RMS(Int)= 0.00077010 Iteration 2 RMS(Cart)= 0.00059312 RMS(Int)= 0.00031986 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00031986 Iteration 1 RMS(Cart)= 0.00016073 RMS(Int)= 0.00010134 Iteration 2 RMS(Cart)= 0.00005101 RMS(Int)= 0.00011178 Iteration 3 RMS(Cart)= 0.00001619 RMS(Int)= 0.00011887 Iteration 4 RMS(Cart)= 0.00000514 RMS(Int)= 0.00012142 Iteration 5 RMS(Cart)= 0.00000163 RMS(Int)= 0.00012226 Iteration 6 RMS(Cart)= 0.00000052 RMS(Int)= 0.00012253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.41084 -0.00077 -0.00000 0.00000 0.00000 9.41084 R2 1.81985 0.00002 -0.00000 0.00003 0.00003 1.81988 R3 1.82398 -0.00100 -0.00219 -0.00073 -0.00193 1.82205 R4 1.82008 -0.00001 0.00000 -0.00004 -0.00003 1.82005 R5 1.82009 -0.00001 0.00000 -0.00004 -0.00004 1.82005 R6 7.64069 0.00019 0.00146 0.02312 0.02560 7.66629 A1 1.83106 -0.00001 -0.00001 -0.00002 -0.00003 1.83103 A2 1.83692 -0.00001 -0.00001 0.00016 0.00011 1.83703 A3 2.16305 0.00000 0.00011 0.00604 0.00611 2.16916 A4 2.16062 0.00001 -0.00001 0.00126 0.00122 2.16184 A5 2.87074 0.00004 0.00165 -0.05653 -0.05439 2.81635 A6 3.13836 0.00001 -0.00032 0.00714 0.00682 3.14518 D1 1.83074 0.00002 0.00033 -0.02873 -0.02842 1.80232 D2 -1.83138 -0.00002 0.00004 0.00260 0.00265 -1.82873 D3 2.64389 0.00001 0.00021 0.01566 0.01587 2.65976 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.074589 0.001800 NO RMS Displacement 0.028869 0.001200 NO Predicted change in Energy=-2.049629D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.177755 -0.286034 -1.242795 2 8 0 0.183803 0.293524 3.690133 3 1 0 0.970083 0.108592 4.214710 4 1 0 -0.322450 0.928744 4.207645 5 1 0 -0.677875 -1.097876 -1.107744 6 1 0 0.022152 0.032787 -0.355074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.980000 0.000000 3 H 5.590852 0.963128 0.000000 4 H 5.586047 0.963128 1.530798 0.000000 5 H 0.963040 5.069330 5.700864 5.699726 0.000000 6 H 0.964188 4.056824 4.667681 4.662606 1.528053 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.3336770 2.2299544 2.2283758 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.8764103272 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= 78 RedAO= T EigKep= 2.87D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.009328 -0.006352 -0.008402 Rot= 0.999999 0.000558 -0.000840 -0.000547 Ang= 0.13 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920673862 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0032 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 0.000092335 0.000139909 0.000739576 2 8 -0.000049183 -0.000082259 -0.000609763 3 1 -0.000005145 0.000014999 0.000018343 4 1 0.000013939 0.000001706 0.000019269 5 1 -0.000000966 0.000002036 0.000005510 6 1 -0.000050980 -0.000076391 -0.000172935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739576 RMS 0.000235183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451422 RMS 0.000146673 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= -1.71D-06 DEPred=-2.05D-06 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 6.91D-02 DXNew= 6.0377D-01 2.0718D-01 Trust test= 8.33D-01 RLast= 6.91D-02 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07606 R2 -0.01497 0.55492 R3 0.10921 -0.00447 0.25100 R4 -0.00159 -0.00268 0.00009 0.53796 R5 -0.00236 -0.00511 0.00032 -0.00766 0.53876 R6 -0.04765 0.00111 -0.09763 -0.00031 -0.00031 A1 0.01450 0.02298 0.02172 0.00289 0.00333 A2 -0.00165 -0.00173 -0.00585 0.02622 0.02739 A3 0.00061 -0.00192 0.00483 -0.00533 -0.00429 A4 -0.00032 -0.00130 0.00244 -0.00462 -0.00337 A5 -0.01978 0.00038 -0.04125 0.00007 0.00005 A6 -0.00000 -0.00009 -0.00019 0.00005 0.00006 D1 -0.00267 0.00101 -0.00484 -0.00053 -0.00053 D2 0.00265 -0.00100 0.00481 0.00055 0.00055 D3 -0.00319 0.00207 -0.00770 0.00213 0.00152 R6 A1 A2 A3 A4 R6 0.06215 A1 -0.00789 0.15635 A2 0.00262 -0.00076 0.07599 A3 -0.00071 0.00039 -0.02505 0.02870 A4 0.00062 -0.00009 -0.02593 0.02442 0.02352 A5 0.02612 -0.00418 0.00474 -0.00187 -0.00127 A6 -0.00010 -0.00000 -0.00010 -0.00035 0.00071 D1 0.00307 -0.00126 -0.01294 0.00487 0.00513 D2 -0.00304 0.00120 0.01306 -0.00485 -0.00548 D3 0.00346 -0.00159 -0.00168 -0.00839 -0.00640 A5 A6 D1 D2 D3 A5 0.01229 A6 -0.00003 0.00139 D1 0.00034 -0.00013 0.00373 D2 -0.00032 -0.00002 -0.00361 0.00379 D3 0.00150 -0.00016 0.00146 -0.00139 0.00586 ITU= 1 1 0 Eigenvalues --- 0.00011 0.00022 0.00059 0.00099 0.00216 Eigenvalues --- 0.10288 0.15103 0.28379 0.53262 0.54576 Eigenvalues --- 0.557701000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.41053237D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.52966 0.47034 Iteration 1 RMS(Cart)= 0.01230676 RMS(Int)= 0.00016309 Iteration 2 RMS(Cart)= 0.00011205 RMS(Int)= 0.00009447 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009447 Iteration 1 RMS(Cart)= 0.00004681 RMS(Int)= 0.00003003 Iteration 2 RMS(Cart)= 0.00001495 RMS(Int)= 0.00003314 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00003526 Iteration 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.00003603 Iteration 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.00003628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.41084 -0.00045 -0.00000 0.00000 0.00000 9.41084 R2 1.81988 -0.00000 -0.00001 -0.00000 -0.00002 1.81987 R3 1.82205 -0.00032 0.00091 -0.00129 -0.00067 1.82138 R4 1.82005 0.00000 0.00002 0.00001 0.00002 1.82007 R5 1.82005 0.00000 0.00002 0.00001 0.00002 1.82007 R6 7.66629 -0.00013 -0.01204 0.00295 -0.00940 7.65689 A1 1.83103 -0.00001 0.00001 0.00014 0.00016 1.83119 A2 1.83703 -0.00003 -0.00005 -0.00023 -0.00028 1.83675 A3 2.16916 0.00001 -0.00287 -0.00270 -0.00557 2.16359 A4 2.16184 0.00001 -0.00057 0.00106 0.00048 2.16232 A5 2.81635 -0.00004 0.02558 -0.00358 0.02187 2.83822 A6 3.14518 -0.00000 -0.00321 -0.00061 -0.00381 3.14137 D1 1.80232 0.00001 0.01337 0.00645 0.01981 1.82212 D2 -1.82873 -0.00000 -0.00124 0.00274 0.00150 -1.82723 D3 2.65976 -0.00000 -0.00746 -0.00447 -0.01195 2.64781 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.030180 0.001800 NO RMS Displacement 0.012296 0.001200 NO Predicted change in Energy=-2.041196D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.172660 -0.283738 -1.240272 2 8 0 0.182020 0.291960 3.693608 3 1 0 0.973448 0.114259 4.212939 4 1 0 -0.321717 0.930003 4.210127 5 1 0 -0.680162 -1.093853 -1.123715 6 1 0 0.017030 0.021107 -0.345812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.980000 0.000000 3 H 5.586545 0.963141 0.000000 4 H 5.585897 0.963142 1.530653 0.000000 5 H 0.963032 5.086299 5.716104 5.716148 0.000000 6 H 0.963832 4.051852 4.658930 4.658050 1.527856 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.8905260 2.2295151 2.2279131 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.8769355292 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= 78 RedAO= T EigKep= 2.86D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.004922 0.001650 0.003963 Rot= 1.000000 -0.000232 0.000545 0.000426 Ang= -0.08 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920674054 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0032 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 0.000002993 0.000006358 0.000418661 2 8 -0.000041714 -0.000067475 -0.000572161 3 1 -0.000000823 0.000000657 -0.000000855 4 1 0.000000878 -0.000000406 -0.000000700 5 1 0.000000939 0.000001263 -0.000004488 6 1 0.000037727 0.000059604 0.000159544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572161 RMS 0.000173116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340523 RMS 0.000111810 Search for a local minimum. Step number 4 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 4 DE= -1.93D-07 DEPred=-2.04D-07 R= 9.44D-01 Trust test= 9.44D-01 RLast= 3.39D-02 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.09343 R2 -0.01536 0.55493 R3 0.14805 -0.00534 0.33770 R4 -0.00218 -0.00267 -0.00126 0.53797 R5 -0.00303 -0.00509 -0.00118 -0.00765 0.53878 R6 -0.06521 0.00150 -0.13690 0.00028 0.00036 A1 0.01679 0.02295 0.02685 0.00281 0.00323 A2 0.00023 -0.00181 -0.00192 0.02616 0.02734 A3 -0.00071 -0.00187 0.00197 -0.00529 -0.00426 A4 -0.00194 -0.00125 -0.00107 -0.00457 -0.00332 A5 -0.02769 0.00057 -0.05882 0.00033 0.00034 A6 0.00028 -0.00010 0.00043 0.00004 0.00006 D1 -0.00388 0.00104 -0.00747 -0.00048 -0.00049 D2 0.00371 -0.00103 0.00711 0.00051 0.00051 D3 -0.00404 0.00209 -0.00958 0.00216 0.00155 R6 A1 A2 A3 A4 R6 0.07984 A1 -0.01009 0.15660 A2 0.00056 -0.00040 0.07561 A3 0.00073 0.00009 -0.02484 0.02859 A4 0.00236 -0.00042 -0.02575 0.02432 0.02345 A5 0.03408 -0.00512 0.00397 -0.00127 -0.00054 A6 -0.00038 0.00003 -0.00010 -0.00035 0.00069 D1 0.00433 -0.00142 -0.01293 0.00489 0.00516 D2 -0.00414 0.00135 0.01306 -0.00487 -0.00551 D3 0.00429 -0.00164 -0.00182 -0.00828 -0.00628 A5 A6 D1 D2 D3 A5 0.01572 A6 -0.00014 0.00139 D1 0.00085 -0.00014 0.00377 D2 -0.00077 -0.00001 -0.00365 0.00382 D3 0.00184 -0.00017 0.00152 -0.00144 0.00587 ITU= 0 1 1 0 Eigenvalues --- 0.00011 0.00020 0.00059 0.00086 0.00215 Eigenvalues --- 0.10264 0.15180 0.38242 0.53265 0.54576 Eigenvalues --- 0.557731000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.24206114D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22628 -0.11641 -0.10987 Iteration 1 RMS(Cart)= 0.00078943 RMS(Int)= 0.00001832 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001831 Iteration 1 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000567 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000626 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.41084 -0.00034 0.00000 0.00000 -0.00000 9.41083 R2 1.81987 -0.00000 -0.00000 0.00000 0.00000 1.81987 R3 1.82138 -0.00006 -0.00036 0.00054 0.00023 1.82161 R4 1.82007 -0.00000 0.00000 -0.00000 0.00000 1.82007 R5 1.82007 -0.00000 0.00000 -0.00000 0.00000 1.82007 R6 7.65689 -0.00024 0.00069 -0.00045 0.00030 7.65719 A1 1.83119 0.00001 0.00003 -0.00005 -0.00002 1.83117 A2 1.83675 -0.00000 -0.00005 0.00004 -0.00002 1.83673 A3 2.16359 0.00000 -0.00059 0.00020 -0.00039 2.16319 A4 2.16232 -0.00000 0.00024 -0.00005 0.00019 2.16251 A5 2.83822 -0.00011 -0.00103 -0.00018 -0.00118 2.83704 A6 3.14137 0.00000 -0.00011 0.00010 -0.00001 3.14135 D1 1.82212 -0.00001 0.00136 0.00027 0.00163 1.82375 D2 -1.82723 0.00001 0.00063 0.00077 0.00140 -1.82583 D3 2.64781 -0.00001 -0.00096 0.00040 -0.00056 2.64725 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001575 0.001800 YES RMS Displacement 0.000783 0.001200 YES Predicted change in Energy=-2.545467D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.98 -DE/DX = -0.0003 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.0519 -DE/DX = -0.0002 ! ! A1 A(5,1,6) 104.9192 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2378 -DE/DX = 0.0 ! ! A3 A(3,2,6) 123.9644 -DE/DX = 0.0 ! ! A4 A(4,2,6) 123.8918 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 162.6181 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 179.9871 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 104.4 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -104.6926 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 151.7083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01290076 RMS(Int)= 0.00827262 Iteration 2 RMS(Cart)= 0.00005641 RMS(Int)= 0.00827258 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00827258 Iteration 1 RMS(Cart)= 0.00410876 RMS(Int)= 0.00264428 Iteration 2 RMS(Cart)= 0.00131181 RMS(Int)= 0.00291777 Iteration 3 RMS(Cart)= 0.00041925 RMS(Int)= 0.00310501 Iteration 4 RMS(Cart)= 0.00013404 RMS(Int)= 0.00317289 Iteration 5 RMS(Cart)= 0.00004286 RMS(Int)= 0.00319534 Iteration 6 RMS(Cart)= 0.00001370 RMS(Int)= 0.00320259 Iteration 7 RMS(Cart)= 0.00000438 RMS(Int)= 0.00320492 Iteration 8 RMS(Cart)= 0.00000140 RMS(Int)= 0.00320566 Iteration 9 RMS(Cart)= 0.00000045 RMS(Int)= 0.00320590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.173839 -0.286235 -1.256122 2 8 0 0.183736 0.294855 3.707201 3 1 0 0.975900 0.118130 4.225743 4 1 0 -0.319839 0.933233 4.223464 5 1 0 -0.682633 -1.096661 -1.147612 6 1 0 0.014633 0.016416 -0.345799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.010000 0.000000 3 H 5.615715 0.963142 0.000000 4 H 5.615539 0.963142 1.530796 0.000000 5 H 0.963034 5.124073 5.753208 5.753307 0.000000 6 H 0.977654 4.066071 4.672621 4.672322 1.538838 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.1633676 2.2033501 2.2017571 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.7519982915 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= 78 RedAO= T EigKep= 2.92D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000130 -0.000415 -0.001491 Rot= 1.000000 0.000135 -0.000045 0.000043 Ang= 0.02 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920469466 A.U. after 9 cycles NFock= 9 Conv=0.60D-09 -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 0.002812805 0.004514140 0.012228594 2 8 -0.000046766 -0.000075661 -0.000590119 3 1 -0.000014707 0.000015685 0.000011003 4 1 0.000020526 -0.000006338 0.000010897 5 1 -0.000044158 -0.000069778 0.000416219 6 1 -0.002727699 -0.004378047 -0.012076594 ------------------------------------------------------------------- Cartesian Forces: Max 0.012228594 RMS 0.004414729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009327372 RMS 0.002893138 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 0.09343 R2 -0.01536 0.55493 R3 0.14805 -0.00534 0.33770 R4 -0.00218 -0.00267 -0.00126 0.53797 R5 -0.00303 -0.00509 -0.00118 -0.00765 0.53878 R6 -0.06521 0.00150 -0.13690 0.00028 0.00036 A1 0.01679 0.02295 0.02685 0.00281 0.00323 A2 0.00023 -0.00181 -0.00192 0.02616 0.02734 A3 -0.00071 -0.00187 0.00197 -0.00529 -0.00426 A4 -0.00194 -0.00125 -0.00107 -0.00457 -0.00332 A5 -0.02769 0.00057 -0.05882 0.00033 0.00034 A6 0.00028 -0.00010 0.00043 0.00004 0.00006 D1 -0.00388 0.00104 -0.00747 -0.00048 -0.00049 D2 0.00371 -0.00103 0.00711 0.00051 0.00051 D3 -0.00404 0.00209 -0.00958 0.00216 0.00155 R6 A1 A2 A3 A4 R6 0.07984 A1 -0.01009 0.15660 A2 0.00056 -0.00040 0.07561 A3 0.00073 0.00009 -0.02484 0.02859 A4 0.00236 -0.00042 -0.02575 0.02432 0.02345 A5 0.03408 -0.00512 0.00397 -0.00127 -0.00054 A6 -0.00038 0.00003 -0.00010 -0.00035 0.00069 D1 0.00433 -0.00142 -0.01293 0.00489 0.00516 D2 -0.00414 0.00135 0.01306 -0.00487 -0.00551 D3 0.00429 -0.00164 -0.00182 -0.00828 -0.00628 A5 A6 D1 D2 D3 A5 0.01572 A6 -0.00014 0.00139 D1 0.00085 -0.00014 0.00377 D2 -0.00077 -0.00001 -0.00365 0.00382 D3 0.00184 -0.00017 0.00152 -0.00144 0.00587 ITU= 0 Eigenvalues --- 0.00011 0.00020 0.00059 0.00087 0.00215 Eigenvalues --- 0.10264 0.15180 0.38185 0.53265 0.54576 Eigenvalues --- 0.557731000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.54120305D-04 EMin= 1.11864763D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01437200 RMS(Int)= 0.00016903 Iteration 2 RMS(Cart)= 0.00015664 RMS(Int)= 0.00005731 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005731 Iteration 1 RMS(Cart)= 0.00002708 RMS(Int)= 0.00001717 Iteration 2 RMS(Cart)= 0.00000861 RMS(Int)= 0.00001894 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00002015 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00002058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.46753 -0.00447 0.00000 0.00000 -0.00000 9.46753 R2 1.81987 0.00013 0.00000 0.00002 0.00002 1.81989 R3 1.84750 -0.00933 0.00000 -0.01934 -0.01918 1.82832 R4 1.82007 -0.00001 0.00000 -0.00008 -0.00008 1.81999 R5 1.82007 -0.00001 0.00000 -0.00008 -0.00008 1.81999 R6 7.68376 0.00389 0.00000 0.02900 0.02917 7.71293 A1 1.83118 -0.00074 0.00000 -0.00034 -0.00034 1.83084 A2 1.83699 0.00006 0.00000 0.00040 0.00038 1.83737 A3 2.16313 -0.00001 0.00000 0.00061 0.00057 2.16370 A4 2.16270 0.00008 0.00000 -0.00724 -0.00725 2.15544 A5 2.84849 0.00163 0.00000 -0.02343 -0.02336 2.82513 A6 3.14136 0.00000 0.00000 0.01177 0.01177 3.15313 D1 1.82439 0.00022 0.00000 -0.00876 -0.00872 1.81567 D2 -1.82647 -0.00022 0.00000 -0.01813 -0.01816 -1.84463 D3 2.64796 0.00024 0.00000 -0.01111 -0.01106 2.63691 Item Value Threshold Converged? Maximum Force 0.007282 0.000450 NO RMS Force 0.002620 0.000300 NO Maximum Displacement 0.035741 0.001800 NO RMS Displacement 0.014326 0.001200 NO Predicted change in Energy=-1.272820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.180263 -0.285718 -1.255942 2 8 0 0.182210 0.290309 3.707615 3 1 0 0.973907 0.115100 4.227302 4 1 0 -0.319359 0.934366 4.218669 5 1 0 -0.679151 -1.099582 -1.128699 6 1 0 0.020615 0.025263 -0.362070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.009999 0.000000 3 H 5.617715 0.963097 0.000000 4 H 5.610644 0.963098 1.530950 0.000000 5 H 0.963044 5.105259 5.735398 5.732429 0.000000 6 H 0.967506 4.081507 4.688195 4.682438 1.530577 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.8354510 2.2039402 2.2024369 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.7990916197 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= 78 RedAO= T EigKep= 2.88D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.007610 -0.000640 0.000398 Rot= 0.999999 -0.000406 -0.000469 -0.000786 Ang= -0.11 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920629779 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0032 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 0.000835384 0.001275127 0.003679087 2 8 -0.000058504 -0.000105246 -0.000669322 3 1 -0.000000606 0.000028822 0.000055650 4 1 0.000022450 0.000012642 0.000053409 5 1 -0.000017106 -0.000020366 0.000084035 6 1 -0.000781618 -0.001190980 -0.003202858 ------------------------------------------------------------------- Cartesian Forces: Max 0.003679087 RMS 0.001261059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002633061 RMS 0.000819975 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= -1.60D-04 DEPred=-1.27D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 6.0377D-01 1.4952D-01 Trust test= 1.26D+00 RLast= 4.98D-02 DXMaxT set to 3.59D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07615 R2 -0.01476 0.55491 R3 0.10966 -0.00401 0.25243 R4 -0.00180 -0.00268 -0.00039 0.53798 R5 -0.00263 -0.00510 -0.00029 -0.00764 0.53878 R6 -0.04674 0.00087 -0.09590 -0.00010 -0.00004 A1 0.01445 0.02303 0.02166 0.00289 0.00331 A2 -0.00062 -0.00178 -0.00381 0.02614 0.02732 A3 -0.00045 -0.00188 0.00255 -0.00528 -0.00425 A4 -0.00128 -0.00127 0.00039 -0.00457 -0.00332 A5 -0.01915 0.00028 -0.03984 0.00018 0.00018 A6 -0.00011 -0.00008 -0.00045 0.00004 0.00005 D1 -0.00267 0.00100 -0.00478 -0.00050 -0.00051 D2 0.00266 -0.00099 0.00477 0.00053 0.00053 D3 -0.00272 0.00204 -0.00666 0.00214 0.00153 R6 A1 A2 A3 A4 R6 0.06019 A1 -0.00754 0.15633 A2 0.00139 -0.00059 0.07566 A3 0.00048 0.00015 -0.02486 0.02859 A4 0.00169 -0.00031 -0.02574 0.02432 0.02343 A5 0.02504 -0.00389 0.00429 -0.00137 -0.00083 A6 0.00001 -0.00005 -0.00009 -0.00036 0.00070 D1 0.00306 -0.00124 -0.01290 0.00488 0.00513 D2 -0.00302 0.00120 0.01301 -0.00486 -0.00547 D3 0.00291 -0.00145 -0.00178 -0.00829 -0.00632 A5 A6 D1 D2 D3 A5 0.01159 A6 0.00002 0.00139 D1 0.00027 -0.00012 0.00369 D2 -0.00026 -0.00003 -0.00358 0.00376 D3 0.00121 -0.00014 0.00144 -0.00137 0.00578 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00019 0.00058 0.00088 0.00216 Eigenvalues --- 0.10259 0.15105 0.28059 0.53262 0.54576 Eigenvalues --- 0.557681000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.00284044D-05 EMin= 1.11897626D-04 Quartic linear search produced a step of 0.34607. Iteration 1 RMS(Cart)= 0.05076563 RMS(Int)= 0.00259786 Iteration 2 RMS(Cart)= 0.00192048 RMS(Int)= 0.00091021 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00091020 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091020 Iteration 1 RMS(Cart)= 0.00043310 RMS(Int)= 0.00029442 Iteration 2 RMS(Cart)= 0.00014079 RMS(Int)= 0.00032512 Iteration 3 RMS(Cart)= 0.00004577 RMS(Int)= 0.00034653 Iteration 4 RMS(Cart)= 0.00001488 RMS(Int)= 0.00035443 Iteration 5 RMS(Cart)= 0.00000484 RMS(Int)= 0.00035709 Iteration 6 RMS(Cart)= 0.00000157 RMS(Int)= 0.00035797 Iteration 7 RMS(Cart)= 0.00000051 RMS(Int)= 0.00035825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.46753 -0.00146 -0.00000 0.00000 0.00000 9.46753 R2 1.81989 0.00004 0.00001 -0.00007 -0.00006 1.81983 R3 1.82832 -0.00263 -0.00664 -0.00161 -0.00534 1.82298 R4 1.81999 0.00002 -0.00003 0.00014 0.00011 1.82010 R5 1.81999 0.00003 -0.00003 0.00012 0.00010 1.82009 R6 7.71293 0.00089 0.01010 -0.04287 -0.02982 7.68311 A1 1.83084 -0.00015 -0.00012 0.00108 0.00096 1.83180 A2 1.83737 -0.00004 0.00013 -0.00144 -0.00139 1.83598 A3 2.16370 0.00003 0.00020 -0.02687 -0.02668 2.13702 A4 2.15544 0.00005 -0.00251 0.02028 0.01770 2.17315 A5 2.82513 0.00041 -0.00808 0.09497 0.08791 2.91305 A6 3.15313 -0.00002 0.00407 -0.03824 -0.03412 3.11900 D1 1.81567 0.00007 -0.00302 0.09323 0.09007 1.90573 D2 -1.84463 -0.00007 -0.00628 0.05115 0.04501 -1.79962 D3 2.63691 0.00007 -0.00383 -0.02423 -0.02821 2.60870 Item Value Threshold Converged? Maximum Force 0.001973 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.120078 0.001800 NO RMS Displacement 0.051312 0.001200 NO Predicted change in Energy=-1.259648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.151470 -0.283838 -1.246046 2 8 0 0.176196 0.291486 3.720012 3 1 0 0.988237 0.139070 4.215012 4 1 0 -0.319666 0.933015 4.239834 5 1 0 -0.694280 -1.077471 -1.192242 6 1 0 -0.001058 -0.022524 -0.329696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.010000 0.000000 3 H 5.594725 0.963154 0.000000 4 H 5.621735 0.963148 1.530221 0.000000 5 H 0.963011 5.173201 5.792170 5.804295 0.000000 6 H 0.964680 4.065729 4.653943 4.679227 1.528874 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 231.8703693 2.2019197 2.1998673 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.8057237371 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= 78 RedAO= T EigKep= 2.86D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.029735 0.000834 0.014782 Rot= 0.999990 0.000228 0.002924 0.003349 Ang= 0.51 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920637785 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0032 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 0.000120482 0.000253360 0.001179017 2 8 -0.000026845 -0.000039231 -0.000483549 3 1 0.000029196 -0.000042975 -0.000039339 4 1 -0.000048053 0.000009820 -0.000039889 5 1 0.000003039 -0.000009616 0.000027705 6 1 -0.000077820 -0.000171359 -0.000643945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179017 RMS 0.000346736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000635634 RMS 0.000229329 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= -8.01D-06 DEPred=-1.26D-05 R= 6.36D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 6.0377D-01 4.4267D-01 Trust test= 6.36D-01 RLast= 1.48D-01 DXMaxT set to 4.43D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06749 R2 -0.01460 0.55490 R3 0.09290 -0.00374 0.22095 R4 -0.00145 -0.00269 0.00037 0.53797 R5 -0.00231 -0.00511 0.00041 -0.00765 0.53878 R6 -0.03546 0.00062 -0.07321 -0.00048 -0.00039 A1 0.01313 0.02306 0.01906 0.00294 0.00336 A2 0.00099 -0.00184 0.00008 0.02614 0.02732 A3 -0.00177 -0.00183 -0.00055 -0.00528 -0.00424 A4 -0.00230 -0.00123 -0.00210 -0.00458 -0.00332 A5 -0.01565 0.00022 -0.03335 0.00001 0.00003 A6 0.00009 -0.00009 0.00010 0.00004 0.00006 D1 -0.00265 0.00101 -0.00497 -0.00052 -0.00053 D2 0.00281 -0.00101 0.00533 0.00054 0.00055 D3 -0.00199 0.00203 -0.00523 0.00211 0.00150 R6 A1 A2 A3 A4 R6 0.04615 A1 -0.00585 0.15614 A2 -0.00010 -0.00038 0.07593 A3 0.00174 -0.00003 -0.02503 0.02870 A4 0.00258 -0.00044 -0.02595 0.02446 0.02359 A5 0.02024 -0.00334 0.00342 -0.00067 -0.00027 A6 -0.00013 -0.00002 -0.00001 -0.00041 0.00064 D1 0.00284 -0.00123 -0.01307 0.00501 0.00525 D2 -0.00301 0.00121 0.01318 -0.00497 -0.00559 D3 0.00198 -0.00134 -0.00190 -0.00819 -0.00625 A5 A6 D1 D2 D3 A5 0.01027 A6 -0.00011 0.00141 D1 0.00033 -0.00016 0.00375 D2 -0.00040 0.00000 -0.00364 0.00382 D3 0.00091 -0.00016 0.00143 -0.00137 0.00572 ITU= 1 1 0 Eigenvalues --- 0.00011 0.00022 0.00058 0.00118 0.00217 Eigenvalues --- 0.10319 0.15005 0.22905 0.53258 0.54576 Eigenvalues --- 0.557691000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.07826441D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.10642 0.89358 Iteration 1 RMS(Cart)= 0.05479550 RMS(Int)= 0.00258033 Iteration 2 RMS(Cart)= 0.00218492 RMS(Int)= 0.00031062 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00031061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031061 Iteration 1 RMS(Cart)= 0.00011490 RMS(Int)= 0.00007234 Iteration 2 RMS(Cart)= 0.00003645 RMS(Int)= 0.00007979 Iteration 3 RMS(Cart)= 0.00001156 RMS(Int)= 0.00008485 Iteration 4 RMS(Cart)= 0.00000367 RMS(Int)= 0.00008667 Iteration 5 RMS(Cart)= 0.00000116 RMS(Int)= 0.00008727 Iteration 6 RMS(Cart)= 0.00000037 RMS(Int)= 0.00008746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.46753 -0.00061 -0.00000 0.00000 0.00000 9.46753 R2 1.81983 0.00001 0.00006 -0.00001 0.00004 1.81987 R3 1.82298 -0.00064 0.00477 -0.00856 -0.00310 1.81988 R4 1.82010 0.00001 -0.00010 0.00005 -0.00004 1.82005 R5 1.82009 0.00001 -0.00009 0.00005 -0.00004 1.82005 R6 7.68311 0.00004 0.02664 0.01527 0.04264 7.72576 A1 1.83180 -0.00005 -0.00086 0.00031 -0.00055 1.83125 A2 1.83598 0.00008 0.00125 -0.00002 0.00078 1.83676 A3 2.13702 -0.00004 0.02384 0.00095 0.02442 2.16144 A4 2.17315 -0.00004 -0.01582 0.01647 0.00025 2.17340 A5 2.91305 -0.00006 -0.07856 -0.01973 -0.09788 2.81517 A6 3.11900 0.00002 0.03049 -0.01442 0.01607 3.13508 D1 1.90573 -0.00002 -0.08048 -0.00054 -0.08127 1.82446 D2 -1.79962 0.00001 -0.04022 0.04131 0.00133 -1.79828 D3 2.60870 -0.00000 0.02520 0.02997 0.05507 2.66377 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.134971 0.001800 NO RMS Displacement 0.054751 0.001200 NO Predicted change in Energy=-4.884868D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.172742 -0.293575 -1.257832 2 8 0 0.184143 0.299083 3.704172 3 1 0 0.974296 0.115658 4.223436 4 1 0 -0.324549 0.925489 4.229971 5 1 0 -0.688131 -1.095469 -1.120818 6 1 0 0.024942 0.028553 -0.372054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.010000 0.000000 3 H 5.614933 0.963131 0.000000 4 H 5.623623 0.963128 1.530643 0.000000 5 H 0.963033 5.097663 5.726390 5.731265 0.000000 6 H 0.963042 4.088294 4.693334 4.701624 1.527268 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.5128853 2.2035459 2.2019918 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.8176770284 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= 78 RedAO= T EigKep= 2.88D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.020343 -0.006805 -0.018159 Rot= 0.999995 0.001052 -0.002287 -0.001711 Ang= 0.35 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920640764 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0032 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 -0.000164861 -0.000256463 -0.000283131 2 8 -0.000042552 -0.000072927 -0.000567823 3 1 0.000005102 0.000000436 0.000006559 4 1 -0.000002342 0.000007280 0.000005707 5 1 0.000004219 0.000002352 -0.000017925 6 1 0.000200434 0.000319322 0.000856613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856613 RMS 0.000276797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485337 RMS 0.000183773 Search for a local minimum. Step number 4 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 4 DE= -2.98D-06 DEPred=-4.88D-06 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 7.4447D-01 4.4400D-01 Trust test= 6.10D-01 RLast= 1.48D-01 DXMaxT set to 4.44D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.09793 R2 -0.01540 0.55492 R3 0.16027 -0.00551 0.37004 R4 -0.00162 -0.00268 -0.00004 0.53796 R5 -0.00239 -0.00511 0.00019 -0.00766 0.53877 R6 -0.06920 0.00154 -0.14797 -0.00034 -0.00035 A1 0.01738 0.02295 0.02838 0.00290 0.00334 A2 -0.00202 -0.00176 -0.00665 0.02615 0.02732 A3 -0.00069 -0.00186 0.00189 -0.00527 -0.00423 A4 -0.00203 -0.00124 -0.00146 -0.00456 -0.00331 A5 -0.02921 0.00060 -0.06336 0.00008 0.00005 A6 -0.00013 -0.00009 -0.00039 0.00004 0.00006 D1 -0.00381 0.00104 -0.00751 -0.00051 -0.00052 D2 0.00402 -0.00104 0.00798 0.00053 0.00054 D3 -0.00378 0.00208 -0.00920 0.00212 0.00150 R6 A1 A2 A3 A4 R6 0.08265 A1 -0.01076 0.15670 A2 0.00330 -0.00081 0.07604 A3 0.00048 0.00014 -0.02505 0.02868 A4 0.00218 -0.00039 -0.02588 0.02441 0.02352 A5 0.03456 -0.00534 0.00495 -0.00129 -0.00056 A6 0.00020 -0.00004 -0.00003 -0.00040 0.00067 D1 0.00406 -0.00139 -0.01290 0.00493 0.00520 D2 -0.00434 0.00137 0.01302 -0.00491 -0.00555 D3 0.00391 -0.00160 -0.00170 -0.00826 -0.00627 A5 A6 D1 D2 D3 A5 0.01561 A6 0.00009 0.00139 D1 0.00075 -0.00013 0.00377 D2 -0.00089 -0.00001 -0.00367 0.00386 D3 0.00166 -0.00014 0.00149 -0.00144 0.00582 ITU= 1 1 1 0 Eigenvalues --- 0.00011 0.00021 0.00059 0.00093 0.00216 Eigenvalues --- 0.10310 0.15196 0.41553 0.53260 0.54576 Eigenvalues --- 0.557761000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.28375701D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.45245 0.16402 0.38353 Iteration 1 RMS(Cart)= 0.01371815 RMS(Int)= 0.00020234 Iteration 2 RMS(Cart)= 0.00014179 RMS(Int)= 0.00012337 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012337 Iteration 1 RMS(Cart)= 0.00005700 RMS(Int)= 0.00003658 Iteration 2 RMS(Cart)= 0.00001821 RMS(Int)= 0.00004036 Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00004294 Iteration 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.00004388 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00004419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.46753 -0.00009 -0.00000 0.00000 0.00000 9.46753 R2 1.81987 -0.00001 0.00000 -0.00000 0.00000 1.81987 R3 1.81988 0.00049 0.00374 -0.00146 0.00193 1.82181 R4 1.82005 0.00001 -0.00002 0.00004 0.00002 1.82008 R5 1.82005 0.00001 -0.00002 0.00004 0.00003 1.82008 R6 7.72576 -0.00047 -0.01191 -0.00069 -0.01297 7.71279 A1 1.83125 0.00003 -0.00007 0.00006 -0.00001 1.83124 A2 1.83676 -0.00001 0.00011 -0.00025 -0.00005 1.83671 A3 2.16144 0.00001 -0.00314 0.00172 -0.00134 2.16010 A4 2.17340 -0.00001 -0.00693 -0.00014 -0.00699 2.16641 A5 2.81517 -0.00021 0.01988 0.00442 0.02412 2.83929 A6 3.13508 0.00000 0.00429 -0.00228 0.00201 3.13708 D1 1.82446 -0.00002 0.00996 -0.00335 0.00665 1.83111 D2 -1.79828 0.00002 -0.01799 -0.00131 -0.01935 -1.81764 D3 2.66377 -0.00002 -0.01934 0.00313 -0.01619 2.64758 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.033584 0.001800 NO RMS Displacement 0.013712 0.001200 NO Predicted change in Energy=-7.251884D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.171597 -0.288146 -1.254995 2 8 0 0.182718 0.295255 3.708291 3 1 0 0.976157 0.118643 4.224921 4 1 0 -0.321108 0.931006 4.227545 5 1 0 -0.684746 -1.094720 -1.138589 6 1 0 0.016534 0.017699 -0.360299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.010000 0.000000 3 H 5.613582 0.963143 0.000000 4 H 5.618446 0.963143 1.530633 0.000000 5 H 0.963033 5.116325 5.744397 5.747278 0.000000 6 H 0.964062 4.081431 4.685649 4.690037 1.528073 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.9316636 2.2032069 2.2016338 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.8122210444 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= 78 RedAO= T EigKep= 2.87D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000489 0.004400 0.004599 Rot= 1.000000 -0.000667 0.000134 -0.000297 Ang= -0.09 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920641661 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0032 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 0.000050274 0.000090797 0.000632748 2 8 -0.000040284 -0.000064486 -0.000553984 3 1 -0.000002139 -0.000000162 -0.000001692 4 1 0.000001491 -0.000001551 -0.000002655 5 1 0.000000898 -0.000001649 0.000000505 6 1 -0.000010239 -0.000022949 -0.000074921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632748 RMS 0.000201396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409244 RMS 0.000128947 Search for a local minimum. Step number 5 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 4 5 DE= -8.98D-07 DEPred=-7.25D-08 R= 1.24D+01 Trust test= 1.24D+01 RLast= 3.86D-02 DXMaxT set to 4.44D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08219 R2 -0.01500 0.55491 R3 0.12738 -0.00468 0.30168 R4 -0.00104 -0.00270 0.00132 0.53801 R5 -0.00183 -0.00512 0.00154 -0.00760 0.53883 R6 -0.05042 0.00107 -0.10826 -0.00083 -0.00081 A1 0.01456 0.02302 0.02225 0.00291 0.00333 A2 0.00087 -0.00183 -0.00026 0.02623 0.02742 A3 -0.00246 -0.00182 -0.00202 -0.00531 -0.00428 A4 -0.00326 -0.00121 -0.00421 -0.00462 -0.00337 A5 -0.02312 0.00044 -0.05069 -0.00019 -0.00022 A6 -0.00020 -0.00009 -0.00054 0.00004 0.00006 D1 -0.00370 0.00104 -0.00739 -0.00057 -0.00059 D2 0.00388 -0.00103 0.00779 0.00058 0.00059 D3 -0.00291 0.00205 -0.00740 0.00206 0.00145 R6 A1 A2 A3 A4 R6 0.06060 A1 -0.00760 0.15633 A2 0.00033 -0.00040 0.07571 A3 0.00232 -0.00008 -0.02488 0.02857 A4 0.00335 -0.00052 -0.02580 0.02436 0.02351 A5 0.02702 -0.00421 0.00387 -0.00061 -0.00010 A6 0.00033 -0.00004 -0.00007 -0.00039 0.00068 D1 0.00378 -0.00133 -0.01299 0.00499 0.00525 D2 -0.00405 0.00130 0.01312 -0.00497 -0.00561 D3 0.00282 -0.00144 -0.00186 -0.00815 -0.00620 A5 A6 D1 D2 D3 A5 0.01306 A6 0.00017 0.00138 D1 0.00069 -0.00012 0.00379 D2 -0.00083 -0.00002 -0.00369 0.00388 D3 0.00131 -0.00012 0.00149 -0.00144 0.00576 ITU= 0 1 1 1 0 Eigenvalues --- 0.00010 0.00017 0.00057 0.00074 0.00215 Eigenvalues --- 0.10275 0.15190 0.32309 0.53272 0.54576 Eigenvalues --- 0.557741000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.82447400D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15538 -0.07693 -0.13094 0.05250 Iteration 1 RMS(Cart)= 0.00475266 RMS(Int)= 0.00009097 Iteration 2 RMS(Cart)= 0.00001666 RMS(Int)= 0.00008834 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008834 Iteration 1 RMS(Cart)= 0.00004259 RMS(Int)= 0.00002717 Iteration 2 RMS(Cart)= 0.00001357 RMS(Int)= 0.00002998 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00003189 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00003258 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00003281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.46753 -0.00041 0.00000 0.00000 -0.00000 9.46753 R2 1.81987 0.00000 0.00001 -0.00000 0.00000 1.81987 R3 1.82181 -0.00023 0.00034 -0.00044 0.00016 1.82197 R4 1.82008 -0.00000 -0.00001 -0.00000 -0.00001 1.82007 R5 1.82008 -0.00000 -0.00000 -0.00000 -0.00000 1.82007 R6 7.71279 -0.00015 0.00290 -0.00015 0.00302 7.71580 A1 1.83124 -0.00000 -0.00009 0.00007 -0.00003 1.83121 A2 1.83671 -0.00000 0.00013 -0.00011 -0.00002 1.83669 A3 2.16010 0.00000 0.00311 0.00097 0.00406 2.16416 A4 2.16641 -0.00000 -0.00200 -0.00031 -0.00233 2.16408 A5 2.83929 -0.00008 -0.00855 0.00132 -0.00710 2.83219 A6 3.13708 0.00000 0.00336 0.00070 0.00407 3.14115 D1 1.83111 -0.00000 -0.01007 -0.00036 -0.01046 1.82065 D2 -1.81764 0.00000 -0.00527 0.00057 -0.00466 -1.82230 D3 2.64758 -0.00000 0.00328 0.00135 0.00461 2.65219 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.009750 0.001800 NO RMS Displacement 0.004724 0.001200 NO Predicted change in Energy=-2.777222D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.174697 -0.287958 -1.255833 2 8 0 0.183912 0.295350 3.707155 3 1 0 0.974571 0.116257 4.227176 4 1 0 -0.321004 0.931289 4.225114 5 1 0 -0.682820 -1.096824 -1.133430 6 1 0 0.017997 0.021625 -0.363306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.010000 0.000000 3 H 5.616725 0.963140 0.000000 4 H 5.616827 0.963141 1.530620 0.000000 5 H 0.963035 5.110835 5.740610 5.740918 0.000000 6 H 0.964146 4.083026 4.690044 4.689990 1.528125 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.7579372 2.2033356 2.2017851 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.8121854224 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= 78 RedAO= T EigKep= 2.88D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.003052 0.000390 -0.001301 Rot= 1.000000 -0.000042 -0.000357 -0.000399 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920641691 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0032 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 0.000075705 0.000123204 0.000706453 2 8 -0.000039808 -0.000064355 -0.000554873 3 1 0.000000823 -0.000001441 -0.000001333 4 1 -0.000001543 0.000000133 -0.000001648 5 1 -0.000000368 -0.000000960 0.000004647 6 1 -0.000034809 -0.000056581 -0.000153246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706453 RMS 0.000218775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435461 RMS 0.000139993 Search for a local minimum. Step number 6 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 4 5 6 DE= -2.97D-08 DEPred=-2.78D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.58D-02 DXMaxT set to 4.44D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07368 R2 -0.01465 0.55490 R3 0.10550 -0.00378 0.24583 R4 -0.00119 -0.00269 0.00106 0.53807 R5 -0.00197 -0.00512 0.00132 -0.00754 0.53890 R6 -0.04545 0.00085 -0.09493 -0.00050 -0.00046 A1 0.01316 0.02308 0.01846 0.00281 0.00322 A2 0.00109 -0.00184 0.00036 0.02627 0.02745 A3 -0.00276 -0.00181 -0.00274 -0.00530 -0.00427 A4 -0.00311 -0.00122 -0.00384 -0.00461 -0.00336 A5 -0.02035 0.00032 -0.04331 -0.00001 -0.00003 A6 -0.00025 -0.00009 -0.00071 0.00000 0.00002 D1 -0.00316 0.00101 -0.00599 -0.00056 -0.00057 D2 0.00330 -0.00101 0.00632 0.00057 0.00059 D3 -0.00218 0.00203 -0.00557 0.00206 0.00144 R6 A1 A2 A3 A4 R6 0.05859 A1 -0.00708 0.15616 A2 0.00023 -0.00033 0.07570 A3 0.00263 -0.00010 -0.02486 0.02851 A4 0.00335 -0.00048 -0.02580 0.02434 0.02350 A5 0.02591 -0.00392 0.00379 -0.00042 -0.00009 A6 0.00024 0.00004 -0.00007 -0.00045 0.00065 D1 0.00349 -0.00125 -0.01300 0.00501 0.00525 D2 -0.00368 0.00118 0.01314 -0.00497 -0.00559 D3 0.00234 -0.00134 -0.00188 -0.00810 -0.00620 A5 A6 D1 D2 D3 A5 0.01251 A6 0.00011 0.00138 D1 0.00054 -0.00012 0.00376 D2 -0.00063 -0.00001 -0.00365 0.00384 D3 0.00104 -0.00009 0.00144 -0.00140 0.00569 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00011 0.00017 0.00055 0.00078 0.00216 Eigenvalues --- 0.10267 0.15168 0.27602 0.53283 0.54576 Eigenvalues --- 0.557721000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.60281793D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00439 -0.05551 0.06932 -0.01913 0.00092 Iteration 1 RMS(Cart)= 0.00171418 RMS(Int)= 0.00001340 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00001318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001318 Iteration 1 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.46753 -0.00044 -0.00000 0.00000 -0.00000 9.46753 R2 1.81987 0.00000 0.00000 0.00000 0.00000 1.81987 R3 1.82197 -0.00029 -0.00015 -0.00018 -0.00029 1.82168 R4 1.82007 0.00000 -0.00000 0.00000 -0.00000 1.82007 R5 1.82007 -0.00000 -0.00000 0.00000 -0.00000 1.82007 R6 7.71580 -0.00013 0.00148 0.00017 0.00169 7.71749 A1 1.83121 -0.00001 -0.00001 -0.00000 -0.00001 1.83120 A2 1.83669 0.00000 0.00002 0.00002 0.00003 1.83673 A3 2.16416 -0.00000 0.00056 0.00004 0.00059 2.16475 A4 2.16408 -0.00000 0.00034 -0.00008 0.00025 2.16433 A5 2.83219 -0.00006 -0.00313 0.00002 -0.00308 2.82911 A6 3.14115 0.00000 0.00024 -0.00005 0.00019 3.14134 D1 1.82065 -0.00000 -0.00195 0.00004 -0.00191 1.81874 D2 -1.82230 0.00000 0.00095 -0.00003 0.00093 -1.82137 D3 2.65219 -0.00000 0.00188 -0.00004 0.00184 2.65403 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004319 0.001800 NO RMS Displacement 0.001709 0.001200 NO Predicted change in Energy=-3.074693D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.175168 -0.288420 -1.256173 2 8 0 0.184157 0.295656 3.706672 3 1 0 0.974205 0.115654 4.227309 4 1 0 -0.321265 0.930889 4.225002 5 1 0 -0.682825 -1.097179 -1.131145 6 1 0 0.018854 0.023139 -0.364790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.010000 0.000000 3 H 5.617197 0.963140 0.000000 4 H 5.617058 0.963140 1.530639 0.000000 5 H 0.963036 5.108436 5.738443 5.738648 0.000000 6 H 0.963991 4.083919 4.691335 4.691042 1.527994 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.6887320 2.2033854 2.2018405 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.8130037026 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= 78 RedAO= T EigKep= 2.88D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000415 -0.000362 -0.000543 Rot= 1.000000 0.000051 -0.000053 -0.000022 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920641718 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0032 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 0.000043195 0.000070551 0.000568666 2 8 -0.000040587 -0.000065907 -0.000558344 3 1 -0.000000474 0.000000536 0.000000506 4 1 0.000000657 -0.000000092 0.000000332 5 1 0.000000000 -0.000000204 0.000000242 6 1 -0.000002792 -0.000004885 -0.000011402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568666 RMS 0.000189755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387327 RMS 0.000121168 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -2.73D-08 DEPred=-3.07D-08 R= 8.89D-01 Trust test= 8.89D-01 RLast= 4.56D-03 DXMaxT set to 4.44D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07918 R2 -0.01477 0.55490 R3 0.11872 -0.00406 0.27731 R4 -0.00126 -0.00269 0.00103 0.53812 R5 -0.00205 -0.00511 0.00128 -0.00749 0.53896 R6 -0.04931 0.00095 -0.10486 -0.00026 -0.00018 A1 0.01399 0.02306 0.02016 0.00270 0.00311 A2 0.00041 -0.00183 -0.00087 0.02637 0.02756 A3 -0.00160 -0.00185 -0.00033 -0.00530 -0.00426 A4 -0.00246 -0.00124 -0.00255 -0.00463 -0.00338 A5 -0.02185 0.00036 -0.04730 0.00004 0.00004 A6 0.00003 -0.00010 -0.00010 0.00001 0.00003 D1 -0.00330 0.00102 -0.00642 -0.00058 -0.00059 D2 0.00336 -0.00101 0.00657 0.00058 0.00060 D3 -0.00283 0.00204 -0.00709 0.00203 0.00141 R6 A1 A2 A3 A4 R6 0.06006 A1 -0.00796 0.15642 A2 0.00119 -0.00053 0.07584 A3 0.00127 0.00012 -0.02491 0.02842 A4 0.00250 -0.00032 -0.02587 0.02430 0.02349 A5 0.02635 -0.00420 0.00410 -0.00092 -0.00038 A6 -0.00004 0.00009 -0.00007 -0.00052 0.00060 D1 0.00347 -0.00124 -0.01300 0.00496 0.00523 D2 -0.00360 0.00115 0.01315 -0.00489 -0.00556 D3 0.00289 -0.00142 -0.00185 -0.00813 -0.00620 A5 A6 D1 D2 D3 A5 0.01266 A6 0.00000 0.00133 D1 0.00055 -0.00014 0.00377 D2 -0.00062 0.00002 -0.00366 0.00383 D3 0.00127 -0.00008 0.00147 -0.00144 0.00574 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00010 0.00018 0.00053 0.00083 0.00215 Eigenvalues --- 0.10285 0.15201 0.30508 0.53295 0.54576 Eigenvalues --- 0.557731000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-5.11784000D-10. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.31423 0.78399 -0.09822 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00082946 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.46753 -0.00039 0.00000 0.00000 0.00000 9.46753 R2 1.81987 0.00000 -0.00000 0.00000 -0.00000 1.81987 R3 1.82168 -0.00018 0.00022 -0.00024 -0.00002 1.82166 R4 1.82007 -0.00000 0.00000 -0.00000 0.00000 1.82007 R5 1.82007 -0.00000 0.00000 -0.00000 0.00000 1.82007 R6 7.71749 -0.00018 -0.00086 0.00021 -0.00065 7.71684 A1 1.83120 -0.00000 0.00001 0.00000 0.00001 1.83121 A2 1.83673 -0.00000 -0.00003 0.00002 -0.00000 1.83673 A3 2.16475 0.00000 -0.00001 0.00008 0.00007 2.16482 A4 2.16433 -0.00000 -0.00040 -0.00015 -0.00055 2.16379 A5 2.82911 -0.00008 0.00142 0.00004 0.00146 2.83057 A6 3.14134 0.00000 0.00027 0.00015 0.00041 3.14175 D1 1.81874 -0.00000 0.00028 0.00013 0.00041 1.81915 D2 -1.82137 0.00000 -0.00109 0.00001 -0.00109 -1.82246 D3 2.65403 -0.00000 -0.00081 -0.00006 -0.00086 2.65317 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002011 0.001800 NO RMS Displacement 0.000830 0.001200 YES Predicted change in Energy=-5.976918D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.175173 -0.288042 -1.255991 2 8 0 0.184140 0.295403 3.706929 3 1 0 0.974323 0.115893 4.227530 4 1 0 -0.321112 0.931180 4.224757 5 1 0 -0.682657 -1.097100 -1.132209 6 1 0 0.018438 0.022406 -0.364141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.010000 0.000000 3 H 5.617252 0.963140 0.000000 4 H 5.616619 0.963140 1.530638 0.000000 5 H 0.963035 5.109566 5.739664 5.739488 0.000000 6 H 0.963981 4.083577 4.691045 4.690326 1.527991 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.7163739 2.2033626 2.2018150 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.8129943479 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= 78 RedAO= T EigKep= 2.88D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000034 0.000317 0.000290 Rot= 1.000000 -0.000047 -0.000004 -0.000033 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920641719 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0032 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 0.000040760 0.000066030 0.000559972 2 8 -0.000040592 -0.000065835 -0.000558243 3 1 -0.000000523 0.000000484 0.000000356 4 1 0.000000652 -0.000000194 0.000000267 5 1 0.000000022 -0.000000026 -0.000000173 6 1 -0.000000319 -0.000000458 -0.000002178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559972 RMS 0.000188151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384288 RMS 0.000120204 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -7.20D-10 DEPred=-5.98D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.26D-03 DXMaxT set to 4.44D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07898 R2 -0.01490 0.55492 R3 0.11716 -0.00432 0.27081 R4 -0.00192 -0.00265 -0.00046 0.53815 R5 -0.00281 -0.00507 -0.00045 -0.00746 0.53898 R6 -0.05066 0.00118 -0.10737 0.00055 0.00074 A1 0.01498 0.02298 0.02214 0.00254 0.00294 A2 -0.00100 -0.00177 -0.00406 0.02638 0.02755 A3 -0.00014 -0.00192 0.00311 -0.00522 -0.00415 A4 -0.00121 -0.00130 0.00039 -0.00459 -0.00331 A5 -0.02230 0.00048 -0.04788 0.00051 0.00057 A6 -0.00022 -0.00009 -0.00062 0.00005 0.00007 D1 -0.00307 0.00102 -0.00583 -0.00053 -0.00053 D2 0.00309 -0.00101 0.00584 0.00052 0.00052 D3 -0.00318 0.00207 -0.00785 0.00205 0.00143 R6 A1 A2 A3 A4 R6 0.06220 A1 -0.00950 0.15683 A2 0.00278 -0.00071 0.07571 A3 -0.00023 0.00022 -0.02465 0.02806 A4 0.00121 -0.00019 -0.02571 0.02404 0.02332 A5 0.02737 -0.00502 0.00505 -0.00185 -0.00117 A6 0.00026 -0.00000 0.00002 -0.00063 0.00051 D1 0.00332 -0.00129 -0.01287 0.00481 0.00510 D2 -0.00342 0.00120 0.01301 -0.00471 -0.00541 D3 0.00333 -0.00152 -0.00180 -0.00817 -0.00624 A5 A6 D1 D2 D3 A5 0.01309 A6 0.00016 0.00136 D1 0.00044 -0.00013 0.00373 D2 -0.00048 0.00002 -0.00361 0.00377 D3 0.00152 -0.00003 0.00149 -0.00147 0.00577 ITU= 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00010 0.00017 0.00053 0.00076 0.00217 Eigenvalues --- 0.10219 0.15163 0.30590 0.53303 0.54576 Eigenvalues --- 0.557711000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.73D-05 Eigenvector: D1 D2 A3 A4 A6 1 0.69571 0.67428 -0.15994 0.15244 -0.08483 D3 A5 R6 A1 A2 1 -0.07185 0.01144 -0.00498 0.00040 -0.00033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-2.32875616D-10. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.23478 -0.01363 -0.22115 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020105 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.46753 -0.00038 -0.00000 0.00000 0.00000 9.46753 R2 1.81987 -0.00000 0.00000 -0.00000 0.00000 1.81987 R3 1.82166 -0.00018 -0.00007 0.00006 -0.00001 1.82166 R4 1.82007 -0.00000 -0.00000 0.00000 -0.00000 1.82007 R5 1.82007 -0.00000 -0.00000 0.00000 -0.00000 1.82007 R6 7.71684 -0.00018 0.00022 -0.00007 0.00015 7.71699 A1 1.83121 0.00000 -0.00000 0.00000 0.00000 1.83121 A2 1.83673 -0.00000 0.00001 -0.00001 -0.00001 1.83672 A3 2.16482 0.00000 0.00015 -0.00001 0.00014 2.16496 A4 2.16379 -0.00000 -0.00007 0.00004 -0.00003 2.16375 A5 2.83057 -0.00008 -0.00034 0.00002 -0.00032 2.83024 A6 3.14175 -0.00000 0.00014 -0.00011 0.00003 3.14178 D1 1.81915 -0.00000 -0.00033 -0.00010 -0.00043 1.81873 D2 -1.82246 0.00000 -0.00005 -0.00006 -0.00011 -1.82257 D3 2.65317 -0.00000 0.00020 0.00003 0.00023 2.65340 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000443 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-1.917708D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.01 -DE/DX = -0.0004 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.964 -DE/DX = -0.0002 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.0836 -DE/DX = -0.0002 ! ! A1 A(5,1,6) 104.9205 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2366 -DE/DX = 0.0 ! ! A3 A(3,2,6) 124.0351 -DE/DX = 0.0 ! ! A4 A(4,2,6) 123.9758 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 162.1795 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0092 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 104.2299 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -104.419 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 152.0152 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01296687 RMS(Int)= 0.00826455 Iteration 2 RMS(Cart)= 0.00005751 RMS(Int)= 0.00826451 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00826451 Iteration 1 RMS(Cart)= 0.00412083 RMS(Int)= 0.00263615 Iteration 2 RMS(Cart)= 0.00131305 RMS(Int)= 0.00290852 Iteration 3 RMS(Cart)= 0.00041882 RMS(Int)= 0.00309461 Iteration 4 RMS(Cart)= 0.00013364 RMS(Int)= 0.00316193 Iteration 5 RMS(Cart)= 0.00004264 RMS(Int)= 0.00318415 Iteration 6 RMS(Cart)= 0.00001361 RMS(Int)= 0.00319131 Iteration 7 RMS(Cart)= 0.00000434 RMS(Int)= 0.00319360 Iteration 8 RMS(Cart)= 0.00000139 RMS(Int)= 0.00319433 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00319457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.176544 -0.290180 -1.271756 2 8 0 0.186013 0.298487 3.720600 3 1 0 0.976576 0.119343 4.240749 4 1 0 -0.318900 0.934848 4.238043 5 1 0 -0.684482 -1.100271 -1.156894 6 1 0 0.015294 0.017512 -0.363867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.040000 0.000000 3 H 5.646690 0.963140 0.000000 4 H 5.646135 0.963140 1.530789 0.000000 5 H 0.963038 5.148226 5.777639 5.777603 0.000000 6 H 0.977619 4.097678 4.704989 4.704335 1.538836 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.0494213 2.1776118 2.1760658 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.6894674137 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= 78 RedAO= T EigKep= 2.93D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000038 0.000046 -0.001383 Rot= 1.000000 0.000115 -0.000074 -0.000003 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920438245 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 0.002853801 0.004574885 0.012171112 2 8 -0.000046305 -0.000075182 -0.000577283 3 1 -0.000014764 0.000016456 0.000012558 4 1 0.000021102 -0.000006093 0.000012459 5 1 -0.000042525 -0.000067159 0.000416263 6 1 -0.002771309 -0.004442907 -0.012035110 ------------------------------------------------------------------- Cartesian Forces: Max 0.012171112 RMS 0.004409555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009335168 RMS 0.002892546 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 0.07898 R2 -0.01490 0.55492 R3 0.11716 -0.00432 0.27081 R4 -0.00192 -0.00265 -0.00046 0.53815 R5 -0.00281 -0.00507 -0.00045 -0.00746 0.53898 R6 -0.05066 0.00118 -0.10737 0.00055 0.00074 A1 0.01498 0.02298 0.02214 0.00254 0.00294 A2 -0.00100 -0.00177 -0.00406 0.02638 0.02755 A3 -0.00014 -0.00192 0.00311 -0.00522 -0.00415 A4 -0.00121 -0.00130 0.00039 -0.00459 -0.00331 A5 -0.02230 0.00048 -0.04788 0.00051 0.00057 A6 -0.00022 -0.00009 -0.00062 0.00005 0.00007 D1 -0.00307 0.00102 -0.00583 -0.00053 -0.00053 D2 0.00309 -0.00101 0.00584 0.00052 0.00052 D3 -0.00318 0.00207 -0.00785 0.00205 0.00143 R6 A1 A2 A3 A4 R6 0.06220 A1 -0.00950 0.15683 A2 0.00278 -0.00071 0.07571 A3 -0.00023 0.00022 -0.02465 0.02806 A4 0.00121 -0.00019 -0.02571 0.02404 0.02332 A5 0.02737 -0.00502 0.00505 -0.00185 -0.00117 A6 0.00026 -0.00000 0.00002 -0.00063 0.00051 D1 0.00332 -0.00129 -0.01287 0.00481 0.00510 D2 -0.00342 0.00120 0.01301 -0.00471 -0.00541 D3 0.00333 -0.00152 -0.00180 -0.00817 -0.00624 A5 A6 D1 D2 D3 A5 0.01309 A6 0.00016 0.00136 D1 0.00044 -0.00013 0.00373 D2 -0.00048 0.00002 -0.00361 0.00377 D3 0.00152 -0.00003 0.00149 -0.00147 0.00577 ITU= 0 Eigenvalues --- 0.00010 0.00017 0.00053 0.00076 0.00217 Eigenvalues --- 0.10219 0.15162 0.30537 0.53303 0.54576 Eigenvalues --- 0.557701000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.21647711D-04 EMin= 9.73340627D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02726045 RMS(Int)= 0.00062062 Iteration 2 RMS(Cart)= 0.00056046 RMS(Int)= 0.00021101 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00021101 Iteration 1 RMS(Cart)= 0.00010615 RMS(Int)= 0.00006575 Iteration 2 RMS(Cart)= 0.00003347 RMS(Int)= 0.00007250 Iteration 3 RMS(Cart)= 0.00001055 RMS(Int)= 0.00007706 Iteration 4 RMS(Cart)= 0.00000333 RMS(Int)= 0.00007868 Iteration 5 RMS(Cart)= 0.00000105 RMS(Int)= 0.00007921 Iteration 6 RMS(Cart)= 0.00000033 RMS(Int)= 0.00007938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.52422 -0.00445 0.00000 0.00000 0.00000 9.52422 R2 1.81988 0.00013 0.00000 0.00000 0.00000 1.81988 R3 1.84743 -0.00934 0.00000 -0.02452 -0.02388 1.82355 R4 1.82007 -0.00001 0.00000 -0.00001 -0.00001 1.82006 R5 1.82007 -0.00001 0.00000 -0.00002 -0.00002 1.82005 R6 7.74349 0.00388 0.00000 0.04435 0.04501 7.78850 A1 1.83122 -0.00073 0.00000 -0.00010 -0.00010 1.83111 A2 1.83698 0.00006 0.00000 -0.00081 -0.00086 1.83612 A3 2.16489 -0.00001 0.00000 -0.00080 -0.00088 2.16401 A4 2.16395 0.00008 0.00000 0.01074 0.01069 2.17463 A5 2.84193 0.00167 0.00000 -0.04619 -0.04587 2.79606 A6 3.14178 -0.00000 0.00000 -0.01647 -0.01647 3.12531 D1 1.81938 0.00022 0.00000 -0.01269 -0.01264 1.80673 D2 -1.82322 -0.00022 0.00000 0.01936 0.01932 -1.80390 D3 2.65412 0.00025 0.00000 0.01655 0.01663 2.67075 Item Value Threshold Converged? Maximum Force 0.007310 0.000450 NO RMS Force 0.002625 0.000300 NO Maximum Displacement 0.067421 0.001800 NO RMS Displacement 0.027055 0.001200 NO Predicted change in Energy=-1.614442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.176235 -0.300252 -1.274852 2 8 0 0.185457 0.302889 3.715839 3 1 0 0.972439 0.111365 4.237000 4 1 0 -0.321149 0.928872 4.244153 5 1 0 -0.685860 -1.102825 -1.121216 6 1 0 0.023307 0.039689 -0.394048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.040000 0.000000 3 H 5.645298 0.963136 0.000000 4 H 5.656073 0.963130 1.530273 0.000000 5 H 0.963040 5.111979 5.738875 5.748738 0.000000 6 H 0.964983 4.121497 4.727853 4.735209 1.528734 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.9359892 2.1781224 2.1766901 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.7471394139 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= 78 RedAO= T EigKep= 2.90D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000734 -0.009165 -0.005186 Rot= 0.999999 0.001081 0.000181 0.000864 Ang= 0.16 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920608754 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0032 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 0.000270408 0.000485847 0.001438789 2 8 -0.000025136 -0.000042028 -0.000495289 3 1 0.000033120 -0.000035898 -0.000024797 4 1 -0.000048191 0.000017136 -0.000020199 5 1 -0.000001560 -0.000009240 0.000036545 6 1 -0.000228641 -0.000415817 -0.000935050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438789 RMS 0.000455457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910103 RMS 0.000298926 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= -1.71D-04 DEPred=-1.61D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.68D-02 DXNew= 7.4671D-01 2.3037D-01 Trust test= 1.06D+00 RLast= 7.68D-02 DXMaxT set to 4.44D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07553 R2 -0.01473 0.55491 R3 0.10905 -0.00392 0.25179 R4 -0.00165 -0.00266 0.00012 0.53816 R5 -0.00249 -0.00508 0.00026 -0.00745 0.53898 R6 -0.04640 0.00098 -0.09743 0.00029 0.00043 A1 0.01423 0.02301 0.02039 0.00259 0.00299 A2 -0.00022 -0.00179 -0.00232 0.02638 0.02755 A3 -0.00073 -0.00190 0.00178 -0.00522 -0.00415 A4 -0.00161 -0.00129 -0.00050 -0.00459 -0.00332 A5 -0.01979 0.00037 -0.04209 0.00041 0.00044 A6 0.00009 -0.00009 0.00007 0.00005 0.00007 D1 -0.00278 0.00100 -0.00515 -0.00055 -0.00055 D2 0.00276 -0.00099 0.00508 0.00054 0.00054 D3 -0.00271 0.00205 -0.00679 0.00204 0.00141 R6 A1 A2 A3 A4 R6 0.05712 A1 -0.00860 0.15667 A2 0.00200 -0.00057 0.07570 A3 0.00036 0.00011 -0.02464 0.02806 A4 0.00160 -0.00026 -0.02572 0.02406 0.02334 A5 0.02451 -0.00451 0.00471 -0.00160 -0.00103 A6 -0.00005 0.00006 0.00002 -0.00064 0.00051 D1 0.00298 -0.00123 -0.01291 0.00484 0.00513 D2 -0.00304 0.00113 0.01305 -0.00474 -0.00543 D3 0.00282 -0.00143 -0.00185 -0.00813 -0.00622 A5 A6 D1 D2 D3 A5 0.01157 A6 0.00003 0.00136 D1 0.00025 -0.00015 0.00371 D2 -0.00027 0.00004 -0.00359 0.00375 D3 0.00126 -0.00005 0.00146 -0.00143 0.00573 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00017 0.00053 0.00079 0.00217 Eigenvalues --- 0.10226 0.15148 0.28275 0.53302 0.54576 Eigenvalues --- 0.557701000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.39937994D-06 EMin= 9.73468699D-05 Quartic linear search produced a step of 0.08014. Iteration 1 RMS(Cart)= 0.02871785 RMS(Int)= 0.00077572 Iteration 2 RMS(Cart)= 0.00058187 RMS(Int)= 0.00033433 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00033433 Iteration 1 RMS(Cart)= 0.00016283 RMS(Int)= 0.00010516 Iteration 2 RMS(Cart)= 0.00005213 RMS(Int)= 0.00011605 Iteration 3 RMS(Cart)= 0.00001669 RMS(Int)= 0.00012351 Iteration 4 RMS(Cart)= 0.00000534 RMS(Int)= 0.00012622 Iteration 5 RMS(Cart)= 0.00000171 RMS(Int)= 0.00012712 Iteration 6 RMS(Cart)= 0.00000055 RMS(Int)= 0.00012741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.52422 -0.00069 0.00000 0.00000 -0.00000 9.52422 R2 1.81988 0.00001 0.00000 -0.00002 -0.00002 1.81986 R3 1.82355 -0.00091 -0.00191 -0.00137 -0.00226 1.82129 R4 1.82006 0.00002 -0.00000 0.00000 0.00000 1.82007 R5 1.82005 0.00003 -0.00000 0.00002 0.00002 1.82007 R6 7.78850 0.00014 0.00361 -0.02706 -0.02240 7.76610 A1 1.83111 -0.00006 -0.00001 0.00033 0.00032 1.83143 A2 1.83612 0.00007 -0.00007 0.00070 0.00050 1.83662 A3 2.16401 -0.00003 -0.00007 0.00157 0.00135 2.16537 A4 2.17463 -0.00002 0.00086 -0.01486 -0.01413 2.16051 A5 2.79606 0.00009 -0.00368 0.05555 0.05233 2.84839 A6 3.12531 0.00002 -0.00132 0.02147 0.02014 3.14546 D1 1.80673 0.00001 -0.00101 0.01987 0.01885 1.82558 D2 -1.80390 -0.00001 0.00155 -0.02526 -0.02370 -1.82760 D3 2.67075 0.00002 0.00133 -0.02399 -0.02260 2.64816 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.071977 0.001800 NO RMS Displacement 0.028943 0.001200 NO Predicted change in Energy=-2.434183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.175917 -0.287137 -1.268787 2 8 0 0.185939 0.296450 3.724217 3 1 0 0.977600 0.121838 4.244232 4 1 0 -0.318586 0.935796 4.238343 5 1 0 -0.683893 -1.097940 -1.159305 6 1 0 0.012816 0.010731 -0.371825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.040000 0.000000 3 H 5.647233 0.963137 0.000000 4 H 5.643084 0.963138 1.530575 0.000000 5 H 0.963030 5.152642 5.783306 5.779631 0.000000 6 H 0.963787 4.109643 4.717111 4.713728 1.527966 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.2259472 2.1771689 2.1756142 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.7501506398 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= 78 RedAO= T EigKep= 2.88D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000280 0.011657 0.009566 Rot= 0.999998 -0.001449 -0.000160 -0.001068 Ang= -0.21 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920609983 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0032 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 -0.000000685 -0.000004620 0.000385591 2 8 -0.000040079 -0.000064896 -0.000538769 3 1 0.000005221 -0.000004218 -0.000002612 4 1 -0.000005774 0.000003037 -0.000002307 5 1 0.000000018 0.000000705 -0.000002983 6 1 0.000041300 0.000069992 0.000161080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538769 RMS 0.000162865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320309 RMS 0.000106615 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-06 DEPred=-2.43D-06 R= 5.05D-01 TightC=F SS= 1.41D+00 RLast= 7.27D-02 DXNew= 7.4671D-01 2.1800D-01 Trust test= 5.05D-01 RLast= 7.27D-02 DXMaxT set to 4.44D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08003 R2 -0.01485 0.55491 R3 0.12011 -0.00421 0.27891 R4 -0.00136 -0.00268 0.00080 0.53811 R5 -0.00217 -0.00510 0.00099 -0.00750 0.53893 R6 -0.05178 0.00114 -0.11056 0.00004 0.00016 A1 0.01485 0.02300 0.02194 0.00266 0.00307 A2 0.00040 -0.00183 -0.00095 0.02626 0.02740 A3 -0.00146 -0.00186 0.00011 -0.00514 -0.00405 A4 -0.00229 -0.00125 -0.00209 -0.00453 -0.00325 A5 -0.02304 0.00047 -0.04998 0.00028 0.00031 A6 0.00001 -0.00010 -0.00014 0.00002 0.00004 D1 -0.00362 0.00104 -0.00715 -0.00052 -0.00052 D2 0.00362 -0.00103 0.00713 0.00051 0.00051 D3 -0.00307 0.00206 -0.00766 0.00201 0.00138 R6 A1 A2 A3 A4 R6 0.06338 A1 -0.00939 0.15674 A2 0.00154 -0.00041 0.07533 A3 0.00101 -0.00005 -0.02439 0.02790 A4 0.00223 -0.00040 -0.02553 0.02394 0.02326 A5 0.02823 -0.00500 0.00450 -0.00127 -0.00069 A6 0.00008 0.00005 -0.00005 -0.00058 0.00056 D1 0.00385 -0.00138 -0.01282 0.00481 0.00512 D2 -0.00393 0.00129 0.01295 -0.00470 -0.00542 D3 0.00325 -0.00147 -0.00191 -0.00806 -0.00616 A5 A6 D1 D2 D3 A5 0.01376 A6 0.00011 0.00135 D1 0.00074 -0.00011 0.00376 D2 -0.00077 0.00000 -0.00364 0.00380 D3 0.00151 -0.00005 0.00153 -0.00150 0.00576 ITU= 1 1 0 Eigenvalues --- 0.00010 0.00019 0.00054 0.00084 0.00215 Eigenvalues --- 0.10171 0.15182 0.31358 0.53286 0.54576 Eigenvalues --- 0.557721000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.74D-05 Eigenvector: D1 D2 A3 A4 A6 1 0.70058 0.66865 -0.16107 0.14986 -0.08335 D3 A5 R6 A1 A2 1 -0.07926 0.01955 -0.00853 0.00044 -0.00030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.87571174D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.58077 0.41923 Iteration 1 RMS(Cart)= 0.01295245 RMS(Int)= 0.00015694 Iteration 2 RMS(Cart)= 0.00011773 RMS(Int)= 0.00007223 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007223 Iteration 1 RMS(Cart)= 0.00003533 RMS(Int)= 0.00002239 Iteration 2 RMS(Cart)= 0.00001123 RMS(Int)= 0.00002470 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00002627 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00002683 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.52422 -0.00032 0.00000 0.00000 0.00000 9.52422 R2 1.81986 -0.00000 0.00001 0.00001 0.00002 1.81988 R3 1.82129 -0.00004 0.00095 -0.00062 0.00011 1.82141 R4 1.82007 0.00000 -0.00000 0.00000 0.00000 1.82007 R5 1.82007 0.00000 -0.00001 0.00001 0.00000 1.82007 R6 7.76610 -0.00023 0.00939 0.00148 0.01064 7.77674 A1 1.83143 0.00001 -0.00013 -0.00004 -0.00018 1.83126 A2 1.83662 0.00000 -0.00021 0.00030 0.00012 1.83674 A3 2.16537 -0.00000 -0.00057 0.00211 0.00158 2.16695 A4 2.16051 -0.00001 0.00592 -0.00227 0.00368 2.16419 A5 2.84839 -0.00012 -0.02194 -0.00200 -0.02404 2.82435 A6 3.14546 -0.00000 -0.00844 0.00622 -0.00222 3.14323 D1 1.82558 -0.00001 -0.00790 -0.00303 -0.01093 1.81465 D2 -1.82760 0.00001 0.00994 -0.00216 0.00778 -1.81983 D3 2.64816 -0.00001 0.00947 0.00106 0.01051 2.65867 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.033261 0.001800 NO RMS Displacement 0.012976 0.001200 NO Predicted change in Energy=-1.699207D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.178189 -0.291643 -1.271513 2 8 0 0.186570 0.298629 3.720494 3 1 0 0.975151 0.117395 4.242921 4 1 0 -0.320237 0.932769 4.238808 5 1 0 -0.684495 -1.100498 -1.141704 6 1 0 0.019159 0.023086 -0.382131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.040000 0.000000 3 H 5.648582 0.963138 0.000000 4 H 5.646504 0.963139 1.530648 0.000000 5 H 0.963038 5.133934 5.764709 5.763400 0.000000 6 H 0.963847 4.115275 4.723761 4.721842 1.527914 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.5893531 2.1776262 2.1761250 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.7509751206 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= 78 RedAO= T EigKep= 2.89D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002040 -0.003911 -0.004258 Rot= 1.000000 0.000472 -0.000190 0.000096 Ang= 0.06 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920610239 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0032 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 0.000016530 0.000024624 0.000446530 2 8 -0.000040649 -0.000065943 -0.000547389 3 1 -0.000002601 0.000002957 0.000002679 4 1 0.000003771 -0.000001104 0.000002683 5 1 0.000000102 0.000000833 -0.000003545 6 1 0.000022847 0.000038634 0.000099042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547389 RMS 0.000169605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339744 RMS 0.000108320 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.56D-07 DEPred=-1.70D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 3.17D-02 DXMaxT set to 4.44D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08013 R2 -0.01484 0.55491 R3 0.11975 -0.00418 0.27658 R4 -0.00135 -0.00267 0.00077 0.53811 R5 -0.00214 -0.00510 0.00102 -0.00751 0.53891 R6 -0.05157 0.00113 -0.10941 0.00012 0.00023 A1 0.01495 0.02299 0.02209 0.00263 0.00304 A2 0.00046 -0.00182 -0.00079 0.02629 0.02741 A3 -0.00133 -0.00187 0.00036 -0.00515 -0.00405 A4 -0.00218 -0.00126 -0.00184 -0.00455 -0.00326 A5 -0.02225 0.00043 -0.04763 0.00025 0.00027 A6 0.00019 -0.00011 0.00032 -0.00000 0.00001 D1 -0.00344 0.00103 -0.00668 -0.00050 -0.00049 D2 0.00344 -0.00103 0.00666 0.00048 0.00047 D3 -0.00299 0.00206 -0.00739 0.00201 0.00138 R6 A1 A2 A3 A4 R6 0.06276 A1 -0.00947 0.15681 A2 0.00165 -0.00051 0.07544 A3 0.00080 0.00003 -0.02442 0.02790 A4 0.00204 -0.00032 -0.02560 0.02396 0.02330 A5 0.02714 -0.00488 0.00423 -0.00116 -0.00062 A6 -0.00009 0.00009 -0.00014 -0.00052 0.00060 D1 0.00359 -0.00135 -0.01278 0.00478 0.00510 D2 -0.00367 0.00126 0.01289 -0.00466 -0.00539 D3 0.00313 -0.00147 -0.00194 -0.00805 -0.00615 A5 A6 D1 D2 D3 A5 0.01269 A6 -0.00005 0.00132 D1 0.00059 -0.00010 0.00371 D2 -0.00062 -0.00001 -0.00359 0.00375 D3 0.00134 -0.00008 0.00151 -0.00148 0.00573 ITU= 0 1 1 0 Eigenvalues --- 0.00010 0.00016 0.00051 0.00073 0.00212 Eigenvalues --- 0.10177 0.15178 0.31116 0.53285 0.54576 Eigenvalues --- 0.557721000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.79D-05 Eigenvector: D1 D2 A3 A4 A6 1 0.69854 0.67125 -0.16098 0.15052 -0.08315 D3 A5 R6 A1 R3 1 -0.07680 0.00814 -0.00372 0.00035 -0.00017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.91573056D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.65815 0.24024 0.10161 Iteration 1 RMS(Cart)= 0.00164152 RMS(Int)= 0.00002472 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00002462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002462 Iteration 1 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000771 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000851 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000905 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.52422 -0.00034 -0.00000 0.00000 0.00000 9.52422 R2 1.81988 -0.00000 -0.00000 0.00000 -0.00000 1.81988 R3 1.82141 -0.00009 0.00019 0.00001 0.00013 1.82154 R4 1.82007 -0.00000 -0.00000 0.00000 0.00000 1.82007 R5 1.82007 -0.00000 -0.00000 0.00000 0.00000 1.82007 R6 7.77674 -0.00021 -0.00136 -0.00005 -0.00149 7.77525 A1 1.83126 0.00001 0.00003 -0.00001 0.00002 1.83127 A2 1.83674 -0.00001 -0.00009 0.00004 -0.00005 1.83670 A3 2.16695 0.00000 -0.00068 -0.00016 -0.00082 2.16612 A4 2.16419 0.00000 0.00018 0.00018 0.00037 2.16456 A5 2.82435 -0.00009 0.00290 0.00008 0.00294 2.82729 A6 3.14323 -0.00000 -0.00129 0.00014 -0.00115 3.14208 D1 1.81465 -0.00001 0.00182 -0.00013 0.00170 1.81635 D2 -1.81983 0.00001 -0.00025 0.00002 -0.00023 -1.82006 D3 2.65867 -0.00001 -0.00130 0.00007 -0.00123 2.65744 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004105 0.001800 NO RMS Displacement 0.001633 0.001200 NO Predicted change in Energy=-6.487415D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.177450 -0.291399 -1.271218 2 8 0 0.186270 0.298609 3.720896 3 1 0 0.975473 0.117814 4.242536 4 1 0 -0.319941 0.933102 4.239361 5 1 0 -0.684514 -1.100170 -1.143876 6 1 0 0.018121 0.021782 -0.380823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.040000 0.000000 3 H 5.647846 0.963139 0.000000 4 H 5.646786 0.963139 1.530622 0.000000 5 H 0.963037 5.136230 5.766496 5.765965 0.000000 6 H 0.963916 4.114487 4.722414 4.721323 1.527979 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.6797422 2.1775661 2.1760582 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.7505181208 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= 78 RedAO= T EigKep= 2.89D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000707 0.000210 0.000460 Rot= 1.000000 -0.000012 0.000083 0.000076 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920610247 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0032 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 0.000030174 0.000048529 0.000506999 2 8 -0.000039786 -0.000064474 -0.000543046 3 1 -0.000000461 0.000000365 0.000000367 4 1 0.000000526 -0.000000191 0.000000399 5 1 0.000000095 0.000000221 -0.000001330 6 1 0.000009452 0.000015551 0.000036612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543046 RMS 0.000176797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361032 RMS 0.000113189 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.72D-09 DEPred=-6.49D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.18D-03 DXMaxT set to 4.44D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07610 R2 -0.01477 0.55491 R3 0.11132 -0.00406 0.25912 R4 -0.00148 -0.00267 0.00042 0.53813 R5 -0.00233 -0.00509 0.00052 -0.00750 0.53891 R6 -0.04635 0.00104 -0.09833 0.00030 0.00049 A1 0.01394 0.02301 0.01999 0.00258 0.00299 A2 -0.00025 -0.00177 -0.00266 0.02640 0.02753 A3 -0.00071 -0.00191 0.00189 -0.00521 -0.00412 A4 -0.00160 -0.00130 -0.00043 -0.00461 -0.00333 A5 -0.02046 0.00040 -0.04387 0.00032 0.00037 A6 0.00005 -0.00010 -0.00003 -0.00001 0.00000 D1 -0.00298 0.00102 -0.00564 -0.00048 -0.00047 D2 0.00306 -0.00102 0.00581 0.00045 0.00043 D3 -0.00290 0.00206 -0.00723 0.00203 0.00141 R6 A1 A2 A3 A4 R6 0.05620 A1 -0.00829 0.15661 A2 0.00225 -0.00067 0.07589 A3 0.00022 0.00017 -0.02466 0.02802 A4 0.00151 -0.00019 -0.02581 0.02407 0.02338 A5 0.02484 -0.00445 0.00454 -0.00142 -0.00086 A6 0.00003 0.00007 -0.00011 -0.00053 0.00058 D1 0.00304 -0.00126 -0.01277 0.00476 0.00508 D2 -0.00320 0.00119 0.01284 -0.00462 -0.00535 D3 0.00296 -0.00144 -0.00186 -0.00811 -0.00620 A5 A6 D1 D2 D3 A5 0.01189 A6 0.00001 0.00132 D1 0.00038 -0.00009 0.00366 D2 -0.00044 -0.00003 -0.00354 0.00370 D3 0.00129 -0.00006 0.00148 -0.00146 0.00573 ITU= 0 0 1 1 0 Eigenvalues --- 0.00010 0.00015 0.00051 0.00069 0.00212 Eigenvalues --- 0.10233 0.15172 0.28624 0.53291 0.54576 Eigenvalues --- 0.557711000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.85D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.70335 0.66651 -0.16137 0.14721 -0.08346 A6 A5 R6 R3 A1 1 -0.07846 0.01396 -0.00600 -0.00047 0.00038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.60931324D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.28221 -0.02857 -0.25364 0.00000 Iteration 1 RMS(Cart)= 0.00265091 RMS(Int)= 0.00001607 Iteration 2 RMS(Cart)= 0.00000497 RMS(Int)= 0.00001495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001495 Iteration 1 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.52422 -0.00036 0.00000 0.00000 -0.00000 9.52422 R2 1.81988 -0.00000 0.00000 -0.00000 0.00000 1.81988 R3 1.82154 -0.00014 0.00007 0.00001 0.00012 1.82165 R4 1.82007 -0.00000 0.00000 -0.00000 0.00000 1.82007 R5 1.82007 -0.00000 0.00000 -0.00000 0.00000 1.82007 R6 7.77525 -0.00019 0.00228 -0.00023 0.00210 7.77735 A1 1.83127 0.00000 -0.00004 0.00001 -0.00003 1.83125 A2 1.83670 -0.00000 0.00002 -0.00004 -0.00002 1.83667 A3 2.16612 0.00000 0.00017 0.00028 0.00044 2.16657 A4 2.16456 -0.00000 0.00104 0.00010 0.00113 2.16569 A5 2.82729 -0.00009 -0.00527 0.00048 -0.00477 2.82252 A6 3.14208 -0.00000 -0.00089 0.00030 -0.00059 3.14149 D1 1.81635 -0.00001 -0.00229 -0.00008 -0.00237 1.81397 D2 -1.82006 0.00001 0.00191 0.00064 0.00255 -1.81751 D3 2.65744 -0.00001 0.00232 0.00075 0.00307 2.66050 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006598 0.001800 NO RMS Displacement 0.002645 0.001200 NO Predicted change in Energy=-5.660776D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.177825 -0.292406 -1.271815 2 8 0 0.186524 0.299313 3.720050 3 1 0 0.974957 0.116914 4.242296 4 1 0 -0.320373 0.932310 4.239671 5 1 0 -0.684764 -1.100602 -1.140385 6 1 0 0.019439 0.024209 -0.382943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.039999 0.000000 3 H 5.648174 0.963139 0.000000 4 H 5.647719 0.963139 1.530607 0.000000 5 H 0.963038 5.132517 5.762836 5.762857 0.000000 6 H 0.963977 4.115598 4.723817 4.723207 1.528012 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.5894408 2.1776402 2.1761407 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.7504087153 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= 78 RedAO= T EigKep= 2.89D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000272 -0.000808 -0.000953 Rot= 1.000000 0.000121 -0.000038 0.000037 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920610251 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0032 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 0.000045084 0.000073198 0.000562043 2 8 -0.000039000 -0.000063168 -0.000540000 3 1 0.000000665 -0.000001031 -0.000000923 4 1 -0.000001233 0.000000175 -0.000001001 5 1 -0.000000045 -0.000000120 0.000000723 6 1 -0.000005471 -0.000009054 -0.000020841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562043 RMS 0.000185734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380162 RMS 0.000118937 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.07D-09 DEPred=-5.66D-09 R= 7.19D-01 Trust test= 7.19D-01 RLast= 7.11D-03 DXMaxT set to 4.44D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07725 R2 -0.01472 0.55491 R3 0.11397 -0.00397 0.26534 R4 -0.00122 -0.00268 0.00093 0.53810 R5 -0.00186 -0.00511 0.00150 -0.00754 0.53885 R6 -0.04926 0.00107 -0.10501 0.00015 0.00016 A1 0.01418 0.02301 0.02056 0.00262 0.00307 A2 -0.00070 -0.00176 -0.00394 0.02639 0.02749 A3 0.00026 -0.00194 0.00425 -0.00522 -0.00412 A4 -0.00078 -0.00133 0.00158 -0.00465 -0.00335 A5 -0.02224 0.00043 -0.04800 0.00027 0.00023 A6 0.00032 -0.00011 0.00055 -0.00003 -0.00003 D1 -0.00313 0.00103 -0.00594 -0.00046 -0.00044 D2 0.00311 -0.00103 0.00590 0.00043 0.00040 D3 -0.00346 0.00208 -0.00854 0.00204 0.00140 R6 A1 A2 A3 A4 R6 0.06073 A1 -0.00888 0.15668 A2 0.00304 -0.00077 0.07626 A3 -0.00092 0.00036 -0.02497 0.02821 A4 0.00058 -0.00003 -0.02609 0.02423 0.02352 A5 0.02737 -0.00479 0.00505 -0.00206 -0.00137 A6 -0.00020 0.00013 -0.00013 -0.00055 0.00056 D1 0.00322 -0.00130 -0.01271 0.00469 0.00503 D2 -0.00328 0.00121 0.01277 -0.00455 -0.00530 D3 0.00364 -0.00155 -0.00172 -0.00822 -0.00630 A5 A6 D1 D2 D3 A5 0.01333 A6 -0.00008 0.00129 D1 0.00047 -0.00009 0.00365 D2 -0.00049 -0.00003 -0.00352 0.00367 D3 0.00167 -0.00006 0.00151 -0.00148 0.00581 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00010 0.00016 0.00051 0.00074 0.00210 Eigenvalues --- 0.10288 0.15186 0.30049 0.53282 0.54576 Eigenvalues --- 0.557711000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.87D-05 Eigenvector: D1 D2 A3 A4 A6 1 0.69953 0.67113 -0.16049 0.14908 -0.07854 D3 A5 R6 A1 A2 1 -0.07769 0.00674 -0.00317 0.00032 0.00029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.19548069D-09. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.57601 0.50194 -0.10018 0.02223 0.00000 Iteration 1 RMS(Cart)= 0.00153155 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.52422 -0.00038 0.00000 0.00000 0.00000 9.52422 R2 1.81988 0.00000 -0.00000 0.00000 -0.00000 1.81988 R3 1.82165 -0.00018 -0.00004 0.00000 -0.00005 1.82161 R4 1.82007 0.00000 -0.00000 -0.00000 -0.00000 1.82007 R5 1.82007 0.00000 -0.00000 -0.00000 -0.00000 1.82007 R6 7.77735 -0.00017 -0.00124 -0.00001 -0.00125 7.77610 A1 1.83125 -0.00000 0.00002 -0.00000 0.00002 1.83126 A2 1.83667 0.00000 0.00000 0.00001 0.00002 1.83669 A3 2.16657 -0.00000 -0.00029 -0.00002 -0.00031 2.16626 A4 2.16569 -0.00000 -0.00053 0.00002 -0.00051 2.16518 A5 2.82252 -0.00008 0.00279 0.00001 0.00280 2.82532 A6 3.14149 0.00000 0.00021 -0.00001 0.00020 3.14170 D1 1.81397 -0.00000 0.00138 -0.00004 0.00134 1.81531 D2 -1.81751 0.00000 -0.00127 -0.00003 -0.00130 -1.81881 D3 2.66050 -0.00000 -0.00163 0.00001 -0.00162 2.65888 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003871 0.001800 NO RMS Displacement 0.001531 0.001200 NO Predicted change in Energy=-3.630694D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.177556 -0.291856 -1.271479 2 8 0 0.186372 0.298975 3.720523 3 1 0 0.975255 0.117411 4.242381 4 1 0 -0.320125 0.932749 4.239588 5 1 0 -0.684636 -1.100348 -1.142433 6 1 0 0.018648 0.022807 -0.381706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.040001 0.000000 3 H 5.647931 0.963139 0.000000 4 H 5.647286 0.963139 1.530618 0.000000 5 H 0.963038 5.134696 5.764928 5.764764 0.000000 6 H 0.963952 4.114934 4.722947 4.722195 1.528002 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.6488849 2.1775933 2.1760883 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.7504118608 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= 78 RedAO= T EigKep= 2.89D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000216 0.000453 0.000535 Rot= 1.000000 -0.000062 0.000028 -0.000011 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920610251 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0032 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 0.000038746 0.000062782 0.000539804 2 8 -0.000039616 -0.000064237 -0.000542233 3 1 -0.000000074 0.000000020 0.000000065 4 1 0.000000020 0.000000010 0.000000033 5 1 0.000000035 0.000000033 -0.000000099 6 1 0.000000889 0.000001393 0.000002430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542233 RMS 0.000182049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372479 RMS 0.000116466 Search for a local minimum. Step number 7 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.89D-10 DEPred=-3.63D-10 R= 7.95D-01 Trust test= 7.95D-01 RLast= 3.99D-03 DXMaxT set to 4.44D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07758 R2 -0.01474 0.55491 R3 0.11477 -0.00402 0.26721 R4 -0.00127 -0.00268 0.00078 0.53808 R5 -0.00194 -0.00511 0.00127 -0.00758 0.53880 R6 -0.04934 0.00110 -0.10524 0.00031 0.00037 A1 0.01416 0.02301 0.02058 0.00260 0.00304 A2 -0.00078 -0.00173 -0.00417 0.02639 0.02747 A3 0.00032 -0.00195 0.00439 -0.00524 -0.00412 A4 -0.00078 -0.00134 0.00159 -0.00467 -0.00337 A5 -0.02240 0.00046 -0.04830 0.00029 0.00027 A6 0.00026 -0.00011 0.00039 -0.00005 -0.00006 D1 -0.00306 0.00103 -0.00581 -0.00043 -0.00040 D2 0.00304 -0.00103 0.00577 0.00039 0.00035 D3 -0.00350 0.00208 -0.00862 0.00205 0.00142 R6 A1 A2 A3 A4 R6 0.06042 A1 -0.00887 0.15669 A2 0.00331 -0.00084 0.07654 A3 -0.00107 0.00041 -0.02512 0.02824 A4 0.00051 0.00000 -0.02627 0.02430 0.02362 A5 0.02741 -0.00481 0.00506 -0.00204 -0.00134 A6 -0.00011 0.00013 -0.00015 -0.00056 0.00055 D1 0.00309 -0.00129 -0.01267 0.00467 0.00502 D2 -0.00315 0.00121 0.01272 -0.00451 -0.00528 D3 0.00365 -0.00157 -0.00170 -0.00820 -0.00628 A5 A6 D1 D2 D3 A5 0.01339 A6 -0.00006 0.00128 D1 0.00046 -0.00008 0.00362 D2 -0.00048 -0.00005 -0.00348 0.00363 D3 0.00166 -0.00005 0.00151 -0.00149 0.00579 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.00010 0.00017 0.00050 0.00071 0.00208 Eigenvalues --- 0.10323 0.15189 0.30160 0.53276 0.54576 Eigenvalues --- 0.557711000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.89D-05 Eigenvector: D1 D2 A3 A4 A6 1 0.69512 0.67655 -0.15904 0.15110 -0.07738 D3 A5 R6 A2 A1 1 -0.07048 0.00259 -0.00126 0.00042 0.00029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.27922138D-10. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.49016 0.50984 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00077527 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000017 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 9.52422 -0.00037 -0.00000 0.00000 -0.00000 9.52422 R2 1.81988 -0.00000 0.00000 -0.00000 0.00000 1.81988 R3 1.82161 -0.00017 0.00002 -0.00002 0.00000 1.82161 R4 1.82007 -0.00000 0.00000 -0.00000 0.00000 1.82007 R5 1.82007 -0.00000 0.00000 -0.00000 0.00000 1.82007 R6 7.77610 -0.00017 0.00064 0.00001 0.00065 7.77675 A1 1.83126 0.00000 -0.00001 0.00000 -0.00001 1.83125 A2 1.83669 -0.00000 -0.00001 0.00001 -0.00000 1.83669 A3 2.16626 0.00000 0.00016 0.00001 0.00017 2.16643 A4 2.16518 -0.00000 0.00026 -0.00001 0.00025 2.16542 A5 2.82532 -0.00008 -0.00143 0.00001 -0.00141 2.82391 A6 3.14170 -0.00000 -0.00010 0.00006 -0.00005 3.14165 D1 1.81531 -0.00000 -0.00068 0.00005 -0.00063 1.81468 D2 -1.81881 0.00000 0.00066 0.00006 0.00073 -1.81808 D3 2.65888 -0.00000 0.00083 0.00002 0.00084 2.65972 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001960 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-8.683630D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.04 -DE/DX = -0.0004 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.964 -DE/DX = -0.0002 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.1149 -DE/DX = -0.0002 ! ! A1 A(5,1,6) 104.9236 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2347 -DE/DX = 0.0 ! ! A3 A(3,2,6) 124.1175 -DE/DX = 0.0 ! ! A4 A(4,2,6) 124.0554 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 161.8788 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0059 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 104.0097 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -104.2101 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 152.3426 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01302848 RMS(Int)= 0.00825637 Iteration 2 RMS(Cart)= 0.00005851 RMS(Int)= 0.00825632 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00825632 Iteration 1 RMS(Cart)= 0.00413267 RMS(Int)= 0.00262879 Iteration 2 RMS(Cart)= 0.00131432 RMS(Int)= 0.00290015 Iteration 3 RMS(Cart)= 0.00041844 RMS(Int)= 0.00308517 Iteration 4 RMS(Cart)= 0.00013327 RMS(Int)= 0.00315197 Iteration 5 RMS(Cart)= 0.00004245 RMS(Int)= 0.00317397 Iteration 6 RMS(Cart)= 0.00001352 RMS(Int)= 0.00318105 Iteration 7 RMS(Cart)= 0.00000431 RMS(Int)= 0.00318331 Iteration 8 RMS(Cart)= 0.00000137 RMS(Int)= 0.00318403 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00318426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.178951 -0.294199 -1.287351 2 8 0 0.188304 0.302214 3.734035 3 1 0 0.977444 0.120760 4.255542 4 1 0 -0.318061 0.936185 4.252988 5 1 0 -0.686643 -1.103575 -1.166492 6 1 0 0.015865 0.018353 -0.381846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.070000 0.000000 3 H 5.677420 0.963139 0.000000 4 H 5.677019 0.963139 1.530771 0.000000 5 H 0.963041 5.172711 5.802296 5.802347 0.000000 6 H 0.977538 4.129260 4.737139 4.736624 1.538802 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.9618466 2.1523029 2.1508010 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.6278258658 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= 78 RedAO= T EigKep= 2.94D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000027 -0.000105 -0.001559 Rot= 1.000000 0.000139 -0.000076 0.000010 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920409029 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 0.002880567 0.004618775 0.012077775 2 8 -0.000045305 -0.000073555 -0.000561462 3 1 -0.000014624 0.000016190 0.000012409 4 1 0.000020806 -0.000006075 0.000012295 5 1 -0.000040939 -0.000064513 0.000415267 6 1 -0.002800505 -0.004490822 -0.011956283 ------------------------------------------------------------------- Cartesian Forces: Max 0.012077775 RMS 0.004390448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009312563 RMS 0.002882706 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 0.07758 R2 -0.01474 0.55491 R3 0.11477 -0.00402 0.26721 R4 -0.00127 -0.00268 0.00078 0.53808 R5 -0.00194 -0.00511 0.00127 -0.00758 0.53880 R6 -0.04934 0.00110 -0.10524 0.00031 0.00037 A1 0.01416 0.02301 0.02058 0.00260 0.00304 A2 -0.00078 -0.00173 -0.00417 0.02639 0.02747 A3 0.00032 -0.00195 0.00439 -0.00524 -0.00412 A4 -0.00078 -0.00134 0.00159 -0.00467 -0.00337 A5 -0.02240 0.00046 -0.04830 0.00029 0.00027 A6 0.00026 -0.00011 0.00039 -0.00005 -0.00006 D1 -0.00306 0.00103 -0.00581 -0.00043 -0.00040 D2 0.00304 -0.00103 0.00577 0.00039 0.00035 D3 -0.00350 0.00208 -0.00862 0.00205 0.00142 R6 A1 A2 A3 A4 R6 0.06042 A1 -0.00887 0.15669 A2 0.00331 -0.00084 0.07654 A3 -0.00107 0.00041 -0.02512 0.02824 A4 0.00051 0.00000 -0.02627 0.02430 0.02362 A5 0.02741 -0.00481 0.00506 -0.00204 -0.00134 A6 -0.00011 0.00013 -0.00015 -0.00056 0.00055 D1 0.00309 -0.00129 -0.01267 0.00467 0.00502 D2 -0.00315 0.00121 0.01272 -0.00451 -0.00528 D3 0.00365 -0.00157 -0.00170 -0.00820 -0.00628 A5 A6 D1 D2 D3 A5 0.01339 A6 -0.00006 0.00128 D1 0.00046 -0.00008 0.00362 D2 -0.00048 -0.00005 -0.00348 0.00363 D3 0.00166 -0.00005 0.00151 -0.00149 0.00579 ITU= 0 Eigenvalues --- 0.00010 0.00017 0.00050 0.00071 0.00208 Eigenvalues --- 0.10323 0.15189 0.30113 0.53276 0.54576 Eigenvalues --- 0.557711000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.26254163D-04 EMin= 9.89014902D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03249242 RMS(Int)= 0.00090072 Iteration 2 RMS(Cart)= 0.00080145 RMS(Int)= 0.00031865 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00031865 Iteration 1 RMS(Cart)= 0.00016345 RMS(Int)= 0.00009978 Iteration 2 RMS(Cart)= 0.00005124 RMS(Int)= 0.00010999 Iteration 3 RMS(Cart)= 0.00001606 RMS(Int)= 0.00011684 Iteration 4 RMS(Cart)= 0.00000504 RMS(Int)= 0.00011927 Iteration 5 RMS(Cart)= 0.00000158 RMS(Int)= 0.00012006 Iteration 6 RMS(Cart)= 0.00000049 RMS(Int)= 0.00012031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.58091 -0.00441 0.00000 0.00000 -0.00000 9.58091 R2 1.81988 0.00013 0.00000 0.00004 0.00004 1.81992 R3 1.84728 -0.00931 0.00000 -0.02494 -0.02398 1.82330 R4 1.82007 -0.00001 0.00000 0.00009 0.00009 1.82015 R5 1.82007 -0.00001 0.00000 0.00011 0.00011 1.82017 R6 7.80317 0.00386 0.00000 0.05056 0.05156 7.85473 A1 1.83126 -0.00073 0.00000 -0.00044 -0.00044 1.83082 A2 1.83695 0.00006 0.00000 -0.00123 -0.00121 1.83574 A3 2.16636 -0.00001 0.00000 0.00646 0.00645 2.17281 A4 2.16562 0.00008 0.00000 -0.00097 -0.00096 2.16466 A5 2.83581 0.00170 0.00000 -0.05805 -0.05753 2.77828 A6 3.14165 -0.00000 0.00000 0.00989 0.00989 3.15153 D1 1.81534 0.00023 0.00000 -0.01143 -0.01136 1.80398 D2 -1.81874 -0.00023 0.00000 0.01205 0.01198 -1.80676 D3 2.66046 0.00025 0.00000 0.01020 0.01029 2.67075 Item Value Threshold Converged? Maximum Force 0.007313 0.000450 NO RMS Force 0.002620 0.000300 NO Maximum Displacement 0.083956 0.001800 NO RMS Displacement 0.032179 0.001200 NO Predicted change in Energy=-1.637915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.187083 -0.301389 -1.290939 2 8 0 0.190008 0.301225 3.728977 3 1 0 0.973231 0.116054 4.258125 4 1 0 -0.323373 0.928504 4.249271 5 1 0 -0.689289 -1.105603 -1.122065 6 1 0 0.034465 0.040947 -0.416493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.070000 0.000000 3 H 5.684426 0.963184 0.000000 4 H 5.676719 0.963195 1.530142 0.000000 5 H 0.963062 5.126883 5.762192 5.755235 0.000000 6 H 0.964849 4.156544 4.768540 4.762894 1.528472 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.1026316 2.1532186 2.1518971 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.6864222920 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= 78 RedAO= T EigKep= 2.91D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.008043 -0.007430 -0.005703 Rot= 1.000000 0.000401 -0.000757 -0.000491 Ang= 0.11 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920578065 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0032 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 0.000277668 0.000414504 0.001349239 2 8 -0.000003028 0.000006782 -0.000395162 3 1 0.000007888 -0.000046486 -0.000061472 4 1 -0.000039928 -0.000019461 -0.000067717 5 1 -0.000004396 -0.000002476 0.000010066 6 1 -0.000238203 -0.000352863 -0.000834955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349239 RMS 0.000416110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000830795 RMS 0.000274727 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= -1.69D-04 DEPred=-1.64D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 7.4671D-01 2.5214D-01 Trust test= 1.03D+00 RLast= 8.40D-02 DXMaxT set to 4.44D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07480 R2 -0.01468 0.55491 R3 0.10794 -0.00388 0.25057 R4 -0.00148 -0.00267 0.00031 0.53808 R5 -0.00227 -0.00510 0.00054 -0.00757 0.53880 R6 -0.04572 0.00102 -0.09654 0.00052 0.00069 A1 0.01401 0.02301 0.02014 0.00256 0.00298 A2 0.00008 -0.00176 -0.00222 0.02639 0.02747 A3 -0.00078 -0.00191 0.00192 -0.00524 -0.00412 A4 -0.00159 -0.00131 -0.00023 -0.00466 -0.00336 A5 -0.01995 0.00039 -0.04254 0.00038 0.00041 A6 0.00008 -0.00011 -0.00002 -0.00005 -0.00006 D1 -0.00284 0.00103 -0.00527 -0.00042 -0.00038 D2 0.00281 -0.00102 0.00521 0.00037 0.00033 D3 -0.00279 0.00206 -0.00698 0.00206 0.00144 R6 A1 A2 A3 A4 R6 0.05597 A1 -0.00857 0.15673 A2 0.00245 -0.00068 0.07654 A3 0.00003 0.00021 -0.02511 0.02823 A4 0.00130 -0.00016 -0.02629 0.02432 0.02366 A5 0.02459 -0.00451 0.00469 -0.00155 -0.00101 A6 0.00007 0.00009 -0.00015 -0.00056 0.00056 D1 0.00281 -0.00127 -0.01273 0.00473 0.00507 D2 -0.00287 0.00119 0.01277 -0.00458 -0.00533 D3 0.00288 -0.00146 -0.00175 -0.00813 -0.00624 A5 A6 D1 D2 D3 A5 0.01178 A6 0.00002 0.00128 D1 0.00028 -0.00007 0.00360 D2 -0.00030 -0.00006 -0.00347 0.00361 D3 0.00127 -0.00004 0.00146 -0.00144 0.00571 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00017 0.00050 0.00076 0.00208 Eigenvalues --- 0.10343 0.15158 0.28208 0.53277 0.54576 Eigenvalues --- 0.557701000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.44238706D-06 EMin= 9.88978389D-05 Quartic linear search produced a step of 0.06929. Iteration 1 RMS(Cart)= 0.02703625 RMS(Int)= 0.00069138 Iteration 2 RMS(Cart)= 0.00051312 RMS(Int)= 0.00031139 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00031139 Iteration 1 RMS(Cart)= 0.00015599 RMS(Int)= 0.00009923 Iteration 2 RMS(Cart)= 0.00004968 RMS(Int)= 0.00010947 Iteration 3 RMS(Cart)= 0.00001582 RMS(Int)= 0.00011645 Iteration 4 RMS(Cart)= 0.00000504 RMS(Int)= 0.00011897 Iteration 5 RMS(Cart)= 0.00000160 RMS(Int)= 0.00011980 Iteration 6 RMS(Cart)= 0.00000051 RMS(Int)= 0.00012007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.58091 -0.00064 -0.00000 0.00000 -0.00000 9.58091 R2 1.81992 0.00001 0.00000 -0.00005 -0.00005 1.81987 R3 1.82330 -0.00083 -0.00166 -0.00165 -0.00235 1.82095 R4 1.82015 -0.00002 0.00001 -0.00009 -0.00008 1.82007 R5 1.82017 -0.00003 0.00001 -0.00010 -0.00010 1.82008 R6 7.85473 0.00011 0.00357 -0.02798 -0.02341 7.83132 A1 1.83082 -0.00002 -0.00003 0.00061 0.00058 1.83140 A2 1.83574 0.00010 -0.00008 0.00082 0.00073 1.83647 A3 2.17281 -0.00004 0.00045 -0.00697 -0.00653 2.16627 A4 2.16466 -0.00004 -0.00007 0.00170 0.00163 2.16629 A5 2.77828 0.00009 -0.00399 0.05535 0.05182 2.83010 A6 3.15153 -0.00001 0.00068 -0.01180 -0.01111 3.14042 D1 1.80398 -0.00000 -0.00079 0.01265 0.01187 1.81584 D2 -1.80676 0.00000 0.00083 -0.01187 -0.01105 -1.81781 D3 2.67075 0.00003 0.00071 -0.01090 -0.01017 2.66058 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.071682 0.001800 NO RMS Displacement 0.027271 0.001200 NO Predicted change in Energy=-2.664867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.178348 -0.294154 -1.285859 2 8 0 0.188024 0.302072 3.735613 3 1 0 0.977116 0.120417 4.257128 4 1 0 -0.318197 0.935631 4.255217 5 1 0 -0.686271 -1.102615 -1.159997 6 1 0 0.015635 0.018387 -0.395226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.070000 0.000000 3 H 5.677295 0.963142 0.000000 4 H 5.677628 0.963144 1.530494 0.000000 5 H 0.963035 5.167643 5.797233 5.797799 0.000000 6 H 0.963607 4.144156 4.751764 4.751779 1.527806 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.8860685 2.1520615 2.1505746 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.6894698465 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= 78 RedAO= T EigKep= 2.89D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.008606 0.007387 0.007752 Rot= 0.999999 -0.000408 0.000827 0.000556 Ang= -0.12 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920579498 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0032 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 -0.000035808 -0.000054620 0.000234857 2 8 -0.000035021 -0.000054041 -0.000504644 3 1 0.000007242 -0.000010622 -0.000011011 4 1 -0.000011761 0.000000955 -0.000011854 5 1 0.000000242 -0.000000380 -0.000008122 6 1 0.000075106 0.000118709 0.000300774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504644 RMS 0.000154392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269935 RMS 0.000104730 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= -1.43D-06 DEPred=-2.66D-06 R= 5.38D-01 TightC=F SS= 1.41D+00 RLast= 6.14D-02 DXNew= 7.4671D-01 1.8432D-01 Trust test= 5.38D-01 RLast= 6.14D-02 DXMaxT set to 4.44D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08435 R2 -0.01491 0.55491 R3 0.13062 -0.00444 0.30439 R4 -0.00126 -0.00268 0.00081 0.53807 R5 -0.00216 -0.00511 0.00077 -0.00760 0.53876 R6 -0.05700 0.00129 -0.12334 0.00021 0.00044 A1 0.01573 0.02297 0.02425 0.00263 0.00307 A2 0.00097 -0.00176 -0.00007 0.02652 0.02771 A3 -0.00223 -0.00189 -0.00156 -0.00536 -0.00432 A4 -0.00335 -0.00128 -0.00443 -0.00479 -0.00356 A5 -0.02620 0.00054 -0.05737 0.00022 0.00030 A6 0.00025 -0.00011 0.00038 -0.00005 -0.00007 D1 -0.00422 0.00106 -0.00856 -0.00049 -0.00048 D2 0.00418 -0.00105 0.00847 0.00044 0.00043 D3 -0.00327 0.00208 -0.00811 0.00207 0.00147 R6 A1 A2 A3 A4 R6 0.06890 A1 -0.01040 0.15693 A2 0.00205 -0.00086 0.07551 A3 0.00121 0.00022 -0.02435 0.02772 A4 0.00284 -0.00020 -0.02555 0.02385 0.02324 A5 0.03180 -0.00557 0.00437 -0.00083 -0.00009 A6 -0.00016 0.00014 -0.00009 -0.00063 0.00049 D1 0.00420 -0.00140 -0.01245 0.00461 0.00499 D2 -0.00424 0.00131 0.01249 -0.00446 -0.00525 D3 0.00356 -0.00160 -0.00198 -0.00791 -0.00601 A5 A6 D1 D2 D3 A5 0.01577 A6 -0.00010 0.00128 D1 0.00108 -0.00011 0.00365 D2 -0.00109 -0.00002 -0.00352 0.00366 D3 0.00163 -0.00004 0.00160 -0.00157 0.00570 ITU= 1 1 0 Eigenvalues --- 0.00010 0.00019 0.00050 0.00081 0.00208 Eigenvalues --- 0.10126 0.15198 0.34719 0.53276 0.54576 Eigenvalues --- 0.557721000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.90D-05 Eigenvector: D1 D2 A3 A4 A6 1 0.69019 0.68268 -0.15672 0.15242 -0.07602 D3 A5 R6 A2 A1 1 -0.06286 -0.00736 0.00327 0.00034 0.00021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.58238207D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82038 0.17962 Iteration 1 RMS(Cart)= 0.00504656 RMS(Int)= 0.00004758 Iteration 2 RMS(Cart)= 0.00001736 RMS(Int)= 0.00004259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004259 Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00001341 Iteration 2 RMS(Cart)= 0.00000675 RMS(Int)= 0.00001480 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00001574 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.58091 -0.00026 0.00000 0.00000 0.00000 9.58091 R2 1.81987 -0.00000 0.00001 0.00000 0.00001 1.81988 R3 1.82095 0.00007 0.00042 0.00016 0.00045 1.82141 R4 1.82007 0.00000 0.00001 -0.00002 -0.00001 1.82007 R5 1.82008 0.00000 0.00002 -0.00003 -0.00001 1.82007 R6 7.83132 -0.00027 0.00421 -0.00000 0.00407 7.83539 A1 1.83140 0.00001 -0.00010 0.00002 -0.00008 1.83132 A2 1.83647 0.00002 -0.00013 0.00032 0.00019 1.83666 A3 2.16627 -0.00001 0.00117 -0.00081 0.00037 2.16664 A4 2.16629 -0.00001 -0.00029 0.00060 0.00031 2.16661 A5 2.83010 -0.00013 -0.00931 -0.00034 -0.00971 2.82039 A6 3.14042 0.00000 0.00200 -0.00152 0.00047 3.14089 D1 1.81584 -0.00001 -0.00213 -0.00032 -0.00245 1.81340 D2 -1.81781 0.00001 0.00198 0.00013 0.00212 -1.81569 D3 2.66058 -0.00001 0.00183 -0.00003 0.00180 2.66238 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.013430 0.001800 NO RMS Displacement 0.005063 0.001200 NO Predicted change in Energy=-1.161494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.179525 -0.295750 -1.286807 2 8 0 0.188108 0.302168 3.734373 3 1 0 0.976406 0.119214 4.256626 4 1 0 -0.319003 0.934468 4.254631 5 1 0 -0.686726 -1.103375 -1.152890 6 1 0 0.018698 0.023014 -0.399057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.070000 0.000000 3 H 5.677853 0.963138 0.000000 4 H 5.678065 0.963138 1.530598 0.000000 5 H 0.963040 5.160061 5.789957 5.790450 0.000000 6 H 0.963848 4.146308 4.754139 4.754114 1.527953 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.5277785 2.1522942 2.1508354 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.6889990477 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= 78 RedAO= T EigKep= 2.90D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001181 -0.001582 -0.001445 Rot= 1.000000 0.000118 -0.000091 -0.000019 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920579650 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0032 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 0.000018946 0.000032151 0.000452932 2 8 -0.000038440 -0.000062435 -0.000527887 3 1 0.000000590 -0.000000681 0.000000481 4 1 -0.000000934 0.000000374 0.000000374 5 1 0.000000419 0.000000362 -0.000002521 6 1 0.000019419 0.000030229 0.000076621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527887 RMS 0.000166291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337381 RMS 0.000106741 Search for a local minimum. Step number 4 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 4 DE= -1.52D-07 DEPred=-1.16D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.12D-02 DXMaxT set to 4.44D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08426 R2 -0.01479 0.55491 R3 0.12931 -0.00414 0.29881 R4 -0.00148 -0.00268 0.00028 0.53805 R5 -0.00238 -0.00512 0.00022 -0.00763 0.53870 R6 -0.05539 0.00112 -0.11863 0.00038 0.00057 A1 0.01540 0.02300 0.02339 0.00265 0.00313 A2 0.00193 -0.00166 0.00225 0.02664 0.02786 A3 -0.00179 -0.00197 -0.00066 -0.00543 -0.00443 A4 -0.00275 -0.00136 -0.00314 -0.00486 -0.00367 A5 -0.02408 0.00045 -0.05196 0.00036 0.00043 A6 0.00003 -0.00011 -0.00013 -0.00007 -0.00009 D1 -0.00354 0.00102 -0.00699 -0.00050 -0.00052 D2 0.00351 -0.00101 0.00691 0.00046 0.00047 D3 -0.00329 0.00208 -0.00802 0.00211 0.00152 R6 A1 A2 A3 A4 R6 0.06568 A1 -0.00971 0.15671 A2 0.00152 -0.00116 0.07561 A3 0.00051 0.00058 -0.02414 0.02746 A4 0.00194 0.00019 -0.02534 0.02357 0.02293 A5 0.02899 -0.00510 0.00398 -0.00106 -0.00045 A6 0.00004 0.00014 -0.00004 -0.00066 0.00046 D1 0.00333 -0.00116 -0.01231 0.00442 0.00478 D2 -0.00337 0.00107 0.01235 -0.00427 -0.00503 D3 0.00351 -0.00164 -0.00219 -0.00784 -0.00595 A5 A6 D1 D2 D3 A5 0.01373 A6 0.00002 0.00127 D1 0.00062 -0.00011 0.00349 D2 -0.00063 -0.00002 -0.00335 0.00350 D3 0.00146 -0.00001 0.00159 -0.00156 0.00568 ITU= 0 1 1 0 Eigenvalues --- 0.00010 0.00018 0.00050 0.00069 0.00208 Eigenvalues --- 0.10063 0.15191 0.33564 0.53273 0.54575 Eigenvalues --- 0.557711000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.90D-05 Eigenvector: D1 D2 A3 A4 A6 1 0.69103 0.68187 -0.15677 0.15207 -0.07577 D3 A5 R6 A2 A1 1 -0.06359 -0.00574 0.00275 0.00028 0.00022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.33722213D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01589 0.82718 0.15693 Iteration 1 RMS(Cart)= 0.00081360 RMS(Int)= 0.00003865 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00003864 Iteration 1 RMS(Cart)= 0.00001926 RMS(Int)= 0.00001217 Iteration 2 RMS(Cart)= 0.00000612 RMS(Int)= 0.00001343 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00001428 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.58091 -0.00034 -0.00000 0.00000 -0.00000 9.58091 R2 1.81988 -0.00000 -0.00000 0.00000 -0.00000 1.81988 R3 1.82141 -0.00010 -0.00008 0.00021 0.00001 1.82142 R4 1.82007 0.00000 0.00002 -0.00002 0.00000 1.82007 R5 1.82007 0.00000 0.00003 -0.00003 0.00000 1.82007 R6 7.83539 -0.00019 -0.00033 -0.00029 -0.00074 7.83465 A1 1.83132 0.00000 -0.00001 0.00002 0.00001 1.83133 A2 1.83666 -0.00000 -0.00030 0.00030 -0.00001 1.83666 A3 2.16664 0.00000 0.00066 -0.00039 0.00027 2.16692 A4 2.16661 -0.00000 -0.00056 0.00046 -0.00011 2.16650 A5 2.82039 -0.00009 0.00142 0.00017 0.00154 2.82193 A6 3.14089 0.00000 0.00128 -0.00105 0.00023 3.14112 D1 1.81340 -0.00001 0.00055 -0.00078 -0.00023 1.81316 D2 -1.81569 0.00001 -0.00035 0.00013 -0.00022 -1.81591 D3 2.66238 -0.00001 -0.00018 0.00058 0.00040 2.66278 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002132 0.001800 NO RMS Displacement 0.000797 0.001200 YES Predicted change in Energy=-1.983916D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.179476 -0.295440 -1.286695 2 8 0 0.188256 0.302266 3.734503 3 1 0 0.976454 0.119321 4.256910 4 1 0 -0.318923 0.934621 4.254630 5 1 0 -0.686603 -1.103316 -1.154018 6 1 0 0.018251 0.022287 -0.398455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.070000 0.000000 3 H 5.678006 0.963138 0.000000 4 H 5.677920 0.963138 1.530595 0.000000 5 H 0.963040 5.161267 5.791265 5.791533 0.000000 6 H 0.963855 4.145917 4.753945 4.753655 1.527965 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.6016913 2.1522505 2.1507853 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.6888477517 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= 78 RedAO= T EigKep= 2.90D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000085 0.000356 0.000161 Rot= 1.000000 -0.000017 -0.000009 -0.000019 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920579648 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0032 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 0.000020276 0.000034005 0.000458600 2 8 -0.000038643 -0.000062631 -0.000526866 3 1 0.000000886 -0.000000846 -0.000000092 4 1 -0.000001175 0.000000517 -0.000000163 5 1 0.000000323 0.000000279 -0.000002134 6 1 0.000018333 0.000028675 0.000070656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526866 RMS 0.000166840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339517 RMS 0.000107244 Search for a local minimum. Step number 5 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 4 5 DE= 1.78D-09 DEPred=-1.98D-09 R=-8.98D-01 Trust test=-8.98D-01 RLast= 1.82D-03 DXMaxT set to 2.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07780 R2 -0.01452 0.55492 R3 0.11572 -0.00358 0.27015 R4 -0.00179 -0.00267 -0.00039 0.53803 R5 -0.00266 -0.00512 -0.00041 -0.00766 0.53866 R6 -0.04887 0.00086 -0.10497 0.00067 0.00079 A1 0.01428 0.02303 0.02113 0.00261 0.00315 A2 0.00154 -0.00152 0.00164 0.02669 0.02795 A3 -0.00089 -0.00206 0.00109 -0.00545 -0.00450 A4 -0.00180 -0.00145 -0.00129 -0.00487 -0.00374 A5 -0.02218 0.00036 -0.04794 0.00043 0.00051 A6 -0.00001 -0.00012 -0.00022 -0.00008 -0.00010 D1 -0.00315 0.00099 -0.00625 -0.00050 -0.00055 D2 0.00310 -0.00099 0.00614 0.00046 0.00050 D3 -0.00352 0.00208 -0.00848 0.00211 0.00155 R6 A1 A2 A3 A4 R6 0.05909 A1 -0.00852 0.15647 A2 0.00221 -0.00173 0.07569 A3 -0.00054 0.00105 -0.02394 0.02720 A4 0.00085 0.00066 -0.02511 0.02329 0.02263 A5 0.02712 -0.00476 0.00390 -0.00115 -0.00056 A6 0.00007 0.00015 -0.00006 -0.00064 0.00047 D1 0.00287 -0.00099 -0.01205 0.00420 0.00455 D2 -0.00290 0.00090 0.01209 -0.00404 -0.00480 D3 0.00377 -0.00172 -0.00242 -0.00768 -0.00579 A5 A6 D1 D2 D3 A5 0.01326 A6 0.00005 0.00127 D1 0.00054 -0.00011 0.00337 D2 -0.00055 -0.00001 -0.00324 0.00339 D3 0.00152 -0.00000 0.00166 -0.00163 0.00565 ITU= -1 0 1 1 0 Eigenvalues --- 0.00010 0.00018 0.00050 0.00063 0.00208 Eigenvalues --- 0.09994 0.15174 0.30230 0.53272 0.54575 Eigenvalues --- 0.557691000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.91D-05 Eigenvector: D1 D2 A3 A4 A6 1 0.68857 0.68507 -0.15513 0.15303 -0.07467 D3 A5 R6 A1 R3 1 -0.05863 -0.00628 0.00308 0.00022 -0.00011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.03452754D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.94183 -1.05817 0.00000 Iteration 1 RMS(Cart)= 0.00373066 RMS(Int)= 0.00001746 Iteration 2 RMS(Cart)= 0.00000972 RMS(Int)= 0.00001303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001303 Iteration 1 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.58091 -0.00034 0.00000 0.00000 -0.00000 9.58091 R2 1.81988 -0.00000 0.00001 -0.00000 0.00000 1.81989 R3 1.82142 -0.00011 0.00051 -0.00037 0.00018 1.82160 R4 1.82007 0.00000 -0.00001 0.00001 0.00000 1.82007 R5 1.82007 0.00000 -0.00001 0.00001 0.00000 1.82007 R6 7.83465 -0.00019 0.00283 0.00023 0.00310 7.83775 A1 1.83133 0.00000 -0.00006 0.00002 -0.00005 1.83128 A2 1.83666 -0.00000 0.00019 -0.00018 0.00001 1.83667 A3 2.16692 0.00000 0.00094 -0.00010 0.00083 2.16775 A4 2.16650 -0.00000 0.00012 0.00064 0.00076 2.16726 A5 2.82193 -0.00009 -0.00719 0.00026 -0.00691 2.81502 A6 3.14112 0.00000 0.00096 -0.00065 0.00031 3.14143 D1 1.81316 -0.00001 -0.00306 0.00035 -0.00271 1.81046 D2 -1.81591 0.00001 0.00180 0.00112 0.00292 -1.81300 D3 2.66278 -0.00001 0.00271 0.00064 0.00334 2.66612 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.009583 0.001800 NO RMS Displacement 0.003725 0.001200 NO Predicted change in Energy=-9.529503D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.180323 -0.296665 -1.287473 2 8 0 0.188651 0.302825 3.733420 3 1 0 0.975816 0.118338 4.256842 4 1 0 -0.319643 0.933519 4.254473 5 1 0 -0.687020 -1.103832 -1.148947 6 1 0 0.020477 0.025553 -0.401440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.070000 0.000000 3 H 5.678760 0.963138 0.000000 4 H 5.678550 0.963138 1.530602 0.000000 5 H 0.963042 5.155869 5.786301 5.786425 0.000000 6 H 0.963950 4.147557 4.756140 4.755797 1.528015 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.4228380 2.1523780 2.1509281 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.6887194131 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= 78 RedAO= T EigKep= 2.90D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000737 -0.001054 -0.001229 Rot= 1.000000 0.000122 -0.000087 -0.000010 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920579656 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0032 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 0.000043920 0.000071156 0.000544443 2 8 -0.000038216 -0.000062291 -0.000527278 3 1 -0.000000101 -0.000000185 0.000000362 4 1 -0.000000246 -0.000000015 0.000000275 5 1 0.000000096 0.000000147 0.000000446 6 1 -0.000005453 -0.000008812 -0.000018248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544443 RMS 0.000180618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369082 RMS 0.000115398 Search for a local minimum. Step number 6 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 4 5 6 DE= -7.92D-09 DEPred=-9.53D-09 R= 8.31D-01 Trust test= 8.31D-01 RLast= 9.26D-03 DXMaxT set to 2.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08600 R2 -0.01466 0.55492 R3 0.13386 -0.00387 0.31041 R4 -0.00202 -0.00266 -0.00094 0.53795 R5 -0.00310 -0.00511 -0.00143 -0.00776 0.53853 R6 -0.05708 0.00100 -0.12316 0.00088 0.00119 A1 0.01632 0.02298 0.02566 0.00267 0.00321 A2 0.00272 -0.00152 0.00410 0.02691 0.02824 A3 -0.00080 -0.00207 0.00151 -0.00549 -0.00457 A4 -0.00197 -0.00146 -0.00147 -0.00491 -0.00381 A5 -0.02566 0.00041 -0.05576 0.00057 0.00072 A6 -0.00001 -0.00011 -0.00021 -0.00010 -0.00013 D1 -0.00398 0.00101 -0.00809 -0.00053 -0.00061 D2 0.00390 -0.00100 0.00790 0.00049 0.00056 D3 -0.00419 0.00209 -0.01004 0.00210 0.00155 R6 A1 A2 A3 A4 R6 0.06728 A1 -0.01050 0.15679 A2 0.00128 -0.00193 0.07529 A3 -0.00078 0.00120 -0.02380 0.02710 A4 0.00088 0.00076 -0.02495 0.02316 0.02248 A5 0.03060 -0.00562 0.00364 -0.00148 -0.00075 A6 0.00006 0.00018 -0.00001 -0.00063 0.00048 D1 0.00364 -0.00106 -0.01184 0.00404 0.00441 D2 -0.00364 0.00097 0.01188 -0.00389 -0.00467 D3 0.00446 -0.00186 -0.00242 -0.00772 -0.00581 A5 A6 D1 D2 D3 A5 0.01482 A6 0.00004 0.00126 D1 0.00086 -0.00012 0.00335 D2 -0.00085 -0.00000 -0.00322 0.00336 D3 0.00191 -0.00002 0.00173 -0.00170 0.00572 ITU= 0 -1 0 1 1 0 Eigenvalues --- 0.00010 0.00017 0.00050 0.00068 0.00208 Eigenvalues --- 0.09913 0.15171 0.34993 0.53262 0.54574 Eigenvalues --- 0.557671000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.91D-05 Eigenvector: D1 D2 A3 A4 A6 1 0.68917 0.68437 -0.15545 0.15279 -0.07459 D3 A5 R6 A1 R4 1 -0.05956 -0.00717 0.00337 0.00021 0.00009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.25388423D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.53971 1.41455 -0.95426 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00243785 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.58091 -0.00037 0.00000 0.00000 0.00000 9.58091 R2 1.81989 -0.00000 -0.00000 0.00000 -0.00000 1.81988 R3 1.82160 -0.00018 -0.00007 0.00003 -0.00005 1.82156 R4 1.82007 0.00000 -0.00000 0.00000 0.00000 1.82007 R5 1.82007 0.00000 0.00000 0.00000 0.00000 1.82007 R6 7.83775 -0.00016 -0.00213 -0.00002 -0.00215 7.83560 A1 1.83128 -0.00000 0.00003 -0.00000 0.00003 1.83131 A2 1.83667 -0.00000 -0.00001 0.00001 -0.00000 1.83667 A3 2.16775 0.00000 -0.00012 0.00005 -0.00007 2.16768 A4 2.16726 -0.00000 -0.00045 -0.00008 -0.00053 2.16672 A5 2.81502 -0.00007 0.00465 -0.00003 0.00462 2.81964 A6 3.14143 0.00000 0.00008 0.00013 0.00021 3.14164 D1 1.81046 -0.00000 0.00102 0.00005 0.00107 1.81153 D2 -1.81300 0.00000 -0.00155 0.00001 -0.00155 -1.81455 D3 2.66612 -0.00000 -0.00116 -0.00002 -0.00118 2.66494 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006402 0.001800 NO RMS Displacement 0.002438 0.001200 NO Predicted change in Energy=-2.429389D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.179922 -0.295788 -1.287011 2 8 0 0.188632 0.302630 3.734041 3 1 0 0.976163 0.118923 4.257188 4 1 0 -0.319263 0.934156 4.254477 5 1 0 -0.686735 -1.103532 -1.152335 6 1 0 0.019083 0.023349 -0.399485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.070001 0.000000 3 H 5.678614 0.963138 0.000000 4 H 5.678052 0.963139 1.530601 0.000000 5 H 0.963040 5.159480 5.789867 5.789717 0.000000 6 H 0.963926 4.146419 4.754970 4.754305 1.528012 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.5719013 2.1522795 2.1508166 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.6885764013 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= 78 RedAO= T EigKep= 2.90D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000387 0.000835 0.000716 Rot= 1.000000 -0.000077 0.000027 -0.000021 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920579659 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0032 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 0.000037235 0.000060319 0.000522486 2 8 -0.000038760 -0.000062833 -0.000526724 3 1 -0.000000072 -0.000000045 -0.000000096 4 1 -0.000000029 -0.000000028 -0.000000141 5 1 0.000000005 -0.000000001 -0.000000199 6 1 0.000001622 0.000002588 0.000004674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526724 RMS 0.000176531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361655 RMS 0.000113040 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -2.41D-09 DEPred=-2.43D-09 R= 9.90D-01 Trust test= 9.90D-01 RLast= 5.59D-03 DXMaxT set to 2.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08447 R2 -0.01450 0.55492 R3 0.13072 -0.00353 0.30395 R4 -0.00200 -0.00265 -0.00089 0.53791 R5 -0.00311 -0.00511 -0.00147 -0.00782 0.53845 R6 -0.05548 0.00084 -0.11990 0.00086 0.00118 A1 0.01586 0.02301 0.02474 0.00272 0.00331 A2 0.00316 -0.00144 0.00529 0.02702 0.02844 A3 -0.00122 -0.00210 0.00042 -0.00550 -0.00464 A4 -0.00231 -0.00150 -0.00239 -0.00492 -0.00388 A5 -0.02547 0.00036 -0.05539 0.00058 0.00075 A6 -0.00003 -0.00011 -0.00026 -0.00012 -0.00015 D1 -0.00392 0.00099 -0.00804 -0.00056 -0.00066 D2 0.00383 -0.00098 0.00783 0.00051 0.00061 D3 -0.00415 0.00209 -0.00994 0.00208 0.00155 R6 A1 A2 A3 A4 R6 0.06560 A1 -0.01000 0.15657 A2 0.00105 -0.00227 0.07474 A3 -0.00048 0.00133 -0.02332 0.02668 A4 0.00110 0.00091 -0.02447 0.02276 0.02209 A5 0.03040 -0.00555 0.00332 -0.00121 -0.00051 A6 0.00008 0.00020 0.00004 -0.00064 0.00047 D1 0.00353 -0.00095 -0.01161 0.00388 0.00425 D2 -0.00352 0.00086 0.01165 -0.00373 -0.00451 D3 0.00445 -0.00187 -0.00260 -0.00755 -0.00565 A5 A6 D1 D2 D3 A5 0.01494 A6 0.00006 0.00126 D1 0.00089 -0.00014 0.00327 D2 -0.00088 0.00001 -0.00314 0.00328 D3 0.00191 -0.00002 0.00177 -0.00175 0.00567 ITU= 0 0 -1 0 1 1 0 Eigenvalues --- 0.00010 0.00016 0.00049 0.00064 0.00208 Eigenvalues --- 0.09756 0.15170 0.34211 0.53253 0.54574 Eigenvalues --- 0.557661000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.92D-05 Eigenvector: D1 D2 A3 A4 A6 1 0.69069 0.68267 -0.15598 0.15227 -0.07428 D3 A5 R6 A1 A2 1 -0.06198 -0.00511 0.00242 0.00022 -0.00010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.63459507D-10. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 0.89588 0.36696 -0.26285 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00120312 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.58091 -0.00036 -0.00000 0.00000 -0.00000 9.58091 R2 1.81988 -0.00000 0.00000 -0.00000 0.00000 1.81988 R3 1.82156 -0.00016 0.00005 -0.00004 0.00001 1.82157 R4 1.82007 -0.00000 0.00000 -0.00000 -0.00000 1.82007 R5 1.82007 -0.00000 0.00000 -0.00000 -0.00000 1.82007 R6 7.83560 -0.00017 0.00104 0.00000 0.00104 7.83663 A1 1.83131 0.00000 -0.00002 0.00000 -0.00001 1.83130 A2 1.83667 -0.00000 0.00000 0.00000 0.00000 1.83667 A3 2.16768 0.00000 0.00023 -0.00006 0.00017 2.16785 A4 2.16672 -0.00000 0.00025 0.00011 0.00036 2.16709 A5 2.81964 -0.00008 -0.00230 0.00008 -0.00222 2.81742 A6 3.14164 -0.00000 0.00006 -0.00019 -0.00013 3.14151 D1 1.81153 -0.00000 -0.00082 0.00001 -0.00081 1.81072 D2 -1.81455 0.00000 0.00093 0.00012 0.00105 -1.81350 D3 2.66494 -0.00001 0.00100 0.00008 0.00108 2.66602 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003085 0.001800 NO RMS Displacement 0.001203 0.001200 NO Predicted change in Energy=-1.224295D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.07 -DE/DX = -0.0004 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9639 -DE/DX = -0.0002 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.1464 -DE/DX = -0.0002 ! ! A1 A(5,1,6) 104.9264 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2332 -DE/DX = 0.0 ! ! A3 A(3,2,6) 124.1989 -DE/DX = 0.0 ! ! A4 A(4,2,6) 124.1441 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 161.5535 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0028 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 103.793 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -103.9658 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 152.69 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01309186 RMS(Int)= 0.00824812 Iteration 2 RMS(Cart)= 0.00005952 RMS(Int)= 0.00824808 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00824808 Iteration 1 RMS(Cart)= 0.00414434 RMS(Int)= 0.00262100 Iteration 2 RMS(Cart)= 0.00131543 RMS(Int)= 0.00289129 Iteration 3 RMS(Cart)= 0.00041798 RMS(Int)= 0.00307520 Iteration 4 RMS(Cart)= 0.00013286 RMS(Int)= 0.00314145 Iteration 5 RMS(Cart)= 0.00004223 RMS(Int)= 0.00316322 Iteration 6 RMS(Cart)= 0.00001343 RMS(Int)= 0.00317022 Iteration 7 RMS(Cart)= 0.00000427 RMS(Int)= 0.00317245 Iteration 8 RMS(Cart)= 0.00000136 RMS(Int)= 0.00317316 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00317338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.181345 -0.298254 -1.302941 2 8 0 0.190575 0.305930 3.747468 3 1 0 0.978302 0.122179 4.270304 4 1 0 -0.317260 0.937488 4.267923 5 1 0 -0.688817 -1.106836 -1.175978 6 1 0 0.016504 0.019232 -0.399899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.100000 0.000000 3 H 5.708118 0.963138 0.000000 4 H 5.707894 0.963138 1.530756 0.000000 5 H 0.963043 5.197073 5.826813 5.826953 0.000000 6 H 0.977459 4.160908 4.769324 4.768979 1.538768 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.8625488 2.1274369 2.1259785 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.5669302802 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= 78 RedAO= T EigKep= 2.95D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000040 -0.000199 -0.001654 Rot= 1.000000 0.000150 -0.000077 0.000016 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920380651 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 0.002907812 0.004663143 0.011984335 2 8 -0.000044479 -0.000072343 -0.000546784 3 1 -0.000014604 0.000016241 0.000012673 4 1 0.000020806 -0.000005978 0.000012577 5 1 -0.000039320 -0.000061792 0.000414260 6 1 -0.002830216 -0.004539270 -0.011877061 ------------------------------------------------------------------- Cartesian Forces: Max 0.011984335 RMS 0.004371554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009290942 RMS 0.002873084 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 0.08447 R2 -0.01450 0.55492 R3 0.13072 -0.00353 0.30395 R4 -0.00200 -0.00265 -0.00089 0.53791 R5 -0.00311 -0.00511 -0.00147 -0.00782 0.53845 R6 -0.05548 0.00084 -0.11990 0.00086 0.00118 A1 0.01586 0.02301 0.02474 0.00272 0.00331 A2 0.00316 -0.00144 0.00529 0.02702 0.02844 A3 -0.00122 -0.00210 0.00042 -0.00550 -0.00464 A4 -0.00231 -0.00150 -0.00239 -0.00492 -0.00388 A5 -0.02547 0.00036 -0.05539 0.00058 0.00075 A6 -0.00003 -0.00011 -0.00026 -0.00012 -0.00015 D1 -0.00392 0.00099 -0.00804 -0.00056 -0.00066 D2 0.00383 -0.00098 0.00783 0.00051 0.00061 D3 -0.00415 0.00209 -0.00994 0.00208 0.00155 R6 A1 A2 A3 A4 R6 0.06560 A1 -0.01000 0.15657 A2 0.00105 -0.00227 0.07474 A3 -0.00048 0.00133 -0.02332 0.02668 A4 0.00110 0.00091 -0.02447 0.02276 0.02209 A5 0.03040 -0.00555 0.00332 -0.00121 -0.00051 A6 0.00008 0.00020 0.00004 -0.00064 0.00047 D1 0.00353 -0.00095 -0.01161 0.00388 0.00425 D2 -0.00352 0.00086 0.01165 -0.00373 -0.00451 D3 0.00445 -0.00187 -0.00260 -0.00755 -0.00565 A5 A6 D1 D2 D3 A5 0.01494 A6 0.00006 0.00126 D1 0.00089 -0.00014 0.00327 D2 -0.00088 0.00001 -0.00314 0.00328 D3 0.00191 -0.00002 0.00177 -0.00175 0.00567 ITU= 0 Eigenvalues --- 0.00010 0.00016 0.00049 0.00064 0.00208 Eigenvalues --- 0.09756 0.15170 0.34160 0.53253 0.54574 Eigenvalues --- 0.557661000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.86302896D-04 EMin= 9.92489353D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02644603 RMS(Int)= 0.00057129 Iteration 2 RMS(Cart)= 0.00050857 RMS(Int)= 0.00021857 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00021857 Iteration 1 RMS(Cart)= 0.00011044 RMS(Int)= 0.00006757 Iteration 2 RMS(Cart)= 0.00003465 RMS(Int)= 0.00007449 Iteration 3 RMS(Cart)= 0.00001087 RMS(Int)= 0.00007913 Iteration 4 RMS(Cart)= 0.00000341 RMS(Int)= 0.00008078 Iteration 5 RMS(Cart)= 0.00000107 RMS(Int)= 0.00008132 Iteration 6 RMS(Cart)= 0.00000034 RMS(Int)= 0.00008149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.63760 -0.00437 0.00000 0.00000 0.00000 9.63760 R2 1.81989 0.00013 0.00000 0.00008 0.00008 1.81997 R3 1.84713 -0.00929 0.00000 -0.02199 -0.02134 1.82579 R4 1.82007 -0.00001 0.00000 -0.00014 -0.00014 1.81993 R5 1.82007 -0.00001 0.00000 -0.00018 -0.00018 1.81989 R6 7.86298 0.00383 0.00000 0.04350 0.04418 7.90716 A1 1.83131 -0.00073 0.00000 -0.00019 -0.00019 1.83112 A2 1.83693 0.00006 0.00000 0.00112 0.00107 1.83800 A3 2.16778 -0.00001 0.00000 -0.01260 -0.01268 2.15510 A4 2.16728 0.00008 0.00000 0.00039 0.00034 2.16763 A5 2.82955 0.00172 0.00000 -0.04785 -0.04751 2.78204 A6 3.14151 0.00000 0.00000 -0.00909 -0.00909 3.13242 D1 1.81139 0.00023 0.00000 0.00445 0.00451 1.81590 D2 -1.81416 -0.00023 0.00000 -0.01156 -0.01161 -1.82578 D3 2.66677 0.00025 0.00000 -0.02553 -0.02543 2.64134 Item Value Threshold Converged? Maximum Force 0.007317 0.000450 NO RMS Force 0.002616 0.000300 NO Maximum Displacement 0.069528 0.001800 NO RMS Displacement 0.026261 0.001200 NO Predicted change in Energy=-1.436907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.182860 -0.305973 -1.303822 2 8 0 0.183098 0.300306 3.746772 3 1 0 0.976574 0.116896 4.260822 4 1 0 -0.316560 0.936934 4.268787 5 1 0 -0.687671 -1.109464 -1.139186 6 1 0 0.025377 0.041040 -0.426497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.100000 0.000000 3 H 5.699857 0.963064 0.000000 4 H 5.711100 0.963043 1.531248 0.000000 5 H 0.963087 5.159290 5.782193 5.794104 0.000000 6 H 0.966168 4.184288 4.783460 4.792206 1.529713 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.2242283 2.1286952 2.1274481 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.6213310328 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= 78 RedAO= T EigKep= 2.91D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.003667 -0.009949 -0.001046 Rot= 1.000000 0.000225 0.000456 0.000538 Ang= 0.08 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920544092 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0032 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 0.000554446 0.000928150 0.002476355 2 8 -0.000069702 -0.000142678 -0.000734341 3 1 -0.000010756 0.000059266 0.000107689 4 1 0.000047014 0.000028142 0.000114805 5 1 0.000011333 0.000018574 0.000064901 6 1 -0.000532336 -0.000891454 -0.002029408 ------------------------------------------------------------------- Cartesian Forces: Max 0.002476355 RMS 0.000853045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001777516 RMS 0.000555886 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= -1.63D-04 DEPred=-1.44D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 3.7335D-01 2.2672D-01 Trust test= 1.14D+00 RLast= 7.56D-02 DXMaxT set to 2.27D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07480 R2 -0.01463 0.55494 R3 0.10776 -0.00380 0.24953 R4 -0.00148 -0.00268 0.00027 0.53792 R5 -0.00233 -0.00514 0.00029 -0.00780 0.53846 R6 -0.04567 0.00097 -0.09663 0.00034 0.00040 A1 0.01410 0.02299 0.02055 0.00281 0.00345 A2 0.00076 -0.00134 -0.00010 0.02699 0.02839 A3 -0.00113 -0.00212 0.00061 -0.00549 -0.00462 A4 -0.00191 -0.00151 -0.00147 -0.00492 -0.00388 A5 -0.01993 0.00037 -0.04239 0.00036 0.00042 A6 0.00014 -0.00012 0.00013 -0.00012 -0.00015 D1 -0.00298 0.00098 -0.00585 -0.00058 -0.00070 D2 0.00294 -0.00098 0.00577 0.00054 0.00065 D3 -0.00281 0.00208 -0.00682 0.00205 0.00150 R6 A1 A2 A3 A4 R6 0.05566 A1 -0.00821 0.15625 A2 0.00344 -0.00270 0.07488 A3 -0.00057 0.00135 -0.02337 0.02669 A4 0.00069 0.00098 -0.02447 0.02277 0.02209 A5 0.02481 -0.00454 0.00435 -0.00123 -0.00069 A6 -0.00009 0.00023 0.00003 -0.00064 0.00047 D1 0.00259 -0.00078 -0.01149 0.00389 0.00423 D2 -0.00263 0.00070 0.01152 -0.00373 -0.00448 D3 0.00309 -0.00162 -0.00246 -0.00754 -0.00568 A5 A6 D1 D2 D3 A5 0.01193 A6 -0.00002 0.00126 D1 0.00040 -0.00015 0.00320 D2 -0.00042 0.00002 -0.00307 0.00321 D3 0.00123 -0.00004 0.00167 -0.00165 0.00553 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00016 0.00050 0.00067 0.00207 Eigenvalues --- 0.09774 0.15124 0.28136 0.53251 0.54574 Eigenvalues --- 0.557701000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.88914544D-06 EMin= 9.92502919D-05 Quartic linear search produced a step of 0.19676. Iteration 1 RMS(Cart)= 0.05454615 RMS(Int)= 0.00277362 Iteration 2 RMS(Cart)= 0.00210626 RMS(Int)= 0.00117640 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00117640 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117640 Iteration 1 RMS(Cart)= 0.00055802 RMS(Int)= 0.00037045 Iteration 2 RMS(Cart)= 0.00018018 RMS(Int)= 0.00040895 Iteration 3 RMS(Cart)= 0.00005819 RMS(Int)= 0.00043560 Iteration 4 RMS(Cart)= 0.00001879 RMS(Int)= 0.00044537 Iteration 5 RMS(Cart)= 0.00000607 RMS(Int)= 0.00044864 Iteration 6 RMS(Cart)= 0.00000196 RMS(Int)= 0.00044970 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00045005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.63760 -0.00103 0.00000 0.00000 -0.00000 9.63760 R2 1.81997 -0.00001 0.00002 -0.00013 -0.00012 1.81985 R3 1.82579 -0.00178 -0.00420 -0.00300 -0.00356 1.82223 R4 1.81993 0.00004 -0.00003 0.00021 0.00018 1.82011 R5 1.81989 0.00006 -0.00004 0.00026 0.00022 1.82011 R6 7.90716 0.00052 0.00869 -0.05536 -0.04294 7.86421 A1 1.83112 -0.00012 -0.00004 0.00068 0.00064 1.83176 A2 1.83800 -0.00012 0.00021 -0.00204 -0.00238 1.83562 A3 2.15510 0.00007 -0.00250 -0.00405 -0.00707 2.14803 A4 2.16763 0.00008 0.00007 -0.01722 -0.01765 2.14998 A5 2.78204 0.00029 -0.00935 0.11009 0.10220 2.88424 A6 3.13242 0.00001 -0.00179 0.01247 0.01068 3.14310 D1 1.81590 0.00006 0.00089 0.03333 0.03402 1.84992 D2 -1.82578 -0.00006 -0.00228 -0.04792 -0.05001 -1.87578 D3 2.64134 0.00005 -0.00500 -0.04397 -0.04891 2.59244 Item Value Threshold Converged? Maximum Force 0.001325 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.140863 0.001800 NO RMS Displacement 0.055280 0.001200 NO Predicted change in Energy=-8.934560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.175372 -0.284866 -1.291746 2 8 0 0.179092 0.290264 3.763309 3 1 0 0.985050 0.132495 4.266514 4 1 0 -0.306147 0.953341 4.265854 5 1 0 -0.679983 -1.101382 -1.213727 6 1 0 -0.004682 -0.010114 -0.383329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.100000 0.000000 3 H 5.693419 0.963159 0.000000 4 H 5.695364 0.963161 1.530025 0.000000 5 H 0.963025 5.238853 5.858996 5.864082 0.000000 6 H 0.964285 4.161563 4.756148 4.757524 1.528548 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.7251691 2.1268758 2.1254336 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.6248425816 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= 78 RedAO= T EigKep= 2.88D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.005698 0.018341 0.018977 Rot= 0.999997 -0.002200 0.000681 -0.000748 Ang= -0.28 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920547428 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0032 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 0.000099345 0.000150338 0.000845013 2 8 0.000003111 -0.000001290 -0.000423913 3 1 0.000031055 -0.000061909 -0.000044793 4 1 -0.000071188 0.000000052 -0.000049506 5 1 -0.000005167 -0.000003942 0.000011943 6 1 -0.000057156 -0.000083250 -0.000338744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845013 RMS 0.000243320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471289 RMS 0.000165032 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= -3.34D-06 DEPred=-8.93D-06 R= 3.73D-01 Trust test= 3.73D-01 RLast= 1.37D-01 DXMaxT set to 2.27D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06548 R2 -0.01476 0.55494 R3 0.08949 -0.00405 0.21505 R4 -0.00088 -0.00267 0.00158 0.53789 R5 -0.00163 -0.00513 0.00174 -0.00784 0.53841 R6 -0.03578 0.00110 -0.07707 -0.00028 -0.00034 A1 0.01286 0.02297 0.01827 0.00291 0.00355 A2 0.00262 -0.00133 0.00499 0.02700 0.02833 A3 -0.00288 -0.00213 -0.00382 -0.00546 -0.00454 A4 -0.00318 -0.00152 -0.00490 -0.00492 -0.00383 A5 -0.01662 0.00042 -0.03656 0.00008 0.00013 A6 0.00001 -0.00012 -0.00021 -0.00012 -0.00014 D1 -0.00309 0.00098 -0.00649 -0.00061 -0.00071 D2 0.00304 -0.00098 0.00637 0.00057 0.00066 D3 -0.00194 0.00209 -0.00505 0.00200 0.00144 R6 A1 A2 A3 A4 R6 0.04518 A1 -0.00688 0.15610 A2 0.00166 -0.00229 0.07609 A3 0.00116 0.00100 -0.02411 0.02711 A4 0.00193 0.00070 -0.02522 0.02322 0.02255 A5 0.02120 -0.00417 0.00296 -0.00010 0.00023 A6 0.00003 0.00020 -0.00004 -0.00059 0.00052 D1 0.00265 -0.00084 -0.01193 0.00418 0.00451 D2 -0.00267 0.00076 0.01196 -0.00403 -0.00476 D3 0.00218 -0.00150 -0.00256 -0.00743 -0.00560 A5 A6 D1 D2 D3 A5 0.01109 A6 0.00008 0.00126 D1 0.00065 -0.00012 0.00333 D2 -0.00066 -0.00001 -0.00320 0.00334 D3 0.00088 -0.00003 0.00166 -0.00164 0.00545 ITU= 0 1 0 Eigenvalues --- 0.00010 0.00021 0.00050 0.00097 0.00208 Eigenvalues --- 0.09960 0.15035 0.23239 0.53243 0.54574 Eigenvalues --- 0.557701000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.95D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.69511 0.67763 -0.15641 0.14901 -0.07497 A6 A5 R6 A2 A1 1 -0.07285 0.00603 -0.00226 -0.00045 0.00023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.03748997D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.01519 0.98481 Iteration 1 RMS(Cart)= 0.04501150 RMS(Int)= 0.00186116 Iteration 2 RMS(Cart)= 0.00157258 RMS(Int)= 0.00060053 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00060053 Iteration 1 RMS(Cart)= 0.00025164 RMS(Int)= 0.00015716 Iteration 2 RMS(Cart)= 0.00007962 RMS(Int)= 0.00017333 Iteration 3 RMS(Cart)= 0.00002519 RMS(Int)= 0.00018427 Iteration 4 RMS(Cart)= 0.00000797 RMS(Int)= 0.00018820 Iteration 5 RMS(Cart)= 0.00000252 RMS(Int)= 0.00018948 Iteration 6 RMS(Cart)= 0.00000080 RMS(Int)= 0.00018989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.63760 -0.00047 0.00000 0.00000 0.00000 9.63760 R2 1.81985 0.00001 0.00011 -0.00008 0.00004 1.81989 R3 1.82223 -0.00041 0.00350 -0.00468 -0.00271 1.81952 R4 1.82011 0.00001 -0.00018 0.00009 -0.00008 1.82002 R5 1.82011 0.00001 -0.00022 0.00012 -0.00010 1.82001 R6 7.86421 -0.00005 0.04229 -0.00472 0.03600 7.90021 A1 1.83176 -0.00002 -0.00063 0.00028 -0.00036 1.83140 A2 1.83562 0.00010 0.00234 0.00007 0.00164 1.83727 A3 2.14803 -0.00004 0.00696 0.01273 0.01902 2.16705 A4 2.14998 -0.00005 0.01738 0.00387 0.02055 2.17053 A5 2.88424 -0.00006 -0.10065 0.02457 -0.07676 2.80748 A6 3.14310 -0.00000 -0.01052 0.00919 -0.00133 3.14177 D1 1.84992 -0.00002 -0.03351 -0.01139 -0.04525 1.80467 D2 -1.87578 0.00003 0.04925 0.01662 0.06623 -1.80956 D3 2.59244 0.00001 0.04816 0.03156 0.07963 2.67206 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.106775 0.001800 NO RMS Displacement 0.045319 0.001200 NO Predicted change in Energy=-2.525671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.182829 -0.300862 -1.302912 2 8 0 0.190205 0.307074 3.746966 3 1 0 0.976547 0.118864 4.270254 4 1 0 -0.318543 0.935213 4.270605 5 1 0 -0.688712 -1.107280 -1.157224 6 1 0 0.021291 0.026729 -0.420814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.100001 0.000000 3 H 5.707933 0.963114 0.000000 4 H 5.710551 0.963110 1.530910 0.000000 5 H 0.963044 5.179187 5.808101 5.811208 0.000000 6 H 0.962849 4.180612 4.788227 4.790641 1.527214 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.2421676 2.1275367 2.1261270 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.6327477248 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= 78 RedAO= T EigKep= 2.90D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.003701 -0.010750 -0.018149 Rot= 0.999997 0.002237 -0.001212 0.000244 Ang= 0.29 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920548823 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0032 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 -0.000202167 -0.000328243 -0.000429707 2 8 -0.000054772 -0.000098304 -0.000593948 3 1 -0.000013180 0.000031901 0.000041621 4 1 0.000031095 0.000004723 0.000041386 5 1 0.000003316 0.000007137 -0.000026924 6 1 0.000235708 0.000382786 0.000967572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967572 RMS 0.000320017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595516 RMS 0.000209481 Search for a local minimum. Step number 4 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 4 DE= -1.40D-06 DEPred=-2.53D-06 R= 5.52D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 3.8129D-01 4.3222D-01 Trust test= 5.52D-01 RLast= 1.44D-01 DXMaxT set to 3.81D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.09949 R2 -0.01572 0.55493 R3 0.16736 -0.00623 0.39340 R4 -0.00187 -0.00260 -0.00076 0.53787 R5 -0.00236 -0.00505 -0.00003 -0.00789 0.53834 R6 -0.07158 0.00215 -0.15897 0.00069 0.00037 A1 0.01762 0.02285 0.02916 0.00274 0.00341 A2 -0.00880 -0.00111 -0.02126 0.02731 0.02865 A3 0.00286 -0.00228 0.00935 -0.00557 -0.00465 A4 0.00115 -0.00161 0.00506 -0.00501 -0.00393 A5 -0.03383 0.00095 -0.07592 0.00052 0.00043 A6 -0.00008 -0.00011 -0.00044 -0.00012 -0.00015 D1 -0.00303 0.00100 -0.00632 -0.00061 -0.00072 D2 0.00299 -0.00099 0.00621 0.00056 0.00067 D3 -0.00506 0.00219 -0.01222 0.00207 0.00148 R6 A1 A2 A3 A4 R6 0.08261 A1 -0.01198 0.15674 A2 0.01329 -0.00406 0.07799 A3 -0.00463 0.00192 -0.02504 0.02754 A4 -0.00245 0.00140 -0.02578 0.02348 0.02268 A5 0.03899 -0.00667 0.00852 -0.00281 -0.00185 A6 0.00011 0.00019 0.00001 -0.00061 0.00050 D1 0.00263 -0.00081 -0.01160 0.00402 0.00435 D2 -0.00265 0.00073 0.01165 -0.00387 -0.00461 D3 0.00541 -0.00195 -0.00159 -0.00790 -0.00595 A5 A6 D1 D2 D3 A5 0.01936 A6 0.00011 0.00126 D1 0.00062 -0.00012 0.00326 D2 -0.00062 -0.00000 -0.00313 0.00328 D3 0.00243 -0.00002 0.00167 -0.00164 0.00573 ITU= 1 0 1 0 Eigenvalues --- 0.00010 0.00017 0.00050 0.00077 0.00208 Eigenvalues --- 0.10022 0.15207 0.44838 0.53272 0.54574 Eigenvalues --- 0.557731000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.93D-05 Eigenvector: D1 D2 A3 A4 A6 1 0.69691 0.67602 -0.15727 0.14935 -0.07307 D3 A5 R6 A1 A2 1 -0.07016 0.00232 -0.00117 0.00025 -0.00019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.51585440D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31048 -0.17517 -0.13532 Iteration 1 RMS(Cart)= 0.00690594 RMS(Int)= 0.00019452 Iteration 2 RMS(Cart)= 0.00004269 RMS(Int)= 0.00018826 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018826 Iteration 1 RMS(Cart)= 0.00006466 RMS(Int)= 0.00004004 Iteration 2 RMS(Cart)= 0.00002039 RMS(Int)= 0.00004415 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00004693 Iteration 4 RMS(Cart)= 0.00000203 RMS(Int)= 0.00004792 Iteration 5 RMS(Cart)= 0.00000064 RMS(Int)= 0.00004824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.63760 -0.00003 0.00000 0.00000 -0.00000 9.63760 R2 1.81989 -0.00001 -0.00000 0.00001 0.00001 1.81989 R3 1.81952 0.00060 -0.00132 0.00227 0.00133 1.82085 R4 1.82002 0.00001 -0.00000 0.00002 0.00002 1.82004 R5 1.82001 0.00001 0.00000 0.00002 0.00002 1.82003 R6 7.90021 -0.00049 0.00537 -0.00199 0.00378 7.90399 A1 1.83140 0.00005 -0.00002 -0.00008 -0.00011 1.83130 A2 1.83727 -0.00007 0.00019 -0.00020 -0.00031 1.83695 A3 2.16705 0.00004 0.00495 0.00079 0.00547 2.17252 A4 2.17053 0.00002 0.00399 -0.00060 0.00311 2.17364 A5 2.80748 -0.00023 -0.01000 -0.00041 -0.01018 2.79731 A6 3.14177 -0.00000 0.00103 -0.00111 -0.00008 3.14169 D1 1.80467 -0.00001 -0.00945 0.00075 -0.00881 1.79586 D2 -1.80956 0.00001 0.01380 0.00091 0.01483 -1.79473 D3 2.67206 -0.00003 0.01810 0.00025 0.01834 2.69040 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.014261 0.001800 NO RMS Displacement 0.006867 0.001200 NO Predicted change in Energy=-7.172978D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.184049 -0.303370 -1.304798 2 8 0 0.193347 0.310753 3.744006 3 1 0 0.974978 0.116975 4.272313 4 1 0 -0.321042 0.931530 4.270922 5 1 0 -0.690479 -1.107687 -1.149678 6 1 0 0.025203 0.031536 -0.425889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.100000 0.000000 3 H 5.711760 0.963123 0.000000 4 H 5.712478 0.963120 1.530741 0.000000 5 H 0.963047 5.171195 5.802717 5.803257 0.000000 6 H 0.963551 4.182613 4.794004 4.794779 1.527710 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.3786573 2.1275452 2.1261287 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.6293836115 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= 78 RedAO= T EigKep= 2.91D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000184 -0.001307 -0.003200 Rot= 1.000000 0.000415 -0.000290 -0.000002 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920549711 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0032 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 -0.000041880 -0.000067646 0.000197249 2 8 -0.000048803 -0.000083711 -0.000551151 3 1 -0.000003246 0.000016063 0.000020237 4 1 0.000014259 0.000005745 0.000020794 5 1 0.000001705 0.000003085 -0.000008750 6 1 0.000077965 0.000126462 0.000321621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551151 RMS 0.000164205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270406 RMS 0.000103302 Search for a local minimum. Step number 5 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 4 5 DE= -8.88D-07 DEPred=-7.17D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.82D-02 DXMaxT set to 3.81D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08162 R2 -0.01513 0.55487 R3 0.12460 -0.00477 0.29116 R4 -0.00209 -0.00256 -0.00136 0.53784 R5 -0.00271 -0.00498 -0.00095 -0.00794 0.53824 R6 -0.05370 0.00152 -0.11617 0.00093 0.00076 A1 0.01498 0.02292 0.02282 0.00273 0.00339 A2 -0.00475 -0.00156 -0.01165 0.02768 0.02922 A3 0.00307 -0.00216 0.00984 -0.00567 -0.00481 A4 0.00184 -0.00152 0.00670 -0.00510 -0.00407 A5 -0.02505 0.00064 -0.05492 0.00065 0.00064 A6 0.00014 -0.00012 0.00008 -0.00011 -0.00014 D1 -0.00255 0.00103 -0.00511 -0.00065 -0.00079 D2 0.00244 -0.00102 0.00485 0.00060 0.00073 D3 -0.00441 0.00218 -0.01071 0.00206 0.00147 R6 A1 A2 A3 A4 R6 0.06469 A1 -0.00933 0.15636 A2 0.00906 -0.00342 0.07598 A3 -0.00476 0.00191 -0.02458 0.02741 A4 -0.00306 0.00147 -0.02543 0.02333 0.02250 A5 0.03018 -0.00535 0.00657 -0.00296 -0.00223 A6 -0.00011 0.00022 0.00001 -0.00063 0.00047 D1 0.00217 -0.00074 -0.01159 0.00392 0.00424 D2 -0.00213 0.00066 0.01167 -0.00377 -0.00450 D3 0.00476 -0.00184 -0.00162 -0.00793 -0.00600 A5 A6 D1 D2 D3 A5 0.01505 A6 0.00000 0.00126 D1 0.00037 -0.00014 0.00324 D2 -0.00033 0.00002 -0.00311 0.00325 D3 0.00213 -0.00002 0.00164 -0.00162 0.00569 ITU= 0 1 0 1 0 Eigenvalues --- 0.00010 0.00019 0.00051 0.00078 0.00207 Eigenvalues --- 0.09859 0.15162 0.33359 0.53262 0.54573 Eigenvalues --- 0.557551000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.93D-05 Eigenvector: D1 D2 A3 A4 A6 1 0.69732 0.67595 -0.15689 0.14890 -0.07292 D3 R6 A1 R3 A5 1 -0.06886 -0.00032 0.00024 0.00022 0.00021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.91482088D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15384 -0.42617 0.21590 0.05643 Iteration 1 RMS(Cart)= 0.00817859 RMS(Int)= 0.00022590 Iteration 2 RMS(Cart)= 0.00005425 RMS(Int)= 0.00021745 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021745 Iteration 1 RMS(Cart)= 0.00007374 RMS(Int)= 0.00004616 Iteration 2 RMS(Cart)= 0.00002335 RMS(Int)= 0.00005091 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00005413 Iteration 4 RMS(Cart)= 0.00000234 RMS(Int)= 0.00005528 Iteration 5 RMS(Cart)= 0.00000074 RMS(Int)= 0.00005566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.63760 -0.00024 -0.00000 0.00000 0.00000 9.63760 R2 1.81989 -0.00000 -0.00000 -0.00000 -0.00001 1.81989 R3 1.82085 0.00009 0.00114 -0.00044 0.00026 1.82111 R4 1.82004 0.00001 0.00002 0.00002 0.00003 1.82007 R5 1.82003 0.00001 0.00002 0.00002 0.00004 1.82007 R6 7.90399 -0.00027 -0.00680 0.00037 -0.00689 7.89710 A1 1.83130 0.00001 0.00004 -0.00000 0.00004 1.83134 A2 1.83695 -0.00003 -0.00036 -0.00003 -0.00004 1.83691 A3 2.17252 0.00002 -0.00394 0.00035 -0.00327 2.16924 A4 2.17364 0.00001 -0.00412 -0.00041 -0.00421 2.16943 A5 2.79731 -0.00013 0.01357 0.00009 0.01340 2.81071 A6 3.14169 -0.00000 -0.00025 0.00014 -0.00011 3.14158 D1 1.79586 -0.00000 0.00905 0.00085 0.01004 1.80590 D2 -1.79473 0.00000 -0.01293 0.00056 -0.01252 -1.80725 D3 2.69040 -0.00002 -0.01610 -0.00007 -0.01616 2.67424 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.018971 0.001800 NO RMS Displacement 0.008144 0.001200 NO Predicted change in Energy=-9.693752D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.182513 -0.300494 -1.302912 2 8 0 0.191199 0.307143 3.746951 3 1 0 0.976740 0.119733 4.271776 4 1 0 -0.318900 0.934900 4.269788 5 1 0 -0.689288 -1.106799 -1.159717 6 1 0 0.020722 0.025255 -0.419011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.100001 0.000000 3 H 5.709431 0.963140 0.000000 4 H 5.709622 0.963140 1.530746 0.000000 5 H 0.963044 5.181687 5.812155 5.812508 0.000000 6 H 0.963690 4.178967 4.788150 4.788281 1.527843 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.4394344 2.1274424 2.1260207 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.6284563892 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= 78 RedAO= T EigKep= 2.91D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000810 0.001716 0.003192 Rot= 1.000000 -0.000440 0.000243 -0.000034 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920549876 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0032 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 -0.000012059 -0.000019299 0.000319721 2 8 -0.000043949 -0.000071604 -0.000533413 3 1 -0.000015618 0.000016696 0.000011149 4 1 0.000021686 -0.000006810 0.000010652 5 1 0.000000440 0.000000900 -0.000007154 6 1 0.000049500 0.000080117 0.000199045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533413 RMS 0.000157082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286005 RMS 0.000099644 Search for a local minimum. Step number 6 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 4 5 6 DE= -1.65D-07 DEPred=-9.69D-08 R= 1.71D+00 Trust test= 1.71D+00 RLast= 2.78D-02 DXMaxT set to 3.81D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08331 R2 -0.01518 0.55482 R3 0.13126 -0.00501 0.31283 R4 0.00210 -0.00276 0.00856 0.53945 R5 0.00169 -0.00516 0.00952 -0.00616 0.54020 R6 -0.05192 0.00132 -0.11503 -0.00265 -0.00286 A1 0.01404 0.02297 0.02101 0.00292 0.00356 A2 0.00257 -0.00233 0.00451 0.02880 0.03081 A3 -0.00460 -0.00159 -0.00723 -0.00662 -0.00610 A4 -0.00526 -0.00099 -0.00920 -0.00616 -0.00546 A5 -0.02508 0.00060 -0.05636 -0.00104 -0.00111 A6 0.00008 -0.00011 -0.00009 -0.00016 -0.00019 D1 -0.00443 0.00119 -0.00943 -0.00113 -0.00137 D2 0.00440 -0.00118 0.00933 0.00110 0.00133 D3 -0.00291 0.00210 -0.00768 0.00185 0.00128 R6 A1 A2 A3 A4 R6 0.05913 A1 -0.00803 0.15618 A2 0.00052 -0.00251 0.07141 A3 0.00388 0.00091 -0.02146 0.02487 A4 0.00477 0.00060 -0.02290 0.02132 0.02096 A5 0.02858 -0.00486 0.00318 0.00071 0.00112 A6 -0.00007 0.00022 -0.00003 -0.00058 0.00052 D1 0.00412 -0.00092 -0.01105 0.00366 0.00409 D2 -0.00414 0.00084 0.01116 -0.00352 -0.00436 D3 0.00280 -0.00153 -0.00261 -0.00682 -0.00504 A5 A6 D1 D2 D3 A5 0.01472 A6 0.00003 0.00126 D1 0.00120 -0.00013 0.00324 D2 -0.00118 0.00000 -0.00312 0.00327 D3 0.00135 -0.00003 0.00180 -0.00179 0.00530 ITU= 0 0 1 0 1 0 Eigenvalues --- 0.00010 0.00012 0.00050 0.00072 0.00207 Eigenvalues --- 0.09100 0.15241 0.33942 0.53685 0.54573 Eigenvalues --- 0.558091000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.89D-05 Eigenvector: D2 D1 A4 A3 A6 1 0.73336 0.63682 0.16769 -0.13522 -0.07149 A5 R6 D3 R3 A1 1 -0.06244 0.03074 0.01686 -0.00043 -0.00009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.08557956D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10096 0.06638 -0.22559 0.03320 0.02506 Iteration 1 RMS(Cart)= 0.00097169 RMS(Int)= 0.00003162 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00003161 Iteration 1 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000699 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000819 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.63760 -0.00029 -0.00000 0.00000 -0.00000 9.63760 R2 1.81989 -0.00000 0.00000 -0.00000 -0.00000 1.81989 R3 1.82111 -0.00000 0.00050 -0.00007 0.00036 1.82147 R4 1.82007 -0.00001 0.00001 -0.00001 0.00000 1.82007 R5 1.82007 -0.00001 0.00001 -0.00001 0.00000 1.82007 R6 7.89710 -0.00023 -0.00108 0.00011 -0.00104 7.89606 A1 1.83134 0.00001 -0.00001 0.00001 0.00000 1.83134 A2 1.83691 -0.00003 -0.00009 -0.00018 -0.00023 1.83668 A3 2.16924 0.00001 -0.00035 0.00035 0.00005 2.16929 A4 2.16943 0.00001 -0.00066 -0.00022 -0.00083 2.16860 A5 2.81071 -0.00011 0.00156 -0.00010 0.00143 2.81213 A6 3.14158 -0.00000 -0.00021 0.00028 0.00007 3.14165 D1 1.80590 -0.00000 0.00132 -0.00007 0.00127 1.80717 D2 -1.80725 0.00000 -0.00139 -0.00023 -0.00164 -1.80889 D3 2.67424 -0.00001 -0.00198 -0.00001 -0.00198 2.67226 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002131 0.001800 NO RMS Displacement 0.000965 0.001200 YES Predicted change in Energy=-5.096989D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.182431 -0.300152 -1.302739 2 8 0 0.191041 0.306568 3.747252 3 1 0 0.976885 0.120149 4.271976 4 1 0 -0.318625 0.935274 4.269372 5 1 0 -0.689158 -1.106716 -1.160845 6 1 0 0.020245 0.024615 -0.418141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.100000 0.000000 3 H 5.709476 0.963140 0.000000 4 H 5.709049 0.963140 1.530614 0.000000 5 H 0.963043 5.182812 5.813471 5.813284 0.000000 6 H 0.963881 4.178416 4.787639 4.787160 1.527997 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.4511848 2.1274330 2.1260138 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.6276089619 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= 78 RedAO= T EigKep= 2.91D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000014 0.000164 0.000313 Rot= 1.000000 -0.000063 0.000013 -0.000024 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920549928 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0032 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 0.000031352 0.000050736 0.000488356 2 8 -0.000038645 -0.000062224 -0.000513284 3 1 -0.000003971 0.000003048 0.000000839 4 1 0.000004633 -0.000002398 0.000000577 5 1 -0.000000063 -0.000000096 -0.000001431 6 1 0.000006695 0.000010934 0.000024943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513284 RMS 0.000168608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344757 RMS 0.000107853 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -5.12D-08 DEPred=-5.10D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.50D-03 DXMaxT set to 3.81D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07840 R2 -0.01511 0.55478 R3 0.11780 -0.00472 0.27700 R4 0.00026 -0.00268 0.00440 0.53977 R5 -0.00016 -0.00506 0.00533 -0.00581 0.54056 R6 -0.04897 0.00133 -0.10626 -0.00085 -0.00106 A1 0.01353 0.02298 0.01944 0.00248 0.00309 A2 -0.00094 -0.00238 -0.00292 0.02927 0.03134 A3 -0.00043 -0.00175 0.00222 -0.00672 -0.00618 A4 -0.00137 -0.00112 -0.00038 -0.00630 -0.00559 A5 -0.02308 0.00059 -0.05096 -0.00032 -0.00039 A6 0.00013 -0.00010 -0.00001 -0.00020 -0.00024 D1 -0.00321 0.00117 -0.00660 -0.00111 -0.00136 D2 0.00322 -0.00117 0.00660 0.00110 0.00134 D3 -0.00310 0.00215 -0.00803 0.00194 0.00135 R6 A1 A2 A3 A4 R6 0.05726 A1 -0.00785 0.15624 A2 0.00386 -0.00298 0.07230 A3 0.00075 0.00151 -0.02240 0.02447 A4 0.00171 0.00118 -0.02375 0.02107 0.02081 A5 0.02686 -0.00463 0.00446 -0.00032 0.00005 A6 -0.00021 0.00025 -0.00007 -0.00046 0.00061 D1 0.00309 -0.00075 -0.01114 0.00359 0.00402 D2 -0.00313 0.00067 0.01130 -0.00348 -0.00432 D3 0.00278 -0.00156 -0.00210 -0.00680 -0.00509 A5 A6 D1 D2 D3 A5 0.01352 A6 -0.00005 0.00125 D1 0.00075 -0.00011 0.00319 D2 -0.00075 -0.00001 -0.00308 0.00324 D3 0.00117 -0.00007 0.00172 -0.00170 0.00518 ITU= 0 0 0 1 0 1 0 Eigenvalues --- 0.00010 0.00014 0.00050 0.00076 0.00205 Eigenvalues --- 0.09283 0.15220 0.30794 0.53704 0.54573 Eigenvalues --- 0.557941000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.93D-05 Eigenvector: D2 D1 A4 A3 A6 1 0.69086 0.68415 0.15394 -0.15190 -0.07286 D3 A5 R6 A2 A1 1 -0.04935 -0.01088 0.00537 -0.00041 0.00020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.68922281D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 0.80705 0.19295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00042328 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000011 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 9.63760 -0.00034 0.00000 0.00000 -0.00000 9.63760 R2 1.81989 -0.00000 0.00000 0.00000 0.00000 1.81989 R3 1.82147 -0.00014 -0.00007 0.00012 0.00005 1.82152 R4 1.82007 -0.00000 -0.00000 -0.00000 -0.00000 1.82007 R5 1.82007 -0.00000 -0.00000 -0.00000 -0.00000 1.82007 R6 7.89606 -0.00017 0.00020 0.00014 0.00034 7.89641 A1 1.83134 0.00000 -0.00000 0.00000 0.00000 1.83135 A2 1.83668 -0.00001 0.00004 -0.00009 -0.00005 1.83664 A3 2.16929 0.00000 -0.00001 0.00010 0.00009 2.16938 A4 2.16860 0.00000 0.00016 -0.00013 0.00003 2.16863 A5 2.81213 -0.00008 -0.00028 -0.00053 -0.00081 2.81133 A6 3.14165 -0.00000 -0.00001 -0.00011 -0.00012 3.14153 D1 1.80717 -0.00000 -0.00024 -0.00009 -0.00033 1.80684 D2 -1.80889 0.00000 0.00032 -0.00027 0.00005 -1.80884 D3 2.67226 -0.00001 0.00038 -0.00021 0.00017 2.67243 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001094 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-1.217737D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.1 -DE/DX = -0.0003 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.1784 -DE/DX = -0.0002 ! ! A1 A(5,1,6) 104.9282 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2342 -DE/DX = 0.0 ! ! A3 A(3,2,6) 124.2912 -DE/DX = 0.0 ! ! A4 A(4,2,6) 124.2517 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 161.1234 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0035 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 103.5431 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -103.6418 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 153.1092 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01315231 RMS(Int)= 0.00824033 Iteration 2 RMS(Cart)= 0.00006047 RMS(Int)= 0.00824028 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00824028 Iteration 1 RMS(Cart)= 0.00415520 RMS(Int)= 0.00261348 Iteration 2 RMS(Cart)= 0.00131636 RMS(Int)= 0.00288273 Iteration 3 RMS(Cart)= 0.00041748 RMS(Int)= 0.00306557 Iteration 4 RMS(Cart)= 0.00013245 RMS(Int)= 0.00313129 Iteration 5 RMS(Cart)= 0.00004203 RMS(Int)= 0.00315286 Iteration 6 RMS(Cart)= 0.00001334 RMS(Int)= 0.00315977 Iteration 7 RMS(Cart)= 0.00000423 RMS(Int)= 0.00316197 Iteration 8 RMS(Cart)= 0.00000134 RMS(Int)= 0.00316267 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00316289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.183716 -0.302284 -1.318486 2 8 0 0.192905 0.309678 3.760939 3 1 0 0.979136 0.123611 4.285205 4 1 0 -0.316407 0.938912 4.282761 5 1 0 -0.691094 -1.109994 -1.185711 6 1 0 0.017135 0.019815 -0.417832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.130000 0.000000 3 H 5.738899 0.963138 0.000000 4 H 5.738653 0.963138 1.530736 0.000000 5 H 0.963046 5.221711 5.851698 5.851717 0.000000 6 H 0.977378 4.192498 4.801539 4.801204 1.538732 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.7776987 2.1029888 2.1015714 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.5067388529 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= 78 RedAO= T EigKep= 2.96D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000074 0.000093 -0.001361 Rot= 1.000000 0.000111 -0.000062 0.000007 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920353184 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 0.002933656 0.004701515 0.011890241 2 8 -0.000043512 -0.000070689 -0.000530919 3 1 -0.000014286 0.000015790 0.000012214 4 1 0.000020315 -0.000005913 0.000012135 5 1 -0.000037788 -0.000059252 0.000413014 6 1 -0.002858386 -0.004581451 -0.011796685 ------------------------------------------------------------------- Cartesian Forces: Max 0.011890241 RMS 0.004351728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009266429 RMS 0.002862700 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 0.07840 R2 -0.01511 0.55478 R3 0.11780 -0.00472 0.27700 R4 0.00026 -0.00268 0.00440 0.53977 R5 -0.00016 -0.00506 0.00533 -0.00581 0.54056 R6 -0.04897 0.00133 -0.10626 -0.00085 -0.00106 A1 0.01353 0.02298 0.01944 0.00248 0.00309 A2 -0.00094 -0.00238 -0.00292 0.02927 0.03134 A3 -0.00043 -0.00175 0.00222 -0.00672 -0.00618 A4 -0.00137 -0.00112 -0.00038 -0.00630 -0.00559 A5 -0.02308 0.00059 -0.05096 -0.00032 -0.00039 A6 0.00013 -0.00010 -0.00001 -0.00020 -0.00024 D1 -0.00321 0.00117 -0.00660 -0.00111 -0.00136 D2 0.00322 -0.00117 0.00660 0.00110 0.00134 D3 -0.00310 0.00215 -0.00803 0.00194 0.00135 R6 A1 A2 A3 A4 R6 0.05726 A1 -0.00785 0.15624 A2 0.00386 -0.00298 0.07230 A3 0.00075 0.00151 -0.02240 0.02447 A4 0.00171 0.00118 -0.02375 0.02107 0.02081 A5 0.02686 -0.00463 0.00446 -0.00032 0.00005 A6 -0.00021 0.00025 -0.00007 -0.00046 0.00061 D1 0.00309 -0.00075 -0.01114 0.00359 0.00402 D2 -0.00313 0.00067 0.01130 -0.00348 -0.00432 D3 0.00278 -0.00156 -0.00210 -0.00680 -0.00509 A5 A6 D1 D2 D3 A5 0.01352 A6 -0.00005 0.00125 D1 0.00075 -0.00011 0.00319 D2 -0.00075 -0.00001 -0.00308 0.00324 D3 0.00117 -0.00007 0.00172 -0.00170 0.00518 ITU= 0 Eigenvalues --- 0.00010 0.00014 0.00050 0.00075 0.00205 Eigenvalues --- 0.09283 0.15219 0.30736 0.53704 0.54573 Eigenvalues --- 0.557941000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.17496424D-04 EMin= 9.92859507D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03755859 RMS(Int)= 0.00120987 Iteration 2 RMS(Cart)= 0.00106526 RMS(Int)= 0.00041003 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00041003 Iteration 1 RMS(Cart)= 0.00021002 RMS(Int)= 0.00012601 Iteration 2 RMS(Cart)= 0.00006538 RMS(Int)= 0.00013886 Iteration 3 RMS(Cart)= 0.00002036 RMS(Int)= 0.00014742 Iteration 4 RMS(Cart)= 0.00000634 RMS(Int)= 0.00015043 Iteration 5 RMS(Cart)= 0.00000197 RMS(Int)= 0.00015140 Iteration 6 RMS(Cart)= 0.00000061 RMS(Int)= 0.00015170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.69429 -0.00433 0.00000 0.00000 -0.00000 9.69429 R2 1.81989 0.00013 0.00000 0.00003 0.00003 1.81992 R3 1.84698 -0.00927 0.00000 -0.02443 -0.02323 1.82375 R4 1.82007 -0.00001 0.00000 0.00028 0.00028 1.82035 R5 1.82007 -0.00001 0.00000 0.00033 0.00033 1.82040 R6 7.92267 0.00381 0.00000 0.05475 0.05602 7.97869 A1 1.83135 -0.00073 0.00000 -0.00091 -0.00091 1.83044 A2 1.83690 0.00006 0.00000 -0.00121 -0.00135 1.83555 A3 2.16931 -0.00001 0.00000 0.00699 0.00684 2.17615 A4 2.16883 0.00008 0.00000 0.00782 0.00769 2.17652 A5 2.82366 0.00175 0.00000 -0.06576 -0.06505 2.75861 A6 3.14153 0.00000 0.00000 0.00418 0.00418 3.14571 D1 1.80751 0.00023 0.00000 -0.02113 -0.02112 1.78639 D2 -1.80952 -0.00023 0.00000 0.02781 0.02780 -1.78172 D3 2.67320 0.00026 0.00000 0.02881 0.02888 2.70208 Item Value Threshold Converged? Maximum Force 0.007318 0.000450 NO RMS Force 0.002611 0.000300 NO Maximum Displacement 0.095855 0.001800 NO RMS Displacement 0.037179 0.001200 NO Predicted change in Energy=-1.599535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.191052 -0.312931 -1.323614 2 8 0 0.196042 0.314240 3.753167 3 1 0 0.973543 0.115766 4.286104 4 1 0 -0.323176 0.928200 4.283677 5 1 0 -0.694518 -1.111947 -1.134987 6 1 0 0.037119 0.046411 -0.457471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.130000 0.000000 3 H 5.745346 0.963287 0.000000 4 H 5.744526 0.963314 1.530207 0.000000 5 H 0.963060 5.169251 5.803270 5.801897 0.000000 6 H 0.965086 4.222140 4.835619 4.835892 1.528435 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.1575570 2.1038047 2.1025358 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.5623105225 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= 78 RedAO= T EigKep= 2.93D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.006422 -0.009202 -0.008509 Rot= 0.999999 0.001033 -0.000728 -0.000079 Ang= 0.15 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920518805 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0032 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 0.000343397 0.000533026 0.001591695 2 8 0.000012127 0.000056859 -0.000230026 3 1 -0.000068260 -0.000025133 -0.000123269 4 1 0.000021700 -0.000089908 -0.000140280 5 1 -0.000019029 -0.000027684 -0.000014356 6 1 -0.000289935 -0.000447161 -0.001083764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591695 RMS 0.000500024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001018561 RMS 0.000329963 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= -1.66D-04 DEPred=-1.60D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 6.4125D-01 3.0132D-01 Trust test= 1.04D+00 RLast= 1.00D-01 DXMaxT set to 3.81D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07363 R2 -0.01473 0.55477 R3 0.10629 -0.00384 0.24930 R4 -0.00122 -0.00264 0.00106 0.53981 R5 -0.00198 -0.00501 0.00119 -0.00576 0.54063 R6 -0.04470 0.00097 -0.09589 0.00061 0.00075 A1 0.01395 0.02301 0.02028 0.00217 0.00271 A2 0.00056 -0.00242 0.00049 0.02926 0.03132 A3 -0.00100 -0.00173 0.00092 -0.00670 -0.00616 A4 -0.00183 -0.00111 -0.00141 -0.00625 -0.00553 A5 -0.02014 0.00040 -0.04397 0.00033 0.00042 A6 0.00002 -0.00010 -0.00024 -0.00020 -0.00024 D1 -0.00290 0.00115 -0.00585 -0.00102 -0.00124 D2 0.00288 -0.00114 0.00579 0.00101 0.00123 D3 -0.00273 0.00213 -0.00715 0.00203 0.00147 R6 A1 A2 A3 A4 R6 0.05348 A1 -0.00836 0.15659 A2 0.00237 -0.00269 0.07229 A3 0.00131 0.00139 -0.02241 0.02448 A4 0.00218 0.00105 -0.02379 0.02109 0.02084 A5 0.02415 -0.00467 0.00379 -0.00006 0.00023 A6 -0.00011 0.00023 -0.00007 -0.00046 0.00061 D1 0.00281 -0.00077 -0.01124 0.00362 0.00404 D2 -0.00283 0.00069 0.01139 -0.00352 -0.00434 D3 0.00245 -0.00157 -0.00220 -0.00677 -0.00506 A5 A6 D1 D2 D3 A5 0.01184 A6 -0.00000 0.00125 D1 0.00056 -0.00011 0.00317 D2 -0.00054 -0.00001 -0.00306 0.00322 D3 0.00095 -0.00006 0.00170 -0.00168 0.00515 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00016 0.00050 0.00083 0.00205 Eigenvalues --- 0.09293 0.15161 0.28158 0.53706 0.54573 Eigenvalues --- 0.557841000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.60723223D-06 EMin= 9.93793912D-05 Quartic linear search produced a step of 0.09404. Iteration 1 RMS(Cart)= 0.02285926 RMS(Int)= 0.00051069 Iteration 2 RMS(Cart)= 0.00036434 RMS(Int)= 0.00024857 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00024857 Iteration 1 RMS(Cart)= 0.00012650 RMS(Int)= 0.00007861 Iteration 2 RMS(Cart)= 0.00003996 RMS(Int)= 0.00008669 Iteration 3 RMS(Cart)= 0.00001262 RMS(Int)= 0.00009215 Iteration 4 RMS(Cart)= 0.00000399 RMS(Int)= 0.00009411 Iteration 5 RMS(Cart)= 0.00000126 RMS(Int)= 0.00009475 Iteration 6 RMS(Cart)= 0.00000040 RMS(Int)= 0.00009495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.69429 -0.00070 -0.00000 0.00000 0.00000 9.69429 R2 1.81992 0.00003 0.00000 -0.00004 -0.00004 1.81988 R3 1.82375 -0.00102 -0.00218 -0.00175 -0.00317 1.82058 R4 1.82035 -0.00012 0.00003 -0.00032 -0.00030 1.82005 R5 1.82040 -0.00015 0.00003 -0.00038 -0.00035 1.82005 R6 7.97869 0.00020 0.00527 -0.02647 -0.02041 7.95828 A1 1.83044 0.00004 -0.00009 0.00112 0.00103 1.83147 A2 1.83555 0.00011 -0.00013 0.00152 0.00139 1.83694 A3 2.17615 -0.00005 0.00064 -0.00373 -0.00310 2.17305 A4 2.17652 -0.00004 0.00072 0.00106 0.00178 2.17830 A5 2.75861 0.00014 -0.00612 0.04999 0.04426 2.80287 A6 3.14571 -0.00001 0.00039 -0.00893 -0.00853 3.13718 D1 1.78639 0.00001 -0.00199 0.00897 0.00701 1.79340 D2 -1.78172 -0.00001 0.00261 -0.00620 -0.00361 -1.78533 D3 2.70208 0.00003 0.00272 -0.00348 -0.00073 2.70135 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.061942 0.001800 NO RMS Displacement 0.023044 0.001200 NO Predicted change in Energy=-3.594380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.183685 -0.306595 -1.319590 2 8 0 0.196035 0.316591 3.758239 3 1 0 0.976563 0.119147 4.286832 4 1 0 -0.319820 0.933139 4.288690 5 1 0 -0.692951 -1.109743 -1.167765 6 1 0 0.021817 0.027198 -0.439531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.130000 0.000000 3 H 5.741028 0.963130 0.000000 4 H 5.745284 0.963129 1.530750 0.000000 5 H 0.963041 5.204829 5.835245 5.838279 0.000000 6 H 0.963407 4.211339 4.822707 4.826337 1.527695 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.8993413 2.1027562 2.1013267 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.5685198829 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= 78 RedAO= T EigKep= 2.92D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.007731 0.007032 0.006015 Rot= 1.000000 -0.000257 0.000574 0.000393 Ang= -0.08 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920520713 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0032 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 -0.000074552 -0.000113543 0.000067970 2 8 -0.000051064 -0.000083112 -0.000526306 3 1 -0.000009638 0.000020227 0.000015185 4 1 0.000022132 0.000000711 0.000015152 5 1 0.000002198 0.000001340 -0.000007778 6 1 0.000110924 0.000174376 0.000435777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526306 RMS 0.000173800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303268 RMS 0.000113328 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= -1.91D-06 DEPred=-3.59D-06 R= 5.31D-01 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 6.4125D-01 1.5111D-01 Trust test= 5.31D-01 RLast= 5.04D-02 DXMaxT set to 3.81D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08357 R2 -0.01496 0.55475 R3 0.12880 -0.00429 0.29998 R4 -0.00188 -0.00248 -0.00098 0.53886 R5 -0.00271 -0.00482 -0.00111 -0.00691 0.53922 R6 -0.05663 0.00135 -0.12325 0.00073 0.00081 A1 0.01542 0.02288 0.02395 0.00272 0.00339 A2 -0.00177 -0.00239 -0.00470 0.02957 0.03169 A3 -0.00011 -0.00174 0.00286 -0.00689 -0.00638 A4 -0.00150 -0.00109 -0.00078 -0.00649 -0.00582 A5 -0.02748 0.00065 -0.06086 0.00030 0.00033 A6 0.00023 -0.00011 0.00023 -0.00020 -0.00024 D1 -0.00401 0.00121 -0.00851 -0.00122 -0.00150 D2 0.00410 -0.00122 0.00871 0.00124 0.00152 D3 -0.00372 0.00215 -0.00937 0.00211 0.00156 R6 A1 A2 A3 A4 R6 0.06729 A1 -0.00970 0.15637 A2 0.00522 -0.00317 0.07273 A3 0.00019 0.00162 -0.02256 0.02453 A4 0.00165 0.00125 -0.02381 0.02108 0.02080 A5 0.03254 -0.00544 0.00550 -0.00075 -0.00010 A6 -0.00034 0.00025 -0.00011 -0.00044 0.00062 D1 0.00395 -0.00076 -0.01095 0.00349 0.00395 D2 -0.00406 0.00067 0.01107 -0.00337 -0.00424 D3 0.00363 -0.00173 -0.00198 -0.00685 -0.00509 A5 A6 D1 D2 D3 A5 0.01688 A6 -0.00014 0.00125 D1 0.00122 -0.00013 0.00321 D2 -0.00126 0.00001 -0.00310 0.00327 D3 0.00168 -0.00008 0.00181 -0.00180 0.00525 ITU= 1 1 0 Eigenvalues --- 0.00010 0.00017 0.00051 0.00089 0.00205 Eigenvalues --- 0.09295 0.15177 0.34782 0.53522 0.54573 Eigenvalues --- 0.557521000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.93D-05 Eigenvector: D1 D2 A3 A4 A6 1 0.68984 0.68503 -0.15353 0.15161 -0.07267 D3 A5 R6 A1 A2 1 -0.05472 -0.00415 0.00234 0.00032 -0.00031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.47735740D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15959 -0.15959 Iteration 1 RMS(Cart)= 0.00613224 RMS(Int)= 0.00009650 Iteration 2 RMS(Cart)= 0.00006128 RMS(Int)= 0.00006528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006528 Iteration 1 RMS(Cart)= 0.00001891 RMS(Int)= 0.00001180 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00001301 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00001383 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00001413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.69429 -0.00020 0.00000 0.00000 -0.00000 9.69429 R2 1.81988 -0.00000 -0.00001 0.00002 0.00001 1.81990 R3 1.82058 0.00019 -0.00051 0.00133 0.00093 1.82151 R4 1.82005 -0.00000 -0.00005 0.00008 0.00003 1.82008 R5 1.82005 -0.00000 -0.00006 0.00009 0.00004 1.82009 R6 7.95828 -0.00030 -0.00326 -0.00006 -0.00320 7.95507 A1 1.83147 0.00001 0.00017 -0.00030 -0.00013 1.83134 A2 1.83694 -0.00004 0.00022 -0.00022 -0.00012 1.83682 A3 2.17305 0.00002 -0.00050 -0.00260 -0.00322 2.16983 A4 2.17830 0.00001 0.00028 -0.00830 -0.00812 2.17017 A5 2.80287 -0.00015 0.00706 -0.00248 0.00464 2.80752 A6 3.13718 0.00000 -0.00136 0.00586 0.00450 3.14167 D1 1.79340 -0.00001 0.00112 0.01022 0.01132 1.80472 D2 -1.78533 0.00001 -0.00058 -0.01914 -0.01969 -1.80502 D3 2.70135 -0.00002 -0.00012 -0.02439 -0.02448 2.67687 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.012423 0.001800 NO RMS Displacement 0.006160 0.001200 NO Predicted change in Energy=-3.231898D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.184558 -0.303931 -1.318084 2 8 0 0.192988 0.310017 3.761032 3 1 0 0.978052 0.121933 4.286342 4 1 0 -0.317712 0.936833 4.284427 5 1 0 -0.691335 -1.109623 -1.171466 6 1 0 0.020523 0.024509 -0.435376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.130000 0.000000 3 H 5.739566 0.963146 0.000000 4 H 5.739805 0.963148 1.530708 0.000000 5 H 0.963047 5.208353 5.838771 5.839036 0.000000 6 H 0.963901 4.209644 4.818815 4.819054 1.528014 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.3520172 2.1029891 2.1016082 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.5669501384 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= 78 RedAO= T EigKep= 2.92D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002134 0.000604 0.002838 Rot= 1.000000 -0.000639 0.000091 -0.000311 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920521039 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0032 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 0.000037593 0.000060052 0.000516094 2 8 -0.000040224 -0.000063388 -0.000505936 3 1 -0.000018751 0.000014518 0.000004993 4 1 0.000021939 -0.000011559 0.000003609 5 1 -0.000000636 -0.000000796 -0.000004961 6 1 0.000000079 0.000001172 -0.000013799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516094 RMS 0.000172307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347643 RMS 0.000108999 Search for a local minimum. Step number 4 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 4 DE= -3.26D-07 DEPred=-3.23D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.53D-02 DXMaxT set to 3.81D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08218 R2 -0.01526 0.55472 R3 0.12655 -0.00486 0.29654 R4 0.00286 -0.00227 0.00897 0.53669 R5 0.00277 -0.00456 0.01035 -0.00955 0.53604 R6 -0.05282 0.00170 -0.11579 -0.00475 -0.00558 A1 0.01218 0.02267 0.01732 0.00476 0.00585 A2 0.00110 -0.00251 0.00220 0.02986 0.03206 A3 -0.00326 -0.00169 -0.00443 -0.00667 -0.00614 A4 -0.00400 -0.00102 -0.00668 -0.00659 -0.00596 A5 -0.02542 0.00077 -0.05665 -0.00205 -0.00240 A6 0.00026 -0.00010 0.00029 -0.00017 -0.00020 D1 -0.00400 0.00126 -0.00867 -0.00163 -0.00199 D2 0.00406 -0.00126 0.00881 0.00166 0.00203 D3 -0.00262 0.00216 -0.00693 0.00152 0.00088 R6 A1 A2 A3 A4 R6 0.06088 A1 -0.00561 0.15467 A2 0.00253 -0.00314 0.07213 A3 0.00337 0.00122 -0.02207 0.02404 A4 0.00407 0.00115 -0.02342 0.02075 0.02056 A5 0.02942 -0.00359 0.00423 0.00074 0.00104 A6 -0.00036 0.00022 -0.00006 -0.00050 0.00057 D1 0.00377 -0.00044 -0.01089 0.00352 0.00394 D2 -0.00386 0.00033 0.01098 -0.00338 -0.00421 D3 0.00227 -0.00123 -0.00241 -0.00637 -0.00473 A5 A6 D1 D2 D3 A5 0.01541 A6 -0.00016 0.00126 D1 0.00117 -0.00014 0.00316 D2 -0.00120 0.00002 -0.00304 0.00320 D3 0.00104 -0.00008 0.00181 -0.00180 0.00500 ITU= 0 1 1 0 Eigenvalues --- 0.00010 0.00018 0.00050 0.00092 0.00205 Eigenvalues --- 0.09145 0.15189 0.33042 0.53160 0.54572 Eigenvalues --- 0.557231000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.90D-05 Eigenvector: D2 D1 A4 A3 A6 1 0.69615 0.67896 0.15654 -0.15059 -0.07433 D3 A5 R6 R3 A1 1 -0.03985 -0.00909 0.00477 -0.00032 0.00027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.35329514D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93223 0.01574 0.05203 Iteration 1 RMS(Cart)= 0.00142003 RMS(Int)= 0.00001320 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00001309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001309 Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.69429 -0.00035 0.00000 0.00000 0.00000 9.69430 R2 1.81990 0.00000 0.00000 -0.00000 -0.00000 1.81989 R3 1.82151 -0.00016 0.00010 -0.00011 -0.00005 1.82146 R4 1.82008 -0.00002 0.00001 -0.00003 -0.00001 1.82007 R5 1.82009 -0.00002 0.00002 -0.00003 -0.00002 1.82007 R6 7.95507 -0.00015 0.00128 0.00007 0.00131 7.95638 A1 1.83134 0.00001 -0.00004 0.00009 0.00004 1.83138 A2 1.83682 -0.00002 -0.00006 -0.00014 -0.00020 1.83663 A3 2.16983 0.00001 0.00038 0.00046 0.00085 2.17068 A4 2.17017 0.00001 0.00046 -0.00031 0.00016 2.17033 A5 2.80752 -0.00008 -0.00262 0.00008 -0.00256 2.80496 A6 3.14167 -0.00000 0.00014 -0.00037 -0.00023 3.14144 D1 1.80472 -0.00000 -0.00113 -0.00051 -0.00164 1.80308 D2 -1.80502 0.00000 0.00152 -0.00053 0.00099 -1.80403 D3 2.67687 -0.00001 0.00170 0.00017 0.00186 2.67874 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003468 0.001800 NO RMS Displacement 0.001424 0.001200 NO Predicted change in Energy=-5.446367D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.184900 -0.304401 -1.318395 2 8 0 0.193297 0.310296 3.760583 3 1 0 0.977669 0.121456 4.286641 4 1 0 -0.317875 0.936461 4.284279 5 1 0 -0.691339 -1.109911 -1.169630 6 1 0 0.021108 0.025837 -0.436602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.130000 0.000000 3 H 5.740152 0.963139 0.000000 4 H 5.739981 0.963139 1.530579 0.000000 5 H 0.963046 5.206397 5.837187 5.837144 0.000000 6 H 0.963875 4.210336 4.820081 4.819841 1.528017 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.3209653 2.1030150 2.1016401 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.5672229098 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= 78 RedAO= T EigKep= 2.92D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000250 -0.000377 -0.000502 Rot= 1.000000 0.000050 -0.000045 -0.000011 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920521046 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0032 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 0.000034069 0.000055316 0.000488448 2 8 -0.000037027 -0.000059632 -0.000495675 3 1 -0.000002018 0.000000972 -0.000000548 4 1 0.000001917 -0.000001548 -0.000000844 5 1 0.000000047 0.000000031 -0.000001042 6 1 0.000003012 0.000004861 0.000009662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495675 RMS 0.000165590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340074 RMS 0.000106202 Search for a local minimum. Step number 5 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 4 5 DE= -6.64D-09 DEPred=-5.45D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.03D-03 DXMaxT set to 3.81D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08186 R2 -0.01540 0.55472 R3 0.12620 -0.00513 0.29632 R4 0.00351 -0.00230 0.01065 0.53641 R5 0.00349 -0.00458 0.01219 -0.01012 0.53510 R6 -0.05297 0.00189 -0.11654 -0.00585 -0.00683 A1 0.01169 0.02265 0.01619 0.00496 0.00624 A2 0.00222 -0.00284 0.00561 0.03307 0.03541 A3 -0.00324 -0.00156 -0.00477 -0.00857 -0.00814 A4 -0.00407 -0.00089 -0.00717 -0.00867 -0.00818 A5 -0.02569 0.00083 -0.05721 -0.00322 -0.00373 A6 0.00028 -0.00010 0.00036 -0.00015 -0.00019 D1 -0.00429 0.00133 -0.00945 -0.00265 -0.00310 D2 0.00432 -0.00134 0.00954 0.00266 0.00312 D3 -0.00303 0.00218 -0.00781 0.00111 0.00042 R6 A1 A2 A3 A4 R6 0.06146 A1 -0.00494 0.15457 A2 0.00119 -0.00521 0.07961 A3 0.00350 0.00264 -0.02633 0.02630 A4 0.00425 0.00266 -0.02769 0.02299 0.02276 A5 0.02988 -0.00288 0.00271 0.00115 0.00141 A6 -0.00039 0.00019 0.00007 -0.00059 0.00047 D1 0.00413 0.00020 -0.01277 0.00446 0.00486 D2 -0.00419 -0.00031 0.01280 -0.00428 -0.00510 D3 0.00266 -0.00107 -0.00289 -0.00611 -0.00450 A5 A6 D1 D2 D3 A5 0.01544 A6 -0.00021 0.00126 D1 0.00141 -0.00018 0.00357 D2 -0.00143 0.00006 -0.00344 0.00358 D3 0.00114 -0.00009 0.00190 -0.00189 0.00495 ITU= 0 0 1 1 0 Eigenvalues --- 0.00010 0.00016 0.00050 0.00074 0.00204 Eigenvalues --- 0.10168 0.15298 0.33097 0.53251 0.54573 Eigenvalues --- 0.557341000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.87D-05 Eigenvector: D2 D1 A4 A3 A6 1 0.69010 0.68453 0.15519 -0.15296 -0.07385 D3 A5 R6 A1 A2 1 -0.04734 0.00282 -0.00119 0.00023 0.00021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.07009150D-10. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.25979 -0.23798 -0.02181 0.00000 Iteration 1 RMS(Cart)= 0.00028680 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000112 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.69430 -0.00034 0.00000 0.00000 -0.00000 9.69430 R2 1.81989 -0.00000 -0.00000 -0.00000 -0.00000 1.81989 R3 1.82146 -0.00014 0.00001 0.00001 0.00002 1.82148 R4 1.82007 -0.00000 -0.00000 -0.00000 -0.00000 1.82006 R5 1.82007 -0.00000 -0.00000 -0.00000 -0.00001 1.82006 R6 7.95638 -0.00016 0.00027 -0.00003 0.00024 7.95662 A1 1.83138 0.00000 0.00001 0.00000 0.00001 1.83139 A2 1.83663 -0.00000 -0.00005 0.00004 -0.00001 1.83661 A3 2.17068 0.00000 0.00015 -0.00004 0.00011 2.17079 A4 2.17033 -0.00000 -0.00014 0.00001 -0.00013 2.17021 A5 2.80496 -0.00008 -0.00056 0.00004 -0.00052 2.80444 A6 3.14144 -0.00000 0.00004 -0.00003 0.00000 3.14144 D1 1.80308 -0.00000 -0.00018 -0.00014 -0.00032 1.80277 D2 -1.80403 0.00000 -0.00017 -0.00010 -0.00027 -1.80430 D3 2.67874 -0.00001 -0.00005 0.00002 -0.00003 2.67871 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000706 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-5.318085D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.13 -DE/DX = -0.0003 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.2103 -DE/DX = -0.0002 ! ! A1 A(5,1,6) 104.9304 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2309 -DE/DX = 0.0 ! ! A3 A(3,2,6) 124.3707 -DE/DX = 0.0 ! ! A4 A(4,2,6) 124.3509 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 160.7124 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 179.9911 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 103.3091 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -103.3634 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 153.4802 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01321921 RMS(Int)= 0.00823124 Iteration 2 RMS(Cart)= 0.00006148 RMS(Int)= 0.00823119 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00823119 Iteration 1 RMS(Cart)= 0.00416710 RMS(Int)= 0.00260499 Iteration 2 RMS(Cart)= 0.00131727 RMS(Int)= 0.00287308 Iteration 3 RMS(Cart)= 0.00041687 RMS(Int)= 0.00305471 Iteration 4 RMS(Cart)= 0.00013197 RMS(Int)= 0.00311984 Iteration 5 RMS(Cart)= 0.00004179 RMS(Int)= 0.00314116 Iteration 6 RMS(Cart)= 0.00001323 RMS(Int)= 0.00314798 Iteration 7 RMS(Cart)= 0.00000419 RMS(Int)= 0.00315015 Iteration 8 RMS(Cart)= 0.00000133 RMS(Int)= 0.00315083 Iteration 9 RMS(Cart)= 0.00000042 RMS(Int)= 0.00315105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.186179 -0.306392 -1.334077 2 8 0 0.195167 0.313357 3.774356 3 1 0 0.979950 0.124960 4.299956 4 1 0 -0.315616 0.940194 4.297621 5 1 0 -0.693238 -1.113227 -1.194888 6 1 0 0.017875 0.020846 -0.436093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.160000 0.000000 3 H 5.769596 0.963136 0.000000 4 H 5.769468 0.963136 1.530720 0.000000 5 H 0.963049 5.245740 5.875880 5.875950 0.000000 6 H 0.977291 4.224319 4.833899 4.833681 1.538691 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.6524051 2.0789794 2.0776049 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.4473423033 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= 78 RedAO= T EigKep= 2.97D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000082 0.000234 -0.001262 Rot= 1.000000 0.000094 -0.000062 -0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920326684 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 0.002960659 0.004744646 0.011787929 2 8 -0.000042629 -0.000069452 -0.000516677 3 1 -0.000013778 0.000015505 0.000012457 4 1 0.000019771 -0.000005524 0.000012418 5 1 -0.000036053 -0.000056358 0.000411899 6 1 -0.002887970 -0.004628817 -0.011708027 ------------------------------------------------------------------- Cartesian Forces: Max 0.011787929 RMS 0.004330291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009240834 RMS 0.002851635 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 0.08186 R2 -0.01540 0.55472 R3 0.12620 -0.00513 0.29632 R4 0.00351 -0.00230 0.01065 0.53641 R5 0.00349 -0.00458 0.01219 -0.01012 0.53510 R6 -0.05297 0.00189 -0.11654 -0.00585 -0.00683 A1 0.01169 0.02265 0.01619 0.00496 0.00624 A2 0.00222 -0.00284 0.00561 0.03307 0.03541 A3 -0.00324 -0.00156 -0.00477 -0.00857 -0.00814 A4 -0.00407 -0.00089 -0.00717 -0.00867 -0.00818 A5 -0.02569 0.00083 -0.05721 -0.00322 -0.00373 A6 0.00028 -0.00010 0.00036 -0.00015 -0.00019 D1 -0.00429 0.00133 -0.00945 -0.00265 -0.00310 D2 0.00432 -0.00134 0.00954 0.00266 0.00312 D3 -0.00303 0.00218 -0.00781 0.00111 0.00042 R6 A1 A2 A3 A4 R6 0.06146 A1 -0.00494 0.15457 A2 0.00119 -0.00521 0.07961 A3 0.00350 0.00264 -0.02633 0.02630 A4 0.00425 0.00266 -0.02769 0.02299 0.02276 A5 0.02988 -0.00288 0.00271 0.00115 0.00141 A6 -0.00039 0.00019 0.00007 -0.00059 0.00047 D1 0.00413 0.00020 -0.01277 0.00446 0.00486 D2 -0.00419 -0.00031 0.01280 -0.00428 -0.00510 D3 0.00266 -0.00107 -0.00289 -0.00611 -0.00450 A5 A6 D1 D2 D3 A5 0.01544 A6 -0.00021 0.00126 D1 0.00141 -0.00018 0.00357 D2 -0.00143 0.00006 -0.00344 0.00358 D3 0.00114 -0.00009 0.00190 -0.00189 0.00495 ITU= 0 Eigenvalues --- 0.00010 0.00016 0.00050 0.00074 0.00204 Eigenvalues --- 0.10168 0.15298 0.33032 0.53250 0.54573 Eigenvalues --- 0.557341000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.97595468D-04 EMin= 9.87378171D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04919056 RMS(Int)= 0.00210623 Iteration 2 RMS(Cart)= 0.00178754 RMS(Int)= 0.00073581 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00073581 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073581 Iteration 1 RMS(Cart)= 0.00037705 RMS(Int)= 0.00022127 Iteration 2 RMS(Cart)= 0.00011624 RMS(Int)= 0.00024372 Iteration 3 RMS(Cart)= 0.00003584 RMS(Int)= 0.00025852 Iteration 4 RMS(Cart)= 0.00001105 RMS(Int)= 0.00026368 Iteration 5 RMS(Cart)= 0.00000341 RMS(Int)= 0.00026532 Iteration 6 RMS(Cart)= 0.00000105 RMS(Int)= 0.00026583 Iteration 7 RMS(Cart)= 0.00000032 RMS(Int)= 0.00026599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.75099 -0.00429 0.00000 0.00000 0.00000 9.75099 R2 1.81990 0.00013 0.00000 0.00006 0.00006 1.81995 R3 1.84681 -0.00924 0.00000 -0.02296 -0.02086 1.82596 R4 1.82006 -0.00001 0.00000 0.00043 0.00043 1.82049 R5 1.82006 -0.00001 0.00000 0.00051 0.00051 1.82057 R6 7.98281 0.00378 0.00000 0.06395 0.06617 8.04898 A1 1.83140 -0.00072 0.00000 -0.00176 -0.00176 1.82964 A2 1.83687 0.00006 0.00000 0.00128 0.00094 1.83782 A3 2.17072 -0.00001 0.00000 0.00828 0.00791 2.17863 A4 2.17040 0.00008 0.00000 0.01121 0.01088 2.18128 A5 2.81700 0.00177 0.00000 -0.08641 -0.08508 2.73193 A6 3.14145 0.00000 0.00000 0.00735 0.00733 3.14878 D1 1.80345 0.00024 0.00000 -0.03088 -0.03088 1.77257 D2 -1.80499 -0.00024 0.00000 0.04243 0.04243 -1.76256 D3 2.67949 0.00026 0.00000 0.04415 0.04430 2.72378 Item Value Threshold Converged? Maximum Force 0.007320 0.000450 NO RMS Force 0.002606 0.000300 NO Maximum Displacement 0.125882 0.001800 NO RMS Displacement 0.048598 0.001200 NO Predicted change in Energy=-1.504743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.196500 -0.321046 -1.341226 2 8 0 0.200155 0.321172 3.763264 3 1 0 0.973037 0.113906 4.299699 4 1 0 -0.326137 0.925163 4.298388 5 1 0 -0.698173 -1.115083 -1.128274 6 1 0 0.045578 0.055626 -0.484976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.160000 0.000000 3 H 5.777287 0.963363 0.000000 4 H 5.777119 0.963404 1.531663 0.000000 5 H 0.963078 5.176578 5.810873 5.809447 0.000000 6 H 0.966254 4.259337 4.874084 4.875946 1.528907 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.3812018 2.0802019 2.0789825 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.4972004754 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= 78 RedAO= T EigKep= 2.96D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.008816 -0.012096 -0.012028 Rot= 0.999998 0.001512 -0.001057 -0.000119 Ang= 0.21 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920485848 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0032 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 0.000662673 0.001016540 0.002629257 2 8 -0.000027184 0.000010522 -0.000337538 3 1 -0.000253682 0.000129016 -0.000056897 4 1 0.000248461 -0.000196689 -0.000083337 5 1 -0.000035319 -0.000051088 -0.000033566 6 1 -0.000594949 -0.000908301 -0.002117919 ------------------------------------------------------------------- Cartesian Forces: Max 0.002629257 RMS 0.000893228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001866371 RMS 0.000585715 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= -1.59D-04 DEPred=-1.50D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 6.4125D-01 3.9123D-01 Trust test= 1.06D+00 RLast= 1.30D-01 DXMaxT set to 3.91D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07166 R2 -0.01466 0.55469 R3 0.10171 -0.00342 0.23768 R4 0.00001 -0.00222 0.00275 0.53668 R5 -0.00058 -0.00449 0.00300 -0.00981 0.53546 R6 -0.04264 0.00115 -0.09175 -0.00237 -0.00278 A1 0.01263 0.02272 0.01804 0.00410 0.00524 A2 0.00175 -0.00285 0.00459 0.03327 0.03564 A3 -0.00135 -0.00161 -0.00049 -0.00865 -0.00823 A4 -0.00213 -0.00095 -0.00275 -0.00867 -0.00817 A5 -0.01914 0.00044 -0.04174 -0.00169 -0.00195 A6 0.00007 -0.00010 -0.00013 -0.00013 -0.00017 D1 -0.00299 0.00127 -0.00642 -0.00247 -0.00289 D2 0.00297 -0.00128 0.00639 0.00249 0.00291 D3 -0.00267 0.00215 -0.00691 0.00134 0.00067 R6 A1 A2 A3 A4 R6 0.05100 A1 -0.00584 0.15544 A2 0.00166 -0.00547 0.07968 A3 0.00162 0.00305 -0.02643 0.02631 A4 0.00231 0.00301 -0.02776 0.02296 0.02269 A5 0.02328 -0.00291 0.00284 0.00029 0.00049 A6 -0.00017 0.00014 0.00008 -0.00060 0.00047 D1 0.00282 0.00030 -0.01277 0.00435 0.00474 D2 -0.00283 -0.00041 0.01281 -0.00418 -0.00497 D3 0.00229 -0.00118 -0.00285 -0.00623 -0.00461 A5 A6 D1 D2 D3 A5 0.01159 A6 -0.00011 0.00126 D1 0.00070 -0.00017 0.00345 D2 -0.00070 0.00005 -0.00332 0.00346 D3 0.00086 -0.00007 0.00183 -0.00183 0.00495 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00018 0.00051 0.00085 0.00205 Eigenvalues --- 0.10164 0.15253 0.26940 0.53152 0.54573 Eigenvalues --- 0.557061000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.26592784D-05 EMin= 9.89172125D-05 Quartic linear search produced a step of 0.21541. Iteration 1 RMS(Cart)= 0.03121634 RMS(Int)= 0.00281561 Iteration 2 RMS(Cart)= 0.00179720 RMS(Int)= 0.00193787 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00193787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00193787 Iteration 1 RMS(Cart)= 0.00007439 RMS(Int)= 0.00004345 Iteration 2 RMS(Cart)= 0.00002291 RMS(Int)= 0.00004785 Iteration 3 RMS(Cart)= 0.00000706 RMS(Int)= 0.00005075 Iteration 4 RMS(Cart)= 0.00000217 RMS(Int)= 0.00005176 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00005208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.75099 -0.00102 0.00000 0.00000 -0.00000 9.75099 R2 1.81995 0.00005 0.00001 -0.00007 -0.00006 1.81990 R3 1.82596 -0.00187 -0.00449 -0.00108 -0.00521 1.82075 R4 1.82049 -0.00026 0.00009 -0.00054 -0.00045 1.82004 R5 1.82057 -0.00031 0.00011 -0.00064 -0.00053 1.82004 R6 8.04898 0.00054 0.01425 -0.00688 0.00782 8.05680 A1 1.82964 0.00008 -0.00038 0.00199 0.00161 1.83125 A2 1.83782 -0.00013 0.00020 -0.00302 -0.00711 1.83071 A3 2.17863 0.00007 0.00170 0.03033 0.02778 2.20641 A4 2.18128 0.00008 0.00234 0.03320 0.03130 2.21258 A5 2.73193 0.00035 -0.01833 0.01302 -0.00482 2.72711 A6 3.14878 -0.00001 0.00158 -0.01145 -0.00986 3.13892 D1 1.77257 0.00007 -0.00665 -0.05791 -0.06541 1.70717 D2 -1.76256 -0.00007 0.00914 0.11268 0.12266 -1.63990 D3 2.72378 0.00005 0.00954 0.14527 0.15487 2.87865 Item Value Threshold Converged? Maximum Force 0.001436 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.071416 0.001800 NO RMS Displacement 0.030923 0.001200 NO Predicted change in Energy=-7.817456D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.193954 -0.329785 -1.346651 2 8 0 0.224177 0.358964 3.750053 3 1 0 0.964031 0.104820 4.311866 4 1 0 -0.339371 0.900523 4.312846 5 1 0 -0.709189 -1.111787 -1.121999 6 1 0 0.052264 0.057003 -0.499240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.160000 0.000000 3 H 5.792117 0.963124 0.000000 4 H 5.793505 0.963124 1.527089 0.000000 5 H 0.963049 5.174086 5.814351 5.807210 0.000000 6 H 0.963500 4.263476 4.896974 4.901130 1.527648 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.8277015 2.0786964 2.0771918 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.5079432615 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= 78 RedAO= T EigKep= 2.98D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.011293 0.003746 -0.012275 Rot= 0.999994 0.003107 -0.001259 0.000729 Ang= 0.39 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920484085 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0032 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 -0.000048319 -0.000063497 0.000162909 2 8 0.000014227 0.000030274 0.000121226 3 1 0.000362295 -0.000290324 -0.000296918 4 1 -0.000419482 0.000191430 -0.000294775 5 1 0.000004217 -0.000000673 0.000003172 6 1 0.000087063 0.000132790 0.000304386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419482 RMS 0.000206804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000631337 RMS 0.000231895 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= 1.76D-06 DEPred=-7.82D-09 R=-2.26D+02 Trust test=-2.26D+02 RLast= 2.13D-01 DXMaxT set to 1.96D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06847 R2 -0.01373 0.55458 R3 0.09619 -0.00132 0.22953 R4 0.00172 -0.00208 0.00756 0.53818 R5 0.00049 -0.00428 0.00634 -0.00842 0.53670 R6 -0.04023 0.00028 -0.08808 -0.00430 -0.00410 A1 0.01240 0.02273 0.01748 0.00402 0.00515 A2 0.01396 -0.00326 0.03481 0.03874 0.04133 A3 -0.01493 -0.00087 -0.03327 -0.01367 -0.01370 A4 -0.01452 -0.00030 -0.03276 -0.01337 -0.01326 A5 -0.02020 0.00013 -0.04534 -0.00348 -0.00352 A6 0.00022 -0.00010 0.00025 -0.00005 -0.00009 D1 -0.00382 0.00125 -0.00863 -0.00303 -0.00343 D2 0.00389 -0.00126 0.00880 0.00306 0.00347 D3 0.00095 0.00183 0.00148 0.00221 0.00176 R6 A1 A2 A3 A4 R6 0.04935 A1 -0.00561 0.15544 A2 -0.01068 -0.00562 0.09238 A3 0.01506 0.00315 -0.03531 0.03083 A4 0.01461 0.00311 -0.03644 0.02767 0.02752 A5 0.02469 -0.00278 -0.00478 0.00773 0.00739 A6 -0.00033 0.00014 0.00030 -0.00077 0.00031 D1 0.00371 0.00032 -0.01457 0.00591 0.00621 D2 -0.00381 -0.00044 0.01457 -0.00567 -0.00638 D3 -0.00117 -0.00117 -0.00278 -0.00507 -0.00369 A5 A6 D1 D2 D3 A5 0.01352 A6 -0.00022 0.00127 D1 0.00141 -0.00020 0.00365 D2 -0.00144 0.00008 -0.00352 0.00367 D3 -0.00067 -0.00006 0.00161 -0.00164 0.00409 ITU= -1 1 0 Eigenvalues --- 0.00010 0.00023 0.00054 0.00115 0.00209 Eigenvalues --- 0.09851 0.15589 0.28016 0.53900 0.54583 Eigenvalues --- 0.557261000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.95D-05 Eigenvector: D1 D2 A3 A4 A6 1 0.70865 0.66776 -0.15308 0.14273 -0.06627 D3 A5 R6 A2 R3 1 -0.06038 0.00674 -0.00332 0.00247 -0.00067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.73994223D-05. DidBck=T Rises=T En-DIIS coefs: 0.47431 0.52569 Iteration 1 RMS(Cart)= 0.07312441 RMS(Int)= 0.00652302 Iteration 2 RMS(Cart)= 0.00518720 RMS(Int)= 0.00271598 Iteration 3 RMS(Cart)= 0.00002115 RMS(Int)= 0.00271584 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00271584 Iteration 1 RMS(Cart)= 0.00057946 RMS(Int)= 0.00036935 Iteration 2 RMS(Cart)= 0.00018472 RMS(Int)= 0.00040749 Iteration 3 RMS(Cart)= 0.00005890 RMS(Int)= 0.00043354 Iteration 4 RMS(Cart)= 0.00001878 RMS(Int)= 0.00044296 Iteration 5 RMS(Cart)= 0.00000599 RMS(Int)= 0.00044606 Iteration 6 RMS(Cart)= 0.00000191 RMS(Int)= 0.00044706 Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00044738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.75099 -0.00023 0.00000 0.00000 -0.00000 9.75099 R2 1.81990 -0.00000 0.00003 0.00003 0.00006 1.81996 R3 1.82075 0.00010 0.00274 -0.00592 0.00033 1.82108 R4 1.82004 0.00018 0.00024 -0.00031 -0.00007 1.81997 R5 1.82004 0.00018 0.00028 -0.00037 -0.00009 1.81995 R6 8.05680 -0.00025 -0.00411 -0.05737 -0.05775 7.99905 A1 1.83125 -0.00001 -0.00085 0.00070 -0.00015 1.83110 A2 1.83071 0.00063 0.00374 0.01258 0.01096 1.84167 A3 2.20641 -0.00032 -0.01460 -0.03334 -0.05257 2.15384 A4 2.21258 -0.00031 -0.01646 -0.01109 -0.03243 2.18015 A5 2.72711 -0.00013 0.00253 0.10367 0.10852 2.83564 A6 3.13892 0.00000 0.00519 -0.00775 -0.00254 3.13637 D1 1.70717 -0.00004 0.03438 0.08657 0.11833 1.82550 D2 -1.63990 0.00004 -0.06448 -0.09181 -0.15367 -1.79357 D3 2.87865 -0.00002 -0.08141 -0.12687 -0.20911 2.66954 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.157318 0.001800 NO RMS Displacement 0.074557 0.001200 NO Predicted change in Energy=-1.575712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.178340 -0.304722 -1.329670 2 8 0 0.190933 0.315103 3.779640 3 1 0 0.984977 0.129226 4.291966 4 1 0 -0.316646 0.939722 4.308531 5 1 0 -0.696684 -1.106824 -1.205248 6 1 0 0.013717 0.007233 -0.438344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.160000 0.000000 3 H 5.757118 0.963086 0.000000 4 H 5.775559 0.963074 1.533428 0.000000 5 H 0.963083 5.259168 5.880065 5.893601 0.000000 6 H 0.963672 4.232916 4.830534 4.848866 1.527722 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.9629657 2.0785160 2.0770070 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.5069000591 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= 78 RedAO= T EigKep= 2.92D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.004399 0.010173 0.030668 Rot= 0.999984 -0.004560 0.003240 0.000087 Ang= -0.64 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920490304 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0032 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 -0.000054895 -0.000087401 0.000358134 2 8 -0.000169181 -0.000289303 -0.000998831 3 1 -0.000219401 0.000289315 0.000261923 4 1 0.000353215 -0.000063783 0.000251382 5 1 0.000012509 0.000019332 -0.000055136 6 1 0.000077752 0.000131839 0.000182528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998831 RMS 0.000307469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526459 RMS 0.000197156 Search for a local minimum. Step number 4 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 4 DE= -6.22D-06 DEPred=-1.58D-05 R= 3.95D-01 Trust test= 3.95D-01 RLast= 3.17D-01 DXMaxT set to 1.96D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08108 R2 -0.01489 0.55456 R3 0.12531 -0.00394 0.29687 R4 -0.00542 -0.00100 -0.00993 0.53604 R5 -0.00663 -0.00307 -0.01124 -0.01137 0.53275 R6 -0.05277 0.00149 -0.11710 0.00271 0.00284 A1 0.01761 0.02187 0.03011 0.00462 0.00632 A2 -0.00748 -0.00201 -0.01562 0.04629 0.04908 A3 0.00179 -0.00160 0.00591 -0.01801 -0.01823 A4 0.00054 -0.00096 0.00253 -0.01723 -0.01730 A5 -0.02619 0.00072 -0.05938 0.00067 0.00067 A6 0.00003 -0.00008 -0.00019 -0.00013 -0.00019 D1 -0.00261 0.00121 -0.00576 -0.00347 -0.00391 D2 0.00266 -0.00123 0.00588 0.00349 0.00395 D3 -0.00340 0.00201 -0.00873 0.00316 0.00274 R6 A1 A2 A3 A4 R6 0.06180 A1 -0.01068 0.15539 A2 0.01110 -0.01320 0.11471 A3 -0.00200 0.00857 -0.04842 0.03629 A4 -0.00076 0.00799 -0.04808 0.03243 0.03167 A5 0.03070 -0.00561 0.00692 -0.00143 -0.00087 A6 -0.00015 0.00016 0.00044 -0.00084 0.00025 D1 0.00247 0.00080 -0.01551 0.00631 0.00655 D2 -0.00253 -0.00092 0.01546 -0.00599 -0.00666 D3 0.00328 -0.00250 0.00043 -0.00612 -0.00460 A5 A6 D1 D2 D3 A5 0.01659 A6 -0.00012 0.00126 D1 0.00070 -0.00020 0.00368 D2 -0.00072 0.00008 -0.00354 0.00368 D3 0.00173 -0.00004 0.00151 -0.00156 0.00422 ITU= 0 -1 1 0 Eigenvalues --- 0.00010 0.00021 0.00050 0.00120 0.00205 Eigenvalues --- 0.13355 0.16491 0.33710 0.53931 0.54595 Eigenvalues --- 0.556331000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.83D-05 Eigenvector: D2 D1 A4 A3 A6 1 0.70038 0.67514 0.15750 -0.14880 -0.07434 D3 A5 R6 A2 A1 1 -0.03258 -0.00949 0.00474 0.00080 0.00045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.07847003D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75542 -0.23169 0.47627 Iteration 1 RMS(Cart)= 0.01299602 RMS(Int)= 0.00079047 Iteration 2 RMS(Cart)= 0.00015411 RMS(Int)= 0.00077165 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00077165 Iteration 1 RMS(Cart)= 0.00011526 RMS(Int)= 0.00007239 Iteration 2 RMS(Cart)= 0.00003655 RMS(Int)= 0.00007984 Iteration 3 RMS(Cart)= 0.00001159 RMS(Int)= 0.00008491 Iteration 4 RMS(Cart)= 0.00000367 RMS(Int)= 0.00008672 Iteration 5 RMS(Cart)= 0.00000117 RMS(Int)= 0.00008732 Iteration 6 RMS(Cart)= 0.00000037 RMS(Int)= 0.00008751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.75099 -0.00027 0.00000 0.00000 0.00000 9.75099 R2 1.81996 -0.00003 0.00001 -0.00006 -0.00004 1.81992 R3 1.82108 0.00002 0.00240 -0.00194 -0.00027 1.82081 R4 1.81997 -0.00010 0.00023 -0.00005 0.00018 1.82015 R5 1.81995 -0.00009 0.00028 -0.00005 0.00022 1.82017 R6 7.99905 -0.00022 0.01040 -0.00040 0.00927 8.00833 A1 1.83110 0.00009 -0.00073 0.00076 0.00003 1.83113 A2 1.84167 -0.00053 0.00070 -0.00371 -0.00466 1.83700 A3 2.15384 0.00026 -0.00037 0.01109 0.00914 2.16298 A4 2.18015 0.00023 -0.00698 -0.00732 -0.01583 2.16432 A5 2.83564 -0.00015 -0.02425 0.00505 -0.01941 2.81622 A6 3.13637 -0.00000 0.00532 0.00230 0.00762 3.14399 D1 1.82550 0.00008 0.00221 -0.00755 -0.00588 1.81962 D2 -1.79357 -0.00008 -0.02084 -0.00941 -0.02970 -1.82327 D3 2.66954 -0.00003 -0.02261 0.00358 -0.01890 2.65064 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.025289 0.001800 NO RMS Displacement 0.013090 0.001200 NO Predicted change in Energy=-1.964907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.185567 -0.303824 -1.330680 2 8 0 0.190438 0.306264 3.779311 3 1 0 0.982025 0.127887 4.298247 4 1 0 -0.313708 0.943150 4.296950 5 1 0 -0.691759 -1.111279 -1.191866 6 1 0 0.016529 0.017540 -0.445087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.160000 0.000000 3 H 5.764934 0.963183 0.000000 4 H 5.765552 0.963191 1.530876 0.000000 5 H 0.963059 5.244073 5.871833 5.872878 0.000000 6 H 0.963531 4.237824 4.841857 4.842802 1.527606 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.8219215 2.0790792 2.0777686 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.5090306876 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= 78 RedAO= T EigKep= 2.92D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.008231 -0.001641 -0.000878 Rot= 0.999999 -0.000724 -0.000624 -0.001072 Ang= -0.16 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920492612 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0032 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 -0.000057611 -0.000098217 0.000224020 2 8 -0.000031619 -0.000043948 -0.000479325 3 1 -0.000062680 0.000032773 0.000000466 4 1 0.000059681 -0.000047024 -0.000005752 5 1 -0.000002081 -0.000000934 -0.000044299 6 1 0.000094309 0.000157350 0.000304889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479325 RMS 0.000155496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261209 RMS 0.000105083 Search for a local minimum. Step number 5 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 4 5 DE= -2.31D-06 DEPred=-1.96D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 3.2899D-01 1.3914D-01 Trust test= 1.17D+00 RLast= 4.64D-02 DXMaxT set to 1.96D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08540 R2 -0.01454 0.55453 R3 0.13536 -0.00302 0.32026 R4 -0.00496 -0.00094 -0.00873 0.52905 R5 -0.00650 -0.00299 -0.01088 -0.01906 0.52430 R6 -0.05771 0.00113 -0.12862 0.00116 0.00155 A1 0.01856 0.02183 0.03232 0.00968 0.01186 A2 -0.00034 -0.00180 0.00290 0.03269 0.03386 A3 -0.00314 -0.00150 -0.00691 -0.01271 -0.01235 A4 -0.00398 -0.00086 -0.00921 -0.01239 -0.01192 A5 -0.02809 0.00051 -0.06380 -0.00094 -0.00086 A6 -0.00001 -0.00007 -0.00029 -0.00034 -0.00042 D1 -0.00402 0.00109 -0.00929 -0.00123 -0.00133 D2 0.00410 -0.00110 0.00947 0.00125 0.00137 D3 -0.00243 0.00191 -0.00625 0.00317 0.00279 R6 A1 A2 A3 A4 R6 0.06722 A1 -0.01098 0.15203 A2 0.00110 -0.00282 0.09547 A3 0.00426 0.00417 -0.04009 0.03250 A4 0.00499 0.00394 -0.04050 0.02904 0.02864 A5 0.03271 -0.00518 0.00016 0.00279 0.00301 A6 -0.00014 0.00031 0.00004 -0.00069 0.00038 D1 0.00440 -0.00099 -0.01366 0.00566 0.00596 D2 -0.00449 0.00087 0.01365 -0.00536 -0.00608 D3 0.00228 -0.00239 -0.00013 -0.00561 -0.00416 A5 A6 D1 D2 D3 A5 0.01726 A6 -0.00014 0.00126 D1 0.00181 -0.00013 0.00362 D2 -0.00184 0.00001 -0.00349 0.00363 D3 0.00107 -0.00004 0.00149 -0.00154 0.00399 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00010 0.00025 0.00051 0.00125 0.00202 Eigenvalues --- 0.12813 0.15005 0.36592 0.51577 0.54577 Eigenvalues --- 0.555981000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.85D-05 Eigenvector: D1 D2 A3 A4 A6 1 0.69670 0.67630 -0.15708 0.14945 -0.07165 D3 A5 R6 A2 R3 1 -0.06987 0.01294 -0.00611 0.00038 -0.00022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.52396155D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95801 -0.07186 0.07249 0.04136 Iteration 1 RMS(Cart)= 0.00743669 RMS(Int)= 0.00031401 Iteration 2 RMS(Cart)= 0.00004626 RMS(Int)= 0.00030940 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030940 Iteration 1 RMS(Cart)= 0.00003604 RMS(Int)= 0.00002242 Iteration 2 RMS(Cart)= 0.00001139 RMS(Int)= 0.00002472 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00002628 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00002684 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.75099 -0.00023 -0.00000 0.00000 -0.00000 9.75099 R2 1.81992 -0.00000 -0.00000 -0.00001 -0.00002 1.81990 R3 1.82081 0.00010 0.00019 0.00035 0.00033 1.82114 R4 1.82015 -0.00006 0.00002 -0.00012 -0.00010 1.82006 R5 1.82017 -0.00007 0.00002 -0.00014 -0.00011 1.82005 R6 8.00833 -0.00026 0.00586 -0.00020 0.00543 8.01376 A1 1.83113 0.00008 -0.00005 0.00042 0.00037 1.83150 A2 1.83700 -0.00005 -0.00076 0.00024 0.00016 1.83716 A3 2.16298 0.00003 0.00445 -0.00022 0.00486 2.16784 A4 2.16432 0.00002 0.00306 0.00000 0.00369 2.16801 A5 2.81622 -0.00013 -0.01134 -0.00029 -0.01180 2.80443 A6 3.14399 -0.00000 0.00038 -0.00345 -0.00307 3.14092 D1 1.81962 -0.00000 -0.01052 -0.00090 -0.01119 1.80843 D2 -1.82327 0.00001 0.01367 -0.00071 0.01273 -1.81054 D3 2.65064 -0.00001 0.01819 -0.00002 0.01814 2.66878 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.016005 0.001800 NO RMS Displacement 0.007459 0.001200 NO Predicted change in Energy=-1.943046D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.186491 -0.306845 -1.332552 2 8 0 0.193138 0.310214 3.776335 3 1 0 0.980091 0.124743 4.299716 4 1 0 -0.315545 0.940167 4.297893 5 1 0 -0.692597 -1.112497 -1.183396 6 1 0 0.019362 0.023956 -0.451121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.160000 0.000000 3 H 5.767983 0.963132 0.000000 4 H 5.768327 0.963131 1.530880 0.000000 5 H 0.963050 5.235223 5.864569 5.865162 0.000000 6 H 0.963704 4.240698 4.848052 4.848168 1.527952 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.9125986 2.0790985 2.0777804 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.5086280458 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= 78 RedAO= T EigKep= 2.92D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000044 -0.001752 -0.003204 Rot= 1.000000 0.000472 -0.000225 0.000088 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920492903 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0032 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 -0.000002227 -0.000002472 0.000339784 2 8 -0.000047971 -0.000079405 -0.000543843 3 1 -0.000026773 0.000031189 0.000030012 4 1 0.000038969 -0.000009783 0.000030464 5 1 0.000002080 0.000003245 -0.000002493 6 1 0.000035923 0.000057227 0.000146076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543843 RMS 0.000158271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285509 RMS 0.000096639 Search for a local minimum. Step number 6 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 4 5 6 DE= -2.91D-07 DEPred=-1.94D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 2.88D-02 DXMaxT set to 1.96D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07987 R2 -0.01393 0.55444 R3 0.12207 -0.00150 0.28833 R4 -0.00547 -0.00100 -0.01034 0.53177 R5 -0.00736 -0.00305 -0.01341 -0.01570 0.52844 R6 -0.05232 0.00056 -0.11572 0.00180 0.00256 A1 0.02033 0.02214 0.03671 0.00345 0.00424 A2 0.00277 -0.00192 0.01030 0.03114 0.03201 A3 -0.00699 -0.00113 -0.01617 -0.01098 -0.01035 A4 -0.00742 -0.00057 -0.01752 -0.01049 -0.00970 A5 -0.02492 0.00015 -0.05629 -0.00037 -0.00004 A6 -0.00010 -0.00009 -0.00051 -0.00003 -0.00005 D1 -0.00303 0.00098 -0.00693 -0.00151 -0.00163 D2 0.00307 -0.00099 0.00704 0.00151 0.00163 D3 -0.00073 0.00173 -0.00216 0.00235 0.00187 R6 A1 A2 A3 A4 R6 0.06194 A1 -0.01312 0.16384 A2 -0.00207 -0.00082 0.09557 A3 0.00800 0.00101 -0.03966 0.03100 A4 0.00837 0.00051 -0.04029 0.02799 0.02799 A5 0.02966 -0.00647 -0.00175 0.00509 0.00509 A6 -0.00003 -0.00026 -0.00006 -0.00052 0.00056 D1 0.00344 -0.00042 -0.01422 0.00625 0.00644 D2 -0.00351 0.00034 0.01424 -0.00598 -0.00660 D3 0.00062 -0.00088 -0.00059 -0.00479 -0.00356 A5 A6 D1 D2 D3 A5 0.01560 A6 -0.00008 0.00128 D1 0.00129 -0.00016 0.00354 D2 -0.00130 0.00004 -0.00341 0.00355 D3 0.00010 -0.00012 0.00129 -0.00133 0.00364 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00010 0.00013 0.00050 0.00130 0.00209 Eigenvalues --- 0.12896 0.15636 0.33591 0.52098 0.54577 Eigenvalues --- 0.556071000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.85D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.70652 0.66392 -0.16074 0.14533 -0.08481 A6 A5 R6 A1 A2 1 -0.07224 0.02350 -0.01139 0.00046 0.00040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.50219720D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02898 -0.02820 -0.06161 0.03932 0.02150 Iteration 1 RMS(Cart)= 0.00433811 RMS(Int)= 0.00014239 Iteration 2 RMS(Cart)= 0.00001518 RMS(Int)= 0.00014130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014130 Iteration 1 RMS(Cart)= 0.00001210 RMS(Int)= 0.00000748 Iteration 2 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000825 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000877 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.75099 -0.00029 0.00000 0.00000 0.00000 9.75099 R2 1.81990 -0.00000 -0.00000 0.00000 -0.00000 1.81990 R3 1.82114 -0.00003 0.00010 0.00020 0.00023 1.82137 R4 1.82006 -0.00001 0.00001 0.00001 0.00002 1.82007 R5 1.82005 -0.00001 0.00001 0.00001 0.00002 1.82008 R6 8.01376 -0.00020 0.00351 -0.00020 0.00324 8.01699 A1 1.83150 0.00000 -0.00001 -0.00008 -0.00009 1.83140 A2 1.83716 -0.00006 -0.00051 -0.00009 -0.00029 1.83687 A3 2.16784 0.00003 0.00275 -0.00024 0.00281 2.17065 A4 2.16801 0.00003 0.00139 0.00038 0.00207 2.17008 A5 2.80443 -0.00010 -0.00685 0.00002 -0.00690 2.79753 A6 3.14092 0.00000 0.00028 0.00008 0.00036 3.14128 D1 1.80843 0.00000 -0.00612 -0.00038 -0.00640 1.80202 D2 -1.81054 -0.00000 0.00705 -0.00025 0.00670 -1.80384 D3 2.66878 -0.00001 0.00990 0.00001 0.00989 2.67867 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.009746 0.001800 NO RMS Displacement 0.004346 0.001200 NO Predicted change in Energy=-8.646874D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.187536 -0.308278 -1.333683 2 8 0 0.194647 0.312271 3.774590 3 1 0 0.978970 0.123205 4.300645 4 1 0 -0.316663 0.938349 4.298262 5 1 0 -0.693092 -1.113084 -1.178238 6 1 0 0.021633 0.027276 -0.454700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.160000 0.000000 3 H 5.769971 0.963142 0.000000 4 H 5.769711 0.963143 1.530729 0.000000 5 H 0.963049 5.229744 5.860236 5.860216 0.000000 6 H 0.963826 4.242410 4.851700 4.851303 1.527993 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.9506828 2.0791209 2.0778035 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.5080072152 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= 78 RedAO= T EigKep= 2.93D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000561 -0.000739 -0.001900 Rot= 1.000000 0.000230 -0.000173 -0.000025 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920492985 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0032 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 0.000027555 0.000045100 0.000452334 2 8 -0.000040517 -0.000064281 -0.000504307 3 1 -0.000019753 0.000017037 0.000010997 4 1 0.000024314 -0.000010918 0.000010631 5 1 -0.000000716 -0.000001201 -0.000002737 6 1 0.000009116 0.000014263 0.000033081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504307 RMS 0.000161678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322464 RMS 0.000101478 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -8.21D-08 DEPred=-8.65D-08 R= 9.49D-01 Trust test= 9.49D-01 RLast= 1.59D-02 DXMaxT set to 1.96D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08671 R2 -0.01598 0.55466 R3 0.13763 -0.00629 0.32362 R4 -0.00235 -0.00107 -0.00384 0.52885 R5 -0.00350 -0.00316 -0.00534 -0.01899 0.52474 R6 -0.05778 0.00258 -0.12804 -0.00133 -0.00127 A1 0.02047 0.02178 0.03812 0.00592 0.00715 A2 -0.00013 -0.00096 0.00396 0.02898 0.02960 A3 -0.00381 -0.00126 -0.00866 -0.00790 -0.00689 A4 -0.00521 -0.00064 -0.01235 -0.00783 -0.00673 A5 -0.02860 0.00128 -0.06469 -0.00145 -0.00138 A6 -0.00036 -0.00007 -0.00118 -0.00016 -0.00020 D1 -0.00313 0.00094 -0.00719 -0.00175 -0.00192 D2 0.00316 -0.00096 0.00728 0.00175 0.00193 D3 -0.00231 0.00172 -0.00597 0.00121 0.00054 R6 A1 A2 A3 A4 R6 0.06593 A1 -0.01345 0.16206 A2 -0.00015 -0.00208 0.09424 A3 0.00504 -0.00095 -0.03818 0.02747 A4 0.00641 -0.00113 -0.03844 0.02480 0.02510 A5 0.03263 -0.00746 -0.00022 0.00338 0.00397 A6 0.00026 -0.00016 0.00018 -0.00041 0.00065 D1 0.00357 0.00018 -0.01416 0.00608 0.00623 D2 -0.00363 -0.00025 0.01418 -0.00580 -0.00638 D3 0.00225 0.00035 -0.00065 -0.00377 -0.00271 A5 A6 D1 D2 D3 A5 0.01768 A6 0.00011 0.00127 D1 0.00130 -0.00020 0.00362 D2 -0.00132 0.00008 -0.00349 0.00362 D3 0.00094 -0.00022 0.00138 -0.00142 0.00330 ITU= 0 0 1 0 -1 1 0 Eigenvalues --- 0.00010 0.00013 0.00050 0.00138 0.00209 Eigenvalues --- 0.12885 0.15414 0.37137 0.51258 0.54576 Eigenvalues --- 0.556281000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.88D-05 Eigenvector: D2 D1 A4 A3 A6 1 0.69039 0.68590 0.15131 -0.14995 -0.07194 D3 A5 R6 A1 R3 1 -0.04831 -0.00307 0.00140 0.00046 0.00018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.75297356D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.63050 -0.63517 -0.02369 0.02836 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00244435 RMS(Int)= 0.00001271 Iteration 2 RMS(Cart)= 0.00000563 RMS(Int)= 0.00001101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001101 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.75099 -0.00032 -0.00000 0.00000 -0.00000 9.75099 R2 1.81990 0.00000 0.00000 0.00000 0.00000 1.81990 R3 1.82137 -0.00012 0.00015 -0.00007 0.00009 1.82145 R4 1.82007 -0.00001 0.00001 -0.00002 -0.00001 1.82006 R5 1.82008 -0.00001 0.00001 -0.00002 -0.00002 1.82006 R6 8.01699 -0.00016 0.00175 -0.00004 0.00171 8.01871 A1 1.83140 0.00001 -0.00006 0.00007 0.00001 1.83141 A2 1.83687 -0.00003 -0.00005 -0.00016 -0.00023 1.83664 A3 2.17065 0.00002 0.00149 0.00017 0.00164 2.17229 A4 2.17008 0.00001 0.00173 0.00002 0.00173 2.17180 A5 2.79753 -0.00008 -0.00375 0.00021 -0.00354 2.79399 A6 3.14128 0.00000 0.00002 0.00008 0.00010 3.14138 D1 1.80202 -0.00000 -0.00382 -0.00010 -0.00392 1.79810 D2 -1.80384 0.00000 0.00501 -0.00010 0.00492 -1.79892 D3 2.67867 -0.00001 0.00669 0.00011 0.00679 2.68547 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004960 0.001800 NO RMS Displacement 0.002444 0.001200 NO Predicted change in Energy=-1.281949D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.188008 -0.309133 -1.334340 2 8 0 0.195640 0.313810 3.773532 3 1 0 0.978308 0.122336 4.301166 4 1 0 -0.317374 0.937122 4.298819 5 1 0 -0.693510 -1.113334 -1.175614 6 1 0 0.022903 0.028937 -0.456687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.160000 0.000000 3 H 5.771082 0.963135 0.000000 4 H 5.770820 0.963135 1.530580 0.000000 5 H 0.963050 5.226985 5.858069 5.857923 0.000000 6 H 0.963872 4.243318 4.853730 4.853394 1.528034 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.0308358 2.0791049 2.0777850 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.5077962885 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= 78 RedAO= T EigKep= 2.93D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000135 -0.000343 -0.001133 Rot= 1.000000 0.000159 -0.000096 0.000005 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920492998 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0032 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 0.000039357 0.000063855 0.000490247 2 8 -0.000037075 -0.000060531 -0.000488581 3 1 -0.000001255 0.000002074 0.000003075 4 1 0.000002225 0.000000013 0.000003262 5 1 0.000000123 0.000000134 0.000000639 6 1 -0.000003374 -0.000005546 -0.000008642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490247 RMS 0.000164969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336509 RMS 0.000105011 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -1.28D-08 DEPred=-1.28D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.03D-02 DXMaxT set to 1.96D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08844 R2 -0.01552 0.55459 R3 0.14329 -0.00517 0.34068 R4 -0.00322 -0.00062 -0.00712 0.52768 R5 -0.00448 -0.00265 -0.00902 -0.02018 0.52353 R6 -0.06017 0.00215 -0.13530 -0.00036 -0.00019 A1 0.02021 0.02169 0.03851 0.00520 0.00629 A2 -0.00094 -0.00049 0.00030 0.02707 0.02782 A3 -0.00355 -0.00159 -0.00717 -0.00522 -0.00404 A4 -0.00486 -0.00098 -0.01073 -0.00508 -0.00381 A5 -0.03059 0.00101 -0.07027 0.00036 0.00064 A6 -0.00021 -0.00007 -0.00085 -0.00004 -0.00006 D1 -0.00309 0.00085 -0.00699 -0.00178 -0.00200 D2 0.00312 -0.00087 0.00708 0.00176 0.00200 D3 -0.00248 0.00171 -0.00648 0.00052 -0.00024 R6 A1 A2 A3 A4 R6 0.06897 A1 -0.01340 0.16293 A2 0.00100 -0.00343 0.08645 A3 0.00472 -0.00182 -0.03374 0.02366 A4 0.00603 -0.00194 -0.03370 0.02103 0.02133 A5 0.03503 -0.00842 0.00191 0.00233 0.00295 A6 0.00012 -0.00022 0.00039 -0.00046 0.00059 D1 0.00354 0.00070 -0.01340 0.00565 0.00574 D2 -0.00360 -0.00076 0.01341 -0.00535 -0.00587 D3 0.00242 0.00112 -0.00072 -0.00316 -0.00220 A5 A6 D1 D2 D3 A5 0.01943 A6 0.00007 0.00128 D1 0.00111 -0.00026 0.00357 D2 -0.00113 0.00013 -0.00344 0.00357 D3 0.00113 -0.00026 0.00140 -0.00145 0.00309 ITU= 0 0 0 1 0 -1 1 0 Eigenvalues --- 0.00010 0.00014 0.00050 0.00137 0.00210 Eigenvalues --- 0.11711 0.15507 0.39115 0.50945 0.54575 Eigenvalues --- 0.556081000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.88D-05 Eigenvector: D2 D1 A4 A3 A6 1 0.69434 0.68244 0.15236 -0.14819 -0.07228 D3 A5 R6 A1 R3 1 -0.04171 -0.00567 0.00278 0.00055 0.00014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-6.06714663D-10. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.75236 0.24764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00113293 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000089 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.75099 -0.00034 0.00000 0.00000 0.00000 9.75099 R2 1.81990 -0.00000 -0.00000 -0.00000 -0.00000 1.81990 R3 1.82145 -0.00016 -0.00002 0.00001 -0.00001 1.82144 R4 1.82006 0.00000 0.00000 -0.00000 0.00000 1.82006 R5 1.82006 0.00000 0.00000 -0.00000 0.00000 1.82006 R6 8.01871 -0.00015 -0.00042 -0.00062 -0.00105 8.01766 A1 1.83141 -0.00000 -0.00000 0.00001 0.00001 1.83142 A2 1.83664 -0.00001 0.00006 -0.00007 -0.00001 1.83663 A3 2.17229 0.00000 -0.00041 0.00011 -0.00030 2.17199 A4 2.17180 0.00000 -0.00043 0.00020 -0.00023 2.17157 A5 2.79399 -0.00007 0.00088 0.00119 0.00207 2.79606 A6 3.14138 0.00000 -0.00003 0.00009 0.00007 3.14145 D1 1.79810 -0.00000 0.00097 -0.00010 0.00088 1.79898 D2 -1.79892 0.00000 -0.00122 0.00020 -0.00102 -1.79994 D3 2.68547 -0.00000 -0.00168 0.00050 -0.00118 2.68428 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002907 0.001800 NO RMS Displacement 0.001133 0.001200 YES Predicted change in Energy=-1.556810D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.187782 -0.308729 -1.334116 2 8 0 0.195490 0.313602 3.773858 3 1 0 0.978509 0.122654 4.301163 4 1 0 -0.317153 0.937464 4.298857 5 1 0 -0.693398 -1.113204 -1.177152 6 1 0 0.022292 0.027951 -0.455735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.160000 0.000000 3 H 5.770849 0.963136 0.000000 4 H 5.770626 0.963135 1.530576 0.000000 5 H 0.963050 5.228614 5.859569 5.859477 0.000000 6 H 0.963867 4.242764 4.852977 4.852688 1.528035 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.0815734 2.0790712 2.0777473 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.5077335359 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= 78 RedAO= T EigKep= 2.93D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000176 0.000338 0.000364 Rot= 1.000000 -0.000042 0.000025 -0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920493001 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0032 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 0.000037538 0.000060721 0.000485902 2 8 -0.000036764 -0.000060046 -0.000487307 3 1 -0.000001254 0.000001671 0.000002408 4 1 0.000001872 -0.000000197 0.000002478 5 1 0.000000111 0.000000188 0.000000207 6 1 -0.000001503 -0.000002337 -0.000003688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487307 RMS 0.000163921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334937 RMS 0.000104512 Search for a local minimum. Step number 9 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 4 5 6 7 8 9 DE= -2.76D-09 DEPred=-1.56D-09 R= 1.77D+00 Trust test= 1.77D+00 RLast= 2.95D-03 DXMaxT set to 1.96D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08858 R2 -0.01591 0.55461 R3 0.14296 -0.00612 0.33705 R4 -0.00190 -0.00082 -0.00430 0.53119 R5 -0.00287 -0.00288 -0.00540 -0.01607 0.52834 R6 -0.06017 0.00252 -0.13450 -0.00144 -0.00152 A1 0.01957 0.02181 0.03682 0.00200 0.00258 A2 -0.00205 -0.00087 -0.00544 0.02842 0.02974 A3 -0.00336 -0.00141 -0.00508 -0.00565 -0.00471 A4 -0.00469 -0.00080 -0.00867 -0.00544 -0.00440 A5 -0.03014 0.00127 -0.06778 0.00006 0.00012 A6 -0.00024 -0.00007 -0.00095 0.00014 0.00014 D1 -0.00300 0.00094 -0.00635 -0.00236 -0.00273 D2 0.00304 -0.00096 0.00648 0.00234 0.00272 D3 -0.00224 0.00175 -0.00576 0.00015 -0.00071 R6 A1 A2 A3 A4 R6 0.06879 A1 -0.01300 0.16587 A2 0.00245 -0.00524 0.08047 A3 0.00431 -0.00122 -0.03130 0.02182 A4 0.00566 -0.00137 -0.03117 0.01920 0.01951 A5 0.03443 -0.00814 0.00477 0.00088 0.00152 A6 0.00017 -0.00039 0.00034 -0.00045 0.00061 D1 0.00340 0.00128 -0.01271 0.00546 0.00553 D2 -0.00346 -0.00133 0.01274 -0.00516 -0.00566 D3 0.00218 0.00158 -0.00005 -0.00310 -0.00218 A5 A6 D1 D2 D3 A5 0.01808 A6 0.00013 0.00129 D1 0.00077 -0.00026 0.00352 D2 -0.00080 0.00013 -0.00339 0.00353 D3 0.00091 -0.00026 0.00130 -0.00135 0.00290 ITU= 0 0 0 0 1 0 -1 1 0 Eigenvalues --- 0.00010 0.00015 0.00049 0.00060 0.00211 Eigenvalues --- 0.10866 0.15847 0.38626 0.51756 0.54574 Eigenvalues --- 0.556261000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.88D-05 Eigenvector: D2 D1 A4 A3 A6 1 0.69489 0.68168 0.15265 -0.14833 -0.07285 D3 A5 R6 A1 R3 1 -0.04149 -0.00903 0.00446 0.00060 0.00015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.53744103D-10. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.24334 -0.91955 -0.32379 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074166 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.75099 -0.00033 0.00000 0.00000 -0.00000 9.75099 R2 1.81990 -0.00000 -0.00000 -0.00000 -0.00000 1.81990 R3 1.82144 -0.00015 0.00002 -0.00002 -0.00000 1.82144 R4 1.82006 -0.00000 -0.00000 0.00000 0.00000 1.82006 R5 1.82006 0.00000 -0.00000 0.00001 0.00000 1.82006 R6 8.01766 -0.00015 -0.00074 0.00001 -0.00074 8.01693 A1 1.83142 -0.00000 0.00001 -0.00000 0.00001 1.83143 A2 1.83663 -0.00001 -0.00009 0.00005 -0.00004 1.83659 A3 2.17199 0.00000 0.00016 0.00003 0.00019 2.17218 A4 2.17157 0.00000 0.00027 -0.00008 0.00019 2.17177 A5 2.79606 -0.00008 0.00143 0.00002 0.00145 2.79751 A6 3.14145 -0.00000 0.00012 -0.00017 -0.00006 3.14139 D1 1.79898 -0.00000 -0.00018 -0.00007 -0.00025 1.79873 D2 -1.79994 0.00000 0.00033 -0.00005 0.00027 -1.79966 D3 2.68428 -0.00000 0.00073 0.00003 0.00075 2.68503 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002024 0.001800 NO RMS Displacement 0.000742 0.001200 YES Predicted change in Energy=-1.055683D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.16 -DE/DX = -0.0003 ! ! R2 R(1,5) 0.963 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9639 -DE/DX = -0.0002 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.2428 -DE/DX = -0.0002 ! ! A1 A(5,1,6) 104.9325 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2311 -DE/DX = 0.0 ! ! A3 A(3,2,6) 124.4458 -DE/DX = 0.0 ! ! A4 A(4,2,6) 124.422 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 160.2025 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 179.9917 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 103.0739 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -103.1288 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 153.798 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01328680 RMS(Int)= 0.00822214 Iteration 2 RMS(Cart)= 0.00006247 RMS(Int)= 0.00822209 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00822209 Iteration 1 RMS(Cart)= 0.00417881 RMS(Int)= 0.00259631 Iteration 2 RMS(Cart)= 0.00131802 RMS(Int)= 0.00286320 Iteration 3 RMS(Cart)= 0.00041619 RMS(Int)= 0.00304359 Iteration 4 RMS(Cart)= 0.00013147 RMS(Int)= 0.00310813 Iteration 5 RMS(Cart)= 0.00004153 RMS(Int)= 0.00312921 Iteration 6 RMS(Cart)= 0.00001312 RMS(Int)= 0.00313593 Iteration 7 RMS(Cart)= 0.00000415 RMS(Int)= 0.00313806 Iteration 8 RMS(Cart)= 0.00000131 RMS(Int)= 0.00313874 Iteration 9 RMS(Cart)= 0.00000041 RMS(Int)= 0.00313895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.188768 -0.310401 -1.349662 2 8 0 0.197514 0.316965 3.787778 3 1 0 0.980904 0.126353 4.314655 4 1 0 -0.314853 0.941255 4.312539 5 1 0 -0.695360 -1.116395 -1.204039 6 1 0 0.018520 0.021962 -0.454395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.190000 0.000000 3 H 5.800291 0.963136 0.000000 4 H 5.800264 0.963137 1.530704 0.000000 5 H 0.963052 5.269723 5.900023 5.900114 0.000000 6 H 0.977208 4.256184 4.866305 4.866200 1.538651 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.5226656 2.0553789 2.0540463 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3886169885 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= 78 RedAO= T EigKep= 2.98D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000446 0.000666 -0.001075 Rot= 1.000000 0.000090 -0.000048 0.000007 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920300917 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 0.002988258 0.004787995 0.011688526 2 8 -0.000041600 -0.000067639 -0.000501356 3 1 -0.000014134 0.000015434 0.000012073 4 1 0.000019901 -0.000005941 0.000011972 5 1 -0.000034450 -0.000053771 0.000410603 6 1 -0.002917975 -0.004676077 -0.011621819 ------------------------------------------------------------------- Cartesian Forces: Max 0.011688526 RMS 0.004309902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009217630 RMS 0.002841258 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 0.08858 R2 -0.01591 0.55461 R3 0.14296 -0.00612 0.33705 R4 -0.00190 -0.00082 -0.00430 0.53119 R5 -0.00287 -0.00288 -0.00540 -0.01607 0.52834 R6 -0.06017 0.00252 -0.13450 -0.00144 -0.00152 A1 0.01957 0.02181 0.03682 0.00200 0.00258 A2 -0.00205 -0.00087 -0.00544 0.02842 0.02974 A3 -0.00336 -0.00141 -0.00508 -0.00565 -0.00471 A4 -0.00469 -0.00080 -0.00867 -0.00544 -0.00440 A5 -0.03014 0.00127 -0.06778 0.00006 0.00012 A6 -0.00024 -0.00007 -0.00095 0.00014 0.00014 D1 -0.00300 0.00094 -0.00635 -0.00236 -0.00273 D2 0.00304 -0.00096 0.00648 0.00234 0.00272 D3 -0.00224 0.00175 -0.00576 0.00015 -0.00071 R6 A1 A2 A3 A4 R6 0.06879 A1 -0.01300 0.16587 A2 0.00245 -0.00524 0.08047 A3 0.00431 -0.00122 -0.03130 0.02182 A4 0.00566 -0.00137 -0.03117 0.01920 0.01951 A5 0.03443 -0.00814 0.00477 0.00088 0.00152 A6 0.00017 -0.00039 0.00034 -0.00045 0.00061 D1 0.00340 0.00128 -0.01271 0.00546 0.00553 D2 -0.00346 -0.00133 0.01274 -0.00516 -0.00566 D3 0.00218 0.00158 -0.00005 -0.00310 -0.00218 A5 A6 D1 D2 D3 A5 0.01808 A6 0.00013 0.00129 D1 0.00077 -0.00026 0.00352 D2 -0.00080 0.00013 -0.00339 0.00353 D3 0.00091 -0.00026 0.00130 -0.00135 0.00290 ITU= 0 Eigenvalues --- 0.00010 0.00015 0.00049 0.00061 0.00211 Eigenvalues --- 0.10866 0.15846 0.38535 0.51756 0.54574 Eigenvalues --- 0.556261000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.57710044D-04 EMin= 9.88029869D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04394156 RMS(Int)= 0.00165698 Iteration 2 RMS(Cart)= 0.00137057 RMS(Int)= 0.00067282 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00067282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067282 Iteration 1 RMS(Cart)= 0.00034992 RMS(Int)= 0.00020475 Iteration 2 RMS(Cart)= 0.00010770 RMS(Int)= 0.00022551 Iteration 3 RMS(Cart)= 0.00003315 RMS(Int)= 0.00023916 Iteration 4 RMS(Cart)= 0.00001020 RMS(Int)= 0.00024391 Iteration 5 RMS(Cart)= 0.00000314 RMS(Int)= 0.00024542 Iteration 6 RMS(Cart)= 0.00000097 RMS(Int)= 0.00024589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.80768 -0.00425 0.00000 0.00000 -0.00000 9.80768 R2 1.81990 0.00013 0.00000 -0.00008 -0.00008 1.81983 R3 1.84666 -0.00922 0.00000 -0.02010 -0.01814 1.82851 R4 1.82006 -0.00001 0.00000 -0.00015 -0.00015 1.81992 R5 1.82006 -0.00001 0.00000 -0.00017 -0.00017 1.81989 R6 8.04302 0.00376 0.00000 0.06027 0.06232 8.10534 A1 1.83144 -0.00072 0.00000 0.00084 0.00084 1.83228 A2 1.83685 0.00006 0.00000 0.00097 0.00100 1.83785 A3 2.17212 -0.00001 0.00000 0.00922 0.00911 2.18123 A4 2.17196 0.00008 0.00000 -0.01808 -0.01807 2.15390 A5 2.81031 0.00180 0.00000 -0.08279 -0.08160 2.72871 A6 3.14140 0.00000 0.00000 -0.00419 -0.00419 3.13721 D1 1.79942 0.00024 0.00000 -0.00179 -0.00153 1.79790 D2 -1.80036 -0.00024 0.00000 -0.00253 -0.00279 -1.80315 D3 2.68583 0.00027 0.00000 -0.01274 -0.01241 2.67342 Item Value Threshold Converged? Maximum Force 0.007324 0.000450 NO RMS Force 0.002601 0.000300 NO Maximum Displacement 0.115557 0.001800 NO RMS Displacement 0.043378 0.001200 NO Predicted change in Energy=-1.294853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.197840 -0.322743 -1.353309 2 8 0 0.197566 0.306961 3.783151 3 1 0 0.976271 0.120382 4.318212 4 1 0 -0.319512 0.935835 4.297548 5 1 0 -0.696081 -1.119529 -1.142889 6 1 0 0.037555 0.058831 -0.495839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.189999 0.000000 3 H 5.808704 0.963059 0.000000 4 H 5.790596 0.963045 1.531158 0.000000 5 H 0.963010 5.205703 5.844464 5.827923 0.000000 6 H 0.967608 4.289164 4.905105 4.886020 1.531479 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.7770105 2.0571935 2.0561445 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.4371236545 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= 78 RedAO= T EigKep= 2.95D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.009421 -0.015675 -0.005461 Rot= 1.000000 0.000178 -0.000691 -0.000412 Ang= 0.09 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920449725 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0032 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 0.001072468 0.001765657 0.003508194 2 8 -0.000071383 -0.000118518 -0.000685190 3 1 -0.000006466 0.000048362 0.000098264 4 1 0.000042305 0.000024619 0.000121485 5 1 -0.000002757 -0.000015076 0.000224791 6 1 -0.001034168 -0.001705044 -0.003267544 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508194 RMS 0.001329103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002909369 RMS 0.000894088 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= -1.49D-04 DEPred=-1.29D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 3.2899D-01 3.2123D-01 Trust test= 1.15D+00 RLast= 1.07D-01 DXMaxT set to 3.21D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07074 R2 -0.01492 0.55457 R3 0.09842 -0.00377 0.22670 R4 -0.00149 -0.00083 -0.00340 0.53120 R5 -0.00223 -0.00289 -0.00400 -0.01605 0.52836 R6 -0.04151 0.00151 -0.08809 -0.00184 -0.00215 A1 0.01364 0.02205 0.02273 0.00203 0.00263 A2 -0.00146 -0.00091 -0.00389 0.02840 0.02970 A3 -0.00010 -0.00150 0.00240 -0.00562 -0.00468 A4 -0.00099 -0.00091 -0.00013 -0.00541 -0.00437 A5 -0.01831 0.00071 -0.03902 -0.00010 -0.00012 A6 0.00005 -0.00008 -0.00029 0.00014 0.00015 D1 -0.00215 0.00089 -0.00422 -0.00238 -0.00277 D2 0.00216 -0.00091 0.00427 0.00237 0.00275 D3 -0.00243 0.00173 -0.00600 0.00012 -0.00075 R6 A1 A2 A3 A4 R6 0.04931 A1 -0.00694 0.16449 A2 0.00181 -0.00498 0.08045 A3 0.00103 -0.00068 -0.03147 0.02173 A4 0.00192 -0.00073 -0.03136 0.01907 0.01933 A5 0.02221 -0.00486 0.00430 -0.00067 -0.00028 A6 -0.00012 -0.00036 0.00032 -0.00045 0.00061 D1 0.00250 0.00157 -0.01274 0.00529 0.00534 D2 -0.00254 -0.00163 0.01277 -0.00500 -0.00547 D3 0.00233 0.00170 -0.00002 -0.00324 -0.00233 A5 A6 D1 D2 D3 A5 0.01096 A6 0.00000 0.00129 D1 0.00020 -0.00027 0.00348 D2 -0.00021 0.00015 -0.00335 0.00349 D3 0.00083 -0.00028 0.00131 -0.00136 0.00296 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00016 0.00050 0.00072 0.00213 Eigenvalues --- 0.10882 0.15802 0.26033 0.51751 0.54573 Eigenvalues --- 0.556171000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.16903003D-06 EMin= 9.89083556D-05 Quartic linear search produced a step of 0.40748. Iteration 1 RMS(Cart)= 0.03248011 RMS(Int)= 0.00132094 Iteration 2 RMS(Cart)= 0.00089008 RMS(Int)= 0.00048270 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00048270 Iteration 1 RMS(Cart)= 0.00022066 RMS(Int)= 0.00013259 Iteration 2 RMS(Cart)= 0.00006873 RMS(Int)= 0.00014611 Iteration 3 RMS(Cart)= 0.00002141 RMS(Int)= 0.00015512 Iteration 4 RMS(Cart)= 0.00000667 RMS(Int)= 0.00015830 Iteration 5 RMS(Cart)= 0.00000208 RMS(Int)= 0.00015932 Iteration 6 RMS(Cart)= 0.00000065 RMS(Int)= 0.00015964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.80768 -0.00143 -0.00000 0.00000 0.00000 9.80768 R2 1.81983 0.00006 -0.00003 0.00008 0.00005 1.81988 R3 1.82851 -0.00291 -0.00739 -0.00369 -0.00980 1.81872 R4 1.81992 0.00004 -0.00006 0.00020 0.00014 1.82006 R5 1.81989 0.00006 -0.00007 0.00026 0.00019 1.82008 R6 8.10534 0.00095 0.02540 -0.03578 -0.00905 8.09629 A1 1.83228 -0.00039 0.00034 -0.00106 -0.00071 1.83157 A2 1.83785 -0.00010 0.00041 -0.00189 -0.00177 1.83608 A3 2.18123 0.00004 0.00371 0.01807 0.02128 2.20251 A4 2.15390 0.00011 -0.00736 -0.03207 -0.03973 2.11417 A5 2.72871 0.00061 -0.03325 0.06440 0.03183 2.76054 A6 3.13721 0.00002 -0.00171 0.03025 0.02852 3.16573 D1 1.79790 0.00009 -0.00062 -0.04227 -0.04263 1.75527 D2 -1.80315 -0.00010 -0.00114 -0.09787 -0.09927 -1.90242 D3 2.67342 0.00010 -0.00506 -0.02431 -0.02884 2.64458 Item Value Threshold Converged? Maximum Force 0.002310 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.047435 0.001800 NO RMS Displacement 0.032815 0.001200 NO Predicted change in Energy=-2.199792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.212080 -0.303940 -1.348144 2 8 0 0.198776 0.293301 3.790980 3 1 0 0.970761 0.114597 4.338453 4 1 0 -0.304989 0.957199 4.273795 5 1 0 -0.670979 -1.130711 -1.165657 6 1 0 0.016470 0.049292 -0.482552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.190000 0.000000 3 H 5.823373 0.963132 0.000000 4 H 5.762405 0.963146 1.530261 0.000000 5 H 0.963037 5.229965 5.877187 5.837890 0.000000 6 H 0.962423 4.284373 4.914980 4.852883 1.526966 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.0689455 2.0573172 2.0555202 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.4599409167 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= 78 RedAO= T EigKep= 2.92D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.016032 0.015531 0.008693 Rot= 0.999992 -0.002434 -0.001464 -0.002827 Ang= -0.46 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920461186 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0032 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 -0.000285300 -0.000455345 -0.000782609 2 8 -0.000021438 0.000003988 -0.000448998 3 1 0.000023498 -0.000040943 -0.000017078 4 1 -0.000038549 -0.000006937 0.000000142 5 1 -0.000009280 -0.000006976 -0.000016303 6 1 0.000331069 0.000506214 0.001264846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264846 RMS 0.000413215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860734 RMS 0.000277753 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= -1.15D-05 DEPred=-2.20D-05 R= 5.21D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 5.4024D-01 3.8586D-01 Trust test= 5.21D-01 RLast= 1.29D-01 DXMaxT set to 3.86D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07239 R2 -0.01437 0.55453 R3 0.11122 -0.00280 0.27792 R4 -0.00127 -0.00084 -0.00296 0.53119 R5 -0.00208 -0.00290 -0.00379 -0.01606 0.52835 R6 -0.04462 0.00103 -0.10423 -0.00204 -0.00227 A1 0.01323 0.02221 0.02394 0.00209 0.00269 A2 -0.00124 -0.00089 -0.00293 0.02841 0.02971 A3 -0.00052 -0.00151 0.00111 -0.00563 -0.00468 A4 -0.00179 -0.00091 -0.00244 -0.00542 -0.00437 A5 -0.02545 0.00067 -0.06033 -0.00015 -0.00009 A6 0.00007 -0.00008 -0.00030 0.00014 0.00015 D1 -0.00324 0.00089 -0.00747 -0.00239 -0.00276 D2 0.00318 -0.00090 0.00741 0.00238 0.00275 D3 -0.00327 0.00172 -0.00860 0.00011 -0.00075 R6 A1 A2 A3 A4 R6 0.05385 A1 -0.00690 0.16417 A2 0.00152 -0.00498 0.08046 A3 0.00149 -0.00075 -0.03149 0.02176 A4 0.00279 -0.00088 -0.03140 0.01911 0.01940 A5 0.03000 -0.00620 0.00388 -0.00026 0.00041 A6 -0.00013 -0.00035 0.00032 -0.00045 0.00061 D1 0.00369 0.00137 -0.01280 0.00535 0.00545 D2 -0.00367 -0.00145 0.01283 -0.00506 -0.00558 D3 0.00327 0.00155 -0.00007 -0.00319 -0.00224 A5 A6 D1 D2 D3 A5 0.01771 A6 0.00002 0.00129 D1 0.00123 -0.00027 0.00364 D2 -0.00124 0.00015 -0.00351 0.00364 D3 0.00168 -0.00028 0.00144 -0.00149 0.00307 ITU= 1 1 0 Eigenvalues --- 0.00010 0.00020 0.00050 0.00067 0.00213 Eigenvalues --- 0.10894 0.15941 0.31614 0.51749 0.54573 Eigenvalues --- 0.556131000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.57D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.72470 0.62877 -0.17261 0.13832 -0.12339 A6 A5 R6 A1 A2 1 -0.08186 0.08010 -0.04669 0.00143 -0.00143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.73500160D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.12612 0.87388 Iteration 1 RMS(Cart)= 0.04297641 RMS(Int)= 0.00179661 Iteration 2 RMS(Cart)= 0.00157935 RMS(Int)= 0.00026752 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00026751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026751 Iteration 1 RMS(Cart)= 0.00010623 RMS(Int)= 0.00006656 Iteration 2 RMS(Cart)= 0.00003366 RMS(Int)= 0.00007341 Iteration 3 RMS(Cart)= 0.00001067 RMS(Int)= 0.00007806 Iteration 4 RMS(Cart)= 0.00000338 RMS(Int)= 0.00007973 Iteration 5 RMS(Cart)= 0.00000107 RMS(Int)= 0.00008027 Iteration 6 RMS(Cart)= 0.00000034 RMS(Int)= 0.00008045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.80768 0.00010 -0.00000 0.00000 0.00000 9.80768 R2 1.81988 0.00001 -0.00004 0.00002 -0.00002 1.81985 R3 1.81872 0.00086 0.00856 -0.00533 0.00389 1.82261 R4 1.82006 0.00002 -0.00012 0.00004 -0.00008 1.81998 R5 1.82008 0.00002 -0.00017 0.00004 -0.00013 1.81996 R6 8.09629 -0.00057 0.00791 -0.04078 -0.03220 8.06409 A1 1.83157 0.00003 0.00062 -0.00001 0.00061 1.83218 A2 1.83608 0.00003 0.00155 -0.00086 0.00070 1.83678 A3 2.20251 -0.00003 -0.01860 -0.01347 -0.03224 2.17028 A4 2.11417 0.00000 0.03472 0.01810 0.05280 2.16697 A5 2.76054 -0.00027 -0.02782 0.08180 0.05423 2.81477 A6 3.16573 0.00001 -0.02492 -0.00355 -0.02847 3.13726 D1 1.75527 -0.00005 0.03725 0.02334 0.06093 1.81620 D2 -1.90242 0.00005 0.08675 0.01278 0.09919 -1.80323 D3 2.64458 -0.00002 0.02520 0.00134 0.02698 2.67156 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.075715 0.001800 NO RMS Displacement 0.043273 0.001200 NO Predicted change in Energy=-4.714255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.185428 -0.309116 -1.346581 2 8 0 0.195974 0.312977 3.791865 3 1 0 0.982640 0.130016 4.316487 4 1 0 -0.314566 0.942379 4.312176 5 1 0 -0.696476 -1.113110 -1.205724 6 1 0 0.015815 0.016592 -0.461347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.190000 0.000000 3 H 5.798928 0.963092 0.000000 4 H 5.796934 0.963079 1.530586 0.000000 5 H 0.963025 5.273147 5.904202 5.900687 0.000000 6 H 0.964481 4.267331 4.875994 4.873680 1.528948 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.4065176 2.0551399 2.0538168 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.4455966356 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= 78 RedAO= T EigKep= 2.93D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.028558 -0.000290 0.001682 Rot= 0.999988 0.001950 0.002546 0.003703 Ang= 0.56 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920465101 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0032 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 0.000194318 0.000327050 0.000974908 2 8 -0.000047944 -0.000089514 -0.000543055 3 1 0.000026340 0.000000146 0.000030875 4 1 -0.000015849 0.000032341 0.000041484 5 1 0.000002339 -0.000000937 0.000069063 6 1 -0.000159204 -0.000269086 -0.000573274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974908 RMS 0.000319394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601617 RMS 0.000210055 Search for a local minimum. Step number 4 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 4 DE= -3.91D-06 DEPred=-4.71D-06 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 6.4894D-01 4.5409D-01 Trust test= 8.30D-01 RLast= 1.51D-01 DXMaxT set to 4.54D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08053 R2 -0.01441 0.55441 R3 0.12967 -0.00292 0.32030 R4 -0.00175 -0.00100 -0.00400 0.53109 R5 -0.00279 -0.00311 -0.00536 -0.01617 0.52823 R6 -0.05251 0.00120 -0.12216 -0.00144 -0.00140 A1 0.01544 0.02280 0.02918 0.00253 0.00319 A2 -0.00111 -0.00068 -0.00213 0.02852 0.02984 A3 -0.00094 -0.00162 -0.00001 -0.00566 -0.00470 A4 -0.00196 -0.00112 -0.00297 -0.00566 -0.00467 A5 -0.02873 0.00069 -0.06816 -0.00009 0.00004 A6 0.00008 -0.00013 -0.00030 0.00008 0.00007 D1 -0.00376 0.00093 -0.00880 -0.00230 -0.00263 D2 0.00380 -0.00092 0.00899 0.00227 0.00260 D3 -0.00346 0.00175 -0.00914 0.00011 -0.00075 R6 A1 A2 A3 A4 R6 0.06136 A1 -0.00965 0.16246 A2 0.00117 -0.00556 0.08028 A3 0.00201 -0.00058 -0.03146 0.02178 A4 0.00320 -0.00002 -0.03120 0.01900 0.01907 A5 0.03328 -0.00699 0.00356 -0.00004 0.00050 A6 -0.00008 -0.00013 0.00038 -0.00048 0.00053 D1 0.00416 0.00099 -0.01291 0.00544 0.00556 D2 -0.00424 -0.00104 0.01295 -0.00516 -0.00569 D3 0.00345 0.00147 -0.00009 -0.00319 -0.00219 A5 A6 D1 D2 D3 A5 0.01930 A6 0.00003 0.00128 D1 0.00156 -0.00025 0.00368 D2 -0.00162 0.00013 -0.00356 0.00371 D3 0.00187 -0.00027 0.00146 -0.00150 0.00310 ITU= 1 1 1 0 Eigenvalues --- 0.00010 0.00019 0.00050 0.00089 0.00204 Eigenvalues --- 0.10841 0.15720 0.36024 0.51735 0.54573 Eigenvalues --- 0.556111000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.86D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.72114 0.63922 -0.16971 0.14199 -0.11287 A6 A5 R6 R3 A1 1 -0.07786 0.05368 -0.02672 0.00115 0.00060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.06764449D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67927 -0.23451 0.55524 Iteration 1 RMS(Cart)= 0.01781597 RMS(Int)= 0.00042005 Iteration 2 RMS(Cart)= 0.00025070 RMS(Int)= 0.00030971 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00030971 Iteration 1 RMS(Cart)= 0.00013925 RMS(Int)= 0.00008525 Iteration 2 RMS(Cart)= 0.00004374 RMS(Int)= 0.00009398 Iteration 3 RMS(Cart)= 0.00001374 RMS(Int)= 0.00009985 Iteration 4 RMS(Cart)= 0.00000431 RMS(Int)= 0.00010194 Iteration 5 RMS(Cart)= 0.00000136 RMS(Int)= 0.00010262 Iteration 6 RMS(Cart)= 0.00000043 RMS(Int)= 0.00010283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.80768 -0.00053 -0.00000 0.00000 0.00000 9.80768 R2 1.81985 0.00001 -0.00002 0.00007 0.00005 1.81990 R3 1.82261 -0.00060 0.00419 -0.00453 -0.00116 1.82144 R4 1.81998 0.00004 -0.00005 0.00012 0.00006 1.82004 R5 1.81996 0.00005 -0.00007 0.00014 0.00008 1.82003 R6 8.06409 0.00005 0.01536 0.00124 0.01574 8.07982 A1 1.83218 -0.00012 0.00020 -0.00082 -0.00062 1.83156 A2 1.83678 -0.00002 0.00076 -0.00083 -0.00039 1.83640 A3 2.17028 0.00000 -0.00148 0.00651 0.00469 2.17497 A4 2.16697 0.00002 0.00512 0.00653 0.01135 2.17832 A5 2.81477 0.00001 -0.03507 0.00644 -0.02907 2.78569 A6 3.13726 0.00001 -0.00670 0.01073 0.00403 3.14128 D1 1.81620 0.00001 0.00413 -0.02350 -0.01939 1.79681 D2 -1.80323 -0.00001 0.02331 0.00491 0.02822 -1.77501 D3 2.67156 0.00001 0.00736 0.02585 0.03333 2.70489 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.042032 0.001800 NO RMS Displacement 0.017931 0.001200 NO Predicted change in Energy=-7.914268D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.189105 -0.315128 -1.350681 2 8 0 0.199832 0.320913 3.785493 3 1 0 0.979257 0.124924 4.316243 4 1 0 -0.319526 0.934459 4.315992 5 1 0 -0.699845 -1.114289 -1.183481 6 1 0 0.027345 0.028859 -0.476691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.190000 0.000000 3 H 5.802822 0.963126 0.000000 4 H 5.804280 0.963120 1.530419 0.000000 5 H 0.963052 5.249755 5.882347 5.881005 0.000000 6 H 0.963866 4.275659 4.887492 4.889810 1.528119 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.2455407 2.0553663 2.0540486 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.4484085323 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= 78 RedAO= T EigKep= 2.94D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002344 -0.003386 -0.006912 Rot= 0.999999 0.000930 -0.000491 0.000069 Ang= 0.12 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920465739 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0032 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 0.000043910 0.000072158 0.000478617 2 8 -0.000033622 -0.000062162 -0.000461264 3 1 0.000018735 -0.000011798 -0.000004346 4 1 -0.000020873 0.000015515 -0.000001915 5 1 0.000003490 0.000004003 0.000010131 6 1 -0.000011640 -0.000017716 -0.000021223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478617 RMS 0.000159197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332600 RMS 0.000104377 Search for a local minimum. Step number 5 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 4 5 DE= -6.38D-07 DEPred=-7.91D-07 R= 8.06D-01 Trust test= 8.06D-01 RLast= 5.95D-02 DXMaxT set to 4.54D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.09368 R2 -0.01532 0.55444 R3 0.16041 -0.00515 0.39220 R4 -0.00265 -0.00100 -0.00636 0.53106 R5 -0.00414 -0.00309 -0.00883 -0.01616 0.52831 R6 -0.06589 0.00219 -0.15336 -0.00046 0.00004 A1 0.02187 0.02251 0.04485 0.00216 0.00257 A2 0.00335 -0.00105 0.00814 0.02764 0.02868 A3 -0.00228 -0.00152 -0.00313 -0.00536 -0.00430 A4 -0.00405 -0.00100 -0.00801 -0.00548 -0.00440 A5 -0.03495 0.00120 -0.08266 0.00048 0.00085 A6 -0.00041 -0.00011 -0.00151 0.00009 0.00010 D1 -0.00527 0.00107 -0.01226 -0.00202 -0.00227 D2 0.00537 -0.00107 0.01257 0.00196 0.00219 D3 -0.00497 0.00188 -0.01264 0.00027 -0.00054 R6 A1 A2 A3 A4 R6 0.07491 A1 -0.01638 0.16547 A2 -0.00323 -0.00250 0.08065 A3 0.00332 -0.00156 -0.03166 0.02189 A4 0.00537 -0.00112 -0.03204 0.01927 0.01945 A5 0.03957 -0.01040 0.00160 0.00054 0.00158 A6 0.00044 -0.00033 0.00012 -0.00039 0.00062 D1 0.00564 -0.00004 -0.01306 0.00551 0.00584 D2 -0.00577 0.00006 0.01306 -0.00523 -0.00598 D3 0.00497 0.00065 -0.00039 -0.00311 -0.00194 A5 A6 D1 D2 D3 A5 0.02220 A6 0.00031 0.00129 D1 0.00220 -0.00016 0.00373 D2 -0.00227 0.00003 -0.00360 0.00374 D3 0.00257 -0.00020 0.00156 -0.00160 0.00326 ITU= 0 1 1 1 0 Eigenvalues --- 0.00010 0.00018 0.00049 0.00091 0.00199 Eigenvalues --- 0.10939 0.15671 0.44867 0.51767 0.54576 Eigenvalues --- 0.556161000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.57D-05 Eigenvector: D2 D1 A4 A3 A6 1 0.69757 0.67200 0.17076 -0.16087 -0.07621 D3 A5 R6 A1 R3 1 -0.03104 0.00285 -0.00125 -0.00036 -0.00023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.92292881D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.76589 0.14389 0.07548 0.01473 Iteration 1 RMS(Cart)= 0.00369653 RMS(Int)= 0.00006420 Iteration 2 RMS(Cart)= 0.00001688 RMS(Int)= 0.00006054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006054 Iteration 1 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000811 Iteration 2 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000894 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000950 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.80768 -0.00033 -0.00000 0.00000 -0.00000 9.80768 R2 1.81990 -0.00000 -0.00001 0.00001 -0.00000 1.81990 R3 1.82144 -0.00016 0.00007 -0.00007 -0.00009 1.82135 R4 1.82004 0.00002 -0.00001 0.00003 0.00002 1.82006 R5 1.82003 0.00002 -0.00001 0.00004 0.00003 1.82006 R6 8.07982 -0.00014 -0.00065 0.00020 -0.00053 8.07930 A1 1.83156 -0.00002 0.00010 -0.00020 -0.00010 1.83146 A2 1.83640 0.00002 0.00005 0.00011 0.00026 1.83666 A3 2.17497 -0.00001 0.00150 -0.00208 -0.00046 2.17451 A4 2.17832 -0.00001 -0.00684 0.00203 -0.00471 2.17361 A5 2.78569 -0.00007 0.00145 -0.00025 0.00116 2.78686 A6 3.14128 -0.00000 0.00121 -0.00072 0.00049 3.14177 D1 1.79681 -0.00001 -0.00033 -0.00113 -0.00150 1.79531 D2 -1.77501 0.00000 -0.01409 -0.00087 -0.01492 -1.78993 D3 2.70489 -0.00001 -0.00981 -0.00052 -0.01043 2.69446 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006096 0.001800 NO RMS Displacement 0.003703 0.001200 NO Predicted change in Energy=-3.753431D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.190147 -0.313699 -1.350048 2 8 0 0.198440 0.318016 3.786686 3 1 0 0.979026 0.124088 4.316506 4 1 0 -0.317417 0.937685 4.313501 5 1 0 -0.696796 -1.115772 -1.184359 6 1 0 0.024853 0.029420 -0.475410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.190000 0.000000 3 H 5.802452 0.963137 0.000000 4 H 5.801547 0.963137 1.530593 0.000000 5 H 0.963051 5.250570 5.882614 5.881078 0.000000 6 H 0.963819 4.275381 4.886907 4.886282 1.528022 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.9553344 2.0554818 2.0541967 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.4488996188 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= 78 RedAO= T EigKep= 2.94D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001676 0.000540 0.001207 Rot= 1.000000 -0.000303 -0.000013 -0.000210 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920465777 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0032 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 0.000031613 0.000052027 0.000447883 2 8 -0.000037703 -0.000060390 -0.000475048 3 1 -0.000004914 0.000005080 0.000003329 4 1 0.000007096 -0.000002045 0.000003798 5 1 -0.000000260 -0.000001059 0.000000611 6 1 0.000004170 0.000006387 0.000019426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475048 RMS 0.000155566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317775 RMS 0.000099207 Search for a local minimum. Step number 6 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 4 5 6 DE= -3.79D-08 DEPred=-3.75D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.89D-02 DXMaxT set to 4.54D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08859 R2 -0.01511 0.55455 R3 0.14857 -0.00469 0.36470 R4 -0.00061 -0.00140 -0.00161 0.53146 R5 -0.00105 -0.00356 -0.00163 -0.01594 0.52820 R6 -0.06187 0.00192 -0.14402 -0.00181 -0.00215 A1 0.01562 0.02276 0.03040 0.00379 0.00509 A2 0.00144 -0.00201 0.00390 0.03050 0.03197 A3 -0.00084 -0.00103 0.00012 -0.00710 -0.00637 A4 -0.00221 -0.00047 -0.00382 -0.00751 -0.00685 A5 -0.03276 0.00111 -0.07760 -0.00046 -0.00058 A6 -0.00014 -0.00010 -0.00090 -0.00003 -0.00005 D1 -0.00484 0.00117 -0.01128 -0.00243 -0.00277 D2 0.00455 -0.00117 0.01071 0.00251 0.00290 D3 -0.00527 0.00185 -0.01335 0.00048 -0.00027 R6 A1 A2 A3 A4 R6 0.07186 A1 -0.01130 0.16001 A2 -0.00066 -0.00358 0.08812 A3 0.00162 -0.00041 -0.03554 0.02388 A4 0.00330 0.00049 -0.03624 0.02138 0.02168 A5 0.03788 -0.00755 0.00248 -0.00012 0.00074 A6 0.00019 -0.00016 -0.00010 -0.00031 0.00070 D1 0.00518 0.00033 -0.01382 0.00589 0.00624 D2 -0.00498 -0.00067 0.01384 -0.00559 -0.00634 D3 0.00528 0.00037 -0.00006 -0.00326 -0.00208 A5 A6 D1 D2 D3 A5 0.02129 A6 0.00018 0.00129 D1 0.00202 -0.00015 0.00380 D2 -0.00191 0.00003 -0.00365 0.00376 D3 0.00273 -0.00020 0.00154 -0.00159 0.00327 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00009 0.00018 0.00049 0.00098 0.00200 Eigenvalues --- 0.12010 0.15522 0.41683 0.51868 0.54571 Eigenvalues --- 0.556411000.000001000.000001000.000001000.00000 Eigenvalue 1 is 8.86D-05 Eigenvector: D2 D1 A4 A3 A6 1 0.73950 0.63187 0.17243 -0.13387 -0.06676 D3 A5 R6 R3 A1 1 0.03618 -0.01929 0.00959 0.00049 0.00047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.46172234D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.35226 -0.25437 -0.05736 -0.00709 -0.03344 Iteration 1 RMS(Cart)= 0.00074666 RMS(Int)= 0.00002098 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00002097 Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.80768 -0.00032 0.00000 0.00000 -0.00000 9.80768 R2 1.81990 0.00000 0.00000 -0.00000 0.00000 1.81991 R3 1.82135 -0.00013 -0.00031 0.00026 0.00000 1.82136 R4 1.82006 -0.00000 0.00002 -0.00002 -0.00000 1.82006 R5 1.82006 -0.00000 0.00002 -0.00002 -0.00000 1.82006 R6 8.07930 -0.00015 -0.00025 -0.00021 -0.00041 8.07889 A1 1.83146 -0.00000 -0.00010 0.00008 -0.00002 1.83144 A2 1.83666 -0.00001 0.00002 -0.00011 -0.00010 1.83655 A3 2.17451 0.00000 -0.00030 0.00011 -0.00022 2.17429 A4 2.17361 0.00000 0.00026 0.00002 0.00026 2.17387 A5 2.78686 -0.00008 0.00083 -0.00008 0.00078 2.78764 A6 3.14177 0.00000 0.00037 -0.00055 -0.00018 3.14159 D1 1.79531 -0.00000 -0.00138 -0.00014 -0.00152 1.79379 D2 -1.78993 0.00000 -0.00179 -0.00007 -0.00187 -1.79180 D3 2.69446 -0.00001 -0.00028 0.00007 -0.00020 2.69426 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001314 0.001800 YES RMS Displacement 0.000751 0.001200 YES Predicted change in Energy=-2.530581D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.19 -DE/DX = -0.0003 ! ! R2 R(1,5) 0.9631 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.2754 -DE/DX = -0.0002 ! ! A1 A(5,1,6) 104.9348 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2327 -DE/DX = 0.0 ! ! A3 A(3,2,6) 124.5902 -DE/DX = 0.0 ! ! A4 A(4,2,6) 124.5386 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 159.6753 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0102 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 102.8634 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -102.5554 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 154.3811 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01337935 RMS(Int)= 0.00820884 Iteration 2 RMS(Cart)= 0.00006374 RMS(Int)= 0.00820878 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00820878 Iteration 1 RMS(Cart)= 0.00419459 RMS(Int)= 0.00258410 Iteration 2 RMS(Cart)= 0.00131879 RMS(Int)= 0.00284932 Iteration 3 RMS(Cart)= 0.00041512 RMS(Int)= 0.00302796 Iteration 4 RMS(Cart)= 0.00013072 RMS(Int)= 0.00309166 Iteration 5 RMS(Cart)= 0.00004117 RMS(Int)= 0.00311239 Iteration 6 RMS(Cart)= 0.00001297 RMS(Int)= 0.00311898 Iteration 7 RMS(Cart)= 0.00000408 RMS(Int)= 0.00312107 Iteration 8 RMS(Cart)= 0.00000129 RMS(Int)= 0.00312172 Iteration 9 RMS(Cart)= 0.00000041 RMS(Int)= 0.00312193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.191300 -0.315298 -1.365591 2 8 0 0.200135 0.321273 3.800641 3 1 0 0.981221 0.127306 4.329708 4 1 0 -0.314680 0.941936 4.327304 5 1 0 -0.698188 -1.119438 -1.210998 6 1 0 0.020770 0.023959 -0.474188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.220000 0.000000 3 H 5.831564 0.963136 0.000000 4 H 5.831374 0.963136 1.530681 0.000000 5 H 0.963056 5.291423 5.922349 5.921920 0.000000 6 H 0.977071 4.288907 4.900058 4.899953 1.538553 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.3519067 2.0322062 2.0309173 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3308752910 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= 78 RedAO= T EigKep= 2.99D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000166 0.000720 -0.001050 Rot= 1.000000 0.000075 -0.000039 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920277287 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 0.003023595 0.004833504 0.011531928 2 8 -0.000040548 -0.000065962 -0.000485093 3 1 -0.000013384 0.000014626 0.000011037 4 1 0.000018919 -0.000005519 0.000011112 5 1 -0.000031897 -0.000049595 0.000406803 6 1 -0.002956685 -0.004727052 -0.011475787 ------------------------------------------------------------------- Cartesian Forces: Max 0.011531928 RMS 0.004273187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009167499 RMS 0.002821267 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 0.08859 R2 -0.01511 0.55455 R3 0.14857 -0.00469 0.36470 R4 -0.00061 -0.00140 -0.00161 0.53146 R5 -0.00105 -0.00356 -0.00163 -0.01594 0.52820 R6 -0.06187 0.00192 -0.14402 -0.00181 -0.00215 A1 0.01562 0.02276 0.03040 0.00379 0.00509 A2 0.00144 -0.00201 0.00390 0.03050 0.03197 A3 -0.00084 -0.00103 0.00012 -0.00710 -0.00637 A4 -0.00221 -0.00047 -0.00382 -0.00751 -0.00685 A5 -0.03276 0.00111 -0.07760 -0.00046 -0.00058 A6 -0.00014 -0.00010 -0.00090 -0.00003 -0.00005 D1 -0.00484 0.00117 -0.01128 -0.00243 -0.00277 D2 0.00455 -0.00117 0.01071 0.00251 0.00290 D3 -0.00527 0.00185 -0.01335 0.00048 -0.00027 R6 A1 A2 A3 A4 R6 0.07186 A1 -0.01130 0.16001 A2 -0.00066 -0.00358 0.08812 A3 0.00162 -0.00041 -0.03554 0.02388 A4 0.00330 0.00049 -0.03624 0.02138 0.02168 A5 0.03788 -0.00755 0.00248 -0.00012 0.00074 A6 0.00019 -0.00016 -0.00010 -0.00031 0.00070 D1 0.00518 0.00033 -0.01382 0.00589 0.00624 D2 -0.00498 -0.00067 0.01384 -0.00559 -0.00634 D3 0.00528 0.00037 -0.00006 -0.00326 -0.00208 A5 A6 D1 D2 D3 A5 0.02129 A6 0.00018 0.00129 D1 0.00202 -0.00015 0.00380 D2 -0.00191 0.00003 -0.00365 0.00376 D3 0.00273 -0.00020 0.00154 -0.00159 0.00327 ITU= 0 Eigenvalues --- 0.00009 0.00018 0.00049 0.00098 0.00200 Eigenvalues --- 0.12010 0.15522 0.41584 0.51868 0.54571 Eigenvalues --- 0.556401000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.48881820D-04 EMin= 8.85900277D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06201681 RMS(Int)= 0.00342285 Iteration 2 RMS(Cart)= 0.00279594 RMS(Int)= 0.00132131 Iteration 3 RMS(Cart)= 0.00000629 RMS(Int)= 0.00132130 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00132130 Iteration 1 RMS(Cart)= 0.00070490 RMS(Int)= 0.00039913 Iteration 2 RMS(Cart)= 0.00021351 RMS(Int)= 0.00043926 Iteration 3 RMS(Cart)= 0.00006469 RMS(Int)= 0.00046521 Iteration 4 RMS(Cart)= 0.00001960 RMS(Int)= 0.00047408 Iteration 5 RMS(Cart)= 0.00000594 RMS(Int)= 0.00047685 Iteration 6 RMS(Cart)= 0.00000180 RMS(Int)= 0.00047770 Iteration 7 RMS(Cart)= 0.00000055 RMS(Int)= 0.00047796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.86437 -0.00419 0.00000 0.00000 -0.00000 9.86437 R2 1.81991 0.00012 0.00000 0.00011 0.00011 1.82002 R3 1.84640 -0.00917 0.00000 -0.01949 -0.01572 1.83067 R4 1.82006 -0.00001 0.00000 -0.00006 -0.00006 1.82000 R5 1.82006 -0.00001 0.00000 -0.00006 -0.00006 1.82001 R6 8.10486 0.00371 0.00000 0.07747 0.08148 8.18634 A1 1.83145 -0.00071 0.00000 -0.00073 -0.00073 1.83072 A2 1.83681 0.00006 0.00000 0.00049 0.00061 1.83742 A3 2.17423 -0.00001 0.00000 -0.00646 -0.00649 2.16774 A4 2.17407 0.00008 0.00000 0.00763 0.00773 2.18180 A5 2.80075 0.00183 0.00000 -0.11551 -0.11291 2.68784 A6 3.14159 -0.00000 0.00000 -0.01519 -0.01513 3.12646 D1 1.79450 0.00024 0.00000 -0.03415 -0.03380 1.76070 D2 -1.79251 -0.00024 0.00000 -0.00222 -0.00257 -1.79508 D3 2.69507 0.00027 0.00000 0.00137 0.00178 2.69685 Item Value Threshold Converged? Maximum Force 0.007315 0.000450 NO RMS Force 0.002589 0.000300 NO Maximum Displacement 0.162081 0.001800 NO RMS Displacement 0.060999 0.001200 NO Predicted change in Energy=-1.248288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.201265 -0.336469 -1.372616 2 8 0 0.194043 0.320717 3.790739 3 1 0 0.971358 0.107434 4.317865 4 1 0 -0.315734 0.936419 4.327965 5 1 0 -0.692316 -1.127198 -1.125229 6 1 0 0.041872 0.078835 -0.531850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.220000 0.000000 3 H 5.826978 0.963105 0.000000 4 H 5.842085 0.963106 1.530988 0.000000 5 H 0.963112 5.200849 5.824037 5.842744 0.000000 6 H 0.968751 4.332025 4.938067 4.947841 1.531550 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.9903173 2.0344426 2.0334408 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3738070202 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= 78 RedAO= T EigKep= 2.97D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.011683 -0.021743 -0.011175 Rot= 0.999999 0.001476 -0.000211 0.000600 Ang= 0.18 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920412968 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0032 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 0.001336819 0.002289465 0.004507447 2 8 -0.000050114 -0.000076512 -0.000576054 3 1 -0.000022999 0.000037994 0.000065217 4 1 0.000043437 -0.000008909 0.000061092 5 1 0.000004558 0.000007949 0.000134839 6 1 -0.001311701 -0.002249987 -0.004192541 ------------------------------------------------------------------- Cartesian Forces: Max 0.004507447 RMS 0.001700925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003763289 RMS 0.001138457 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.36D-04 DEPred=-1.25D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 7.6369D-01 4.3596D-01 Trust test= 1.09D+00 RLast= 1.45D-01 DXMaxT set to 4.54D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06610 R2 -0.01459 0.55454 R3 0.08850 -0.00318 0.20767 R4 -0.00072 -0.00140 -0.00190 0.53146 R5 -0.00123 -0.00356 -0.00211 -0.01594 0.52820 R6 -0.03664 0.00130 -0.07749 -0.00169 -0.00195 A1 0.01154 0.02285 0.01945 0.00377 0.00505 A2 0.00047 -0.00196 0.00193 0.03050 0.03197 A3 -0.00101 -0.00103 -0.00042 -0.00710 -0.00637 A4 -0.00150 -0.00049 -0.00214 -0.00751 -0.00684 A5 -0.01629 0.00065 -0.03597 -0.00037 -0.00046 A6 0.00030 -0.00011 0.00006 -0.00002 -0.00005 D1 -0.00225 0.00110 -0.00484 -0.00241 -0.00275 D2 0.00216 -0.00110 0.00471 0.00250 0.00288 D3 -0.00226 0.00176 -0.00587 0.00050 -0.00025 R6 A1 A2 A3 A4 R6 0.04377 A1 -0.00671 0.15927 A2 0.00026 -0.00377 0.08819 A3 0.00183 -0.00044 -0.03556 0.02388 A4 0.00256 0.00062 -0.03625 0.02139 0.02167 A5 0.02001 -0.00452 0.00276 0.00007 0.00037 A6 -0.00025 -0.00007 -0.00012 -0.00030 0.00070 D1 0.00239 0.00081 -0.01379 0.00592 0.00619 D2 -0.00239 -0.00112 0.01381 -0.00562 -0.00629 D3 0.00204 0.00093 -0.00003 -0.00323 -0.00214 A5 A6 D1 D2 D3 A5 0.01087 A6 0.00001 0.00130 D1 0.00045 -0.00017 0.00356 D2 -0.00044 0.00005 -0.00343 0.00355 D3 0.00091 -0.00022 0.00127 -0.00133 0.00296 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00019 0.00050 0.00148 0.00203 Eigenvalues --- 0.12005 0.15335 0.23743 0.51867 0.54571 Eigenvalues --- 0.556341000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.45838579D-05 EMin= 8.86912273D-05 Quartic linear search produced a step of 0.73915. Iteration 1 RMS(Cart)= 0.10864923 RMS(Int)= 0.07085833 Iteration 2 RMS(Cart)= 0.05883704 RMS(Int)= 0.00873604 Iteration 3 RMS(Cart)= 0.00601102 RMS(Int)= 0.00555340 Iteration 4 RMS(Cart)= 0.00003557 RMS(Int)= 0.00555321 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00555321 Iteration 1 RMS(Cart)= 0.00204837 RMS(Int)= 0.00102961 Iteration 2 RMS(Cart)= 0.00057795 RMS(Int)= 0.00112914 Iteration 3 RMS(Cart)= 0.00016318 RMS(Int)= 0.00118886 Iteration 4 RMS(Cart)= 0.00004608 RMS(Int)= 0.00120776 Iteration 5 RMS(Cart)= 0.00001301 RMS(Int)= 0.00121325 Iteration 6 RMS(Cart)= 0.00000368 RMS(Int)= 0.00121481 Iteration 7 RMS(Cart)= 0.00000104 RMS(Int)= 0.00121525 Iteration 8 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.86437 -0.00170 -0.00000 0.00000 0.00000 9.86437 R2 1.82002 0.00003 0.00008 -0.00006 0.00002 1.82004 R3 1.83067 -0.00376 -0.01162 0.00676 0.00424 1.83492 R4 1.82000 0.00001 -0.00004 0.00022 0.00017 1.82018 R5 1.82001 0.00001 -0.00004 0.00026 0.00022 1.82022 R6 8.18634 0.00124 0.06023 0.05185 0.12248 8.30882 A1 1.83072 -0.00024 -0.00054 -0.00062 -0.00116 1.82956 A2 1.83742 -0.00005 0.00045 -0.00280 -0.01161 1.82581 A3 2.16774 0.00004 -0.00480 0.08263 0.06841 2.23615 A4 2.18180 0.00008 0.00571 0.02336 0.01988 2.20168 A5 2.68784 0.00086 -0.08345 -0.08711 -0.16115 2.52669 A6 3.12646 0.00003 -0.01119 0.00402 -0.00698 3.11947 D1 1.76070 0.00013 -0.02498 -0.46962 -0.49491 1.26579 D2 -1.79508 -0.00012 -0.00190 -0.17161 -0.17322 -1.96830 D3 2.69685 0.00014 0.00131 0.24403 0.24682 2.94366 Item Value Threshold Converged? Maximum Force 0.003075 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.259006 0.001800 NO RMS Displacement 0.157498 0.001200 NO Predicted change in Energy=-7.561879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.253590 -0.361615 -1.387390 2 8 0 0.222373 0.376405 3.758208 3 1 0 0.879210 -0.029627 4.333927 4 1 0 -0.260588 0.982530 4.330181 5 1 0 -0.565967 -1.186171 -0.999919 6 1 0 -0.023480 0.198216 -0.628132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.220000 0.000000 3 H 5.841825 0.963196 0.000000 4 H 5.873448 0.963220 1.524341 0.000000 5 H 0.963123 5.069803 5.645887 5.762507 0.000000 6 H 0.970997 4.396837 5.048642 5.025558 1.532660 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.5581386 2.0383740 2.0318717 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3650142340 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= 78 RedAO= T EigKep= 2.98D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.043327 -0.005929 -0.031184 Rot= 0.999971 0.005248 -0.005518 -0.000669 Ang= 0.88 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920350194 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0032 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 0.001796689 0.004367428 0.005693423 2 8 0.000104049 0.000109504 0.000719199 3 1 0.000509916 -0.000568235 -0.000559615 4 1 -0.000652210 0.000403473 -0.000584898 5 1 -0.000019493 0.000002814 0.000191675 6 1 -0.001738951 -0.004314984 -0.005459784 ------------------------------------------------------------------- Cartesian Forces: Max 0.005693423 RMS 0.002455984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005732280 RMS 0.001718074 Search for a local minimum. Step number 3 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 Update second derivatives using D2CorX and points 1 3 2 DE= 6.28D-05 DEPred=-7.56D-05 R=-8.30D-01 Trust test=-8.30D-01 RLast= 6.18D-01 DXMaxT set to 2.27D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.05261 R2 -0.01420 0.55455 R3 0.06529 -0.00293 0.18014 R4 -0.00311 -0.00124 -0.00885 0.53168 R5 -0.00396 -0.00339 -0.00955 -0.01580 0.52826 R6 -0.02015 0.00081 -0.04855 0.00111 0.00125 A1 0.01027 0.02288 0.01761 0.00347 0.00472 A2 -0.00410 -0.00143 -0.01806 0.03245 0.03375 A3 -0.00019 -0.00124 0.00653 -0.00822 -0.00744 A4 0.00060 -0.00076 0.00766 -0.00854 -0.00779 A5 -0.01181 0.00068 -0.03313 0.00153 0.00153 A6 -0.00013 -0.00008 -0.00136 0.00005 0.00001 D1 -0.00219 0.00112 -0.00564 -0.00220 -0.00254 D2 0.00106 -0.00107 0.00283 0.00230 0.00266 D3 -0.00117 0.00177 -0.00520 0.00097 0.00024 R6 A1 A2 A3 A4 R6 0.02365 A1 -0.00513 0.15916 A2 0.00527 -0.00454 0.09854 A3 0.00109 -0.00020 -0.04071 0.02630 A4 0.00028 0.00100 -0.04159 0.02402 0.02442 A5 0.01430 -0.00424 0.00905 -0.00238 -0.00276 A6 0.00025 -0.00013 0.00039 -0.00057 0.00043 D1 0.00228 0.00079 -0.01289 0.00551 0.00573 D2 -0.00105 -0.00122 0.01344 -0.00555 -0.00612 D3 0.00065 0.00100 0.00153 -0.00383 -0.00292 A5 A6 D1 D2 D3 A5 0.01129 A6 0.00042 0.00132 D1 0.00078 -0.00012 0.00363 D2 -0.00007 0.00001 -0.00343 0.00346 D3 0.00102 -0.00012 0.00135 -0.00124 0.00299 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00035 0.00063 0.00177 0.00225 Eigenvalues --- 0.12768 0.14975 0.20321 0.52052 0.54573 Eigenvalues --- 0.556281000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.47577130D-04 EMin= 6.12629966D-05 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06720870 RMS(Int)= 0.00440500 Iteration 2 RMS(Cart)= 0.00321111 RMS(Int)= 0.00172433 Iteration 3 RMS(Cart)= 0.00001163 RMS(Int)= 0.00172432 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00172432 Iteration 1 RMS(Cart)= 0.00092580 RMS(Int)= 0.00051152 Iteration 2 RMS(Cart)= 0.00027749 RMS(Int)= 0.00056266 Iteration 3 RMS(Cart)= 0.00008320 RMS(Int)= 0.00059537 Iteration 4 RMS(Cart)= 0.00002495 RMS(Int)= 0.00060642 Iteration 5 RMS(Cart)= 0.00000748 RMS(Int)= 0.00060984 Iteration 6 RMS(Cart)= 0.00000224 RMS(Int)= 0.00061087 Iteration 7 RMS(Cart)= 0.00000067 RMS(Int)= 0.00061119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.86437 -0.00206 0.00000 0.00000 -0.00000 9.86437 R2 1.82004 0.00008 0.00000 -0.00017 -0.00017 1.81987 R3 1.83492 -0.00573 0.00000 -0.03099 -0.02624 1.80868 R4 1.82018 0.00025 0.00000 -0.00040 -0.00040 1.81978 R5 1.82022 0.00023 0.00000 -0.00046 -0.00046 1.81976 R6 8.30882 0.00161 0.00000 -0.08414 -0.07900 8.22982 A1 1.82956 -0.00031 0.00000 0.00201 0.00201 1.83157 A2 1.82581 0.00115 0.00000 0.00658 0.00606 1.83187 A3 2.23615 -0.00054 0.00000 -0.00987 -0.01041 2.22574 A4 2.20168 -0.00054 0.00000 -0.00787 -0.00838 2.19331 A5 2.52669 0.00151 0.00000 0.12414 0.12780 2.65448 A6 3.11947 0.00009 0.00000 0.00243 0.00251 3.12198 D1 1.26579 0.00023 0.00000 0.03991 0.03992 1.30571 D2 -1.96830 -0.00015 0.00000 -0.06114 -0.06115 -2.02946 D3 2.94366 0.00030 0.00000 -0.05668 -0.05653 2.88713 Item Value Threshold Converged? Maximum Force 0.005023 0.000450 NO RMS Force 0.001656 0.000300 NO Maximum Displacement 0.182789 0.001800 NO RMS Displacement 0.068871 0.001200 NO Predicted change in Energy=-6.677344D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.242274 -0.328707 -1.378573 2 8 0 0.213370 0.369434 3.774425 3 1 0 0.889423 -0.014246 4.342830 4 1 0 -0.248655 1.004596 4.331585 5 1 0 -0.567717 -1.190126 -1.096647 6 1 0 -0.046188 0.138787 -0.566745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.220000 0.000000 3 H 5.840725 0.962986 0.000000 4 H 5.863756 0.962977 1.527543 0.000000 5 H 0.963035 5.173941 5.752726 5.863813 0.000000 6 H 0.957113 4.355034 5.000271 4.978378 1.522760 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.7796718 2.0358735 2.0293719 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.4246931879 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= 78 RedAO= T EigKep= 2.96D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.008101 0.030620 0.016616 Rot= 0.999995 -0.002739 0.001337 -0.000156 Ang= -0.35 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920376478 A.U. after 10 cycles NFock= 10 Conv=0.98D-09 -V/T= 2.0031 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 -0.001389630 -0.003383141 -0.005158283 2 8 0.000014837 -0.000048338 -0.000126731 3 1 0.000343901 -0.000312484 -0.000146001 4 1 -0.000396400 0.000300017 -0.000159895 5 1 -0.000027211 0.000008804 -0.000151213 6 1 0.001454503 0.003435142 0.005742124 ------------------------------------------------------------------- Cartesian Forces: Max 0.005742124 RMS 0.002203843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004960542 RMS 0.001501195 Search for a local minimum. Step number 4 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 Update second derivatives using D2CorX and points 1 4 2 DE= 3.65D-05 DEPred=-6.68D-05 R=-5.46D-01 Trust test=-5.46D-01 RLast= 5.52D-01 DXMaxT set to 1.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06935 R2 -0.01457 0.55456 R3 0.11260 -0.00389 0.31422 R4 0.00023 -0.00133 -0.00023 0.53175 R5 -0.00027 -0.00349 -0.00009 -0.01577 0.52823 R6 -0.04261 0.00138 -0.10874 -0.00196 -0.00207 A1 0.01216 0.02285 0.02326 0.00419 0.00556 A2 0.00135 -0.00154 -0.00332 0.03280 0.03409 A3 -0.00159 -0.00124 0.00216 -0.00856 -0.00784 A4 -0.00223 -0.00071 -0.00037 -0.00889 -0.00817 A5 -0.02849 0.00105 -0.07843 -0.00041 -0.00054 A6 -0.00058 -0.00007 -0.00263 0.00002 -0.00002 D1 -0.00442 0.00117 -0.01174 -0.00251 -0.00289 D2 0.00420 -0.00114 0.01115 0.00257 0.00293 D3 -0.00437 0.00185 -0.01368 0.00077 0.00005 R6 A1 A2 A3 A4 R6 0.05082 A1 -0.00836 0.15911 A2 0.00015 -0.00359 0.09946 A3 0.00270 -0.00025 -0.04129 0.02646 A4 0.00323 0.00061 -0.04232 0.02434 0.02489 A5 0.03285 -0.00676 0.00540 -0.00090 -0.00044 A6 0.00064 -0.00021 0.00029 -0.00051 0.00051 D1 0.00481 0.00051 -0.01342 0.00568 0.00605 D2 -0.00433 -0.00069 0.01398 -0.00582 -0.00650 D3 0.00393 0.00038 0.00101 -0.00352 -0.00252 A5 A6 D1 D2 D3 A5 0.02440 A6 0.00074 0.00133 D1 0.00260 -0.00007 0.00387 D2 -0.00229 -0.00003 -0.00374 0.00382 D3 0.00322 -0.00008 0.00169 -0.00158 0.00329 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62070. Iteration 1 RMS(Cart)= 0.06433707 RMS(Int)= 0.01897691 Iteration 2 RMS(Cart)= 0.01669187 RMS(Int)= 0.00063584 Iteration 3 RMS(Cart)= 0.00024525 RMS(Int)= 0.00056832 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00056832 Iteration 1 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.86437 0.00160 0.00000 0.00000 0.00000 9.86437 R2 1.81987 -0.00004 0.00009 0.00000 0.00009 1.81996 R3 1.80868 0.00496 0.01365 0.00000 0.01360 1.82228 R4 1.81978 0.00028 0.00014 0.00000 0.00014 1.81992 R5 1.81976 0.00030 0.00015 0.00000 0.00015 1.81991 R6 8.22982 -0.00203 -0.02699 0.00000 -0.02704 8.20278 A1 1.83157 0.00027 -0.00053 0.00000 -0.00053 1.83104 A2 1.83187 0.00048 0.00344 0.00000 0.00468 1.83654 A3 2.22574 -0.00022 -0.03600 0.00000 -0.03469 2.19105 A4 2.19331 -0.00031 -0.00714 0.00000 -0.00595 2.18736 A5 2.65448 -0.00134 0.02071 0.00000 0.02066 2.67515 A6 3.12198 -0.00002 0.00278 0.00000 0.00278 3.12476 D1 1.30571 -0.00017 0.28241 0.00000 0.28244 1.58815 D2 -2.02946 0.00022 0.14547 0.00000 0.14545 -1.88401 D3 2.88713 -0.00021 -0.11811 0.00000 -0.11854 2.76859 Item Value Threshold Converged? Maximum Force 0.004329 0.000450 NO RMS Force 0.001468 0.000300 NO Maximum Displacement 0.153706 0.001800 NO RMS Displacement 0.079400 0.001200 NO Predicted change in Energy=-2.224479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.214419 -0.333953 -1.375462 2 8 0 0.198578 0.340981 3.784218 3 1 0 0.939780 0.056507 4.329359 4 1 0 -0.290298 0.967023 4.328783 5 1 0 -0.649055 -1.152667 -1.114069 6 1 0 0.013373 0.101847 -0.545954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.220001 0.000000 3 H 5.833491 0.963060 0.000000 4 H 5.851214 0.963057 1.530402 0.000000 5 H 0.963083 5.190635 5.798052 5.852045 0.000000 6 H 0.964310 4.340723 4.962757 4.960222 1.528192 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.2386115 2.0347524 2.0319069 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3925492380 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= 78 RedAO= T EigKep= 2.97D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.008974 0.007904 -0.006225 Rot= 0.999994 0.001435 -0.000668 0.003024 Ang= 0.39 deg. B after Tr= 0.024487 -0.016348 0.008656 Rot= 0.999991 -0.001227 0.003224 0.002355 Ang= -0.48 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920433652 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0032 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 0.000186283 0.000341053 0.000857654 2 8 -0.000044397 -0.000090540 -0.000522500 3 1 0.000062245 -0.000012683 0.000041064 4 1 -0.000049912 0.000049745 0.000036943 5 1 -0.000007516 0.000011702 0.000025913 6 1 -0.000146702 -0.000299276 -0.000439074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857654 RMS 0.000287378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538855 RMS 0.000185522 Search for a local minimum. Step number 5 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 3 4 2 5 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07049 R2 -0.01481 0.55457 R3 0.11316 -0.00448 0.30773 R4 -0.00065 -0.00128 -0.00206 0.53186 R5 -0.00107 -0.00344 -0.00186 -0.01563 0.52839 R6 -0.04407 0.00166 -0.11151 -0.00088 -0.00111 A1 0.01248 0.02279 0.02413 0.00393 0.00534 A2 -0.00360 -0.00131 -0.01398 0.03315 0.03459 A3 0.00137 -0.00134 0.00885 -0.00866 -0.00802 A4 0.00041 -0.00082 0.00553 -0.00902 -0.00839 A5 -0.02814 0.00119 -0.07615 0.00000 -0.00015 A6 -0.00036 -0.00007 -0.00190 0.00000 -0.00003 D1 -0.00423 0.00119 -0.01123 -0.00245 -0.00283 D2 0.00416 -0.00116 0.01110 0.00252 0.00290 D3 -0.00457 0.00187 -0.01377 0.00079 0.00009 R6 A1 A2 A3 A4 R6 0.05241 A1 -0.00864 0.15914 A2 0.00635 -0.00505 0.10030 A3 -0.00091 0.00058 -0.04135 0.02625 A4 -0.00004 0.00138 -0.04242 0.02416 0.02476 A5 0.03319 -0.00688 0.00808 -0.00265 -0.00199 A6 0.00051 -0.00020 0.00019 -0.00047 0.00054 D1 0.00469 0.00054 -0.01297 0.00539 0.00578 D2 -0.00433 -0.00071 0.01358 -0.00555 -0.00627 D3 0.00434 0.00027 0.00116 -0.00362 -0.00260 A5 A6 D1 D2 D3 A5 0.02393 A6 0.00058 0.00131 D1 0.00251 -0.00008 0.00385 D2 -0.00231 -0.00003 -0.00374 0.00383 D3 0.00329 -0.00011 0.00171 -0.00162 0.00329 ITU= 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00032 0.00057 0.00183 0.00218 Eigenvalues --- 0.13450 0.15497 0.35787 0.52076 0.54572 Eigenvalues --- 0.556361000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.26474872D-06 EMin= 6.83321266D-05 Quartic linear search produced a step of -0.00252. Iteration 1 RMS(Cart)= 0.05989495 RMS(Int)= 0.00268547 Iteration 2 RMS(Cart)= 0.00262429 RMS(Int)= 0.00030556 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00030555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030555 Iteration 1 RMS(Cart)= 0.00003606 RMS(Int)= 0.00002057 Iteration 2 RMS(Cart)= 0.00001097 RMS(Int)= 0.00002264 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00002399 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00002445 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00002459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.86437 -0.00046 -0.00000 0.00000 -0.00000 9.86437 R2 1.81996 0.00000 0.00000 -0.00002 -0.00002 1.81994 R3 1.82228 -0.00054 0.00002 -0.00101 -0.00076 1.82152 R4 1.81992 0.00007 0.00000 0.00021 0.00021 1.82013 R5 1.81991 0.00008 0.00000 0.00022 0.00023 1.82014 R6 8.20278 0.00001 -0.00004 -0.01366 -0.01350 8.18928 A1 1.83104 -0.00005 -0.00000 0.00010 0.00010 1.83114 A2 1.83654 0.00001 0.00000 -0.00132 -0.00115 1.83540 A3 2.19105 0.00001 -0.00006 -0.00850 -0.00860 2.18245 A4 2.18736 -0.00001 -0.00001 0.01070 0.01084 2.19820 A5 2.67515 0.00006 0.00003 0.02106 0.02108 2.69622 A6 3.12476 0.00001 0.00000 0.01365 0.01366 3.13842 D1 1.58815 0.00003 0.00043 0.16105 0.16211 1.75026 D2 -1.88401 -0.00000 0.00022 0.16277 0.16237 -1.72164 D3 2.76859 0.00001 -0.00018 -0.00022 0.00032 2.76892 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.111922 0.001800 NO RMS Displacement 0.059701 0.001200 NO Predicted change in Energy=-3.221659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.197344 -0.338952 -1.374479 2 8 0 0.205479 0.338543 3.785670 3 1 0 0.966633 0.107342 4.328710 4 1 0 -0.325529 0.926449 4.333488 5 1 0 -0.708281 -1.117799 -1.129848 6 1 0 0.057000 0.064156 -0.536666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.220000 0.000000 3 H 5.837841 0.963173 0.000000 4 H 5.847953 0.963176 1.529916 0.000000 5 H 0.963071 5.207515 5.839707 5.845810 0.000000 6 H 0.963907 4.333581 4.949868 4.960674 1.527919 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.2458467 2.0333303 2.0321942 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3920956769 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= 78 RedAO= T EigKep= 2.97D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.020546 -0.006518 0.001637 Rot= 0.999999 0.000315 0.000946 0.001386 Ang= 0.20 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920436951 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0032 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 0.000085826 0.000137302 0.000525805 2 8 -0.000007139 -0.000014712 -0.000290477 3 1 0.000033925 -0.000049637 -0.000074952 4 1 -0.000058724 0.000008159 -0.000081295 5 1 0.000000355 -0.000000186 0.000013017 6 1 -0.000054243 -0.000080927 -0.000092097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525805 RMS 0.000153629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341603 RMS 0.000116770 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 4 2 5 6 DE= -3.30D-06 DEPred=-3.22D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 1.9092D-01 6.9487D-01 Trust test= 1.02D+00 RLast= 2.32D-01 DXMaxT set to 1.91D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07000 R2 -0.01453 0.55456 R3 0.10764 -0.00363 0.28170 R4 -0.00110 -0.00134 -0.00150 0.53222 R5 -0.00188 -0.00350 -0.00211 -0.01518 0.52896 R6 -0.04214 0.00134 -0.10144 -0.00088 -0.00077 A1 0.01174 0.02285 0.02081 0.00404 0.00540 A2 0.00148 -0.00133 -0.00044 0.03192 0.03318 A3 -0.00209 -0.00131 -0.00020 -0.00785 -0.00711 A4 -0.00285 -0.00080 -0.00321 -0.00822 -0.00749 A5 -0.02494 0.00093 -0.06446 -0.00082 -0.00081 A6 -0.00036 -0.00009 -0.00163 0.00000 -0.00001 D1 -0.00391 0.00113 -0.00950 -0.00251 -0.00284 D2 0.00357 -0.00112 0.00919 0.00269 0.00305 D3 -0.00327 0.00182 -0.00975 0.00047 -0.00021 R6 A1 A2 A3 A4 R6 0.04877 A1 -0.00746 0.15880 A2 0.00125 -0.00408 0.10261 A3 0.00255 -0.00007 -0.04270 0.02698 A4 0.00325 0.00075 -0.04372 0.02488 0.02546 A5 0.02849 -0.00546 0.00455 -0.00035 0.00033 A6 0.00040 -0.00014 -0.00013 -0.00027 0.00075 D1 0.00402 0.00079 -0.01392 0.00600 0.00639 D2 -0.00353 -0.00093 0.01403 -0.00585 -0.00658 D3 0.00275 0.00067 0.00072 -0.00329 -0.00227 A5 A6 D1 D2 D3 A5 0.01945 A6 0.00039 0.00131 D1 0.00168 -0.00010 0.00372 D2 -0.00166 0.00000 -0.00360 0.00374 D3 0.00198 -0.00019 0.00143 -0.00144 0.00295 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00008 0.00035 0.00052 0.00181 0.00224 Eigenvalues --- 0.13952 0.15591 0.32026 0.52103 0.54572 Eigenvalues --- 0.556351000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.94D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.72525 0.64805 -0.14114 0.12252 -0.08582 A5 A6 R6 R3 A2 1 0.07232 -0.06505 -0.04782 0.00078 0.00070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.27729324D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08709 -0.08709 Iteration 1 RMS(Cart)= 0.01255490 RMS(Int)= 0.00015952 Iteration 2 RMS(Cart)= 0.00012872 RMS(Int)= 0.00006541 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006541 Iteration 1 RMS(Cart)= 0.00002176 RMS(Int)= 0.00001259 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00001386 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00001470 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00001499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.86437 -0.00034 -0.00000 0.00000 -0.00000 9.86437 R2 1.81994 0.00000 -0.00000 0.00000 -0.00000 1.81994 R3 1.82152 -0.00023 -0.00007 -0.00017 -0.00012 1.82140 R4 1.82013 -0.00000 0.00002 -0.00005 -0.00003 1.82010 R5 1.82014 -0.00001 0.00002 -0.00006 -0.00004 1.82010 R6 8.18928 -0.00011 -0.00118 -0.01077 -0.01182 8.17746 A1 1.83114 -0.00002 0.00001 -0.00005 -0.00004 1.83110 A2 1.83540 0.00012 -0.00010 0.00116 0.00097 1.83636 A3 2.18245 -0.00006 -0.00075 -0.00190 -0.00277 2.17967 A4 2.19820 -0.00006 0.00094 -0.00845 -0.00760 2.19060 A5 2.69622 -0.00003 0.00184 0.01673 0.01864 2.71486 A6 3.13842 -0.00000 0.00119 -0.00146 -0.00027 3.13814 D1 1.75026 -0.00001 0.01412 0.01661 0.03076 1.78102 D2 -1.72164 0.00001 0.01414 -0.01767 -0.00356 -1.72520 D3 2.76892 0.00000 0.00003 -0.02431 -0.02420 2.74471 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.027053 0.001800 NO RMS Displacement 0.012581 0.001200 NO Predicted change in Energy=-6.139382D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.193396 -0.335599 -1.372257 2 8 0 0.203679 0.332088 3.789615 3 1 0 0.971538 0.116024 4.329407 4 1 0 -0.326054 0.927524 4.330454 5 1 0 -0.712592 -1.114003 -1.144164 6 1 0 0.054784 0.053703 -0.526181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.220000 0.000000 3 H 5.836952 0.963155 0.000000 4 H 5.842430 0.963155 1.530451 0.000000 5 H 0.963070 5.222347 5.857410 5.855654 0.000000 6 H 0.963843 4.327328 4.941767 4.949293 1.527843 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.3646721 2.0332498 2.0320194 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3923572182 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= 78 RedAO= T EigKep= 2.96D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.003388 0.001113 0.004081 Rot= 1.000000 -0.000637 0.000396 0.000061 Ang= -0.09 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920437960 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0032 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 0.000054679 0.000096948 0.000484985 2 8 -0.000028306 -0.000044526 -0.000408360 3 1 -0.000004907 -0.000004619 -0.000019512 4 1 0.000000408 -0.000005623 -0.000020815 5 1 0.000000647 -0.000004672 -0.000000754 6 1 -0.000022520 -0.000037508 -0.000035545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484985 RMS 0.000152976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322329 RMS 0.000101430 Search for a local minimum. Step number 7 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 4 2 5 6 7 DE= -1.01D-06 DEPred=-6.14D-07 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 3.2109D-01 1.3741D-01 Trust test= 1.64D+00 RLast= 4.58D-02 DXMaxT set to 1.91D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07113 R2 -0.01450 0.55456 R3 0.10920 -0.00332 0.27653 R4 -0.00277 -0.00134 -0.00575 0.53298 R5 -0.00338 -0.00349 -0.00626 -0.01453 0.52948 R6 -0.04441 0.00134 -0.10588 0.00081 0.00072 A1 0.01374 0.02291 0.02441 0.00287 0.00433 A2 -0.00508 -0.00162 -0.00997 0.03562 0.03667 A3 0.00106 -0.00119 0.00458 -0.00946 -0.00865 A4 0.00089 -0.00066 0.00272 -0.01011 -0.00927 A5 -0.02569 0.00080 -0.06280 0.00029 0.00033 A6 -0.00017 -0.00009 -0.00111 -0.00008 -0.00007 D1 -0.00374 0.00113 -0.00892 -0.00257 -0.00289 D2 0.00296 -0.00112 0.00754 0.00298 0.00329 D3 -0.00365 0.00179 -0.00996 0.00067 0.00001 R6 A1 A2 A3 A4 R6 0.05215 A1 -0.00973 0.16033 A2 0.00810 -0.00836 0.11315 A3 -0.00075 0.00186 -0.04718 0.02881 A4 -0.00061 0.00306 -0.04927 0.02718 0.02833 A5 0.02993 -0.00624 0.00573 -0.00100 -0.00054 A6 0.00020 0.00000 -0.00060 -0.00006 0.00099 D1 0.00391 0.00093 -0.01450 0.00623 0.00667 D2 -0.00298 -0.00143 0.01569 -0.00655 -0.00741 D3 0.00326 0.00049 0.00084 -0.00332 -0.00234 A5 A6 D1 D2 D3 A5 0.01867 A6 0.00025 0.00132 D1 0.00152 -0.00009 0.00374 D2 -0.00122 -0.00003 -0.00365 0.00388 D3 0.00193 -0.00022 0.00142 -0.00137 0.00293 ITU= 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00009 0.00020 0.00045 0.00120 0.00217 Eigenvalues --- 0.14653 0.16188 0.32189 0.52444 0.54577 Eigenvalues --- 0.556391000.000001000.000001000.000001000.00000 Eigenvalue 1 is 8.91D-05 Eigenvector: D1 D2 A5 A3 D3 1 0.75142 0.58391 0.15391 -0.15269 -0.14642 A4 R6 A6 R3 A1 1 0.11096 -0.09799 -0.06371 0.00180 0.00068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-2.00510105D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.88920 -2.00000 0.11080 Iteration 1 RMS(Cart)= 0.03084181 RMS(Int)= 0.00093154 Iteration 2 RMS(Cart)= 0.00071158 RMS(Int)= 0.00045301 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00045301 Iteration 1 RMS(Cart)= 0.00017202 RMS(Int)= 0.00010372 Iteration 2 RMS(Cart)= 0.00005369 RMS(Int)= 0.00011431 Iteration 3 RMS(Cart)= 0.00001676 RMS(Int)= 0.00012139 Iteration 4 RMS(Cart)= 0.00000523 RMS(Int)= 0.00012388 Iteration 5 RMS(Cart)= 0.00000163 RMS(Int)= 0.00012469 Iteration 6 RMS(Cart)= 0.00000051 RMS(Int)= 0.00012494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.86437 -0.00032 -0.00000 0.00000 0.00000 9.86437 R2 1.81994 0.00000 0.00000 -0.00001 -0.00001 1.81993 R3 1.82140 -0.00017 -0.00014 -0.00005 0.00079 1.82219 R4 1.82010 -0.00001 -0.00009 0.00005 -0.00003 1.82006 R5 1.82010 -0.00002 -0.00010 0.00007 -0.00003 1.82006 R6 8.17746 -0.00013 -0.02083 -0.01196 -0.03175 8.14572 A1 1.83110 0.00000 -0.00009 0.00026 0.00016 1.83126 A2 1.83636 0.00002 0.00196 -0.00081 0.00046 1.83683 A3 2.17967 -0.00001 -0.00428 0.00264 -0.00231 2.17736 A4 2.19060 -0.00001 -0.01555 -0.00244 -0.01863 2.17197 A5 2.71486 -0.00005 0.03287 0.01913 0.05261 2.76747 A6 3.13814 0.00000 -0.00203 0.00743 0.00540 3.14355 D1 1.78102 -0.00000 0.04015 0.00271 0.04270 1.82371 D2 -1.72520 -0.00000 -0.02472 -0.00393 -0.02849 -1.75369 D3 2.74471 -0.00000 -0.04576 -0.00076 -0.04643 2.69829 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.075553 0.001800 NO RMS Displacement 0.031100 0.001200 NO Predicted change in Energy=-7.229331D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.187681 -0.323896 -1.366461 2 8 0 0.200846 0.319688 3.799121 3 1 0 0.979137 0.130135 4.333877 4 1 0 -0.322541 0.935452 4.323079 5 1 0 -0.713737 -1.109718 -1.184145 6 1 0 0.041934 0.028078 -0.498595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.220000 0.000000 3 H 5.836220 0.963136 0.000000 4 H 5.828809 0.963137 1.530693 0.000000 5 H 0.963063 5.264276 5.903527 5.887723 0.000000 6 H 0.964262 4.310528 4.923571 4.919829 1.528266 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.1918119 2.0326966 2.0313642 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3894759437 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= 78 RedAO= T EigKep= 2.95D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.004472 0.007648 0.010142 Rot= 0.999998 -0.001631 0.000517 -0.000392 Ang= -0.20 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920438955 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0032 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 0.000141204 0.000231382 0.000851291 2 8 -0.000043073 -0.000059175 -0.000481328 3 1 -0.000015680 0.000012340 0.000011113 4 1 0.000023908 -0.000007109 0.000016444 5 1 0.000001309 -0.000006147 0.000001494 6 1 -0.000107668 -0.000171291 -0.000399013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851291 RMS 0.000262129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457468 RMS 0.000165473 Search for a local minimum. Step number 8 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 7 8 DE= -9.95D-07 DEPred=-7.23D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 9.46D-02 DXMaxT set to 1.91D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07878 R2 -0.01499 0.55457 R3 0.12782 -0.00443 0.32118 R4 -0.00157 -0.00134 -0.00333 0.53280 R5 -0.00210 -0.00349 -0.00372 -0.01474 0.52924 R6 -0.05149 0.00179 -0.12310 -0.00041 -0.00058 A1 0.01400 0.02287 0.02526 0.00296 0.00449 A2 -0.00381 -0.00179 -0.00684 0.03580 0.03669 A3 0.00110 -0.00113 0.00443 -0.00952 -0.00865 A4 0.00003 -0.00056 0.00050 -0.01032 -0.00940 A5 -0.02893 0.00101 -0.07015 -0.00002 0.00001 A6 -0.00013 -0.00009 -0.00100 -0.00005 -0.00004 D1 -0.00419 0.00116 -0.00995 -0.00262 -0.00293 D2 0.00395 -0.00116 0.00981 0.00305 0.00333 D3 -0.00441 0.00184 -0.01164 0.00061 -0.00004 R6 A1 A2 A3 A4 R6 0.05860 A1 -0.00988 0.16064 A2 0.00664 -0.00915 0.11521 A3 -0.00071 0.00223 -0.04792 0.02907 A4 0.00030 0.00359 -0.05069 0.02766 0.02926 A5 0.03287 -0.00651 0.00552 -0.00106 -0.00030 A6 0.00018 0.00001 -0.00060 -0.00004 0.00100 D1 0.00431 0.00096 -0.01478 0.00634 0.00684 D2 -0.00391 -0.00149 0.01624 -0.00674 -0.00777 D3 0.00398 0.00043 0.00076 -0.00331 -0.00225 A5 A6 D1 D2 D3 A5 0.01951 A6 0.00018 0.00132 D1 0.00161 -0.00009 0.00377 D2 -0.00154 -0.00003 -0.00372 0.00403 D3 0.00213 -0.00024 0.00144 -0.00145 0.00297 ITU= 0 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00010 0.00016 0.00048 0.00096 0.00214 Eigenvalues --- 0.14703 0.16626 0.36515 0.52390 0.54577 Eigenvalues --- 0.556431000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.84D-05 Eigenvector: D2 D1 A4 A3 A6 1 0.68929 0.66580 0.18796 -0.17062 -0.10036 A5 R6 D3 A2 R3 1 0.07030 -0.03969 -0.02346 -0.00166 0.00083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-5.02283098D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18003 -0.46356 0.15497 0.12855 Iteration 1 RMS(Cart)= 0.00947880 RMS(Int)= 0.00010002 Iteration 2 RMS(Cart)= 0.00006805 RMS(Int)= 0.00006980 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006980 Iteration 1 RMS(Cart)= 0.00003139 RMS(Int)= 0.00001902 Iteration 2 RMS(Cart)= 0.00000982 RMS(Int)= 0.00002096 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00002227 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00002273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.86437 -0.00045 0.00000 0.00000 0.00000 9.86437 R2 1.81993 0.00000 0.00000 -0.00001 -0.00001 1.81992 R3 1.82219 -0.00046 0.00027 -0.00095 -0.00086 1.82133 R4 1.82006 -0.00001 -0.00002 0.00002 -0.00000 1.82006 R5 1.82006 -0.00001 -0.00002 0.00002 -0.00001 1.82006 R6 8.14572 -0.00001 -0.00063 -0.00155 -0.00237 8.14335 A1 1.83126 -0.00000 0.00003 0.00011 0.00014 1.83140 A2 1.83683 -0.00003 -0.00004 -0.00003 -0.00003 1.83679 A3 2.17736 0.00001 0.00148 -0.00329 -0.00174 2.17562 A4 2.17197 0.00002 -0.00259 0.00469 0.00213 2.17410 A5 2.76747 0.00000 0.00148 0.00445 0.00584 2.77331 A6 3.14355 0.00000 -0.00071 -0.00205 -0.00276 3.14079 D1 1.82371 0.00000 -0.02187 -0.00229 -0.02421 1.79951 D2 -1.75369 -0.00001 -0.02499 0.00030 -0.02464 -1.77833 D3 2.69829 0.00001 -0.00154 0.00178 0.00016 2.69845 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.017020 0.001800 NO RMS Displacement 0.009460 0.001200 NO Predicted change in Energy=-2.207547D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.189067 -0.321491 -1.365997 2 8 0 0.198900 0.321480 3.799705 3 1 0 0.976268 0.122923 4.332531 4 1 0 -0.316681 0.942182 4.325568 5 1 0 -0.704731 -1.115243 -1.188429 6 1 0 0.033269 0.029887 -0.496502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.220001 0.000000 3 H 5.833415 0.963135 0.000000 4 H 5.831558 0.963134 1.530670 0.000000 5 H 0.963058 5.268985 5.902526 5.898114 0.000000 6 H 0.963806 4.309275 4.921124 4.920072 1.527982 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.4600985 2.0324782 2.0312474 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3911411771 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= 78 RedAO= T EigKep= 2.95D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002165 0.003094 0.000694 Rot= 1.000000 -0.000064 0.000008 -0.000142 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920439317 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0032 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 0.000028588 0.000053660 0.000447848 2 8 -0.000040198 -0.000063022 -0.000479203 3 1 -0.000012337 0.000012697 0.000011404 4 1 0.000018159 -0.000004829 0.000013860 5 1 0.000000982 -0.000001690 -0.000004332 6 1 0.000004805 0.000003185 0.000010424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479203 RMS 0.000156461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310706 RMS 0.000097202 Search for a local minimum. Step number 9 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 7 8 9 DE= -3.62D-07 DEPred=-2.21D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 3.53D-02 DXMaxT set to 1.91D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08355 R2 -0.01523 0.55456 R3 0.13407 -0.00481 0.32241 R4 -0.00318 -0.00122 -0.00770 0.53230 R5 -0.00326 -0.00338 -0.00701 -0.01526 0.52871 R6 -0.05655 0.00204 -0.13004 0.00119 0.00055 A1 0.01676 0.02270 0.03171 0.00325 0.00490 A2 -0.01438 -0.00137 -0.03293 0.03518 0.03583 A3 0.00548 -0.00127 0.01503 -0.00945 -0.00849 A4 0.00572 -0.00079 0.01489 -0.00989 -0.00886 A5 -0.03021 0.00110 -0.06975 0.00113 0.00089 A6 0.00045 -0.00010 0.00049 -0.00002 -0.00000 D1 -0.00330 0.00113 -0.00739 -0.00249 -0.00280 D2 0.00250 -0.00108 0.00561 0.00270 0.00300 D3 -0.00431 0.00183 -0.01083 0.00083 0.00015 R6 A1 A2 A3 A4 R6 0.06395 A1 -0.01269 0.16096 A2 0.01730 -0.01063 0.11851 A3 -0.00511 0.00305 -0.04962 0.02983 A4 -0.00542 0.00427 -0.05188 0.02835 0.02959 A5 0.03435 -0.00818 0.01228 -0.00379 -0.00404 A6 -0.00040 0.00007 -0.00065 -0.00002 0.00099 D1 0.00342 0.00098 -0.01453 0.00626 0.00662 D2 -0.00246 -0.00136 0.01558 -0.00657 -0.00731 D3 0.00389 0.00019 0.00169 -0.00366 -0.00279 A5 A6 D1 D2 D3 A5 0.01925 A6 -0.00020 0.00131 D1 0.00095 -0.00012 0.00368 D2 -0.00044 0.00002 -0.00356 0.00370 D3 0.00189 -0.00029 0.00134 -0.00125 0.00291 ITU= 0 0 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00008 0.00014 0.00047 0.00073 0.00202 Eigenvalues --- 0.14841 0.16008 0.38150 0.52410 0.54579 Eigenvalues --- 0.556331000.000001000.000001000.000001000.00000 Eigenvalue 1 is 8.33D-05 Eigenvector: D2 D1 A4 A5 D3 1 0.79247 0.52673 0.17216 -0.15469 0.14995 A3 R6 A6 A1 A2 1 -0.08707 0.08389 -0.06223 -0.00079 0.00041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-1.01323875D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53290 -0.30356 -0.31621 0.12341 -0.03654 Iteration 1 RMS(Cart)= 0.00815866 RMS(Int)= 0.00011500 Iteration 2 RMS(Cart)= 0.00004982 RMS(Int)= 0.00009954 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009954 Iteration 1 RMS(Cart)= 0.00004867 RMS(Int)= 0.00002982 Iteration 2 RMS(Cart)= 0.00001529 RMS(Int)= 0.00003288 Iteration 3 RMS(Cart)= 0.00000480 RMS(Int)= 0.00003493 Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00003567 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00003590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.86437 -0.00031 0.00000 0.00000 -0.00000 9.86437 R2 1.81992 0.00000 -0.00001 0.00000 -0.00001 1.81991 R3 1.82133 -0.00013 -0.00030 0.00027 0.00026 1.82159 R4 1.82006 -0.00001 0.00000 -0.00000 0.00000 1.82006 R5 1.82006 -0.00001 0.00000 0.00000 0.00000 1.82006 R6 8.14335 -0.00015 -0.00801 -0.00015 -0.00786 8.13549 A1 1.83140 0.00001 0.00012 -0.00002 0.00010 1.83150 A2 1.83679 -0.00003 -0.00004 -0.00006 -0.00015 1.83665 A3 2.17562 0.00001 -0.00153 -0.00028 -0.00187 2.17375 A4 2.17410 0.00001 -0.00208 0.00031 -0.00183 2.17228 A5 2.77331 -0.00007 0.01433 -0.00019 0.01429 2.78760 A6 3.14079 0.00000 0.00029 0.00051 0.00080 3.14159 D1 1.79951 -0.00000 0.00014 -0.00001 0.00014 1.79965 D2 -1.77833 -0.00000 -0.01342 -0.00004 -0.01347 -1.79180 D3 2.69845 -0.00000 -0.00845 -0.00015 -0.00856 2.68989 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.020316 0.001800 NO RMS Displacement 0.008203 0.001200 NO Predicted change in Energy=-2.330118D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.188304 -0.318124 -1.364516 2 8 0 0.197511 0.320116 3.801933 3 1 0 0.976879 0.123437 4.332528 4 1 0 -0.313862 0.946012 4.325746 5 1 0 -0.701838 -1.115884 -1.199180 6 1 0 0.027573 0.024182 -0.489636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.220000 0.000000 3 H 5.831717 0.963135 0.000000 4 H 5.830342 0.963135 1.530585 0.000000 5 H 0.963054 5.280346 5.912173 5.909886 0.000000 6 H 0.963945 4.305116 4.915720 4.914699 1.528150 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.8108844 2.0322545 2.0310091 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3899985986 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= 78 RedAO= T EigKep= 2.95D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000208 0.002965 0.002454 Rot= 1.000000 -0.000329 0.000125 -0.000113 Ang= -0.04 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920439327 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0032 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 0.000061413 0.000101385 0.000564644 2 8 -0.000036304 -0.000058536 -0.000466770 3 1 -0.000004793 0.000004527 0.000005308 4 1 0.000006740 -0.000002014 0.000006309 5 1 0.000000054 -0.000001002 0.000001967 6 1 -0.000027111 -0.000044360 -0.000111458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564644 RMS 0.000178073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352891 RMS 0.000112657 Search for a local minimum. Step number 10 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 7 8 9 10 DE= -9.85D-09 DEPred=-2.33D-08 R= 4.23D-01 Trust test= 4.23D-01 RLast= 2.30D-02 DXMaxT set to 1.91D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07721 R2 -0.01508 0.55455 R3 0.11973 -0.00443 0.29039 R4 -0.00211 -0.00121 -0.00534 0.53177 R5 -0.00236 -0.00337 -0.00508 -0.01575 0.52827 R6 -0.04965 0.00184 -0.11423 0.00026 -0.00021 A1 0.01393 0.02272 0.02531 0.00417 0.00573 A2 -0.00864 -0.00146 -0.01952 0.03320 0.03396 A3 0.00357 -0.00123 0.01054 -0.00874 -0.00780 A4 0.00288 -0.00075 0.00825 -0.00879 -0.00783 A5 -0.02570 0.00096 -0.05951 0.00078 0.00064 A6 0.00041 -0.00010 0.00039 0.00008 0.00010 D1 -0.00308 0.00111 -0.00699 -0.00245 -0.00274 D2 0.00278 -0.00107 0.00632 0.00247 0.00277 D3 -0.00403 0.00181 -0.01026 0.00078 0.00010 R6 A1 A2 A3 A4 R6 0.05632 A1 -0.00987 0.15933 A2 0.01181 -0.00728 0.11230 A3 -0.00330 0.00191 -0.04742 0.02902 A4 -0.00276 0.00250 -0.04848 0.02714 0.02772 A5 0.02927 -0.00656 0.00964 -0.00298 -0.00280 A6 -0.00041 -0.00003 -0.00039 -0.00012 0.00084 D1 0.00311 0.00102 -0.01476 0.00635 0.00672 D2 -0.00263 -0.00106 0.01506 -0.00640 -0.00700 D3 0.00356 0.00033 0.00128 -0.00351 -0.00258 A5 A6 D1 D2 D3 A5 0.01603 A6 -0.00023 0.00130 D1 0.00074 -0.00012 0.00370 D2 -0.00048 0.00005 -0.00357 0.00363 D3 0.00167 -0.00029 0.00134 -0.00128 0.00291 ITU= 0 0 0 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00008 0.00019 0.00043 0.00067 0.00192 Eigenvalues --- 0.14750 0.15722 0.33426 0.52108 0.54574 Eigenvalues --- 0.556291000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.91D-05 Eigenvector: D2 D1 A4 A3 A6 1 0.73968 0.64837 0.12757 -0.09761 -0.05506 A5 D3 R6 R3 A2 1 -0.04676 0.02996 0.02374 0.00069 0.00068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-7.65153591D-08. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.39622 0.81265 -0.14915 -0.27197 0.21226 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00508336 RMS(Int)= 0.00006293 Iteration 2 RMS(Cart)= 0.00001958 RMS(Int)= 0.00005886 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005886 Iteration 1 RMS(Cart)= 0.00001955 RMS(Int)= 0.00001190 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00001312 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00001393 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00001422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.86437 -0.00035 0.00000 0.00000 0.00000 9.86437 R2 1.81991 0.00000 0.00000 0.00000 0.00000 1.81991 R3 1.82159 -0.00023 -0.00027 0.00003 -0.00035 1.82124 R4 1.82006 -0.00000 0.00000 -0.00000 0.00000 1.82006 R5 1.82006 -0.00000 0.00000 -0.00000 0.00000 1.82006 R6 8.13549 -0.00011 0.00486 0.00011 0.00485 8.14034 A1 1.83150 -0.00000 -0.00001 -0.00001 -0.00002 1.83148 A2 1.83665 -0.00001 -0.00010 -0.00000 0.00000 1.83665 A3 2.17375 0.00000 0.00122 -0.00016 0.00115 2.17490 A4 2.17228 0.00001 0.00205 0.00007 0.00221 2.17449 A5 2.78760 -0.00006 -0.00822 -0.00025 -0.00855 2.77906 A6 3.14159 0.00000 -0.00068 0.00047 -0.00021 3.14138 D1 1.79965 -0.00000 -0.00912 0.00002 -0.00908 1.79057 D2 -1.79180 0.00000 0.00204 -0.00016 0.00186 -1.78994 D3 2.68989 -0.00000 0.00757 -0.00024 0.00732 2.69721 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.012178 0.001800 NO RMS Displacement 0.005097 0.001200 NO Predicted change in Energy=-2.877938D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.189718 -0.319606 -1.365516 2 8 0 0.198096 0.321911 3.800378 3 1 0 0.975379 0.120677 4.332325 4 1 0 -0.314080 0.945276 4.326423 5 1 0 -0.700931 -1.117280 -1.192735 6 1 0 0.029213 0.028760 -0.493999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.220000 0.000000 3 H 5.832383 0.963136 0.000000 4 H 5.832114 0.963136 1.530588 0.000000 5 H 0.963056 5.273586 5.904985 5.904650 0.000000 6 H 0.963758 4.307684 4.919054 4.918772 1.527989 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.6774400 2.0323478 2.0311143 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3910311126 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= 78 RedAO= T EigKep= 2.95D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001235 -0.000866 -0.001688 Rot= 1.000000 0.000215 -0.000137 -0.000019 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920439353 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0032 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 0.000019615 0.000033502 0.000401476 2 8 -0.000035885 -0.000059099 -0.000464206 3 1 -0.000005750 0.000005781 0.000004895 4 1 0.000007627 -0.000002718 0.000005000 5 1 0.000000207 0.000000237 -0.000002000 6 1 0.000014186 0.000022298 0.000054835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464206 RMS 0.000146600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296619 RMS 0.000093263 Search for a local minimum. Step number 11 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 4 2 5 6 7 8 9 10 11 DE= -2.58D-08 DEPred=-2.88D-08 R= 8.95D-01 Trust test= 8.95D-01 RLast= 1.56D-02 DXMaxT set to 1.91D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08278 R2 -0.01553 0.55456 R3 0.13077 -0.00545 0.31122 R4 -0.00280 -0.00119 -0.00680 0.53183 R5 -0.00319 -0.00335 -0.00677 -0.01563 0.52843 R6 -0.05786 0.00234 -0.13192 0.00100 0.00070 A1 0.01283 0.02273 0.02276 0.00429 0.00573 A2 -0.01230 -0.00134 -0.02874 0.03220 0.03330 A3 0.00554 -0.00129 0.01543 -0.00821 -0.00743 A4 0.00372 -0.00076 0.01078 -0.00815 -0.00739 A5 -0.03012 0.00124 -0.06903 0.00120 0.00114 A6 -0.00015 -0.00008 -0.00084 0.00018 0.00019 D1 -0.00280 0.00111 -0.00618 -0.00230 -0.00261 D2 0.00284 -0.00109 0.00616 0.00233 0.00266 D3 -0.00436 0.00184 -0.01094 0.00076 0.00010 R6 A1 A2 A3 A4 R6 0.06698 A1 -0.00909 0.15843 A2 0.01518 -0.00566 0.10462 A3 -0.00512 0.00113 -0.04407 0.02758 A4 -0.00329 0.00136 -0.04374 0.02499 0.02482 A5 0.03515 -0.00612 0.01153 -0.00399 -0.00312 A6 0.00021 -0.00016 0.00012 -0.00035 0.00059 D1 0.00302 0.00104 -0.01405 0.00606 0.00639 D2 -0.00293 -0.00095 0.01381 -0.00580 -0.00634 D3 0.00411 0.00049 0.00138 -0.00357 -0.00253 A5 A6 D1 D2 D3 A5 0.01929 A6 0.00012 0.00130 D1 0.00069 -0.00013 0.00360 D2 -0.00063 0.00006 -0.00345 0.00349 D3 0.00197 -0.00024 0.00131 -0.00130 0.00293 ITU= 0 0 0 0 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00008 0.00018 0.00042 0.00064 0.00187 Eigenvalues --- 0.13735 0.15442 0.37249 0.52142 0.54572 Eigenvalues --- 0.556341000.000001000.000001000.000001000.00000 Eigenvalue 1 is 8.31D-05 Eigenvector: D2 D1 A4 A3 A6 1 0.70287 0.68890 0.11312 -0.11236 -0.05836 A5 D3 R6 A2 A1 1 -0.03432 -0.03255 0.01795 0.00128 -0.00072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-5.75424794D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.62985 0.45325 -0.04426 -0.08674 0.04791 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00148962 RMS(Int)= 0.00002502 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00002495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002495 Iteration 1 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000750 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000796 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.86437 -0.00030 -0.00000 0.00000 -0.00000 9.86437 R2 1.81991 -0.00000 -0.00000 -0.00000 -0.00000 1.81991 R3 1.82124 -0.00009 0.00008 0.00002 0.00004 1.82128 R4 1.82006 -0.00000 0.00000 -0.00000 -0.00000 1.82006 R5 1.82006 -0.00000 0.00000 -0.00000 -0.00000 1.82006 R6 8.14034 -0.00016 -0.00102 -0.00045 -0.00153 8.13881 A1 1.83148 0.00000 0.00001 0.00000 0.00002 1.83150 A2 1.83665 -0.00001 -0.00004 -0.00003 -0.00004 1.83661 A3 2.17490 0.00001 -0.00054 0.00044 -0.00007 2.17483 A4 2.17449 0.00000 0.00000 -0.00008 -0.00005 2.17445 A5 2.77906 -0.00008 0.00206 0.00080 0.00281 2.78187 A6 3.14138 0.00000 -0.00022 0.00037 0.00015 3.14153 D1 1.79057 -0.00000 0.00039 -0.00015 0.00024 1.79081 D2 -1.78994 0.00000 -0.00140 0.00054 -0.00086 -1.79081 D3 2.69721 -0.00001 -0.00119 0.00084 -0.00035 2.69686 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003973 0.001800 NO RMS Displacement 0.001480 0.001200 NO Predicted change in Energy=-4.742824D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.189471 -0.319063 -1.365288 2 8 0 0.198087 0.321936 3.800689 3 1 0 0.975535 0.120928 4.332479 4 1 0 -0.313817 0.945647 4.326586 5 1 0 -0.700734 -1.117205 -1.194838 6 1 0 0.028358 0.027493 -0.492752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.220000 0.000000 3 H 5.832270 0.963135 0.000000 4 H 5.832014 0.963135 1.530563 0.000000 5 H 0.963055 5.275821 5.907120 5.906876 0.000000 6 H 0.963779 4.306872 4.918204 4.917938 1.528016 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.7861990 2.0322878 2.0310464 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3907921838 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= 78 RedAO= T EigKep= 2.95D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000239 0.000559 0.000356 Rot= 1.000000 -0.000037 0.000016 -0.000009 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920439358 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0032 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 0.000024218 0.000040340 0.000418215 2 8 -0.000035289 -0.000058523 -0.000460982 3 1 -0.000002953 0.000003350 0.000003223 4 1 0.000004128 -0.000001135 0.000003246 5 1 0.000000036 0.000000155 -0.000001102 6 1 0.000009860 0.000015813 0.000037400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460982 RMS 0.000148342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302686 RMS 0.000094718 Search for a local minimum. Step number 12 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 4 2 5 6 7 8 9 10 11 12 DE= -5.24D-09 DEPred=-4.74D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.35D-03 DXMaxT set to 1.91D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07798 R2 -0.01524 0.55454 R3 0.12090 -0.00482 0.29136 R4 -0.00261 -0.00114 -0.00620 0.53167 R5 -0.00321 -0.00328 -0.00654 -0.01577 0.52830 R6 -0.05194 0.00196 -0.11955 0.00082 0.00075 A1 0.01209 0.02275 0.02159 0.00418 0.00556 A2 -0.00651 -0.00149 -0.01654 0.03122 0.03262 A3 0.00218 -0.00118 0.00829 -0.00760 -0.00698 A4 0.00050 -0.00068 0.00411 -0.00763 -0.00704 A5 -0.02721 0.00100 -0.06299 0.00119 0.00124 A6 -0.00011 -0.00009 -0.00067 0.00016 0.00016 D1 -0.00306 0.00109 -0.00678 -0.00223 -0.00255 D2 0.00302 -0.00106 0.00654 0.00228 0.00263 D3 -0.00378 0.00180 -0.00976 0.00069 0.00004 R6 A1 A2 A3 A4 R6 0.05955 A1 -0.00808 0.15851 A2 0.00860 -0.00437 0.09500 A3 -0.00136 0.00028 -0.03887 0.02479 A4 0.00033 0.00063 -0.03849 0.02213 0.02191 A5 0.03137 -0.00553 0.00846 -0.00229 -0.00143 A6 0.00017 -0.00009 0.00020 -0.00042 0.00055 D1 0.00322 0.00093 -0.01355 0.00582 0.00612 D2 -0.00309 -0.00093 0.01337 -0.00556 -0.00610 D3 0.00342 0.00062 0.00071 -0.00320 -0.00215 A5 A6 D1 D2 D3 A5 0.01730 A6 0.00011 0.00132 D1 0.00078 -0.00014 0.00357 D2 -0.00072 0.00006 -0.00342 0.00347 D3 0.00165 -0.00024 0.00134 -0.00132 0.00288 ITU= 0 0 0 0 0 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00009 0.00017 0.00042 0.00053 0.00191 Eigenvalues --- 0.12701 0.15439 0.33962 0.52003 0.54570 Eigenvalues --- 0.556281000.000001000.000001000.000001000.00000 Eigenvalue 1 is 8.52D-05 Eigenvector: D1 D2 A3 A4 A6 1 0.70161 0.68546 -0.12855 0.12117 -0.05953 D3 A5 R6 A2 R3 1 -0.05578 -0.00437 0.00159 0.00084 0.00076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.99676666D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.68617 -0.68567 -0.12301 0.12251 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027129 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.86437 -0.00030 -0.00000 0.00000 -0.00000 9.86437 R2 1.81991 -0.00000 -0.00000 0.00000 0.00000 1.81991 R3 1.82128 -0.00011 -0.00001 0.00008 0.00007 1.82135 R4 1.82006 -0.00000 -0.00000 0.00000 0.00000 1.82006 R5 1.82006 -0.00000 -0.00000 0.00000 0.00000 1.82006 R6 8.13881 -0.00016 -0.00009 -0.00006 -0.00015 8.13866 A1 1.83150 0.00000 0.00000 -0.00000 -0.00000 1.83150 A2 1.83661 -0.00001 -0.00001 -0.00003 -0.00004 1.83657 A3 2.17483 0.00000 0.00018 -0.00016 0.00003 2.17485 A4 2.17445 0.00000 0.00019 0.00020 0.00039 2.17483 A5 2.78187 -0.00008 0.00018 -0.00002 0.00015 2.78202 A6 3.14153 -0.00000 0.00001 -0.00015 -0.00014 3.14138 D1 1.79081 -0.00000 0.00014 0.00000 0.00014 1.79095 D2 -1.79081 0.00000 0.00106 0.00003 0.00109 -1.78971 D3 2.69686 -0.00001 0.00081 -0.00003 0.00078 2.69763 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-1.948304D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.22 -DE/DX = -0.0003 ! ! R2 R(1,5) 0.9631 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.3069 -DE/DX = -0.0002 ! ! A1 A(5,1,6) 104.9371 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.23 -DE/DX = 0.0 ! ! A3 A(3,2,6) 124.6085 -DE/DX = 0.0 ! ! A4 A(4,2,6) 124.5866 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 159.3895 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 179.9963 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 102.6059 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -102.6057 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 154.5185 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01343523 RMS(Int)= 0.00820089 Iteration 2 RMS(Cart)= 0.00006453 RMS(Int)= 0.00820083 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00820083 Iteration 1 RMS(Cart)= 0.00420353 RMS(Int)= 0.00257646 Iteration 2 RMS(Cart)= 0.00131906 RMS(Int)= 0.00284063 Iteration 3 RMS(Cart)= 0.00041442 RMS(Int)= 0.00301822 Iteration 4 RMS(Cart)= 0.00013025 RMS(Int)= 0.00308140 Iteration 5 RMS(Cart)= 0.00004094 RMS(Int)= 0.00310192 Iteration 6 RMS(Cart)= 0.00001287 RMS(Int)= 0.00310844 Iteration 7 RMS(Cart)= 0.00000405 RMS(Int)= 0.00311049 Iteration 8 RMS(Cart)= 0.00000127 RMS(Int)= 0.00311114 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00311134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.190398 -0.320941 -1.380904 2 8 0 0.200081 0.325325 3.814514 3 1 0 0.977944 0.124656 4.345826 4 1 0 -0.311679 0.949190 4.340371 5 1 0 -0.702984 -1.120454 -1.221168 6 1 0 0.024995 0.021962 -0.491762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.250000 0.000000 3 H 5.861656 0.963136 0.000000 4 H 5.861819 0.963136 1.530690 0.000000 5 H 0.963058 5.316380 5.947036 5.947038 0.000000 6 H 0.977011 4.320497 4.931624 4.931796 1.538539 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.1795392 2.0094039 2.0081568 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2734572918 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= 78 RedAO= T EigKep= 2.99D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000509 0.000487 -0.001184 Rot= 1.000000 0.000103 -0.000039 0.000025 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920252568 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 0.003059509 0.004861934 0.011455910 2 8 -0.000039846 -0.000065695 -0.000475435 3 1 -0.000015546 0.000016822 0.000012824 4 1 0.000021653 -0.000006920 0.000012720 5 1 -0.000031831 -0.000046721 0.000406702 6 1 -0.002993940 -0.004759420 -0.011412722 ------------------------------------------------------------------- Cartesian Forces: Max 0.011455910 RMS 0.004259009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009154518 RMS 0.002814570 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 0.07798 R2 -0.01524 0.55454 R3 0.12090 -0.00482 0.29136 R4 -0.00261 -0.00114 -0.00620 0.53167 R5 -0.00321 -0.00328 -0.00654 -0.01577 0.52830 R6 -0.05194 0.00196 -0.11955 0.00082 0.00075 A1 0.01209 0.02275 0.02159 0.00418 0.00556 A2 -0.00651 -0.00149 -0.01654 0.03122 0.03262 A3 0.00218 -0.00118 0.00829 -0.00760 -0.00698 A4 0.00050 -0.00068 0.00411 -0.00763 -0.00704 A5 -0.02721 0.00100 -0.06299 0.00119 0.00124 A6 -0.00011 -0.00009 -0.00067 0.00016 0.00016 D1 -0.00306 0.00109 -0.00678 -0.00223 -0.00255 D2 0.00302 -0.00106 0.00654 0.00228 0.00263 D3 -0.00378 0.00180 -0.00976 0.00069 0.00004 R6 A1 A2 A3 A4 R6 0.05955 A1 -0.00808 0.15851 A2 0.00860 -0.00437 0.09500 A3 -0.00136 0.00028 -0.03887 0.02479 A4 0.00033 0.00063 -0.03849 0.02213 0.02191 A5 0.03137 -0.00553 0.00846 -0.00229 -0.00143 A6 0.00017 -0.00009 0.00020 -0.00042 0.00055 D1 0.00322 0.00093 -0.01355 0.00582 0.00612 D2 -0.00309 -0.00093 0.01337 -0.00556 -0.00610 D3 0.00342 0.00062 0.00071 -0.00320 -0.00215 A5 A6 D1 D2 D3 A5 0.01730 A6 0.00011 0.00132 D1 0.00078 -0.00014 0.00357 D2 -0.00072 0.00006 -0.00342 0.00347 D3 0.00165 -0.00024 0.00134 -0.00132 0.00288 ITU= 0 Eigenvalues --- 0.00009 0.00017 0.00042 0.00053 0.00191 Eigenvalues --- 0.12701 0.15438 0.33890 0.52002 0.54570 Eigenvalues --- 0.556281000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.92445202D-04 EMin= 8.52389110D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05740927 RMS(Int)= 0.00290141 Iteration 2 RMS(Cart)= 0.00242327 RMS(Int)= 0.00101839 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00101838 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101838 Iteration 1 RMS(Cart)= 0.00053832 RMS(Int)= 0.00030625 Iteration 2 RMS(Cart)= 0.00016356 RMS(Int)= 0.00033709 Iteration 3 RMS(Cart)= 0.00004970 RMS(Int)= 0.00035710 Iteration 4 RMS(Cart)= 0.00001510 RMS(Int)= 0.00036396 Iteration 5 RMS(Cart)= 0.00000459 RMS(Int)= 0.00036611 Iteration 6 RMS(Cart)= 0.00000140 RMS(Int)= 0.00036677 Iteration 7 RMS(Cart)= 0.00000042 RMS(Int)= 0.00036697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.92106 -0.00415 0.00000 0.00000 0.00000 9.92106 R2 1.81992 0.00012 0.00000 0.00001 0.00001 1.81993 R3 1.84628 -0.00915 0.00000 -0.02294 -0.02006 1.82622 R4 1.82006 -0.00001 0.00000 -0.00006 -0.00006 1.82000 R5 1.82006 -0.00001 0.00000 -0.00007 -0.00007 1.82000 R6 8.16456 0.00369 0.00000 0.07514 0.07822 8.24278 A1 1.83150 -0.00071 0.00000 -0.00099 -0.00099 1.83051 A2 1.83682 0.00006 0.00000 -0.00273 -0.00301 1.83381 A3 2.17479 -0.00001 0.00000 0.01895 0.01867 2.19346 A4 2.17503 0.00008 0.00000 0.00249 0.00222 2.17725 A5 2.79532 0.00185 0.00000 -0.10271 -0.10067 2.69466 A6 3.14139 0.00000 0.00000 -0.00447 -0.00446 3.13693 D1 1.79167 0.00025 0.00000 -0.05129 -0.05135 1.74032 D2 -1.79043 -0.00025 0.00000 0.02218 0.02224 -1.76819 D3 2.69845 0.00028 0.00000 0.04505 0.04509 2.74354 Item Value Threshold Converged? Maximum Force 0.007324 0.000450 NO RMS Force 0.002586 0.000300 NO Maximum Displacement 0.146783 0.001800 NO RMS Displacement 0.056554 0.001200 NO Predicted change in Energy=-1.477848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.203672 -0.338413 -1.388844 2 8 0 0.206361 0.330682 3.802175 3 1 0 0.965638 0.107050 4.350857 4 1 0 -0.317395 0.938334 4.335094 5 1 0 -0.699694 -1.126614 -1.143494 6 1 0 0.046721 0.068699 -0.548913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.250000 0.000000 3 H 5.874512 0.963102 0.000000 4 H 5.865704 0.963101 1.528873 0.000000 5 H 0.963066 5.234911 5.872236 5.867290 0.000000 6 H 0.966396 4.361890 4.985341 4.974170 1.529522 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.6178764 2.0107675 2.0097218 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3250761994 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= 78 RedAO= T EigKep= 2.97D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.011369 -0.015563 -0.013372 Rot= 0.999998 0.001510 -0.001350 -0.000291 Ang= 0.23 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920404728 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0032 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 0.000753006 0.001242221 0.002637579 2 8 0.000011760 0.000029376 -0.000220443 3 1 0.000174381 -0.000166903 -0.000109964 4 1 -0.000220342 0.000087929 -0.000106631 5 1 -0.000022295 -0.000041298 0.000042790 6 1 -0.000696510 -0.001151325 -0.002243331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002637579 RMS 0.000945804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002053580 RMS 0.000632935 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= -1.52D-04 DEPred=-1.48D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 3.2109D-01 4.4701D-01 Trust test= 1.03D+00 RLast= 1.49D-01 DXMaxT set to 3.21D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06879 R2 -0.01450 0.55451 R3 0.09590 -0.00300 0.22477 R4 -0.00137 -0.00116 -0.00340 0.53173 R5 -0.00195 -0.00330 -0.00372 -0.01571 0.52837 R6 -0.04071 0.00115 -0.08974 -0.00039 -0.00048 A1 0.01131 0.02287 0.01906 0.00445 0.00584 A2 -0.00216 -0.00160 -0.00654 0.03136 0.03276 A3 0.00061 -0.00115 0.00474 -0.00767 -0.00705 A4 -0.00044 -0.00068 0.00210 -0.00772 -0.00713 A5 -0.01932 0.00054 -0.04285 0.00065 0.00070 A6 0.00008 -0.00010 -0.00025 0.00017 0.00017 D1 -0.00221 0.00103 -0.00453 -0.00231 -0.00264 D2 0.00229 -0.00101 0.00457 0.00237 0.00272 D3 -0.00270 0.00174 -0.00700 0.00061 -0.00003 R6 A1 A2 A3 A4 R6 0.04622 A1 -0.00692 0.15857 A2 0.00423 -0.00348 0.09524 A3 0.00018 -0.00006 -0.03903 0.02487 A4 0.00120 0.00040 -0.03873 0.02223 0.02202 A5 0.02242 -0.00448 0.00640 -0.00160 -0.00113 A6 -0.00001 -0.00005 0.00021 -0.00043 0.00054 D1 0.00222 0.00102 -0.01386 0.00593 0.00618 D2 -0.00221 -0.00100 0.01368 -0.00567 -0.00616 D3 0.00220 0.00076 0.00043 -0.00311 -0.00211 A5 A6 D1 D2 D3 A5 0.01174 A6 0.00003 0.00133 D1 0.00011 -0.00016 0.00350 D2 -0.00011 0.00007 -0.00335 0.00342 D3 0.00089 -0.00025 0.00125 -0.00124 0.00278 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00019 0.00043 0.00059 0.00191 Eigenvalues --- 0.12850 0.15344 0.26212 0.51975 0.54570 Eigenvalues --- 0.556231000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.87687446D-05 EMin= 8.55701340D-05 Quartic linear search produced a step of 0.24526. Iteration 1 RMS(Cart)= 0.04853997 RMS(Int)= 0.00589808 Iteration 2 RMS(Cart)= 0.00429032 RMS(Int)= 0.00192127 Iteration 3 RMS(Cart)= 0.00001879 RMS(Int)= 0.00192109 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00192109 Iteration 1 RMS(Cart)= 0.00015321 RMS(Int)= 0.00008791 Iteration 2 RMS(Cart)= 0.00004681 RMS(Int)= 0.00009678 Iteration 3 RMS(Cart)= 0.00001430 RMS(Int)= 0.00010258 Iteration 4 RMS(Cart)= 0.00000437 RMS(Int)= 0.00010458 Iteration 5 RMS(Cart)= 0.00000134 RMS(Int)= 0.00010521 Iteration 6 RMS(Cart)= 0.00000041 RMS(Int)= 0.00010540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.92106 -0.00104 0.00000 0.00000 0.00000 9.92106 R2 1.81993 0.00006 0.00000 -0.00003 -0.00003 1.81990 R3 1.82622 -0.00205 -0.00492 -0.00258 -0.00677 1.81945 R4 1.82000 0.00011 -0.00002 0.00007 0.00005 1.82005 R5 1.82000 0.00012 -0.00002 0.00008 0.00006 1.82006 R6 8.24278 0.00060 0.01918 -0.02152 -0.00143 8.24135 A1 1.83051 -0.00005 -0.00024 0.00145 0.00121 1.83172 A2 1.83381 0.00031 -0.00074 0.00065 -0.00399 1.82982 A3 2.19346 -0.00015 0.00458 0.06001 0.06095 2.25441 A4 2.17725 -0.00011 0.00054 -0.00463 -0.00800 2.16925 A5 2.69466 0.00043 -0.02469 0.03617 0.01255 2.70720 A6 3.13693 0.00001 -0.00109 0.03542 0.03426 3.17119 D1 1.74032 0.00002 -0.01259 -0.20927 -0.22379 1.51653 D2 -1.76819 -0.00002 0.00545 -0.04839 -0.04103 -1.80922 D3 2.74354 0.00008 0.01106 0.14925 0.15882 2.90236 Item Value Threshold Converged? Maximum Force 0.001629 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.080961 0.001800 NO RMS Displacement 0.051303 0.001200 NO Predicted change in Energy=-2.120128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.231372 -0.324544 -1.391877 2 8 0 0.238445 0.362869 3.791677 3 1 0 0.934573 0.064207 4.386508 4 1 0 -0.306133 0.951517 4.325113 5 1 0 -0.657330 -1.153658 -1.149812 6 1 0 0.019775 0.079347 -0.554734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.250000 0.000000 3 H 5.907646 0.963128 0.000000 4 H 5.858148 0.963134 1.526578 0.000000 5 H 0.963050 5.246006 5.887970 5.876215 0.000000 6 H 0.962814 4.361134 5.025232 4.967878 1.527380 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 230.1777699 2.0099070 2.0071385 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3364434394 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= 78 RedAO= T EigKep= 2.99D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.019315 0.026642 -0.008844 Rot= 0.999983 0.000751 -0.004463 -0.003545 Ang= 0.66 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920402101 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0032 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 -0.000194464 -0.000351897 -0.000425748 2 8 0.000017089 0.000063261 0.000244569 3 1 0.000392795 -0.000357530 -0.000322634 4 1 -0.000452160 0.000232196 -0.000353605 5 1 -0.000004111 0.000016974 0.000009764 6 1 0.000240849 0.000396996 0.000847655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847655 RMS 0.000342471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000713700 RMS 0.000306235 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.63D-06 DEPred=-2.12D-06 R=-1.24D+00 Trust test=-1.24D+00 RLast= 2.87D-01 DXMaxT set to 1.61D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07179 R2 -0.01446 0.55449 R3 0.10850 -0.00319 0.26852 R4 0.00242 -0.00136 0.00606 0.53197 R5 0.00178 -0.00350 0.00560 -0.01546 0.52862 R6 -0.04507 0.00119 -0.10558 -0.00415 -0.00418 A1 0.01059 0.02293 0.01777 0.00476 0.00614 A2 0.01714 -0.00265 0.04135 0.03239 0.03385 A3 -0.00980 -0.00059 -0.02104 -0.00821 -0.00761 A4 -0.01119 -0.00010 -0.02465 -0.00836 -0.00780 A5 -0.02490 0.00073 -0.05947 -0.00161 -0.00154 A6 -0.00012 -0.00009 -0.00078 0.00012 0.00013 D1 -0.00575 0.00122 -0.01340 -0.00256 -0.00289 D2 0.00563 -0.00119 0.01304 0.00266 0.00302 D3 -0.00328 0.00175 -0.00895 0.00023 -0.00041 R6 A1 A2 A3 A4 R6 0.05188 A1 -0.00633 0.15840 A2 -0.01481 -0.00186 0.09975 A3 0.01044 -0.00093 -0.04132 0.02603 A4 0.01182 -0.00048 -0.04156 0.02369 0.02377 A5 0.02868 -0.00444 -0.00491 0.00447 0.00524 A6 0.00020 -0.00006 0.00001 -0.00032 0.00065 D1 0.00573 0.00074 -0.01498 0.00651 0.00686 D2 -0.00556 -0.00075 0.01503 -0.00637 -0.00697 D3 0.00291 0.00080 -0.00151 -0.00207 -0.00103 A5 A6 D1 D2 D3 A5 0.01707 A6 0.00017 0.00133 D1 0.00225 -0.00012 0.00375 D2 -0.00219 0.00003 -0.00365 0.00375 D3 0.00160 -0.00023 0.00161 -0.00159 0.00286 ITU= -1 1 0 Eigenvalues --- 0.00007 0.00016 0.00049 0.00100 0.00192 Eigenvalues --- 0.11813 0.15647 0.32641 0.52212 0.54573 Eigenvalues --- 0.556351000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.46D-05 Eigenvector: D1 D2 D3 A3 A5 1 0.78646 0.52312 -0.20622 -0.15103 0.14062 A4 R6 A6 A2 R3 1 0.09682 -0.08989 -0.07206 0.00847 -0.00170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.29411623D-05. DidBck=T Rises=T En-DIIS coefs: 0.46980 0.53020 Iteration 1 RMS(Cart)= 0.08528602 RMS(Int)= 0.03132404 Iteration 2 RMS(Cart)= 0.02265219 RMS(Int)= 0.00500612 Iteration 3 RMS(Cart)= 0.00055391 RMS(Int)= 0.00495981 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00495981 Iteration 1 RMS(Cart)= 0.00087452 RMS(Int)= 0.00055819 Iteration 2 RMS(Cart)= 0.00027890 RMS(Int)= 0.00061584 Iteration 3 RMS(Cart)= 0.00008896 RMS(Int)= 0.00065524 Iteration 4 RMS(Cart)= 0.00002838 RMS(Int)= 0.00066948 Iteration 5 RMS(Cart)= 0.00000905 RMS(Int)= 0.00067418 Iteration 6 RMS(Cart)= 0.00000289 RMS(Int)= 0.00067570 Iteration 7 RMS(Cart)= 0.00000092 RMS(Int)= 0.00067618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.92106 -0.00002 -0.00000 0.00000 -0.00000 9.92106 R2 1.81990 -0.00001 0.00002 0.00001 0.00003 1.81993 R3 1.81945 0.00057 0.00359 -0.00515 0.00371 1.82316 R4 1.82005 0.00020 -0.00003 -0.00034 -0.00036 1.81968 R5 1.82006 0.00020 -0.00003 -0.00038 -0.00042 1.81964 R6 8.24135 -0.00041 0.00076 -0.08210 -0.07569 8.16566 A1 1.83172 -0.00002 -0.00064 0.00040 -0.00024 1.83149 A2 1.82982 0.00071 0.00212 0.01430 0.00627 1.83609 A3 2.25441 -0.00036 -0.03232 -0.04881 -0.08952 2.16489 A4 2.16925 -0.00036 0.00424 -0.00938 -0.01419 2.15506 A5 2.70720 -0.00024 -0.00665 0.13524 0.13238 2.83958 A6 3.17119 -0.00000 -0.01816 -0.02596 -0.04410 3.12708 D1 1.51653 -0.00005 0.11865 0.17425 0.28750 1.80403 D2 -1.80922 0.00007 0.02175 -0.08293 -0.05580 -1.86502 D3 2.90236 -0.00003 -0.08420 -0.17997 -0.26595 2.63641 Item Value Threshold Converged? Maximum Force 0.000714 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.192810 0.001800 NO RMS Displacement 0.098977 0.001200 NO Predicted change in Energy=-1.869617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.183678 -0.310233 -1.372132 2 8 0 0.189382 0.312128 3.827482 3 1 0 0.978113 0.124153 4.346917 4 1 0 -0.295921 0.971128 4.334831 5 1 0 -0.688600 -1.121453 -1.251843 6 1 0 -0.001337 0.004015 -0.478380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.249999 0.000000 3 H 5.852006 0.962936 0.000000 4 H 5.850121 0.962914 1.529927 0.000000 5 H 0.963065 5.350285 5.972904 5.978630 0.000000 6 H 0.964776 4.321082 4.925164 4.918240 1.528808 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 229.2405609 2.0090222 2.0076712 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3297026777 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= 78 RedAO= T EigKep= 2.93D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.034296 -0.005878 0.036822 Rot= 0.999954 -0.003706 0.007138 0.005172 Ang= -1.10 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920410994 A.U. after 10 cycles NFock= 10 Conv=0.12D-08 -V/T= 2.0032 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 0.000188494 0.000352751 0.001336264 2 8 -0.000067511 -0.000132488 -0.000627166 3 1 0.000188701 -0.000078525 0.000082599 4 1 -0.000157767 0.000157529 0.000097350 5 1 0.000001750 -0.000001603 -0.000003201 6 1 -0.000153667 -0.000297665 -0.000885845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001336264 RMS 0.000432419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798680 RMS 0.000275407 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.89D-06 DEPred=-1.87D-05 R= 4.76D-01 Trust test= 4.76D-01 RLast= 4.36D-01 DXMaxT set to 1.61D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07791 R2 -0.01467 0.55439 R3 0.12180 -0.00362 0.29802 R4 0.00172 -0.00146 0.00468 0.53180 R5 0.00117 -0.00357 0.00445 -0.01558 0.52854 R6 -0.05007 0.00133 -0.11610 -0.00326 -0.00336 A1 0.01333 0.02264 0.02431 0.00471 0.00621 A2 0.00925 -0.00391 0.02359 0.03008 0.03195 A3 -0.00575 0.00011 -0.01202 -0.00700 -0.00663 A4 -0.00682 0.00052 -0.01474 -0.00710 -0.00674 A5 -0.02657 0.00065 -0.06316 -0.00137 -0.00130 A6 0.00018 -0.00012 -0.00001 0.00016 0.00018 D1 -0.00513 0.00145 -0.01214 -0.00221 -0.00264 D2 0.00505 -0.00139 0.01185 0.00234 0.00278 D3 -0.00360 0.00170 -0.00965 0.00021 -0.00041 R6 A1 A2 A3 A4 R6 0.05568 A1 -0.00890 0.15917 A2 -0.00701 -0.00636 0.08065 A3 0.00643 0.00141 -0.03081 0.02026 A4 0.00743 0.00179 -0.03171 0.01827 0.01865 A5 0.02960 -0.00593 -0.00266 0.00340 0.00382 A6 -0.00011 0.00001 -0.00032 -0.00016 0.00081 D1 0.00500 0.00108 -0.01096 0.00436 0.00476 D2 -0.00487 -0.00106 0.01143 -0.00444 -0.00509 D3 0.00313 0.00054 -0.00177 -0.00191 -0.00093 A5 A6 D1 D2 D3 A5 0.01711 A6 -0.00003 0.00134 D1 0.00217 -0.00012 0.00309 D2 -0.00210 0.00003 -0.00305 0.00321 D3 0.00162 -0.00026 0.00169 -0.00166 0.00285 ITU= 0 -1 1 0 Eigenvalues --- 0.00008 0.00025 0.00042 0.00118 0.00192 Eigenvalues --- 0.09988 0.15665 0.33720 0.51979 0.54570 Eigenvalues --- 0.556271000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.73D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.71274 0.66925 -0.13369 0.12137 -0.08004 A6 A5 R6 A2 R3 1 -0.06373 0.02863 -0.01374 -0.00480 0.00167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.34568903D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51601 0.07661 0.40738 Iteration 1 RMS(Cart)= 0.03997472 RMS(Int)= 0.00155796 Iteration 2 RMS(Cart)= 0.00117551 RMS(Int)= 0.00074947 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00074947 Iteration 1 RMS(Cart)= 0.00028111 RMS(Int)= 0.00016998 Iteration 2 RMS(Cart)= 0.00008787 RMS(Int)= 0.00018735 Iteration 3 RMS(Cart)= 0.00002746 RMS(Int)= 0.00019897 Iteration 4 RMS(Cart)= 0.00000858 RMS(Int)= 0.00020307 Iteration 5 RMS(Cart)= 0.00000268 RMS(Int)= 0.00020440 Iteration 6 RMS(Cart)= 0.00000084 RMS(Int)= 0.00020482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.92106 -0.00061 0.00000 0.00000 0.00000 9.92106 R2 1.81993 -0.00000 -0.00000 0.00002 0.00002 1.81994 R3 1.82316 -0.00080 0.00096 -0.00286 -0.00351 1.81965 R4 1.81968 0.00021 0.00016 0.00017 0.00032 1.82001 R5 1.81964 0.00024 0.00018 0.00018 0.00036 1.82000 R6 8.16566 0.00015 0.03721 0.00176 0.03726 8.20292 A1 1.83149 0.00001 -0.00038 0.00060 0.00022 1.83171 A2 1.83609 0.00006 -0.00141 0.00274 0.00241 1.83850 A3 2.16489 -0.00003 0.01849 -0.00035 0.01905 2.18395 A4 2.15506 -0.00001 0.01013 -0.00227 0.00886 2.16392 A5 2.83958 0.00004 -0.06918 0.00191 -0.06834 2.77124 A6 3.12708 0.00002 0.00739 0.01492 0.02232 3.14941 D1 1.80403 -0.00000 -0.04798 0.00244 -0.04496 1.75908 D2 -1.86502 0.00001 0.04372 0.00290 0.04605 -1.81897 D3 2.63641 0.00002 0.06402 0.00034 0.06462 2.70103 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.096526 0.001800 NO RMS Displacement 0.040146 0.001200 NO Predicted change in Energy=-3.699783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.197495 -0.320376 -1.380460 2 8 0 0.200679 0.323442 3.814678 3 1 0 0.970862 0.113911 4.353648 4 1 0 -0.308202 0.956182 4.332606 5 1 0 -0.694120 -1.125721 -1.200763 6 1 0 0.026235 0.032299 -0.512833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.250001 0.000000 3 H 5.868019 0.963106 0.000000 4 H 5.854996 0.963104 1.531623 0.000000 5 H 0.963073 5.296734 5.929615 5.924646 0.000000 6 H 0.962918 4.340801 4.957985 4.944056 1.527472 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.1865433 2.0097314 2.0084272 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3375597032 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= 78 RedAO= T EigKep= 2.95D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.010694 -0.005902 -0.013940 Rot= 0.999997 0.001325 -0.001797 -0.000955 Ang= 0.28 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920412546 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0032 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 -0.000183714 -0.000300900 -0.000337683 2 8 -0.000080706 -0.000139375 -0.000655538 3 1 -0.000080160 0.000111714 0.000102879 4 1 0.000127698 -0.000026485 0.000111250 5 1 0.000010817 0.000023734 -0.000014664 6 1 0.000206066 0.000331313 0.000793757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793757 RMS 0.000292123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500458 RMS 0.000187910 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.55D-06 DEPred=-3.70D-06 R= 4.19D-01 Trust test= 4.19D-01 RLast= 1.24D-01 DXMaxT set to 1.61D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.09364 R2 -0.01705 0.55458 R3 0.15939 -0.00931 0.38807 R4 -0.00238 -0.00077 -0.00549 0.53091 R5 -0.00244 -0.00287 -0.00460 -0.01680 0.52696 R6 -0.06636 0.00375 -0.15514 0.00101 0.00043 A1 0.01264 0.02251 0.02235 0.00455 0.00612 A2 -0.01243 -0.00208 -0.02779 0.03330 0.03487 A3 0.00734 -0.00086 0.01895 -0.00961 -0.00920 A4 0.00536 -0.00034 0.01397 -0.00965 -0.00928 A5 -0.03600 0.00196 -0.08588 0.00139 0.00126 A6 -0.00004 -0.00007 -0.00061 0.00003 0.00002 D1 -0.00289 0.00139 -0.00685 -0.00249 -0.00294 D2 0.00316 -0.00133 0.00739 0.00248 0.00292 D3 -0.00655 0.00197 -0.01669 0.00122 0.00060 R6 A1 A2 A3 A4 R6 0.07251 A1 -0.00824 0.15890 A2 0.01507 -0.00866 0.09631 A3 -0.00683 0.00282 -0.03991 0.02526 A4 -0.00490 0.00319 -0.04005 0.02279 0.02272 A5 0.03938 -0.00550 0.00913 -0.00354 -0.00255 A6 0.00013 0.00003 -0.00025 -0.00027 0.00070 D1 0.00275 0.00150 -0.01133 0.00449 0.00485 D2 -0.00297 -0.00144 0.01169 -0.00456 -0.00517 D3 0.00613 0.00047 0.00092 -0.00335 -0.00222 A5 A6 D1 D2 D3 A5 0.02281 A6 0.00016 0.00132 D1 0.00106 -0.00013 0.00292 D2 -0.00115 0.00003 -0.00289 0.00306 D3 0.00325 -0.00018 0.00153 -0.00152 0.00321 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00007 0.00025 0.00043 0.00117 0.00191 Eigenvalues --- 0.12303 0.15715 0.44657 0.52056 0.54572 Eigenvalues --- 0.556761000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.37D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.71945 0.66426 -0.13287 0.11653 -0.08477 A6 A5 R6 A2 R3 1 -0.05108 0.00938 -0.00428 -0.00355 -0.00120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.47078387D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20557 -0.10050 -0.14146 0.03639 Iteration 1 RMS(Cart)= 0.01101711 RMS(Int)= 0.00051455 Iteration 2 RMS(Cart)= 0.00009930 RMS(Int)= 0.00049818 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049818 Iteration 1 RMS(Cart)= 0.00004702 RMS(Int)= 0.00002857 Iteration 2 RMS(Cart)= 0.00001472 RMS(Int)= 0.00003150 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00003346 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00003415 Iteration 5 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.92106 -0.00004 0.00000 0.00000 -0.00000 9.92106 R2 1.81994 -0.00003 0.00001 -0.00003 -0.00003 1.81992 R3 1.81965 0.00050 -0.00009 0.00109 0.00126 1.82091 R4 1.82001 -0.00003 0.00003 0.00002 0.00005 1.82006 R5 1.82000 -0.00003 0.00003 0.00003 0.00006 1.82006 R6 8.20292 -0.00040 -0.00024 -0.00479 -0.00474 8.19818 A1 1.83171 0.00002 -0.00002 -0.00020 -0.00023 1.83148 A2 1.83850 -0.00021 0.00130 -0.00196 -0.00171 1.83679 A3 2.18395 0.00010 -0.00771 -0.00289 -0.01147 2.17248 A4 2.16392 0.00009 0.00062 0.00848 0.00814 2.17206 A5 2.77124 -0.00022 -0.00060 0.00679 0.00649 2.77773 A6 3.14941 -0.00000 -0.00129 -0.00733 -0.00862 3.14079 D1 1.75908 0.00001 0.02911 0.00815 0.03668 1.79576 D2 -1.81897 -0.00001 0.00510 0.01595 0.02162 -1.79735 D3 2.70103 -0.00003 -0.02044 0.00642 -0.01428 2.68675 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.017496 0.001800 NO RMS Displacement 0.011048 0.001200 NO Predicted change in Energy=-7.157945D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.189968 -0.323205 -1.379782 2 8 0 0.196980 0.322244 3.816001 3 1 0 0.975627 0.122174 4.346386 4 1 0 -0.310736 0.951731 4.339067 5 1 0 -0.703378 -1.119225 -1.205875 6 1 0 0.029435 0.026019 -0.508922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.250000 0.000000 3 H 5.860544 0.963134 0.000000 4 H 5.860485 0.963134 1.530669 0.000000 5 H 0.963059 5.301671 5.931924 5.932066 0.000000 6 H 0.963583 4.338292 4.947579 4.947288 1.527856 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.2740148 2.0096249 2.0084478 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3345220443 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= 78 RedAO= T EigKep= 2.95D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.007018 -0.003707 0.001324 Rot= 0.999999 0.000209 0.000898 0.001026 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920413592 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0032 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 -0.000023285 -0.000033189 0.000259676 2 8 -0.000037087 -0.000060487 -0.000472518 3 1 -0.000013620 0.000013489 0.000015104 4 1 0.000018067 -0.000007036 0.000015091 5 1 -0.000000128 -0.000000473 -0.000012140 6 1 0.000056054 0.000087696 0.000194787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472518 RMS 0.000138945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240661 RMS 0.000087398 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.05D-06 DEPred=-7.16D-07 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-02 DXNew= 2.7001D-01 1.4569D-01 Trust test= 1.46D+00 RLast= 4.86D-02 DXMaxT set to 1.61D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07628 R2 -0.01576 0.55462 R3 0.11829 -0.00627 0.29076 R4 0.00353 -0.00112 0.00857 0.52961 R5 0.00363 -0.00328 0.00984 -0.01816 0.52556 R6 -0.04807 0.00234 -0.11183 -0.00468 -0.00536 A1 0.01022 0.02303 0.01641 0.00508 0.00651 A2 0.00371 -0.00226 0.01118 0.03022 0.03134 A3 -0.00006 -0.00081 0.00103 -0.00876 -0.00817 A4 -0.00185 -0.00029 -0.00352 -0.00896 -0.00841 A5 -0.02645 0.00125 -0.06323 -0.00154 -0.00171 A6 0.00020 -0.00007 -0.00007 -0.00011 -0.00014 D1 -0.00384 0.00127 -0.00917 -0.00242 -0.00279 D2 0.00400 -0.00124 0.00944 0.00242 0.00280 D3 -0.00497 0.00191 -0.01297 0.00096 0.00033 R6 A1 A2 A3 A4 R6 0.05321 A1 -0.00565 0.15924 A2 -0.00174 -0.00476 0.09409 A3 0.00086 0.00091 -0.03986 0.02560 A4 0.00263 0.00129 -0.04028 0.02326 0.02332 A5 0.02926 -0.00392 0.00004 0.00067 0.00160 A6 -0.00009 0.00007 -0.00042 -0.00023 0.00073 D1 0.00372 0.00103 -0.01233 0.00511 0.00548 D2 -0.00382 -0.00106 0.01262 -0.00513 -0.00576 D3 0.00446 0.00090 0.00006 -0.00293 -0.00181 A5 A6 D1 D2 D3 A5 0.01746 A6 0.00008 0.00131 D1 0.00157 -0.00012 0.00315 D2 -0.00160 0.00002 -0.00310 0.00325 D3 0.00237 -0.00017 0.00151 -0.00149 0.00308 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00008 0.00025 0.00043 0.00114 0.00190 Eigenvalues --- 0.12784 0.15769 0.32692 0.51611 0.54571 Eigenvalues --- 0.556541000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.67D-05 Eigenvector: D1 D2 A3 A4 A6 1 0.69609 0.69203 -0.12666 0.12664 -0.04772 D3 A5 R6 A2 R3 1 -0.04650 -0.00440 0.00275 -0.00187 -0.00037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.43690526D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22874 -0.22905 -0.02749 0.07314 -0.04534 Iteration 1 RMS(Cart)= 0.00262622 RMS(Int)= 0.00023043 Iteration 2 RMS(Cart)= 0.00001065 RMS(Int)= 0.00023010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023010 Iteration 1 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.92106 -0.00024 -0.00000 0.00000 -0.00000 9.92106 R2 1.81992 -0.00000 -0.00001 0.00001 -0.00000 1.81992 R3 1.82091 0.00002 -0.00012 0.00050 0.00042 1.82132 R4 1.82006 -0.00001 0.00002 -0.00003 -0.00001 1.82005 R5 1.82006 -0.00001 0.00003 -0.00004 -0.00001 1.82005 R6 8.19818 -0.00021 0.00094 -0.00040 0.00057 8.19876 A1 1.83148 0.00002 0.00001 0.00009 0.00010 1.83159 A2 1.83679 -0.00003 -0.00075 0.00033 0.00007 1.83686 A3 2.17248 0.00001 0.00262 -0.00015 0.00287 2.17535 A4 2.17206 0.00001 0.00189 -0.00016 0.00218 2.17424 A5 2.77773 -0.00011 -0.00161 -0.00015 -0.00181 2.77592 A6 3.14079 0.00000 0.00080 0.00012 0.00092 3.14170 D1 1.79576 -0.00001 -0.00973 -0.00006 -0.00951 1.78625 D2 -1.79735 0.00001 0.00462 0.00010 0.00444 -1.79291 D3 2.68675 -0.00001 0.01131 0.00001 0.01147 2.69822 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005153 0.001800 NO RMS Displacement 0.002625 0.001200 NO Predicted change in Energy=-6.631772D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.190957 -0.323531 -1.380474 2 8 0 0.198755 0.324971 3.814723 3 1 0 0.974435 0.120222 4.347654 4 1 0 -0.311245 0.950889 4.339834 5 1 0 -0.702794 -1.120112 -1.204514 6 1 0 0.029764 0.027299 -0.510348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.250000 0.000000 3 H 5.862295 0.963129 0.000000 4 H 5.861786 0.963128 1.530700 0.000000 5 H 0.963059 5.300358 5.931113 5.931455 0.000000 6 H 0.963804 4.338595 4.949872 4.949099 1.528090 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.5159768 2.0095313 2.0083336 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3331927821 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= 78 RedAO= T EigKep= 2.95D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000434 0.000646 -0.001302 Rot= 1.000000 0.000188 -0.000191 -0.000074 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920413676 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0032 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 0.000035028 0.000056815 0.000440684 2 8 -0.000040283 -0.000069198 -0.000480494 3 1 -0.000012973 0.000017847 0.000018821 4 1 0.000020264 -0.000003591 0.000019590 5 1 0.000001431 0.000003043 0.000003569 6 1 -0.000003467 -0.000004916 -0.000002170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480494 RMS 0.000155930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308353 RMS 0.000096712 Search for a local minimum. Step number 7 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.39D-08 DEPred=-6.63D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.61D-02 DXMaxT set to 1.61D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08699 R2 -0.01512 0.55463 R3 0.14493 -0.00476 0.35680 R4 0.00107 -0.00110 0.00299 0.52944 R5 0.00019 -0.00327 0.00195 -0.01832 0.52542 R6 -0.05965 0.00171 -0.14060 -0.00192 -0.00158 A1 0.01472 0.02324 0.02763 0.00439 0.00547 A2 0.01283 -0.00224 0.03313 0.02927 0.03018 A3 -0.00822 -0.00075 -0.01841 -0.00889 -0.00822 A4 -0.00928 -0.00026 -0.02121 -0.00901 -0.00838 A5 -0.03261 0.00092 -0.07852 -0.00023 0.00012 A6 0.00017 -0.00006 -0.00012 -0.00015 -0.00019 D1 -0.00516 0.00120 -0.01245 -0.00209 -0.00235 D2 0.00518 -0.00117 0.01238 0.00209 0.00236 D3 -0.00420 0.00185 -0.01123 0.00136 0.00080 R6 A1 A2 A3 A4 R6 0.06558 A1 -0.01024 0.16074 A2 -0.01092 -0.00073 0.09020 A3 0.00900 -0.00230 -0.03834 0.02480 A4 0.01011 -0.00177 -0.03883 0.02257 0.02270 A5 0.03587 -0.00640 -0.00490 0.00495 0.00554 A6 -0.00002 0.00004 -0.00039 -0.00032 0.00064 D1 0.00512 0.00043 -0.01286 0.00575 0.00606 D2 -0.00506 -0.00052 0.01312 -0.00576 -0.00633 D3 0.00376 0.00110 -0.00027 -0.00247 -0.00142 A5 A6 D1 D2 D3 A5 0.02098 A6 0.00011 0.00131 D1 0.00234 -0.00011 0.00328 D2 -0.00229 0.00001 -0.00322 0.00335 D3 0.00203 -0.00014 0.00143 -0.00141 0.00293 ITU= 0 1 0 0 -1 1 0 Eigenvalues --- 0.00008 0.00018 0.00043 0.00112 0.00189 Eigenvalues --- 0.11766 0.15655 0.41326 0.51500 0.54574 Eigenvalues --- 0.556471000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.55D-05 Eigenvector: D1 D2 A4 A3 A6 1 0.69397 0.69287 0.13107 -0.12981 -0.04904 D3 A2 A5 R6 R4 1 -0.04369 -0.00174 -0.00127 0.00060 0.00026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.26948071D-08. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.14358 0.01302 -0.13453 -0.02421 0.00215 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00150409 RMS(Int)= 0.00001093 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00001068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001068 Iteration 1 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.92106 -0.00031 -0.00000 0.00000 -0.00000 9.92106 R2 1.81992 -0.00000 -0.00000 0.00000 -0.00000 1.81991 R3 1.82132 -0.00014 0.00017 -0.00013 0.00007 1.82140 R4 1.82005 -0.00000 0.00001 -0.00001 0.00001 1.82006 R5 1.82005 -0.00000 0.00002 -0.00001 0.00001 1.82006 R6 8.19876 -0.00014 0.00032 0.00004 0.00040 8.19916 A1 1.83159 -0.00001 -0.00002 -0.00003 -0.00005 1.83154 A2 1.83686 -0.00004 -0.00022 -0.00004 -0.00026 1.83660 A3 2.17535 0.00002 -0.00077 0.00053 -0.00024 2.17510 A4 2.17424 0.00002 0.00181 -0.00052 0.00129 2.17553 A5 2.77592 -0.00007 -0.00103 0.00015 -0.00087 2.77506 A6 3.14170 -0.00000 -0.00063 -0.00003 -0.00066 3.14105 D1 1.78625 0.00000 0.00277 0.00022 0.00300 1.78925 D2 -1.79291 -0.00000 0.00516 0.00011 0.00527 -1.78764 D3 2.69822 -0.00000 0.00141 0.00013 0.00154 2.69976 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002748 0.001800 NO RMS Displacement 0.001503 0.001200 NO Predicted change in Energy=-1.036815D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.190355 -0.324222 -1.380667 2 8 0 0.198958 0.325403 3.814419 3 1 0 0.974757 0.121019 4.347326 4 1 0 -0.312061 0.949664 4.340521 5 1 0 -0.704249 -1.119290 -1.203862 6 1 0 0.030908 0.027163 -0.510862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.250000 0.000000 3 H 5.862221 0.963134 0.000000 4 H 5.862559 0.963134 1.530555 0.000000 5 H 0.963057 5.299628 5.930692 5.930815 0.000000 6 H 0.963841 4.338807 4.949915 4.950208 1.528089 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.5531901 2.0095208 2.0083251 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3329846216 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= 78 RedAO= T EigKep= 2.95D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000749 -0.000589 -0.000329 Rot= 1.000000 0.000084 0.000043 0.000103 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920413687 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0032 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 0.000043420 0.000071874 0.000476842 2 8 -0.000034223 -0.000057443 -0.000451014 3 1 -0.000002978 0.000003435 0.000004488 4 1 0.000004119 -0.000000996 0.000004517 5 1 -0.000000280 -0.000000521 0.000001386 6 1 -0.000010058 -0.000016349 -0.000036219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476842 RMS 0.000157070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319088 RMS 0.000099750 Search for a local minimum. Step number 8 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.06D-08 DEPred=-1.04D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.50D-03 DXMaxT set to 1.61D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.09171 R2 -0.01662 0.55496 R3 0.15578 -0.00829 0.38149 R4 0.00341 -0.00159 0.00928 0.52769 R5 0.00320 -0.00388 0.00988 -0.02000 0.52385 R6 -0.06432 0.00318 -0.15137 -0.00408 -0.00436 A1 0.01426 0.02327 0.02687 0.00313 0.00413 A2 0.00729 -0.00132 0.02058 0.02327 0.02383 A3 -0.00467 -0.00133 -0.01004 -0.00680 -0.00599 A4 -0.00597 -0.00078 -0.01336 -0.00707 -0.00634 A5 -0.03540 0.00178 -0.08488 -0.00172 -0.00176 A6 0.00007 -0.00005 -0.00029 -0.00027 -0.00032 D1 -0.00445 0.00111 -0.01079 -0.00145 -0.00169 D2 0.00476 -0.00112 0.01145 0.00147 0.00173 D3 -0.00503 0.00205 -0.01323 0.00134 0.00072 R6 A1 A2 A3 A4 R6 0.07014 A1 -0.00973 0.16024 A2 -0.00553 -0.00284 0.07944 A3 0.00546 -0.00168 -0.03448 0.02341 A4 0.00685 -0.00117 -0.03484 0.02104 0.02103 A5 0.03861 -0.00624 -0.00185 0.00286 0.00359 A6 0.00010 -0.00002 -0.00046 -0.00035 0.00061 D1 0.00442 0.00069 -0.01145 0.00517 0.00547 D2 -0.00464 -0.00080 0.01168 -0.00518 -0.00575 D3 0.00461 0.00127 0.00063 -0.00299 -0.00188 A5 A6 D1 D2 D3 A5 0.02259 A6 0.00015 0.00130 D1 0.00194 -0.00010 0.00309 D2 -0.00207 -0.00001 -0.00304 0.00318 D3 0.00254 -0.00011 0.00134 -0.00135 0.00306 ITU= 0 0 1 0 0 -1 1 0 Eigenvalues --- 0.00007 0.00017 0.00043 0.00109 0.00187 Eigenvalues --- 0.11122 0.15640 0.43394 0.51218 0.54571 Eigenvalues --- 0.557391000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.42D-05 Eigenvector: D2 D1 A4 A3 A6 1 0.70778 0.67955 0.13788 -0.12600 -0.04490 D3 A5 A2 R3 A1 1 -0.01877 0.00156 -0.00114 -0.00075 0.00062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-2.53101332D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.89549 -0.80315 -0.20326 0.11091 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00128978 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.92106 -0.00032 0.00000 0.00000 0.00000 9.92106 R2 1.81991 0.00000 0.00000 0.00000 0.00000 1.81992 R3 1.82140 -0.00016 -0.00004 -0.00003 -0.00006 1.82133 R4 1.82006 -0.00000 0.00000 0.00000 0.00000 1.82006 R5 1.82006 -0.00000 0.00000 0.00000 0.00000 1.82006 R6 8.19916 -0.00013 0.00094 0.00003 0.00097 8.20012 A1 1.83154 -0.00000 -0.00001 0.00000 -0.00001 1.83153 A2 1.83660 -0.00001 -0.00004 -0.00002 -0.00007 1.83653 A3 2.17510 0.00000 0.00132 -0.00007 0.00124 2.17635 A4 2.17553 0.00000 0.00045 0.00009 0.00054 2.17606 A5 2.77506 -0.00007 -0.00166 -0.00001 -0.00167 2.77339 A6 3.14105 0.00000 0.00045 0.00017 0.00062 3.14167 D1 1.78925 -0.00000 -0.00226 -0.00000 -0.00227 1.78699 D2 -1.78764 0.00000 0.00273 0.00000 0.00274 -1.78491 D3 2.69976 -0.00000 0.00402 -0.00002 0.00400 2.70376 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002434 0.001800 NO RMS Displacement 0.001290 0.001200 NO Predicted change in Energy=-1.086531D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.190769 -0.324532 -1.380982 2 8 0 0.199694 0.326192 3.813881 3 1 0 0.974413 0.120650 4.347915 4 1 0 -0.312567 0.948967 4.340540 5 1 0 -0.704487 -1.119355 -1.202574 6 1 0 0.031675 0.027816 -0.511906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.250000 0.000000 3 H 5.863113 0.963135 0.000000 4 H 5.862802 0.963135 1.530517 0.000000 5 H 0.963058 5.298298 5.929944 5.929390 0.000000 6 H 0.963806 4.339319 4.951286 4.951086 1.528057 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.5990328 2.0095081 2.0083098 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3330687265 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= 78 RedAO= T EigKep= 2.96D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000183 -0.000025 -0.000563 Rot= 1.000000 0.000068 -0.000079 -0.000030 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920413691 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0032 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 0.000035234 0.000058156 0.000447500 2 8 -0.000033064 -0.000055037 -0.000441842 3 1 -0.000000282 0.000000029 0.000000045 4 1 0.000000150 -0.000000190 -0.000000015 5 1 -0.000000088 -0.000000117 0.000000090 6 1 -0.000001950 -0.000002841 -0.000005779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447500 RMS 0.000149865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308724 RMS 0.000096162 Search for a local minimum. Step number 9 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.71D-09 DEPred=-1.09D-09 R= 3.41D+00 Trust test= 3.41D+00 RLast= 5.88D-03 DXMaxT set to 1.61D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07804 R2 -0.01511 0.55490 R3 0.12260 -0.00460 0.30099 R4 0.00072 -0.00165 0.00270 0.52833 R5 0.00052 -0.00400 0.00336 -0.01924 0.52477 R6 -0.05055 0.00166 -0.11801 -0.00114 -0.00143 A1 0.01179 0.02355 0.02089 0.00250 0.00343 A2 -0.00194 -0.00024 -0.00276 0.02240 0.02269 A3 0.00016 -0.00191 0.00217 -0.00650 -0.00560 A4 -0.00096 -0.00141 -0.00071 -0.00673 -0.00590 A5 -0.02749 0.00093 -0.06576 -0.00014 -0.00023 A6 0.00026 -0.00009 0.00022 -0.00024 -0.00027 D1 -0.00304 0.00089 -0.00725 -0.00123 -0.00142 D2 0.00332 -0.00093 0.00786 0.00122 0.00143 D3 -0.00382 0.00191 -0.01026 0.00163 0.00103 R6 A1 A2 A3 A4 R6 0.05623 A1 -0.00715 0.15983 A2 0.00422 -0.00371 0.08078 A3 0.00034 -0.00133 -0.03445 0.02295 A4 0.00159 -0.00079 -0.03481 0.02057 0.02054 A5 0.03065 -0.00475 0.00424 -0.00033 0.00030 A6 -0.00008 -0.00004 -0.00070 -0.00027 0.00068 D1 0.00294 0.00081 -0.01174 0.00522 0.00551 D2 -0.00313 -0.00098 0.01174 -0.00514 -0.00571 D3 0.00339 0.00152 0.00106 -0.00323 -0.00213 A5 A6 D1 D2 D3 A5 0.01809 A6 0.00002 0.00131 D1 0.00100 -0.00007 0.00315 D2 -0.00114 -0.00004 -0.00306 0.00316 D3 0.00183 -0.00011 0.00128 -0.00127 0.00298 ITU= 0 0 0 1 0 0 -1 1 0 Eigenvalues --- 0.00007 0.00014 0.00043 0.00108 0.00186 Eigenvalues --- 0.11473 0.15599 0.34290 0.50990 0.54569 Eigenvalues --- 0.556851000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.20D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.71478 0.66294 -0.14659 0.13076 -0.08101 A6 A5 R6 A1 R3 1 -0.05225 0.03683 -0.01920 0.00095 -0.00084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.21336251D-10. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.54182 0.63502 -0.05525 -0.12159 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030984 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000230 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.92106 -0.00031 -0.00000 0.00000 -0.00000 9.92106 R2 1.81992 0.00000 -0.00000 0.00000 -0.00000 1.81991 R3 1.82133 -0.00014 0.00009 -0.00010 -0.00000 1.82133 R4 1.82006 -0.00000 -0.00000 0.00000 0.00000 1.82006 R5 1.82006 -0.00000 -0.00000 0.00000 0.00000 1.82006 R6 8.20012 -0.00014 -0.00030 0.00002 -0.00028 8.19984 A1 1.83153 -0.00000 0.00001 -0.00001 0.00000 1.83153 A2 1.83653 -0.00000 -0.00001 0.00000 -0.00001 1.83652 A3 2.17635 0.00000 -0.00026 0.00007 -0.00019 2.17615 A4 2.17606 -0.00000 0.00025 -0.00007 0.00017 2.17623 A5 2.77339 -0.00007 0.00039 0.00013 0.00053 2.77391 A6 3.14167 -0.00000 -0.00029 0.00004 -0.00025 3.14142 D1 1.78699 -0.00000 0.00041 0.00004 0.00045 1.78744 D2 -1.78491 0.00000 0.00022 0.00002 0.00024 -1.78467 D3 2.70376 -0.00000 -0.00017 0.00004 -0.00013 2.70363 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000742 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-2.633506D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.25 -DE/DX = -0.0003 ! ! R2 R(1,5) 0.9631 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.3393 -DE/DX = -0.0001 ! ! A1 A(5,1,6) 104.9387 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2254 -DE/DX = 0.0 ! ! A3 A(3,2,6) 124.6956 -DE/DX = 0.0 ! ! A4 A(4,2,6) 124.6791 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 158.9033 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0042 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 102.3868 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -102.2678 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 154.9142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01351267 RMS(Int)= 0.00818959 Iteration 2 RMS(Cart)= 0.00006556 RMS(Int)= 0.00818953 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00818953 Iteration 1 RMS(Cart)= 0.00421585 RMS(Int)= 0.00256582 Iteration 2 RMS(Cart)= 0.00131929 RMS(Int)= 0.00282854 Iteration 3 RMS(Cart)= 0.00041336 RMS(Int)= 0.00300462 Iteration 4 RMS(Cart)= 0.00012956 RMS(Int)= 0.00306709 Iteration 5 RMS(Cart)= 0.00004062 RMS(Int)= 0.00308732 Iteration 6 RMS(Cart)= 0.00001273 RMS(Int)= 0.00309372 Iteration 7 RMS(Cart)= 0.00000399 RMS(Int)= 0.00309574 Iteration 8 RMS(Cart)= 0.00000125 RMS(Int)= 0.00309637 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00309657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.191601 -0.326254 -1.396494 2 8 0 0.201543 0.329402 3.827867 3 1 0 0.976886 0.124425 4.361212 4 1 0 -0.310275 0.952733 4.354301 5 1 0 -0.706627 -1.122690 -1.229388 6 1 0 0.028033 0.022122 -0.510623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.280000 0.000000 3 H 5.892339 0.963136 0.000000 4 H 5.892498 0.963136 1.530662 0.000000 5 H 0.963061 5.339398 5.970286 5.970096 0.000000 6 H 0.976920 4.352818 4.964430 4.964672 1.538487 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.9812958 1.9870025 1.9857985 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2168739528 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= 78 RedAO= T EigKep= 3.00D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000556 0.000595 -0.001009 Rot= 1.000000 0.000078 -0.000023 0.000025 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920229287 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 0.003098170 0.004903524 0.011344482 2 8 -0.000038279 -0.000063448 -0.000460413 3 1 -0.000014138 0.000015207 0.000011424 4 1 0.000019593 -0.000006424 0.000011377 5 1 -0.000030456 -0.000043475 0.000404815 6 1 -0.003034890 -0.004805384 -0.011311685 ------------------------------------------------------------------- Cartesian Forces: Max 0.011344482 RMS 0.004235972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009129509 RMS 0.002803028 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 0.07804 R2 -0.01511 0.55490 R3 0.12260 -0.00460 0.30099 R4 0.00072 -0.00165 0.00270 0.52833 R5 0.00052 -0.00400 0.00336 -0.01924 0.52477 R6 -0.05055 0.00166 -0.11801 -0.00114 -0.00143 A1 0.01179 0.02355 0.02089 0.00250 0.00343 A2 -0.00194 -0.00024 -0.00276 0.02240 0.02269 A3 0.00016 -0.00191 0.00217 -0.00650 -0.00560 A4 -0.00096 -0.00141 -0.00071 -0.00673 -0.00590 A5 -0.02749 0.00093 -0.06576 -0.00014 -0.00023 A6 0.00026 -0.00009 0.00022 -0.00024 -0.00027 D1 -0.00304 0.00089 -0.00725 -0.00123 -0.00142 D2 0.00332 -0.00093 0.00786 0.00122 0.00143 D3 -0.00382 0.00191 -0.01026 0.00163 0.00103 R6 A1 A2 A3 A4 R6 0.05623 A1 -0.00715 0.15983 A2 0.00422 -0.00371 0.08078 A3 0.00034 -0.00133 -0.03445 0.02295 A4 0.00159 -0.00079 -0.03481 0.02057 0.02054 A5 0.03065 -0.00475 0.00424 -0.00033 0.00030 A6 -0.00008 -0.00004 -0.00070 -0.00027 0.00068 D1 0.00294 0.00081 -0.01174 0.00522 0.00551 D2 -0.00313 -0.00098 0.01174 -0.00514 -0.00571 D3 0.00339 0.00152 0.00106 -0.00323 -0.00213 A5 A6 D1 D2 D3 A5 0.01809 A6 0.00002 0.00131 D1 0.00100 -0.00007 0.00315 D2 -0.00114 -0.00004 -0.00306 0.00316 D3 0.00183 -0.00011 0.00128 -0.00127 0.00298 ITU= 0 Eigenvalues --- 0.00007 0.00014 0.00043 0.00108 0.00186 Eigenvalues --- 0.11474 0.15599 0.34206 0.50990 0.54569 Eigenvalues --- 0.556851000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.89176885D-04 EMin= 7.21023368D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05057468 RMS(Int)= 0.00227050 Iteration 2 RMS(Cart)= 0.00192787 RMS(Int)= 0.00081076 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00081076 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081076 Iteration 1 RMS(Cart)= 0.00043171 RMS(Int)= 0.00024595 Iteration 2 RMS(Cart)= 0.00013126 RMS(Int)= 0.00027073 Iteration 3 RMS(Cart)= 0.00003992 RMS(Int)= 0.00028682 Iteration 4 RMS(Cart)= 0.00001214 RMS(Int)= 0.00029234 Iteration 5 RMS(Cart)= 0.00000369 RMS(Int)= 0.00029407 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00029460 Iteration 7 RMS(Cart)= 0.00000034 RMS(Int)= 0.00029476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.97775 -0.00411 0.00000 0.00000 0.00000 9.97775 R2 1.81992 0.00012 0.00000 0.00006 0.00006 1.81998 R3 1.84611 -0.00913 0.00000 -0.02281 -0.02048 1.82563 R4 1.82006 -0.00001 0.00000 0.00028 0.00028 1.82035 R5 1.82006 -0.00001 0.00000 0.00033 0.00033 1.82039 R6 8.22563 0.00366 0.00000 0.07059 0.07306 8.29870 A1 1.83154 -0.00071 0.00000 -0.00093 -0.00093 1.83060 A2 1.83678 0.00006 0.00000 -0.00156 -0.00150 1.83527 A3 2.17609 -0.00001 0.00000 0.00150 0.00147 2.17755 A4 2.17644 0.00008 0.00000 0.00405 0.00410 2.18054 A5 2.78747 0.00188 0.00000 -0.09207 -0.09049 2.69698 A6 3.14142 0.00000 0.00000 0.00735 0.00733 3.14876 D1 1.78816 0.00025 0.00000 0.00465 0.00486 1.79302 D2 -1.78540 -0.00025 0.00000 0.03648 0.03628 -1.74912 D3 2.70447 0.00028 0.00000 0.00884 0.00908 2.71355 Item Value Threshold Converged? Maximum Force 0.007329 0.000450 NO RMS Force 0.002581 0.000300 NO Maximum Displacement 0.131793 0.001800 NO RMS Displacement 0.049869 0.001200 NO Predicted change in Energy=-1.458555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.200943 -0.342296 -1.402093 2 8 0 0.201816 0.327648 3.819723 3 1 0 0.973517 0.121927 4.358311 4 1 0 -0.321194 0.937217 4.351559 5 1 0 -0.715900 -1.119202 -1.159646 6 1 0 0.060662 0.054443 -0.560978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.280000 0.000000 3 H 5.897212 0.963286 0.000000 4 H 5.895432 0.963309 1.530039 0.000000 5 H 0.963091 5.265899 5.902743 5.895594 0.000000 6 H 0.966081 4.391481 5.003725 5.005809 1.529344 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.8321226 1.9885295 1.9875004 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2680517053 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= 78 RedAO= T EigKep= 2.97D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.009249 -0.016685 -0.009074 Rot= 0.999999 0.000984 -0.000651 0.000021 Ang= 0.14 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920381848 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0032 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 0.000699929 0.001055462 0.002393386 2 8 0.000026889 0.000073798 -0.000154895 3 1 -0.000061456 -0.000037898 -0.000128488 4 1 0.000006765 -0.000085484 -0.000143187 5 1 -0.000013116 -0.000019497 0.000027542 6 1 -0.000659012 -0.000986381 -0.001994358 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393386 RMS 0.000843207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001830897 RMS 0.000561266 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= -1.53D-04 DEPred=-1.46D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.7001D-01 3.7283D-01 Trust test= 1.05D+00 RLast= 1.24D-01 DXMaxT set to 2.70D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06987 R2 -0.01472 0.55488 R3 0.10037 -0.00360 0.24168 R4 -0.00071 -0.00160 -0.00062 0.52838 R5 -0.00122 -0.00394 -0.00067 -0.01918 0.52484 R6 -0.04167 0.00125 -0.09413 0.00028 0.00031 A1 0.01130 0.02359 0.01915 0.00219 0.00306 A2 -0.00019 -0.00030 0.00133 0.02237 0.02265 A3 -0.00068 -0.00189 0.00021 -0.00648 -0.00557 A4 -0.00156 -0.00139 -0.00201 -0.00668 -0.00584 A5 -0.02098 0.00066 -0.04896 0.00054 0.00060 A6 0.00009 -0.00009 -0.00020 -0.00023 -0.00026 D1 -0.00269 0.00087 -0.00624 -0.00114 -0.00130 D2 0.00278 -0.00090 0.00638 0.00112 0.00132 D3 -0.00295 0.00188 -0.00803 0.00172 0.00114 R6 A1 A2 A3 A4 R6 0.04665 A1 -0.00653 0.15996 A2 0.00247 -0.00335 0.08079 A3 0.00118 -0.00151 -0.03446 0.02296 A4 0.00216 -0.00094 -0.03486 0.02060 0.02058 A5 0.02379 -0.00403 0.00337 0.00008 0.00054 A6 0.00010 -0.00008 -0.00070 -0.00027 0.00069 D1 0.00255 0.00080 -0.01185 0.00528 0.00556 D2 -0.00254 -0.00101 0.01186 -0.00520 -0.00575 D3 0.00248 0.00161 0.00094 -0.00318 -0.00210 A5 A6 D1 D2 D3 A5 0.01361 A6 0.00010 0.00131 D1 0.00067 -0.00006 0.00314 D2 -0.00071 -0.00005 -0.00304 0.00313 D3 0.00123 -0.00010 0.00123 -0.00121 0.00290 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00015 0.00043 0.00123 0.00186 Eigenvalues --- 0.11485 0.15540 0.27880 0.50991 0.54569 Eigenvalues --- 0.556791000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01985527D-05 EMin= 7.17726924D-05 Quartic linear search produced a step of 0.21486. Iteration 1 RMS(Cart)= 0.06024879 RMS(Int)= 0.01054120 Iteration 2 RMS(Cart)= 0.00915662 RMS(Int)= 0.00079125 Iteration 3 RMS(Cart)= 0.00007641 RMS(Int)= 0.00078579 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00078579 Iteration 1 RMS(Cart)= 0.00010954 RMS(Int)= 0.00006190 Iteration 2 RMS(Cart)= 0.00003320 RMS(Int)= 0.00006813 Iteration 3 RMS(Cart)= 0.00001006 RMS(Int)= 0.00007216 Iteration 4 RMS(Cart)= 0.00000305 RMS(Int)= 0.00007353 Iteration 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.00007396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.97775 -0.00095 0.00000 0.00000 -0.00000 9.97775 R2 1.81998 0.00003 0.00001 -0.00004 -0.00003 1.81995 R3 1.82563 -0.00183 -0.00440 -0.00074 -0.00452 1.82111 R4 1.82035 -0.00011 0.00006 -0.00034 -0.00028 1.82007 R5 1.82039 -0.00014 0.00007 -0.00041 -0.00034 1.82005 R6 8.29870 0.00052 0.01570 -0.00527 0.01104 8.30974 A1 1.83060 -0.00004 -0.00020 0.00101 0.00081 1.83141 A2 1.83527 0.00013 -0.00032 0.00118 -0.00032 1.83496 A3 2.17755 -0.00006 0.00032 -0.01851 -0.01972 2.15784 A4 2.18054 -0.00004 0.00088 0.05202 0.05177 2.23231 A5 2.69698 0.00038 -0.01944 0.00895 -0.01029 2.68669 A6 3.14876 -0.00001 0.00158 -0.01697 -0.01544 3.13332 D1 1.79302 0.00003 0.00104 0.14348 0.14539 1.93841 D2 -1.74912 -0.00004 0.00779 0.23841 0.24531 -1.50381 D3 2.71355 0.00007 0.00195 0.06997 0.07340 2.78695 Item Value Threshold Converged? Maximum Force 0.001443 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.121573 0.001800 NO RMS Displacement 0.068743 0.001200 NO Predicted change in Energy=-4.674355D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.176817 -0.366020 -1.404570 2 8 0 0.210905 0.348966 3.812408 3 1 0 0.993700 0.166249 4.342959 4 1 0 -0.359552 0.878289 4.379868 5 1 0 -0.780234 -1.072843 -1.151978 6 1 0 0.109957 0.025096 -0.571811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.279999 0.000000 3 H 5.889610 0.963140 0.000000 4 H 5.919580 0.963128 1.529593 0.000000 5 H 0.963075 5.258233 5.905634 5.880919 0.000000 6 H 0.963690 4.397324 4.995587 5.046533 1.527908 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.3168425 1.9892822 1.9854291 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2783019932 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= 78 RedAO= T EigKep= 2.99D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.029918 -0.017888 -0.006488 Rot= 0.999987 0.003270 0.001593 0.003454 Ang= 0.57 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920382823 A.U. after 10 cycles NFock= 10 Conv=0.99D-09 -V/T= 2.0032 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 0.000024062 0.000063068 0.000339890 2 8 -0.000006473 -0.000021984 -0.000267319 3 1 0.000087307 -0.000081591 -0.000077966 4 1 -0.000109767 0.000047398 -0.000076236 5 1 0.000018127 -0.000001617 0.000017326 6 1 -0.000013255 -0.000005274 0.000064304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339890 RMS 0.000114868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274573 RMS 0.000102097 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.74D-07 DEPred=-4.67D-07 R= 2.08D+00 Trust test= 2.08D+00 RLast= 3.00D-01 DXMaxT set to 2.70D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07148 R2 -0.01472 0.55488 R3 0.10860 -0.00381 0.27251 R4 0.00090 -0.00167 0.00403 0.52886 R5 0.00039 -0.00401 0.00410 -0.01866 0.52540 R6 -0.04216 0.00120 -0.09963 -0.00116 -0.00111 A1 0.01080 0.02362 0.01815 0.00218 0.00302 A2 0.00428 -0.00051 0.01229 0.02304 0.02345 A3 -0.00521 -0.00167 -0.01083 -0.00714 -0.00636 A4 -0.00592 -0.00118 -0.01280 -0.00736 -0.00665 A5 -0.02421 0.00077 -0.05940 -0.00076 -0.00076 A6 0.00012 -0.00009 -0.00008 -0.00022 -0.00025 D1 -0.00366 0.00091 -0.00896 -0.00139 -0.00158 D2 0.00376 -0.00094 0.00899 0.00133 0.00155 D3 -0.00217 0.00183 -0.00657 0.00168 0.00113 R6 A1 A2 A3 A4 R6 0.04602 A1 -0.00596 0.15991 A2 -0.00203 -0.00308 0.08068 A3 0.00576 -0.00180 -0.03429 0.02272 A4 0.00653 -0.00120 -0.03485 0.02052 0.02066 A5 0.02639 -0.00387 0.00082 0.00263 0.00307 A6 0.00007 -0.00008 -0.00067 -0.00030 0.00066 D1 0.00344 0.00079 -0.01219 0.00560 0.00590 D2 -0.00348 -0.00098 0.01205 -0.00538 -0.00596 D3 0.00156 0.00173 0.00042 -0.00264 -0.00161 A5 A6 D1 D2 D3 A5 0.01681 A6 0.00007 0.00131 D1 0.00141 -0.00007 0.00328 D2 -0.00137 -0.00004 -0.00315 0.00321 D3 0.00104 -0.00010 0.00127 -0.00128 0.00270 ITU= 0 1 0 Eigenvalues --- 0.00007 0.00013 0.00044 0.00135 0.00187 Eigenvalues --- 0.11178 0.15655 0.31010 0.51149 0.54569 Eigenvalues --- 0.556841000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.17D-05 Eigenvector: D2 D1 A4 A3 D3 1 0.75942 0.61594 0.13858 -0.09695 0.08871 A5 R6 A6 A2 R3 1 -0.06691 0.04353 -0.03240 -0.00182 0.00153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.03849864D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.36025 1.36025 Iteration 1 RMS(Cart)= 0.07529098 RMS(Int)= 0.03388945 Iteration 2 RMS(Cart)= 0.02814003 RMS(Int)= 0.00149864 Iteration 3 RMS(Cart)= 0.00069906 RMS(Int)= 0.00123557 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00123557 Iteration 1 RMS(Cart)= 0.00033631 RMS(Int)= 0.00020287 Iteration 2 RMS(Cart)= 0.00010497 RMS(Int)= 0.00022359 Iteration 3 RMS(Cart)= 0.00003277 RMS(Int)= 0.00023742 Iteration 4 RMS(Cart)= 0.00001023 RMS(Int)= 0.00024231 Iteration 5 RMS(Cart)= 0.00000319 RMS(Int)= 0.00024388 Iteration 6 RMS(Cart)= 0.00000100 RMS(Int)= 0.00024438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.97775 -0.00027 0.00000 0.00000 -0.00000 9.97775 R2 1.81995 -0.00001 0.00004 -0.00005 -0.00001 1.81994 R3 1.82111 -0.00009 0.00615 -0.00768 0.00040 1.82151 R4 1.82007 0.00004 0.00037 -0.00037 0.00000 1.82007 R5 1.82005 0.00005 0.00047 -0.00043 0.00003 1.82008 R6 8.30974 -0.00015 -0.01502 -0.03753 -0.05051 8.25923 A1 1.83141 -0.00003 -0.00110 0.00087 -0.00023 1.83118 A2 1.83496 0.00016 0.00043 0.00385 0.00203 1.83699 A3 2.15784 -0.00008 0.02682 -0.02039 0.00398 2.16182 A4 2.23231 -0.00008 -0.07042 0.00422 -0.06832 2.16398 A5 2.68669 -0.00006 0.01400 0.06705 0.08221 2.76890 A6 3.13332 -0.00001 0.02100 -0.01738 0.00362 3.13694 D1 1.93841 -0.00003 -0.19777 0.04781 -0.15015 1.78826 D2 -1.50381 -0.00000 -0.33368 -0.01179 -0.34528 -1.84909 D3 2.78695 -0.00000 -0.09985 -0.04058 -0.13951 2.64744 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.168658 0.001800 NO RMS Displacement 0.101345 0.001200 NO Predicted change in Energy=-6.865470D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.195126 -0.324243 -1.393266 2 8 0 0.190019 0.315986 3.833604 3 1 0 0.976300 0.119541 4.353999 4 1 0 -0.300666 0.963745 4.350598 5 1 0 -0.693275 -1.128632 -1.213506 6 1 0 0.020707 0.033341 -0.524554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.279999 0.000000 3 H 5.882196 0.963140 0.000000 4 H 5.887446 0.963144 1.530795 0.000000 5 H 0.963072 5.323574 5.944958 5.957469 0.000000 6 H 0.963904 4.370594 4.972008 4.973533 1.527943 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.6780914 1.9878928 1.9867479 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2780903865 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= 78 RedAO= T EigKep= 2.95D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.029080 0.031958 0.021803 Rot= 0.999976 -0.005310 -0.000590 -0.004384 Ang= -0.79 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920387888 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0032 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 0.000053879 0.000086533 0.000574567 2 8 -0.000029328 -0.000049991 -0.000485806 3 1 -0.000033704 0.000025362 0.000029513 4 1 0.000034268 -0.000024601 0.000024985 5 1 -0.000007338 -0.000006870 -0.000027536 6 1 -0.000017776 -0.000030432 -0.000115723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574567 RMS 0.000182640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332738 RMS 0.000109041 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.07D-06 DEPred=-6.87D-06 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 4.5409D-01 1.2558D+00 Trust test= 7.38D-01 RLast= 4.19D-01 DXMaxT set to 4.54D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08277 R2 -0.01464 0.55484 R3 0.13354 -0.00339 0.32659 R4 -0.00065 -0.00150 -0.00017 0.52842 R5 -0.00142 -0.00379 -0.00091 -0.01926 0.52458 R6 -0.05528 0.00120 -0.12934 0.00021 0.00048 A1 0.01642 0.02343 0.03198 0.00238 0.00335 A2 -0.00061 -0.00077 0.00206 0.02476 0.02567 A3 -0.00125 -0.00158 -0.00197 -0.00806 -0.00755 A4 -0.00243 -0.00110 -0.00501 -0.00821 -0.00775 A5 -0.02976 0.00062 -0.07135 0.00032 0.00055 A6 0.00031 -0.00008 0.00036 -0.00027 -0.00031 D1 -0.00426 0.00097 -0.01062 -0.00162 -0.00188 D2 0.00473 -0.00099 0.01146 0.00147 0.00175 D3 -0.00356 0.00181 -0.00971 0.00192 0.00143 R6 A1 A2 A3 A4 R6 0.06086 A1 -0.01186 0.16142 A2 0.00347 -0.00645 0.07893 A3 0.00160 0.00025 -0.03330 0.02199 A4 0.00290 0.00062 -0.03383 0.01977 0.01989 A5 0.03314 -0.00726 0.00278 0.00081 0.00149 A6 -0.00015 0.00005 -0.00063 -0.00032 0.00063 D1 0.00406 0.00081 -0.01133 0.00507 0.00541 D2 -0.00456 -0.00075 0.01105 -0.00472 -0.00537 D3 0.00306 0.00106 0.00041 -0.00264 -0.00158 A5 A6 D1 D2 D3 A5 0.01949 A6 -0.00003 0.00131 D1 0.00189 -0.00010 0.00320 D2 -0.00203 -0.00000 -0.00310 0.00321 D3 0.00172 -0.00010 0.00142 -0.00146 0.00277 ITU= 1 0 1 0 Eigenvalues --- 0.00007 0.00017 0.00042 0.00120 0.00185 Eigenvalues --- 0.10948 0.15585 0.37631 0.51062 0.54569 Eigenvalues --- 0.556701000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.37D-05 Eigenvector: D2 D1 A4 A3 A5 1 0.72376 0.65503 0.14447 -0.12556 -0.07800 A6 R6 D3 R3 A2 1 -0.04785 0.04506 -0.00767 -0.00206 0.00171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.17254715D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65378 0.08790 0.25832 Iteration 1 RMS(Cart)= 0.01507042 RMS(Int)= 0.00038687 Iteration 2 RMS(Cart)= 0.00028037 RMS(Int)= 0.00021025 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00021025 Iteration 1 RMS(Cart)= 0.00010280 RMS(Int)= 0.00006155 Iteration 2 RMS(Cart)= 0.00003200 RMS(Int)= 0.00006783 Iteration 3 RMS(Cart)= 0.00000996 RMS(Int)= 0.00007200 Iteration 4 RMS(Cart)= 0.00000310 RMS(Int)= 0.00007347 Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00007395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.97775 -0.00033 0.00000 0.00000 0.00000 9.97776 R2 1.81994 0.00000 0.00001 -0.00002 -0.00001 1.81993 R3 1.82151 -0.00022 0.00103 -0.00108 -0.00065 1.82086 R4 1.82007 -0.00002 0.00007 -0.00013 -0.00006 1.82001 R5 1.82008 -0.00002 0.00008 -0.00016 -0.00008 1.82000 R6 8.25923 -0.00010 0.01464 -0.00831 0.00571 8.26493 A1 1.83118 0.00005 -0.00013 0.00049 0.00036 1.83154 A2 1.83699 -0.00006 -0.00062 0.00108 0.00053 1.83752 A3 2.16182 0.00003 0.00372 0.00781 0.01166 2.17347 A4 2.16398 0.00003 0.01028 0.00166 0.01201 2.17600 A5 2.76890 -0.00005 -0.02581 0.01699 -0.00914 2.75976 A6 3.13694 0.00000 0.00273 -0.00027 0.00246 3.13941 D1 1.78826 0.00000 0.01443 -0.01953 -0.00522 1.78305 D2 -1.84909 0.00000 0.05618 0.00153 0.05782 -1.79127 D3 2.64744 0.00001 0.02934 0.02220 0.05136 2.69880 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.024034 0.001800 NO RMS Displacement 0.015089 0.001200 NO Predicted change in Energy=-5.980732D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.194549 -0.329045 -1.396350 2 8 0 0.199664 0.327234 3.827853 3 1 0 0.975953 0.121154 4.359342 4 1 0 -0.310665 0.951027 4.355121 5 1 0 -0.703748 -1.124125 -1.206454 6 1 0 0.031303 0.033492 -0.532635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.280001 0.000000 3 H 5.890734 0.963107 0.000000 4 H 5.893343 0.963102 1.531044 0.000000 5 H 0.963066 5.316658 5.945604 5.949108 0.000000 6 H 0.963559 4.373613 4.983121 4.984874 1.527878 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.8033911 1.9873841 1.9862578 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2782325513 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= 78 RedAO= T EigKep= 2.96D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.004096 -0.001025 -0.005856 Rot= 0.999999 0.001056 -0.000533 0.000244 Ang= 0.14 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920388528 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0032 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 -0.000022691 -0.000033469 0.000240074 2 8 -0.000056450 -0.000100117 -0.000556768 3 1 -0.000030594 0.000051147 0.000062524 4 1 0.000055497 -0.000003668 0.000064461 5 1 0.000002454 0.000004242 -0.000006396 6 1 0.000051784 0.000081866 0.000196105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556768 RMS 0.000157248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233291 RMS 0.000090797 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.40D-07 DEPred=-5.98D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.01D-02 DXMaxT set to 4.54D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08958 R2 -0.01587 0.55494 R3 0.14978 -0.00634 0.36498 R4 0.00016 -0.00156 0.00155 0.52829 R5 0.00049 -0.00393 0.00343 -0.01936 0.52456 R6 -0.06152 0.00241 -0.14421 -0.00057 -0.00139 A1 0.01312 0.02357 0.02469 0.00274 0.00368 A2 -0.01505 0.00022 -0.03369 0.02359 0.02386 A3 0.00713 -0.00212 0.01908 -0.00722 -0.00637 A4 0.00533 -0.00158 0.01442 -0.00749 -0.00673 A5 -0.03357 0.00132 -0.08018 0.00004 -0.00034 A6 0.00043 -0.00009 0.00066 -0.00026 -0.00030 D1 -0.00236 0.00090 -0.00597 -0.00156 -0.00181 D2 0.00294 -0.00092 0.00707 0.00141 0.00166 D3 -0.00555 0.00202 -0.01448 0.00181 0.00117 R6 A1 A2 A3 A4 R6 0.06653 A1 -0.00840 0.16029 A2 0.01764 -0.00399 0.08283 A3 -0.00659 -0.00149 -0.03408 0.02135 A4 -0.00471 -0.00088 -0.03445 0.01913 0.01925 A5 0.03662 -0.00577 0.01166 -0.00453 -0.00342 A6 -0.00026 0.00001 -0.00062 -0.00035 0.00061 D1 0.00215 0.00082 -0.01107 0.00473 0.00508 D2 -0.00274 -0.00078 0.01094 -0.00451 -0.00514 D3 0.00499 0.00148 0.00229 -0.00364 -0.00250 A5 A6 D1 D2 D3 A5 0.02143 A6 -0.00011 0.00131 D1 0.00076 -0.00011 0.00304 D2 -0.00096 0.00000 -0.00295 0.00308 D3 0.00284 -0.00011 0.00126 -0.00130 0.00313 ITU= 0 1 0 1 0 Eigenvalues --- 0.00008 0.00015 0.00042 0.00098 0.00186 Eigenvalues --- 0.10766 0.15632 0.42362 0.51000 0.54570 Eigenvalues --- 0.557041000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.56D-05 Eigenvector: D2 D1 A4 A3 A5 1 0.70290 0.67604 0.13542 -0.13294 -0.08366 R6 A6 D3 R3 A1 1 0.04867 -0.04526 -0.03826 -0.00154 -0.00043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.67900033D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49277 -0.39874 -0.06109 -0.03295 Iteration 1 RMS(Cart)= 0.00351416 RMS(Int)= 0.00015992 Iteration 2 RMS(Cart)= 0.00001830 RMS(Int)= 0.00015855 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015855 Iteration 1 RMS(Cart)= 0.00002657 RMS(Int)= 0.00001594 Iteration 2 RMS(Cart)= 0.00000828 RMS(Int)= 0.00001756 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00001865 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.97776 -0.00023 0.00000 0.00000 -0.00000 9.97775 R2 1.81993 -0.00001 -0.00001 -0.00000 -0.00001 1.81992 R3 1.82086 0.00003 -0.00043 0.00054 0.00026 1.82112 R4 1.82001 -0.00000 -0.00004 0.00008 0.00004 1.82004 R5 1.82000 0.00000 -0.00005 0.00009 0.00004 1.82004 R6 8.26493 -0.00020 -0.00157 -0.00045 -0.00186 8.26307 A1 1.83154 0.00001 0.00018 -0.00015 0.00003 1.83158 A2 1.83752 -0.00011 0.00044 -0.00107 -0.00096 1.83656 A3 2.17347 0.00005 0.00547 0.00161 0.00674 2.18021 A4 2.17600 0.00005 0.00120 -0.00077 0.00012 2.17612 A5 2.75976 -0.00011 0.00289 -0.00011 0.00287 2.76263 A6 3.13941 0.00000 0.00105 0.00129 0.00234 3.14175 D1 1.78305 0.00001 -0.01190 0.00066 -0.01125 1.77179 D2 -1.79127 -0.00001 0.00411 -0.00009 0.00404 -1.78722 D3 2.69880 -0.00001 0.01461 -0.00006 0.01467 2.71347 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.007836 0.001800 NO RMS Displacement 0.003525 0.001200 NO Predicted change in Energy=-1.327283D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.195852 -0.328114 -1.396906 2 8 0 0.202909 0.329977 3.826723 3 1 0 0.974487 0.119833 4.363488 4 1 0 -0.311044 0.950382 4.354509 5 1 0 -0.702808 -1.124992 -1.208572 6 1 0 0.030267 0.032651 -0.532367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.279999 0.000000 3 H 5.895125 0.963125 0.000000 4 H 5.892928 0.963124 1.530517 0.000000 5 H 0.963062 5.318971 5.950694 5.950506 0.000000 6 H 0.963696 4.372627 4.986838 4.984003 1.528001 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.3681071 1.9871375 1.9859754 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2767636002 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= 78 RedAO= T EigKep= 2.96D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000356 0.001989 -0.001113 Rot= 1.000000 0.000088 -0.000328 -0.000240 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920388692 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0032 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 0.000012565 0.000021662 0.000354875 2 8 -0.000035557 -0.000060380 -0.000443563 3 1 0.000005196 0.000001055 0.000006214 4 1 -0.000002519 0.000005544 0.000007638 5 1 0.000000981 0.000002281 -0.000000713 6 1 0.000019334 0.000029838 0.000075550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443563 RMS 0.000136496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273761 RMS 0.000086814 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.64D-07 DEPred=-1.33D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.05D-02 DXMaxT set to 4.54D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08185 R2 -0.01511 0.55490 R3 0.13259 -0.00463 0.32658 R4 0.00057 -0.00156 0.00244 0.52866 R5 0.00026 -0.00391 0.00288 -0.01900 0.52490 R6 -0.05358 0.00163 -0.12653 -0.00100 -0.00116 A1 0.01250 0.02373 0.02361 0.00255 0.00330 A2 -0.00044 -0.00027 -0.00115 0.02528 0.02580 A3 -0.00068 -0.00185 0.00164 -0.00831 -0.00759 A4 -0.00195 -0.00135 -0.00183 -0.00845 -0.00780 A5 -0.02979 0.00096 -0.07165 -0.00026 -0.00034 A6 0.00027 -0.00008 0.00030 -0.00023 -0.00028 D1 -0.00391 0.00092 -0.00942 -0.00176 -0.00201 D2 0.00435 -0.00094 0.01020 0.00163 0.00188 D3 -0.00451 0.00196 -0.01206 0.00185 0.00123 R6 A1 A2 A3 A4 R6 0.05834 A1 -0.00763 0.16075 A2 0.00227 -0.00102 0.08061 A3 0.00158 -0.00294 -0.03424 0.02181 A4 0.00291 -0.00236 -0.03432 0.01950 0.01952 A5 0.03274 -0.00538 0.00433 -0.00065 0.00019 A6 -0.00009 -0.00006 -0.00030 -0.00051 0.00046 D1 0.00379 0.00036 -0.01130 0.00508 0.00537 D2 -0.00424 -0.00043 0.01152 -0.00497 -0.00554 D3 0.00397 0.00167 0.00191 -0.00330 -0.00223 A5 A6 D1 D2 D3 A5 0.01955 A6 -0.00003 0.00131 D1 0.00153 -0.00014 0.00311 D2 -0.00166 0.00003 -0.00307 0.00324 D3 0.00236 -0.00011 0.00121 -0.00129 0.00299 ITU= 0 0 1 0 1 0 Eigenvalues --- 0.00007 0.00019 0.00042 0.00083 0.00186 Eigenvalues --- 0.11261 0.15653 0.37101 0.51140 0.54570 Eigenvalues --- 0.556881000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.17D-05 Eigenvector: D2 D1 A4 A5 D3 1 0.77882 0.57269 0.15342 -0.12521 0.10920 A3 R6 A6 R3 A2 1 -0.08850 0.07202 -0.03599 -0.00209 -0.00164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.78881414D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25857 -0.55261 0.27442 0.07614 -0.05653 Iteration 1 RMS(Cart)= 0.00276432 RMS(Int)= 0.00013367 Iteration 2 RMS(Cart)= 0.00000646 RMS(Int)= 0.00013345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013345 Iteration 1 RMS(Cart)= 0.00001006 RMS(Int)= 0.00000604 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000666 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.97775 -0.00027 -0.00000 0.00000 0.00000 9.97776 R2 1.81992 -0.00000 -0.00000 -0.00000 -0.00000 1.81992 R3 1.82112 -0.00007 -0.00000 0.00014 0.00007 1.82119 R4 1.82004 0.00001 0.00001 0.00000 0.00002 1.82006 R5 1.82004 0.00001 0.00001 0.00000 0.00002 1.82006 R6 8.26307 -0.00016 -0.00054 -0.00013 -0.00074 8.26233 A1 1.83158 0.00000 -0.00005 0.00003 -0.00002 1.83155 A2 1.83656 -0.00001 -0.00046 0.00037 0.00018 1.83674 A3 2.18021 0.00000 -0.00288 -0.00025 -0.00282 2.17739 A4 2.17612 0.00000 0.00077 -0.00011 0.00092 2.17704 A5 2.76263 -0.00009 0.00123 0.00001 0.00121 2.76384 A6 3.14175 0.00000 -0.00106 0.00059 -0.00048 3.14127 D1 1.77179 -0.00000 0.00979 -0.00003 0.00974 1.78153 D2 -1.78722 0.00001 0.00468 0.00007 0.00476 -1.78247 D3 2.71347 -0.00001 -0.00442 -0.00002 -0.00458 2.70889 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004561 0.001800 NO RMS Displacement 0.002764 0.001200 NO Predicted change in Energy=-4.293561D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.194451 -0.328540 -1.396621 2 8 0 0.202043 0.329216 3.827223 3 1 0 0.975908 0.122156 4.361908 4 1 0 -0.312002 0.949259 4.355365 5 1 0 -0.705221 -1.123264 -1.209503 6 1 0 0.031681 0.030911 -0.531496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.280001 0.000000 3 H 5.893516 0.963134 0.000000 4 H 5.893381 0.963134 1.530638 0.000000 5 H 0.963061 5.319910 5.951293 5.951280 0.000000 6 H 0.963733 4.372236 4.984506 4.984265 1.528018 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.2913854 1.9871595 1.9860081 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2765884216 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= 78 RedAO= T EigKep= 2.96D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001230 -0.000766 0.000518 Rot= 1.000000 -0.000003 0.000175 0.000173 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920388700 A.U. after 7 cycles NFock= 7 Conv=0.10D-08 -V/T= 2.0032 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 0.000021590 0.000036785 0.000389486 2 8 -0.000037317 -0.000061518 -0.000451741 3 1 -0.000012034 0.000013288 0.000010860 4 1 0.000016858 -0.000005470 0.000010993 5 1 0.000000046 0.000000051 -0.000001468 6 1 0.000010856 0.000016864 0.000041870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451741 RMS 0.000142555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284866 RMS 0.000089482 Search for a local minimum. Step number 7 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.08D-09 DEPred=-4.29D-09 R= 1.88D+00 Trust test= 1.88D+00 RLast= 1.22D-02 DXMaxT set to 4.54D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07939 R2 -0.01491 0.55494 R3 0.12915 -0.00451 0.32362 R4 0.00289 -0.00216 0.00933 0.53375 R5 0.00278 -0.00460 0.01044 -0.01324 0.53141 R6 -0.05144 0.00146 -0.12373 -0.00337 -0.00373 A1 0.01308 0.02377 0.02478 0.00258 0.00328 A2 0.00108 -0.00052 0.00413 0.02960 0.03063 A3 -0.00140 -0.00175 -0.00109 -0.01064 -0.01016 A4 -0.00290 -0.00120 -0.00500 -0.01078 -0.01039 A5 -0.02951 0.00099 -0.07192 -0.00189 -0.00213 A6 0.00015 -0.00007 0.00008 -0.00021 -0.00026 D1 -0.00420 0.00097 -0.01038 -0.00248 -0.00281 D2 0.00420 -0.00094 0.01025 0.00241 0.00275 D3 -0.00416 0.00195 -0.01132 0.00184 0.00121 R6 A1 A2 A3 A4 R6 0.05651 A1 -0.00828 0.16113 A2 0.00038 -0.00049 0.08371 A3 0.00249 -0.00332 -0.03623 0.02282 A4 0.00403 -0.00267 -0.03629 0.02054 0.02059 A5 0.03256 -0.00564 0.00274 0.00021 0.00111 A6 0.00002 -0.00002 -0.00026 -0.00054 0.00043 D1 0.00413 0.00029 -0.01183 0.00545 0.00573 D2 -0.00420 -0.00032 0.01191 -0.00525 -0.00583 D3 0.00363 0.00175 0.00214 -0.00334 -0.00227 A5 A6 D1 D2 D3 A5 0.01974 A6 -0.00000 0.00130 D1 0.00180 -0.00014 0.00321 D2 -0.00180 0.00003 -0.00313 0.00323 D3 0.00220 -0.00009 0.00116 -0.00120 0.00294 ITU= 0 0 0 1 0 1 0 Eigenvalues --- 0.00006 0.00016 0.00042 0.00073 0.00185 Eigenvalues --- 0.11629 0.15654 0.36540 0.52560 0.54571 Eigenvalues --- 0.557331000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.46D-05 Eigenvector: D2 D1 A4 A3 A5 1 0.73392 0.64932 0.14340 -0.11684 -0.05152 A6 R6 D3 R3 A2 1 -0.04077 0.02907 0.01902 -0.00036 -0.00029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.34890429D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.83342 -0.25851 -0.67141 0.09650 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00210075 RMS(Int)= 0.00002475 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00002446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002446 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.97776 -0.00028 0.00000 0.00000 -0.00000 9.97775 R2 1.81992 -0.00000 -0.00001 0.00000 -0.00000 1.81992 R3 1.82119 -0.00010 0.00027 -0.00016 0.00012 1.82132 R4 1.82006 -0.00001 0.00004 -0.00004 0.00000 1.82006 R5 1.82006 -0.00001 0.00005 -0.00005 0.00000 1.82006 R6 8.26233 -0.00015 -0.00224 -0.00005 -0.00228 8.26005 A1 1.83155 0.00000 -0.00003 0.00005 0.00002 1.83157 A2 1.83674 -0.00003 -0.00045 0.00021 -0.00019 1.83655 A3 2.17739 0.00001 0.00040 -0.00051 -0.00005 2.17734 A4 2.17704 0.00001 -0.00032 0.00041 0.00014 2.17718 A5 2.76384 -0.00008 0.00354 0.00035 0.00389 2.76773 A6 3.14127 0.00000 0.00071 -0.00043 0.00028 3.14155 D1 1.78153 -0.00000 0.00215 -0.00023 0.00194 1.78348 D2 -1.78247 0.00000 0.00071 0.00001 0.00070 -1.78177 D3 2.70889 -0.00001 -0.00034 0.00009 -0.00026 2.70864 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005549 0.001800 NO RMS Displacement 0.002102 0.001200 NO Predicted change in Energy=-1.085338D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.193906 -0.327920 -1.396353 2 8 0 0.202143 0.329263 3.827596 3 1 0 0.976316 0.123009 4.362147 4 1 0 -0.311986 0.949296 4.355667 5 1 0 -0.705596 -1.122800 -1.212440 6 1 0 0.030988 0.028891 -0.529742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.280000 0.000000 3 H 5.893478 0.963135 0.000000 4 H 5.893298 0.963135 1.530528 0.000000 5 H 0.963060 5.323010 5.954568 5.954185 0.000000 6 H 0.963798 4.371031 4.983280 4.983171 1.528078 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.4600640 1.9870736 1.9859122 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2760832037 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= 78 RedAO= T EigKep= 2.96D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000588 0.000632 0.000424 Rot= 1.000000 -0.000038 0.000032 0.000011 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920388712 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0032 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 0.000037028 0.000060908 0.000445197 2 8 -0.000033512 -0.000055456 -0.000433861 3 1 -0.000002105 0.000002351 0.000001894 4 1 0.000002960 -0.000000946 0.000001840 5 1 -0.000000211 -0.000000362 0.000000222 6 1 -0.000004160 -0.000006495 -0.000015293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445197 RMS 0.000148330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304162 RMS 0.000094757 Search for a local minimum. Step number 8 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.22D-08 DEPred=-1.09D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.98D-03 DXMaxT set to 4.54D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.09002 R2 -0.01579 0.55504 R3 0.15497 -0.00669 0.38598 R4 0.00302 -0.00228 0.00919 0.53341 R5 0.00315 -0.00476 0.01088 -0.01356 0.53114 R6 -0.06238 0.00234 -0.15015 -0.00335 -0.00393 A1 0.01429 0.02364 0.02765 0.00323 0.00402 A2 -0.00197 0.00001 -0.00514 0.02723 0.02788 A3 0.00030 -0.00200 0.00392 -0.00962 -0.00896 A4 -0.00147 -0.00143 -0.00063 -0.00976 -0.00921 A5 -0.03542 0.00144 -0.08596 -0.00132 -0.00163 A6 0.00037 -0.00008 0.00064 -0.00021 -0.00027 D1 -0.00469 0.00097 -0.01126 -0.00212 -0.00242 D2 0.00480 -0.00096 0.01145 0.00213 0.00245 D3 -0.00519 0.00201 -0.01379 0.00214 0.00151 R6 A1 A2 A3 A4 R6 0.06773 A1 -0.00961 0.16128 A2 0.00371 -0.00019 0.08120 A3 0.00067 -0.00347 -0.03548 0.02252 A4 0.00247 -0.00280 -0.03521 0.02012 0.02004 A5 0.03852 -0.00634 0.00546 -0.00120 -0.00017 A6 -0.00020 0.00004 -0.00023 -0.00057 0.00039 D1 0.00458 0.00017 -0.01098 0.00512 0.00536 D2 -0.00479 -0.00019 0.01120 -0.00498 -0.00552 D3 0.00466 0.00168 0.00282 -0.00363 -0.00254 A5 A6 D1 D2 D3 A5 0.02279 A6 -0.00012 0.00130 D1 0.00189 -0.00017 0.00308 D2 -0.00198 0.00005 -0.00304 0.00318 D3 0.00275 -0.00009 0.00114 -0.00121 0.00304 ITU= 0 0 0 0 1 0 1 0 Eigenvalues --- 0.00006 0.00015 0.00042 0.00062 0.00185 Eigenvalues --- 0.11376 0.15694 0.43620 0.52468 0.54570 Eigenvalues --- 0.557721000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.44D-05 Eigenvector: D2 D1 A4 A3 A6 1 0.71942 0.66816 0.13911 -0.12111 -0.03870 A5 R6 D3 A2 R3 1 -0.01892 0.01093 -0.00222 -0.00093 -0.00051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-6.53292091D-10. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.89412 0.16087 -0.00968 -0.04531 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014943 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.97775 -0.00030 0.00000 0.00000 0.00000 9.97775 R2 1.81992 0.00000 -0.00000 0.00000 0.00000 1.81992 R3 1.82132 -0.00014 0.00000 -0.00003 -0.00002 1.82129 R4 1.82006 -0.00000 0.00000 -0.00000 0.00000 1.82006 R5 1.82006 -0.00000 0.00000 -0.00000 0.00000 1.82006 R6 8.26005 -0.00013 0.00012 0.00001 0.00013 8.26018 A1 1.83157 -0.00000 -0.00000 0.00000 0.00000 1.83157 A2 1.83655 -0.00001 -0.00001 -0.00002 -0.00004 1.83651 A3 2.17734 0.00000 0.00016 -0.00003 0.00013 2.17747 A4 2.17718 0.00000 0.00004 0.00006 0.00011 2.17729 A5 2.76773 -0.00007 -0.00022 0.00002 -0.00020 2.76753 A6 3.14155 -0.00000 0.00005 -0.00008 -0.00003 3.14152 D1 1.78348 -0.00000 -0.00018 -0.00001 -0.00019 1.78328 D2 -1.78177 0.00000 0.00037 0.00001 0.00038 -1.78139 D3 2.70864 -0.00000 0.00044 0.00001 0.00045 2.70909 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-2.106230D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.28 -DE/DX = -0.0003 ! ! R2 R(1,5) 0.9631 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.371 -DE/DX = -0.0001 ! ! A1 A(5,1,6) 104.9413 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2266 -DE/DX = 0.0 ! ! A3 A(3,2,6) 124.7524 -DE/DX = 0.0 ! ! A4 A(4,2,6) 124.7434 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 158.5792 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 179.9978 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 102.1856 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -102.0877 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 155.1934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01357527 RMS(Int)= 0.00818037 Iteration 2 RMS(Cart)= 0.00006638 RMS(Int)= 0.00818030 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00818030 Iteration 1 RMS(Cart)= 0.00422565 RMS(Int)= 0.00255716 Iteration 2 RMS(Cart)= 0.00131940 RMS(Int)= 0.00281869 Iteration 3 RMS(Cart)= 0.00041248 RMS(Int)= 0.00299357 Iteration 4 RMS(Cart)= 0.00012900 RMS(Int)= 0.00305545 Iteration 5 RMS(Cart)= 0.00004035 RMS(Int)= 0.00307545 Iteration 6 RMS(Cart)= 0.00001262 RMS(Int)= 0.00308177 Iteration 7 RMS(Cart)= 0.00000395 RMS(Int)= 0.00308375 Iteration 8 RMS(Cart)= 0.00000123 RMS(Int)= 0.00308437 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00308456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.194905 -0.329670 -1.411930 2 8 0 0.204126 0.332546 3.841482 3 1 0 0.978674 0.126652 4.375628 4 1 0 -0.309751 0.952983 4.369325 5 1 0 -0.707727 -1.126262 -1.238880 6 1 0 0.027542 0.023489 -0.528750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.310000 0.000000 3 H 5.922951 0.963135 0.000000 4 H 5.922947 0.963135 1.530654 0.000000 5 H 0.963063 5.363737 5.994701 5.994464 0.000000 6 H 0.976838 4.384704 4.996821 4.996885 1.538451 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.8309461 1.9649450 1.9637790 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.1608291117 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000430 0.000608 -0.001118 Rot= 1.000000 0.000081 -0.000044 0.000007 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920206477 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 0.003117226 0.004939731 0.011246743 2 8 -0.000037931 -0.000062615 -0.000449262 3 1 -0.000014379 0.000015608 0.000011607 4 1 0.000020025 -0.000006502 0.000011610 5 1 -0.000028488 -0.000041041 0.000403493 6 1 -0.003056453 -0.004845181 -0.011224191 ------------------------------------------------------------------- Cartesian Forces: Max 0.011246743 RMS 0.004214928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009104064 RMS 0.002792116 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 0.09002 R2 -0.01579 0.55504 R3 0.15497 -0.00669 0.38598 R4 0.00302 -0.00228 0.00919 0.53341 R5 0.00315 -0.00476 0.01088 -0.01356 0.53114 R6 -0.06238 0.00234 -0.15015 -0.00335 -0.00393 A1 0.01429 0.02364 0.02765 0.00323 0.00402 A2 -0.00197 0.00001 -0.00514 0.02723 0.02788 A3 0.00030 -0.00200 0.00392 -0.00962 -0.00896 A4 -0.00147 -0.00143 -0.00063 -0.00976 -0.00921 A5 -0.03542 0.00144 -0.08596 -0.00132 -0.00163 A6 0.00037 -0.00008 0.00064 -0.00021 -0.00027 D1 -0.00469 0.00097 -0.01126 -0.00212 -0.00242 D2 0.00480 -0.00096 0.01145 0.00213 0.00245 D3 -0.00519 0.00201 -0.01379 0.00214 0.00151 R6 A1 A2 A3 A4 R6 0.06773 A1 -0.00961 0.16128 A2 0.00371 -0.00019 0.08120 A3 0.00067 -0.00347 -0.03548 0.02252 A4 0.00247 -0.00280 -0.03521 0.02012 0.02004 A5 0.03852 -0.00634 0.00546 -0.00120 -0.00017 A6 -0.00020 0.00004 -0.00023 -0.00057 0.00039 D1 0.00458 0.00017 -0.01098 0.00512 0.00536 D2 -0.00479 -0.00019 0.01120 -0.00498 -0.00552 D3 0.00466 0.00168 0.00282 -0.00363 -0.00254 A5 A6 D1 D2 D3 A5 0.02279 A6 -0.00012 0.00130 D1 0.00189 -0.00017 0.00308 D2 -0.00198 0.00005 -0.00304 0.00318 D3 0.00275 -0.00009 0.00114 -0.00121 0.00304 ITU= 0 Eigenvalues --- 0.00006 0.00015 0.00042 0.00062 0.00185 Eigenvalues --- 0.11376 0.15694 0.43518 0.52465 0.54570 Eigenvalues --- 0.557721000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.51062542D-04 EMin= 6.44047487D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10229218 RMS(Int)= 0.00944531 Iteration 2 RMS(Cart)= 0.00742441 RMS(Int)= 0.00356650 Iteration 3 RMS(Cart)= 0.00002602 RMS(Int)= 0.00356644 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00356644 Iteration 1 RMS(Cart)= 0.00196384 RMS(Int)= 0.00103651 Iteration 2 RMS(Cart)= 0.00057177 RMS(Int)= 0.00113852 Iteration 3 RMS(Cart)= 0.00016658 RMS(Int)= 0.00120180 Iteration 4 RMS(Cart)= 0.00004854 RMS(Int)= 0.00122252 Iteration 5 RMS(Cart)= 0.00001415 RMS(Int)= 0.00122874 Iteration 6 RMS(Cart)= 0.00000412 RMS(Int)= 0.00123057 Iteration 7 RMS(Cart)= 0.00000120 RMS(Int)= 0.00123110 Iteration 8 RMS(Cart)= 0.00000035 RMS(Int)= 0.00123126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.03445 -0.00407 0.00000 0.00000 0.00000 10.03445 R2 1.81993 0.00012 0.00000 0.00009 0.00009 1.82001 R3 1.84596 -0.00910 0.00000 -0.01989 -0.01042 1.83554 R4 1.82006 -0.00001 0.00000 0.00042 0.00042 1.82048 R5 1.82006 -0.00001 0.00000 0.00048 0.00048 1.82054 R6 8.28589 0.00363 0.00000 0.12234 0.13279 8.41867 A1 1.83158 -0.00071 0.00000 -0.00123 -0.00123 1.83035 A2 1.83676 0.00006 0.00000 -0.00018 -0.00061 1.83616 A3 2.17740 -0.00001 0.00000 0.01726 0.01667 2.19407 A4 2.17749 0.00008 0.00000 0.00758 0.00718 2.18467 A5 2.78129 0.00190 0.00000 -0.19177 -0.18348 2.59781 A6 3.14152 0.00000 0.00000 0.01018 0.01008 3.15160 D1 1.78402 0.00025 0.00000 -0.04478 -0.04440 1.73961 D2 -1.78212 -0.00025 0.00000 0.06855 0.06818 -1.71395 D3 2.70993 0.00028 0.00000 0.05871 0.05936 2.76928 Item Value Threshold Converged? Maximum Force 0.007330 0.000450 NO RMS Force 0.002575 0.000300 NO Maximum Displacement 0.264592 0.001800 NO RMS Displacement 0.099896 0.001200 NO Predicted change in Energy=-1.283568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.219807 -0.364362 -1.424805 2 8 0 0.211587 0.338105 3.820816 3 1 0 0.965296 0.108468 4.375112 4 1 0 -0.329393 0.924880 4.360401 5 1 0 -0.714196 -1.123916 -1.098864 6 1 0 0.084472 0.096564 -0.625785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.310000 0.000000 3 H 5.938608 0.963356 0.000000 4 H 5.928133 0.963388 1.530675 0.000000 5 H 0.963110 5.215154 5.856951 5.843733 0.000000 6 H 0.971324 4.454971 5.077890 5.071434 1.533377 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.0505283 1.9678094 1.9670383 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.1900415599 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.022597 -0.032547 -0.022098 Rot= 0.999994 0.002658 -0.002217 -0.000422 Ang= 0.40 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920303186 A.U. after 10 cycles NFock= 10 Conv=0.14D-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 0.002503197 0.003787495 0.006220594 2 8 0.000008674 0.000065352 -0.000137240 3 1 -0.000162777 0.000039307 -0.000129040 4 1 0.000127226 -0.000150409 -0.000142778 5 1 -0.000007487 -0.000010781 0.000215985 6 1 -0.002468832 -0.003730963 -0.006027521 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220594 RMS 0.002536698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005831379 RMS 0.001732347 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.67D-05 DEPred=-1.28D-04 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 7.6369D-01 7.4689D-01 Trust test= 7.53D-01 RLast= 2.49D-01 DXMaxT set to 7.47D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.05053 R2 -0.01436 0.55499 R3 0.04958 -0.00305 0.11370 R4 0.00170 -0.00226 0.00714 0.53361 R5 0.00164 -0.00474 0.00856 -0.01333 0.53141 R6 -0.02131 0.00087 -0.04105 -0.00206 -0.00245 A1 0.00701 0.02390 0.00819 0.00298 0.00373 A2 -0.00025 -0.00004 -0.00105 0.02720 0.02785 A3 0.00048 -0.00201 0.00443 -0.00961 -0.00895 A4 0.00002 -0.00148 0.00311 -0.00975 -0.00919 A5 -0.00816 0.00055 -0.01804 -0.00121 -0.00151 A6 0.00014 -0.00007 0.00023 -0.00019 -0.00024 D1 -0.00104 0.00085 -0.00220 -0.00211 -0.00241 D2 0.00099 -0.00083 0.00205 0.00213 0.00245 D3 -0.00149 0.00189 -0.00474 0.00213 0.00150 R6 A1 A2 A3 A4 R6 0.02504 A1 -0.00204 0.15993 A2 0.00195 0.00013 0.08115 A3 0.00048 -0.00344 -0.03548 0.02252 A4 0.00093 -0.00253 -0.03527 0.02011 0.01999 A5 0.01044 -0.00129 0.00455 -0.00133 -0.00107 A6 0.00003 -0.00000 -0.00023 -0.00056 0.00039 D1 0.00083 0.00084 -0.01110 0.00510 0.00524 D2 -0.00087 -0.00090 0.01133 -0.00496 -0.00540 D3 0.00086 0.00236 0.00270 -0.00365 -0.00266 A5 A6 D1 D2 D3 A5 0.00658 A6 -0.00007 0.00130 D1 -0.00026 -0.00016 0.00279 D2 0.00024 0.00005 -0.00275 0.00287 D3 0.00064 -0.00009 0.00086 -0.00092 0.00277 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00020 0.00043 0.00184 0.00212 Eigenvalues --- 0.11140 0.12788 0.16032 0.52341 0.54570 Eigenvalues --- 0.557301000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.11607208D-04 EMin= 6.42288170D-05 Quartic linear search produced a step of 0.42422. Iteration 1 RMS(Cart)= 0.06295102 RMS(Int)= 0.00484417 Iteration 2 RMS(Cart)= 0.00266631 RMS(Int)= 0.00355080 Iteration 3 RMS(Cart)= 0.00001060 RMS(Int)= 0.00355079 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00355079 Iteration 1 RMS(Cart)= 0.00159354 RMS(Int)= 0.00092315 Iteration 2 RMS(Cart)= 0.00048960 RMS(Int)= 0.00101670 Iteration 3 RMS(Cart)= 0.00015050 RMS(Int)= 0.00107813 Iteration 4 RMS(Cart)= 0.00004627 RMS(Int)= 0.00109947 Iteration 5 RMS(Cart)= 0.00001422 RMS(Int)= 0.00110624 Iteration 6 RMS(Cart)= 0.00000437 RMS(Int)= 0.00110834 Iteration 7 RMS(Cart)= 0.00000134 RMS(Int)= 0.00110899 Iteration 8 RMS(Cart)= 0.00000041 RMS(Int)= 0.00110919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.03445 -0.00225 0.00000 0.00000 -0.00000 10.03445 R2 1.82001 0.00009 0.00004 -0.00029 -0.00025 1.81976 R3 1.83554 -0.00583 -0.00442 -0.04748 -0.04318 1.79235 R4 1.82048 -0.00021 0.00018 0.00042 0.00060 1.82108 R5 1.82054 -0.00024 0.00020 0.00052 0.00073 1.82126 R6 8.41867 0.00182 0.05633 -0.11009 -0.04447 8.37420 A1 1.83035 -0.00036 -0.00052 0.00096 0.00044 1.83079 A2 1.83616 0.00007 -0.00026 -0.00603 -0.01045 1.82571 A3 2.19407 -0.00002 0.00707 0.03714 0.04003 2.23410 A4 2.18467 0.00005 0.00305 0.01677 0.01569 2.20036 A5 2.59781 0.00150 -0.07784 0.19138 0.11941 2.71722 A6 3.15160 -0.00003 0.00428 0.01302 0.01710 3.16871 D1 1.73961 0.00021 -0.01884 -0.02528 -0.04458 1.69504 D2 -1.71395 -0.00021 0.02892 0.08414 0.11352 -1.60042 D3 2.76928 0.00026 0.02518 0.13202 0.15752 2.92681 Item Value Threshold Converged? Maximum Force 0.004996 0.000450 NO RMS Force 0.001645 0.000300 NO Maximum Displacement 0.155909 0.001800 NO RMS Displacement 0.064337 0.001200 NO Predicted change in Energy=-2.025177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.207056 -0.341852 -1.420569 2 8 0 0.244733 0.376456 3.821188 3 1 0 0.965497 0.119699 4.407053 4 1 0 -0.340861 0.905982 4.373943 5 1 0 -0.727748 -1.115793 -1.181367 6 1 0 0.063393 0.035245 -0.593371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.310000 0.000000 3 H 5.962306 0.963672 0.000000 4 H 5.928859 0.963772 1.525093 0.000000 5 H 0.962976 5.310187 5.968581 5.924418 0.000000 6 H 0.948473 4.431438 5.081847 5.059231 1.515431 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 231.3629611 1.9638449 1.9623631 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2826627125 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= 78 RedAO= T EigKep= 2.89D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.024020 0.036152 0.003012 Rot= 0.999999 0.000830 -0.001278 -0.000451 Ang= 0.18 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920116648 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0030 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 -0.004801211 -0.006746848 -0.012987777 2 8 0.000052281 0.000327509 0.001319787 3 1 0.000243830 -0.000367205 -0.000829607 4 1 -0.000337507 -0.000026665 -0.000894393 5 1 -0.000060171 -0.000076745 -0.000524846 6 1 0.004902778 0.006889954 0.013916835 ------------------------------------------------------------------- Cartesian Forces: Max 0.013916835 RMS 0.005303955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011712044 RMS 0.003574702 Search for a local minimum. Step number 3 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 Update second derivatives using D2CorX and points 1 3 2 DE= 1.87D-04 DEPred=-2.03D-04 R=-9.21D-01 Trust test=-9.21D-01 RLast= 2.45D-01 DXMaxT set to 3.73D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07724 R2 -0.01452 0.55498 R3 0.12291 -0.00359 0.31409 R4 0.00014 -0.00220 0.00330 0.53347 R5 -0.00059 -0.00466 0.00302 -0.01349 0.53123 R6 -0.04995 0.00111 -0.11905 -0.00069 -0.00045 A1 0.01340 0.02383 0.02541 0.00277 0.00340 A2 0.00548 -0.00014 0.01414 0.02713 0.02771 A3 -0.00412 -0.00190 -0.00746 -0.00972 -0.00905 A4 -0.00485 -0.00138 -0.00958 -0.00980 -0.00921 A5 -0.02817 0.00075 -0.07223 -0.00040 -0.00031 A6 0.00081 -0.00008 0.00200 -0.00020 -0.00025 D1 -0.00425 0.00089 -0.01083 -0.00202 -0.00226 D2 0.00424 -0.00087 0.01076 0.00204 0.00231 D3 -0.00389 0.00189 -0.01147 0.00235 0.00181 R6 A1 A2 A3 A4 R6 0.05533 A1 -0.00868 0.16135 A2 -0.00383 0.00131 0.08207 A3 0.00490 -0.00427 -0.03603 0.02269 A4 0.00570 -0.00345 -0.03591 0.02039 0.02038 A5 0.03139 -0.00582 0.00069 0.00151 0.00203 A6 -0.00065 0.00014 -0.00012 -0.00063 0.00032 D1 0.00414 0.00014 -0.01167 0.00550 0.00569 D2 -0.00421 -0.00019 0.01190 -0.00534 -0.00584 D3 0.00354 0.00173 0.00209 -0.00310 -0.00210 A5 A6 D1 D2 D3 A5 0.02097 A6 -0.00052 0.00131 D1 0.00199 -0.00023 0.00314 D2 -0.00203 0.00012 -0.00309 0.00322 D3 0.00256 -0.00016 0.00119 -0.00125 0.00295 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00023 0.00046 0.00188 0.00239 Eigenvalues --- 0.11340 0.15642 0.36190 0.52308 0.54571 Eigenvalues --- 0.557261000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.52717118D-04 EMin= 6.46451168D-05 Quartic linear search produced a step of -0.68558. Iteration 1 RMS(Cart)= 0.06075894 RMS(Int)= 0.11273819 Iteration 2 RMS(Cart)= 0.04625323 RMS(Int)= 0.04311947 Iteration 3 RMS(Cart)= 0.02839045 RMS(Int)= 0.02083869 Iteration 4 RMS(Cart)= 0.00116799 RMS(Int)= 0.02079355 Iteration 5 RMS(Cart)= 0.00002171 RMS(Int)= 0.02079353 Iteration 6 RMS(Cart)= 0.00000087 RMS(Int)= 0.02079353 Iteration 1 RMS(Cart)= 0.00071625 RMS(Int)= 0.00042065 Iteration 2 RMS(Cart)= 0.00022068 RMS(Int)= 0.00046331 Iteration 3 RMS(Cart)= 0.00006797 RMS(Int)= 0.00049140 Iteration 4 RMS(Cart)= 0.00002094 RMS(Int)= 0.00050117 Iteration 5 RMS(Cart)= 0.00000645 RMS(Int)= 0.00050428 Iteration 6 RMS(Cart)= 0.00000199 RMS(Int)= 0.00050524 Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00050554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.03445 0.00442 0.00000 0.00000 0.00000 10.03445 R2 1.81976 -0.00004 0.00017 0.00017 0.00035 1.82011 R3 1.79235 0.01171 0.02961 -0.00189 0.02284 1.81520 R4 1.82108 -0.00022 -0.00041 -0.00070 -0.00111 1.81996 R5 1.82126 -0.00032 -0.00050 -0.00085 -0.00135 1.81991 R6 8.37420 -0.00481 0.03049 -0.05595 -0.02951 8.34470 A1 1.83079 0.00097 -0.00030 0.00141 0.00111 1.83190 A2 1.82571 0.00106 0.00716 0.03762 -0.00238 1.82333 A3 2.23410 -0.00055 -0.02744 -0.10651 -0.17536 2.05874 A4 2.20036 -0.00061 -0.01075 -0.02221 -0.07050 2.12986 A5 2.71722 -0.00289 -0.08186 0.09253 0.01259 2.72981 A6 3.16871 0.00009 -0.01172 -0.02570 -0.03811 3.13059 D1 1.69504 -0.00044 0.03056 0.13589 0.14307 1.83810 D2 -1.60042 0.00043 -0.07783 -0.41205 -0.46683 -2.06726 D3 2.92681 -0.00048 -0.10800 -0.43124 -0.53393 2.39288 Item Value Threshold Converged? Maximum Force 0.009867 0.000450 NO RMS Force 0.003417 0.000300 NO Maximum Displacement 0.211214 0.001800 NO RMS Displacement 0.125463 0.001200 NO Predicted change in Energy=-5.143988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.199076 -0.323454 -1.394943 2 8 0 0.132963 0.270631 3.871262 3 1 0 0.978141 0.116912 4.306665 4 1 0 -0.259223 1.002752 4.358775 5 1 0 -0.661396 -1.144954 -1.197264 6 1 0 0.006549 0.057851 -0.537620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.310000 0.000000 3 H 5.838501 0.963084 0.000000 4 H 5.904888 0.963057 1.522661 0.000000 5 H 0.963161 5.322109 5.879934 5.970256 0.000000 6 H 0.960561 4.415824 4.941111 4.993812 1.525786 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.1355413 1.9708582 1.9694293 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2543079961 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= 78 RedAO= T EigKep= 2.86D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.007436 0.017470 0.053900 Rot= 0.999955 -0.007079 0.006246 -0.000544 Ang= -1.08 deg. B after Tr= -0.030773 -0.018986 0.049956 Rot= 0.999940 -0.007839 0.007646 0.000593 Ang= -1.26 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920316741 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0031 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 -0.000671028 -0.001341362 -0.002357064 2 8 0.000559419 0.000622526 0.000433006 3 1 0.000591690 -0.000945699 -0.000446574 4 1 -0.001149203 0.000291961 -0.000401253 5 1 0.000026529 0.000098776 -0.000076674 6 1 0.000642594 0.001273798 0.002848559 ------------------------------------------------------------------- Cartesian Forces: Max 0.002848559 RMS 0.001102274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002158596 RMS 0.000804001 Search for a local minimum. Step number 4 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 4 DE= -1.36D-05 DEPred=-5.14D-05 R= 2.63D-01 Trust test= 2.63D-01 RLast= 5.67D-01 DXMaxT set to 3.73D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07031 R2 -0.01373 0.55490 R3 0.10416 -0.00147 0.26437 R4 -0.00044 -0.00203 0.00147 0.53303 R5 -0.00180 -0.00444 -0.00047 -0.01408 0.53046 R6 -0.04398 0.00040 -0.10293 -0.00037 0.00047 A1 0.01365 0.02385 0.02596 0.00299 0.00355 A2 0.01369 -0.00047 0.03465 0.02816 0.02867 A3 -0.01064 -0.00155 -0.02401 -0.01071 -0.01007 A4 -0.01001 -0.00113 -0.02264 -0.01058 -0.00998 A5 -0.02439 0.00030 -0.06248 -0.00010 0.00037 A6 0.00008 -0.00005 0.00023 -0.00026 -0.00032 D1 -0.00736 0.00099 -0.01854 -0.00239 -0.00258 D2 0.00723 -0.00096 0.01816 0.00239 0.00259 D3 -0.00165 0.00173 -0.00579 0.00264 0.00216 R6 A1 A2 A3 A4 R6 0.05028 A1 -0.00903 0.16157 A2 -0.01225 0.00300 0.08631 A3 0.01144 -0.00541 -0.03847 0.02386 A4 0.01093 -0.00443 -0.03834 0.02169 0.02172 A5 0.02823 -0.00603 -0.00415 0.00535 0.00510 A6 0.00008 0.00001 -0.00032 -0.00054 0.00042 D1 0.00739 -0.00057 -0.01375 0.00678 0.00691 D2 -0.00735 0.00052 0.01402 -0.00667 -0.00708 D3 0.00139 0.00200 0.00201 -0.00283 -0.00198 A5 A6 D1 D2 D3 A5 0.01920 A6 -0.00013 0.00132 D1 0.00384 -0.00012 0.00412 D2 -0.00381 0.00000 -0.00408 0.00422 D3 0.00133 -0.00013 0.00113 -0.00117 0.00271 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00036 0.00051 0.00180 0.00253 Eigenvalues --- 0.10796 0.15552 0.32408 0.52238 0.54573 Eigenvalues --- 0.557061000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.79957184D-05 EMin= 6.77464126D-05 Quartic linear search produced a step of -0.44246. Iteration 1 RMS(Cart)= 0.05632104 RMS(Int)= 0.02694024 Iteration 2 RMS(Cart)= 0.01457151 RMS(Int)= 0.00466089 Iteration 3 RMS(Cart)= 0.00045049 RMS(Int)= 0.00463320 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00463320 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00463320 Iteration 1 RMS(Cart)= 0.00042058 RMS(Int)= 0.00024287 Iteration 2 RMS(Cart)= 0.00012882 RMS(Int)= 0.00026743 Iteration 3 RMS(Cart)= 0.00003945 RMS(Int)= 0.00028349 Iteration 4 RMS(Cart)= 0.00001208 RMS(Int)= 0.00028905 Iteration 5 RMS(Cart)= 0.00000370 RMS(Int)= 0.00029080 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00029135 Iteration 7 RMS(Cart)= 0.00000035 RMS(Int)= 0.00029151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.03445 0.00067 -0.00000 0.00000 -0.00000 10.03445 R2 1.82011 -0.00011 -0.00004 -0.00002 -0.00006 1.82005 R3 1.81520 0.00216 0.00900 -0.00561 0.00111 1.81631 R4 1.81996 0.00047 0.00023 -0.00057 -0.00034 1.81962 R5 1.81991 0.00049 0.00028 -0.00068 -0.00040 1.81951 R6 8.34470 -0.00108 0.03273 -0.02115 0.00913 8.35383 A1 1.83190 0.00010 -0.00068 0.00075 0.00007 1.83197 A2 1.82333 0.00130 0.00568 0.02553 0.02154 1.84487 A3 2.05874 -0.00055 0.05988 0.02351 0.07274 2.13148 A4 2.12986 -0.00056 0.02425 0.07839 0.09338 2.22324 A5 2.72981 -0.00049 -0.05840 0.04410 -0.01594 2.71387 A6 3.13059 -0.00006 0.00930 -0.02910 -0.01985 3.11074 D1 1.83810 -0.00044 -0.04358 -0.10829 -0.15147 1.68663 D2 -2.06726 0.00046 0.15633 0.06830 0.22423 -1.84303 D3 2.39288 0.00009 0.16655 0.15021 0.32118 2.71405 Item Value Threshold Converged? Maximum Force 0.001879 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.147491 0.001800 NO RMS Displacement 0.066827 0.001200 NO Predicted change in Energy=-8.421179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.199073 -0.341752 -1.413853 2 8 0 0.184664 0.348680 3.837066 3 1 0 0.964587 0.086216 4.337078 4 1 0 -0.292140 0.965121 4.402513 5 1 0 -0.674586 -1.147292 -1.184491 6 1 0 0.014507 0.068765 -0.571437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.310000 0.000000 3 H 5.883067 0.962902 0.000000 4 H 5.962105 0.962846 1.534965 0.000000 5 H 0.963127 5.309640 5.890345 5.985246 0.000000 6 H 0.961148 4.420656 4.999648 5.063365 1.526263 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.2708355 1.9664026 1.9648390 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2360291474 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= 78 RedAO= T EigKep= 2.97D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.019190 0.007612 -0.035605 Rot= 0.999974 0.006287 -0.002985 0.001832 Ang= 0.82 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920349406 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0031 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 -0.000591256 -0.001159004 -0.001826617 2 8 -0.000265684 -0.000438745 -0.001465608 3 1 -0.000217083 0.000429252 0.000545886 4 1 0.000462137 -0.000047379 0.000505646 5 1 0.000032421 0.000080796 -0.000050679 6 1 0.000579466 0.001135081 0.002291373 ------------------------------------------------------------------- Cartesian Forces: Max 0.002291373 RMS 0.000922740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001795711 RMS 0.000613691 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -3.27D-05 DEPred=-8.42D-05 R= 3.88D-01 Trust test= 3.88D-01 RLast= 4.38D-01 DXMaxT set to 3.73D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08223 R2 -0.01485 0.55487 R3 0.13559 -0.00404 0.34714 R4 0.00053 -0.00145 0.00183 0.53128 R5 -0.00016 -0.00382 0.00142 -0.01632 0.52768 R6 -0.05472 0.00154 -0.13183 -0.00178 -0.00166 A1 0.01451 0.02351 0.02902 0.00406 0.00489 A2 0.00478 0.00094 0.00767 0.03112 0.03049 A3 -0.00358 -0.00209 -0.00506 -0.01338 -0.01235 A4 -0.00460 -0.00161 -0.00786 -0.01264 -0.01168 A5 -0.03066 0.00091 -0.07980 -0.00025 -0.00017 A6 0.00033 -0.00001 0.00076 -0.00029 -0.00040 D1 -0.00502 0.00082 -0.01223 -0.00323 -0.00329 D2 0.00508 -0.00079 0.01229 0.00311 0.00319 D3 -0.00388 0.00187 -0.01167 0.00297 0.00241 R6 A1 A2 A3 A4 R6 0.05968 A1 -0.00961 0.16115 A2 -0.00413 0.00217 0.12043 A3 0.00444 -0.00419 -0.05635 0.03240 A4 0.00562 -0.00356 -0.05345 0.02900 0.02796 A5 0.03377 -0.00660 0.00275 0.00033 0.00116 A6 -0.00013 0.00013 0.00043 -0.00084 0.00015 D1 0.00506 -0.00016 -0.01932 0.00942 0.00916 D2 -0.00521 0.00016 0.01923 -0.00918 -0.00922 D3 0.00348 0.00164 0.00478 -0.00446 -0.00330 A5 A6 D1 D2 D3 A5 0.02262 A6 -0.00013 0.00131 D1 0.00216 -0.00022 0.00491 D2 -0.00225 0.00010 -0.00483 0.00493 D3 0.00259 -0.00009 0.00062 -0.00069 0.00309 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00006 0.00034 0.00060 0.00186 0.00256 Eigenvalues --- 0.15562 0.17172 0.39899 0.52066 0.54578 Eigenvalues --- 0.556781000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.49D-05 Eigenvector: D2 D1 A4 A3 D3 1 0.69573 0.69268 0.12861 -0.12844 -0.04349 A6 A5 A2 R6 R4 1 -0.03477 0.00393 -0.00139 -0.00137 0.00027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.37065416D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20049 -0.20049 Iteration 1 RMS(Cart)= 0.03503406 RMS(Int)= 0.00233621 Iteration 2 RMS(Cart)= 0.00108629 RMS(Int)= 0.00191833 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00191832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00191832 Iteration 1 RMS(Cart)= 0.00001020 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000648 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.03445 0.00047 -0.00000 0.00000 -0.00000 10.03444 R2 1.82005 -0.00010 -0.00001 -0.00007 -0.00008 1.81996 R3 1.81631 0.00180 0.00022 0.00393 0.00415 1.82046 R4 1.81962 -0.00001 -0.00007 0.00044 0.00037 1.81999 R5 1.81951 0.00004 -0.00008 0.00053 0.00045 1.81997 R6 8.35383 -0.00088 0.00183 -0.00598 -0.00408 8.34975 A1 1.83197 0.00005 0.00001 -0.00041 -0.00040 1.83157 A2 1.84487 -0.00088 0.00432 -0.00744 -0.00739 1.83749 A3 2.13148 0.00046 0.01458 0.04033 0.05073 2.18222 A4 2.22324 0.00035 0.01872 -0.03727 -0.02267 2.20057 A5 2.71387 -0.00054 -0.00320 0.00260 -0.00029 2.71358 A6 3.11074 -0.00002 -0.00398 0.02589 0.02191 3.13265 D1 1.68663 0.00006 -0.03037 0.05841 0.02696 1.71359 D2 -1.84303 -0.00004 0.04495 0.04683 0.09287 -1.75016 D3 2.71405 -0.00010 0.06439 0.00163 0.06618 2.78023 Item Value Threshold Converged? Maximum Force 0.001603 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.065121 0.001800 NO RMS Displacement 0.035216 0.001200 NO Predicted change in Energy=-1.210427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.203403 -0.342062 -1.417572 2 8 0 0.209960 0.350222 3.830854 3 1 0 0.968859 0.106730 4.371539 4 1 0 -0.314626 0.941326 4.381252 5 1 0 -0.698857 -1.134406 -1.184666 6 1 0 0.036026 0.057927 -0.574531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.309999 0.000000 3 H 5.923632 0.963097 0.000000 4 H 5.940186 0.963085 1.531006 0.000000 5 H 0.963083 5.309002 5.932378 5.952792 0.000000 6 H 0.963345 4.418496 5.033505 5.046101 1.527735 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.8916656 1.9654000 1.9642573 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2225087487 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= 78 RedAO= T EigKep= 2.99D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.003687 0.000721 -0.006587 Rot= 0.999997 0.000021 -0.002044 -0.001092 Ang= 0.27 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920363070 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0032 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 -0.000072449 -0.000120038 0.000059952 2 8 -0.000058074 -0.000119105 -0.000543093 3 1 -0.000019855 0.000053925 0.000064180 4 1 0.000046184 0.000009684 0.000064366 5 1 0.000009796 0.000018980 -0.000001893 6 1 0.000094398 0.000156555 0.000356488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543093 RMS 0.000168410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245632 RMS 0.000101445 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.37D-05 DEPred=-1.21D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 6.2806D-01 3.9559D-01 Trust test= 1.13D+00 RLast= 1.32D-01 DXMaxT set to 3.96D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07969 R2 -0.01447 0.55479 R3 0.12898 -0.00311 0.33016 R4 0.00155 -0.00136 0.00387 0.53069 R5 0.00064 -0.00368 0.00286 -0.01703 0.52683 R6 -0.05140 0.00105 -0.12348 -0.00278 -0.00237 A1 0.01412 0.02348 0.02813 0.00448 0.00535 A2 0.01250 0.00057 0.02488 0.03098 0.03040 A3 -0.00711 -0.00193 -0.01285 -0.01331 -0.01230 A4 -0.00743 -0.00151 -0.01408 -0.01258 -0.01161 A5 -0.02853 0.00059 -0.07437 -0.00048 -0.00020 A6 0.00048 0.00002 0.00099 -0.00037 -0.00051 D1 -0.00583 0.00082 -0.01396 -0.00321 -0.00325 D2 0.00585 -0.00079 0.01396 0.00308 0.00313 D3 -0.00339 0.00180 -0.01038 0.00297 0.00245 R6 A1 A2 A3 A4 R6 0.05556 A1 -0.00916 0.16095 A2 -0.01263 0.00323 0.12069 A3 0.00839 -0.00467 -0.05664 0.03265 A4 0.00875 -0.00397 -0.05407 0.02939 0.02842 A5 0.03125 -0.00643 -0.00148 0.00227 0.00270 A6 -0.00032 0.00020 0.00075 -0.00102 -0.00000 D1 0.00589 -0.00030 -0.01986 0.00969 0.00941 D2 -0.00599 0.00030 0.01975 -0.00942 -0.00945 D3 0.00295 0.00167 0.00404 -0.00410 -0.00303 A5 A6 D1 D2 D3 A5 0.02096 A6 -0.00016 0.00133 D1 0.00251 -0.00026 0.00502 D2 -0.00257 0.00012 -0.00494 0.00503 D3 0.00221 -0.00009 0.00066 -0.00072 0.00301 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00007 0.00033 0.00068 0.00189 0.00240 Eigenvalues --- 0.15556 0.16709 0.38150 0.51999 0.54579 Eigenvalues --- 0.556631000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.53D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.70275 0.68506 -0.13197 0.12614 -0.05134 A6 A5 R3 R6 R4 1 -0.02957 0.00057 -0.00040 0.00023 0.00023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-7.90779836D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32249 -0.41507 0.09258 Iteration 1 RMS(Cart)= 0.01138193 RMS(Int)= 0.00099100 Iteration 2 RMS(Cart)= 0.00009563 RMS(Int)= 0.00098555 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00098555 Iteration 1 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000979 Iteration 2 RMS(Cart)= 0.00000519 RMS(Int)= 0.00001078 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00001143 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.03444 -0.00017 -0.00000 0.00000 0.00000 10.03445 R2 1.81996 -0.00002 -0.00002 -0.00001 -0.00003 1.81993 R3 1.82046 0.00017 0.00124 -0.00067 0.00069 1.82115 R4 1.81999 0.00001 0.00015 -0.00006 0.00009 1.82008 R5 1.81997 0.00002 0.00018 -0.00006 0.00012 1.82009 R6 8.34975 -0.00025 -0.00216 -0.00242 -0.00449 8.34525 A1 1.83157 -0.00001 -0.00014 -0.00005 -0.00019 1.83138 A2 1.83749 -0.00010 -0.00438 0.00198 -0.00021 1.83728 A3 2.18222 0.00006 0.00963 -0.00335 0.00839 2.19060 A4 2.20057 0.00003 -0.01596 0.00176 -0.01208 2.18848 A5 2.71358 -0.00014 0.00138 0.00481 0.00609 2.71967 A6 3.13265 0.00000 0.00890 0.00252 0.01142 3.14407 D1 1.71359 0.00001 0.02272 0.00148 0.02485 1.73844 D2 -1.75016 -0.00000 0.00919 0.00185 0.01039 -1.73977 D3 2.78023 -0.00003 -0.00839 0.00032 -0.00806 2.77217 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.018784 0.001800 NO RMS Displacement 0.011397 0.001200 NO Predicted change in Energy=-3.816212D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.204430 -0.339484 -1.416947 2 8 0 0.213331 0.344584 3.832208 3 1 0 0.972717 0.116671 4.379053 4 1 0 -0.319784 0.937208 4.372801 5 1 0 -0.705997 -1.129537 -1.189475 6 1 0 0.042122 0.050296 -0.570766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.310000 0.000000 3 H 5.931894 0.963146 0.000000 4 H 5.929960 0.963149 1.530973 0.000000 5 H 0.963067 5.313708 5.948077 5.946386 0.000000 6 H 0.963710 4.416118 5.036976 5.035519 1.527903 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.9154810 1.9653503 1.9642440 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2204253445 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= 78 RedAO= T EigKep= 2.99D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000183 0.000803 0.001310 Rot= 1.000000 -0.000570 -0.000349 -0.000458 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920363627 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0032 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 0.000029248 0.000044455 0.000381227 2 8 -0.000052993 -0.000083293 -0.000466429 3 1 -0.000049523 0.000053104 0.000025985 4 1 0.000069778 -0.000024113 0.000025074 5 1 -0.000003139 -0.000004313 -0.000003205 6 1 0.000006630 0.000014161 0.000037348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466429 RMS 0.000147040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277187 RMS 0.000091151 Search for a local minimum. Step number 7 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -5.57D-07 DEPred=-3.82D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 3.46D-02 DXMaxT set to 3.96D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08364 R2 -0.01608 0.55523 R3 0.14276 -0.00803 0.37337 R4 0.00849 -0.00282 0.02167 0.53350 R5 0.00844 -0.00535 0.02329 -0.01352 0.53114 R6 -0.05579 0.00265 -0.13847 -0.00976 -0.01020 A1 0.01334 0.02358 0.02566 0.00407 0.00492 A2 0.02174 -0.00107 0.04455 0.03146 0.03171 A3 -0.01308 -0.00090 -0.02550 -0.01345 -0.01297 A4 -0.01375 -0.00031 -0.02839 -0.01362 -0.01326 A5 -0.03307 0.00191 -0.08762 -0.00481 -0.00520 A6 0.00088 -0.00002 0.00200 -0.00022 -0.00035 D1 -0.00898 0.00144 -0.02133 -0.00395 -0.00431 D2 0.00931 -0.00151 0.02225 0.00411 0.00452 D3 -0.00261 0.00170 -0.00907 0.00249 0.00203 R6 A1 A2 A3 A4 R6 0.06036 A1 -0.00850 0.16080 A2 -0.02233 0.00222 0.11505 A3 0.01456 -0.00407 -0.05251 0.02970 A4 0.01526 -0.00335 -0.05131 0.02732 0.02726 A5 0.03608 -0.00589 -0.00600 0.00509 0.00603 A6 -0.00072 0.00024 0.00118 -0.00125 -0.00025 D1 0.00915 -0.00000 -0.01888 0.00894 0.00911 D2 -0.00955 -0.00003 0.01899 -0.00882 -0.00933 D3 0.00221 0.00156 0.00217 -0.00288 -0.00198 A5 A6 D1 D2 D3 A5 0.02474 A6 -0.00041 0.00134 D1 0.00427 -0.00038 0.00499 D2 -0.00458 0.00025 -0.00501 0.00522 D3 0.00204 -0.00010 0.00112 -0.00116 0.00271 ITU= 0 1 0 0 -1 1 0 Eigenvalues --- 0.00007 0.00039 0.00041 0.00184 0.00207 Eigenvalues --- 0.14789 0.15733 0.42061 0.54085 0.54609 Eigenvalues --- 0.560511000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.66D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.71994 0.65747 -0.15020 0.13134 -0.08790 A6 A5 R6 A2 R3 1 -0.04075 0.01241 -0.00751 0.00088 -0.00031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-4.59930998D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.31667 0.91519 -0.28607 0.05421 Iteration 1 RMS(Cart)= 0.00128745 RMS(Int)= 0.00057232 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00057231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057231 Iteration 1 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000455 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.03445 -0.00028 -0.00000 0.00000 -0.00000 10.03444 R2 1.81993 0.00000 0.00001 -0.00000 0.00000 1.81993 R3 1.82115 -0.00009 0.00043 -0.00049 0.00000 1.82115 R4 1.82008 -0.00004 0.00004 -0.00004 -0.00000 1.82008 R5 1.82009 -0.00004 0.00004 -0.00005 -0.00000 1.82008 R6 8.34525 -0.00014 0.00163 -0.00087 0.00080 8.34605 A1 1.83138 0.00001 0.00003 -0.00002 0.00001 1.83139 A2 1.83728 -0.00008 -0.00274 0.00133 -0.00013 1.83714 A3 2.19060 0.00004 0.00209 -0.00352 -0.00020 2.19040 A4 2.18848 0.00003 -0.00206 0.00248 0.00165 2.19013 A5 2.71967 -0.00008 -0.00337 0.00215 -0.00128 2.71839 A6 3.14407 -0.00000 -0.00165 0.00010 -0.00155 3.14252 D1 1.73844 0.00001 -0.00252 0.00180 -0.00035 1.73808 D2 -1.73977 -0.00001 0.00228 0.00239 0.00430 -1.73547 D3 2.77217 -0.00002 0.00344 -0.00009 0.00336 2.77553 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001918 0.001800 NO RMS Displacement 0.001285 0.001200 NO Predicted change in Energy=-5.590208D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.203964 -0.340261 -1.417169 2 8 0 0.213589 0.345600 3.831768 3 1 0 0.972599 0.116434 4.378609 4 1 0 -0.320204 0.936352 4.373734 5 1 0 -0.706621 -1.129264 -1.188460 6 1 0 0.042560 0.050876 -0.571606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.310000 0.000000 3 H 5.931603 0.963145 0.000000 4 H 5.931089 0.963147 1.530892 0.000000 5 H 0.963067 5.312693 5.946748 5.945931 0.000000 6 H 0.963711 4.416539 5.037251 5.037068 1.527911 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.9511725 1.9653404 1.9642332 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2204005103 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= 78 RedAO= T EigKep= 2.99D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000626 -0.000463 -0.000438 Rot= 1.000000 0.000125 0.000030 0.000096 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920363575 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0032 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 0.000028579 0.000046007 0.000380668 2 8 -0.000051090 -0.000080757 -0.000454995 3 1 -0.000040727 0.000045313 0.000020258 4 1 0.000058867 -0.000018984 0.000019525 5 1 -0.000001967 -0.000003358 -0.000001941 6 1 0.000006337 0.000011780 0.000036486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454995 RMS 0.000144117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277612 RMS 0.000089749 Search for a local minimum. Step number 8 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= 5.19D-08 DEPred=-5.59D-08 R=-9.29D-01 Trust test=-9.29D-01 RLast= 6.11D-03 DXMaxT set to 1.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08075 R2 -0.01470 0.55532 R3 0.13258 -0.00440 0.33968 R4 0.00496 -0.00347 0.01240 0.53695 R5 0.00413 -0.00608 0.01199 -0.00966 0.53545 R6 -0.05259 0.00125 -0.12748 -0.00621 -0.00586 A1 0.01370 0.02421 0.02586 0.00155 0.00203 A2 0.02241 -0.00288 0.04686 0.04117 0.04243 A3 -0.01234 0.00011 -0.02376 -0.01832 -0.01841 A4 -0.01200 0.00060 -0.02386 -0.01833 -0.01850 A5 -0.02974 0.00098 -0.07710 -0.00241 -0.00230 A6 0.00135 -0.00027 0.00347 0.00064 0.00065 D1 -0.00804 0.00144 -0.01848 -0.00465 -0.00501 D2 0.00785 -0.00145 0.01797 0.00463 0.00502 D3 -0.00312 0.00157 -0.01030 0.00278 0.00240 R6 A1 A2 A3 A4 R6 0.05682 A1 -0.00878 0.16182 A2 -0.02313 -0.00182 0.14094 A3 0.01386 -0.00156 -0.06553 0.03585 A4 0.01349 -0.00066 -0.06417 0.03348 0.03332 A5 0.03253 -0.00573 -0.00671 0.00466 0.00486 A6 -0.00124 -0.00003 0.00277 -0.00202 -0.00113 D1 0.00816 0.00061 -0.02242 0.01057 0.01051 D2 -0.00802 -0.00071 0.02226 -0.01033 -0.01058 D3 0.00273 0.00126 0.00233 -0.00292 -0.00209 A5 A6 D1 D2 D3 A5 0.02156 A6 -0.00084 0.00135 D1 0.00344 -0.00072 0.00521 D2 -0.00337 0.00062 -0.00510 0.00517 D3 0.00232 -0.00009 0.00114 -0.00116 0.00275 ITU= -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00007 0.00019 0.00045 0.00177 0.00215 Eigenvalues --- 0.15426 0.17992 0.39800 0.54328 0.54657 Eigenvalues --- 0.561401000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.51D-05 Eigenvector: D2 D1 A4 A3 A6 1 0.70236 0.67863 0.14670 -0.14164 -0.05770 D3 A5 R6 A2 R4 1 -0.02408 -0.02202 0.01369 0.00050 0.00021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-9.38490314D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.44535 -2.00000 0.70213 -0.20394 0.05646 Iteration 1 RMS(Cart)= 0.00281798 RMS(Int)= 0.00060048 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00060043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060043 Iteration 1 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.03444 -0.00028 -0.00000 0.00000 -0.00000 10.03444 R2 1.81993 0.00000 0.00001 -0.00001 0.00000 1.81994 R3 1.82115 -0.00010 0.00017 -0.00022 0.00002 1.82117 R4 1.82008 -0.00003 0.00002 -0.00003 -0.00002 1.82006 R5 1.82008 -0.00003 0.00002 -0.00004 -0.00002 1.82006 R6 8.34605 -0.00014 0.00252 -0.00511 -0.00255 8.34350 A1 1.83139 0.00001 0.00006 -0.00002 0.00004 1.83143 A2 1.83714 -0.00007 -0.00238 0.00103 -0.00002 1.83712 A3 2.19040 0.00003 -0.00157 -0.00213 -0.00243 2.18797 A4 2.19013 0.00003 0.00047 -0.00179 -0.00003 2.19010 A5 2.71839 -0.00007 -0.00438 0.00853 0.00408 2.72247 A6 3.14252 -0.00000 -0.00422 0.00302 -0.00119 3.14133 D1 1.73808 0.00001 -0.00176 0.00532 0.00397 1.74206 D2 -1.73547 -0.00001 0.00148 -0.00627 -0.00520 -1.74067 D3 2.77553 -0.00002 0.00095 -0.00808 -0.00711 2.76842 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.006108 0.001800 NO RMS Displacement 0.002824 0.001200 NO Predicted change in Energy=-1.400804D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.203017 -0.339533 -1.416660 2 8 0 0.212124 0.344400 3.832720 3 1 0 0.973209 0.117072 4.377424 4 1 0 -0.319062 0.937786 4.374352 5 1 0 -0.706168 -1.129299 -1.191692 6 1 0 0.040874 0.049313 -0.569269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.309999 0.000000 3 H 5.929874 0.963136 0.000000 4 H 5.931343 0.963136 1.530864 0.000000 5 H 0.963069 5.315991 5.948849 5.950087 0.000000 6 H 0.963720 4.415190 5.034244 5.035705 1.527943 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.9780259 1.9653142 1.9642058 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2204127902 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= 78 RedAO= T EigKep= 2.99D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000481 0.000278 0.000964 Rot= 1.000000 -0.000119 0.000166 0.000065 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920363730 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0032 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 0.000029363 0.000047870 0.000386354 2 8 -0.000050326 -0.000083189 -0.000464324 3 1 -0.000032844 0.000041338 0.000024604 4 1 0.000050495 -0.000012441 0.000024129 5 1 -0.000000313 -0.000000605 -0.000000579 6 1 0.000003625 0.000007026 0.000029817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464324 RMS 0.000146269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280294 RMS 0.000089828 Search for a local minimum. Step number 9 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -1.55D-07 DEPred=-1.40D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.11D-02 DXMaxT set to 1.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08534 R2 -0.01179 0.55542 R3 0.14430 0.00380 0.36880 R4 -0.00760 -0.00401 -0.02278 0.53954 R5 -0.01014 -0.00677 -0.02801 -0.00636 0.53961 R6 -0.05717 -0.00174 -0.13900 0.00658 0.00869 A1 0.01938 0.02482 0.04158 -0.00131 -0.00134 A2 0.00441 -0.00027 -0.00463 0.03065 0.03113 A3 -0.00427 -0.00105 -0.00040 -0.01348 -0.01319 A4 -0.00380 -0.00061 0.00002 -0.01336 -0.01313 A5 -0.03273 -0.00122 -0.08414 0.00693 0.00837 A6 -0.00054 -0.00026 -0.00173 0.00062 0.00069 D1 -0.00611 0.00051 -0.01258 -0.00076 -0.00068 D2 0.00601 -0.00052 0.01227 0.00074 0.00069 D3 -0.00441 0.00098 -0.01363 0.00518 0.00516 R6 A1 A2 A3 A4 R6 0.06130 A1 -0.01454 0.16372 A2 -0.00473 -0.00025 0.09933 A3 0.00547 -0.00215 -0.04736 0.02753 A4 0.00491 -0.00133 -0.04549 0.02490 0.02440 A5 0.03534 -0.00987 0.00677 -0.00169 -0.00173 A6 0.00064 -0.00035 0.00082 -0.00116 -0.00027 D1 0.00611 -0.00065 -0.01287 0.00631 0.00612 D2 -0.00605 0.00057 0.01284 -0.00612 -0.00622 D3 0.00402 0.00007 0.00514 -0.00414 -0.00339 A5 A6 D1 D2 D3 A5 0.02303 A6 0.00046 0.00131 D1 0.00179 -0.00010 0.00337 D2 -0.00173 0.00001 -0.00328 0.00337 D3 0.00315 0.00019 0.00092 -0.00092 0.00306 ITU= 0 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00007 0.00011 0.00051 0.00146 0.00175 Eigenvalues --- 0.14268 0.15502 0.41280 0.54414 0.54577 Eigenvalues --- 0.564011000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.55D-05 Eigenvector: D1 D2 A3 D3 A4 1 0.73950 0.63091 -0.15004 -0.12025 0.11927 A6 A5 R6 R3 R4 1 -0.04587 0.03627 -0.02187 -0.00056 0.00035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.83743548D-06. DIIS inversion failure, remove point 6. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.62556 0.00000 0.00000 -2.00000 0.37444 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.04584486 RMS(Int)= 0.00225040 Iteration 2 RMS(Cart)= 0.00174518 RMS(Int)= 0.00107198 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00107198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107198 Iteration 1 RMS(Cart)= 0.00027475 RMS(Int)= 0.00016909 Iteration 2 RMS(Cart)= 0.00008648 RMS(Int)= 0.00018644 Iteration 3 RMS(Cart)= 0.00002722 RMS(Int)= 0.00019812 Iteration 4 RMS(Cart)= 0.00000857 RMS(Int)= 0.00020229 Iteration 5 RMS(Cart)= 0.00000270 RMS(Int)= 0.00020364 Iteration 6 RMS(Cart)= 0.00000085 RMS(Int)= 0.00020407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.03444 -0.00028 0.00000 0.00000 -0.00000 10.03444 R2 1.81994 0.00000 -0.00001 -0.00000 -0.00002 1.81992 R3 1.82117 -0.00010 -0.00040 0.00062 0.00183 1.82300 R4 1.82006 -0.00002 -0.00002 -0.00001 -0.00003 1.82004 R5 1.82006 -0.00002 -0.00001 -0.00002 -0.00003 1.82003 R6 8.34350 -0.00014 -0.00863 -0.03611 -0.04303 8.30047 A1 1.83143 0.00000 -0.00007 0.00045 0.00038 1.83181 A2 1.83712 -0.00007 0.00217 -0.00304 -0.00292 1.83420 A3 2.18797 0.00003 -0.00963 -0.00851 -0.02020 2.16777 A4 2.19010 0.00003 -0.00853 -0.01159 -0.02204 2.16806 A5 2.72247 -0.00007 0.01455 0.05749 0.07303 2.79550 A6 3.14133 -0.00000 0.00590 -0.00715 -0.00124 3.14008 D1 1.74206 0.00001 0.03618 0.03470 0.07042 1.81247 D2 -1.74067 -0.00001 -0.01935 -0.05509 -0.07397 -1.81464 D3 2.76842 -0.00001 -0.04398 -0.06208 -0.10566 2.66276 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.106934 0.001800 NO RMS Displacement 0.046391 0.001200 NO Predicted change in Energy=-2.583400D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.192861 -0.323421 -1.407118 2 8 0 0.197295 0.320753 3.849203 3 1 0 0.983953 0.135504 4.373088 4 1 0 -0.306145 0.956397 4.368917 5 1 0 -0.702342 -1.125096 -1.248279 6 1 0 0.018058 0.015600 -0.528936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.309999 0.000000 3 H 5.916611 0.963122 0.000000 4 H 5.917208 0.963119 1.529129 0.000000 5 H 0.963060 5.374398 6.002706 6.003540 0.000000 6 H 0.964690 4.392419 4.997716 4.997917 1.528928 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.4213098 1.9648332 1.9637333 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2159433546 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= 78 RedAO= T EigKep= 2.96D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.004932 0.007824 0.017234 Rot= 0.999995 -0.002575 0.001613 -0.000029 Ang= -0.35 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920362649 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0032 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 0.000243190 0.000393371 0.001220701 2 8 0.000027765 0.000038365 -0.000238516 3 1 0.000127568 -0.000145444 -0.000091827 4 1 -0.000186790 0.000055679 -0.000091379 5 1 0.000000733 0.000000992 0.000030815 6 1 -0.000212466 -0.000342963 -0.000829794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220701 RMS 0.000387843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000783754 RMS 0.000267079 Search for a local minimum. Step number 10 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= 1.08D-06 DEPred=-2.58D-07 R=-4.18D+00 Trust test=-4.18D+00 RLast= 1.72D-01 DXMaxT set to 9.89D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.11806 R2 -0.01758 0.55537 R3 0.22416 -0.01120 0.56208 R4 0.00211 -0.00339 0.00371 0.53890 R5 0.00245 -0.00600 0.00605 -0.00756 0.53769 R6 -0.09074 0.00409 -0.22079 -0.00298 -0.00374 A1 0.01866 0.02339 0.03869 0.00189 0.00274 A2 -0.00511 -0.00011 -0.02634 0.03633 0.03692 A3 0.00043 -0.00106 0.01020 -0.01639 -0.01615 A4 -0.00274 -0.00056 0.00128 -0.01585 -0.01564 A5 -0.05166 0.00241 -0.12950 0.00036 -0.00004 A6 0.00016 -0.00019 0.00003 0.00057 0.00057 D1 -0.00722 0.00101 -0.01567 -0.00264 -0.00284 D2 0.00780 -0.00100 0.01715 0.00248 0.00268 D3 -0.00719 0.00154 -0.02010 0.00432 0.00402 R6 A1 A2 A3 A4 R6 0.09561 A1 -0.01394 0.16150 A2 0.00522 -0.00224 0.11771 A3 0.00040 -0.00100 -0.05677 0.03187 A4 0.00351 -0.00094 -0.05388 0.02871 0.02780 A5 0.05457 -0.00907 0.01133 -0.00409 -0.00192 A6 -0.00004 -0.00009 0.00177 -0.00161 -0.00065 D1 0.00718 -0.00021 -0.01519 0.00743 0.00740 D2 -0.00780 0.00030 0.01500 -0.00716 -0.00743 D3 0.00689 0.00021 0.00633 -0.00472 -0.00362 A5 A6 D1 D2 D3 A5 0.03342 A6 0.00007 0.00133 D1 0.00258 -0.00028 0.00388 D2 -0.00296 0.00017 -0.00382 0.00395 D3 0.00461 0.00015 0.00095 -0.00102 0.00326 ITU= -1 0 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00007 0.00020 0.00046 0.00136 0.00176 Eigenvalues --- 0.15659 0.16512 0.53857 0.54586 0.55781 Eigenvalues --- 0.639061000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.58D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.71692 0.66747 -0.13518 0.11714 -0.08338 A6 A5 R6 A2 R3 1 -0.03547 0.01591 -0.00758 -0.00074 -0.00055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-5.40252294D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.43435 0.56565 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03778773 RMS(Int)= 0.00128851 Iteration 2 RMS(Cart)= 0.00111957 RMS(Int)= 0.00007244 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00007244 Iteration 1 RMS(Cart)= 0.00003816 RMS(Int)= 0.00002237 Iteration 2 RMS(Cart)= 0.00001177 RMS(Int)= 0.00002464 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00002614 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00002666 Iteration 5 RMS(Cart)= 0.00000035 RMS(Int)= 0.00002683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.03444 -0.00057 0.00000 0.00000 0.00000 10.03445 R2 1.81992 0.00000 0.00001 0.00000 0.00001 1.81993 R3 1.82300 -0.00078 -0.00104 -0.00088 -0.00170 1.82130 R4 1.82004 0.00008 0.00002 0.00001 0.00002 1.82006 R5 1.82003 0.00009 0.00002 0.00001 0.00003 1.82006 R6 8.30047 0.00015 0.02434 0.01094 0.03551 8.33597 A1 1.83181 -0.00006 -0.00021 -0.00010 -0.00032 1.83150 A2 1.83420 0.00024 0.00165 0.00112 0.00276 1.83696 A3 2.16777 -0.00011 0.01143 0.00408 0.01550 2.18327 A4 2.16806 -0.00010 0.01247 0.00444 0.01690 2.18496 A5 2.79550 0.00007 -0.04131 -0.01970 -0.06087 2.73462 A6 3.14008 0.00000 0.00070 0.00053 0.00123 3.14132 D1 1.81247 -0.00003 -0.03983 -0.01132 -0.05115 1.76132 D2 -1.81464 0.00003 0.04184 0.01700 0.05885 -1.75579 D3 2.66276 0.00003 0.05977 0.01984 0.07960 2.74236 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.088633 0.001800 NO RMS Displacement 0.037779 0.001200 NO Predicted change in Energy=-2.430493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.200909 -0.336700 -1.414882 2 8 0 0.208500 0.338297 3.836104 3 1 0 0.975986 0.121737 4.376193 4 1 0 -0.316925 0.941265 4.372750 5 1 0 -0.706443 -1.128122 -1.201377 6 1 0 0.037750 0.043262 -0.561912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.310000 0.000000 3 H 5.927209 0.963135 0.000000 4 H 5.928182 0.963135 1.530770 0.000000 5 H 0.963067 5.325760 5.958356 5.958605 0.000000 6 H 0.963788 4.411207 5.027060 5.028229 1.528032 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.8979111 1.9652995 1.9641984 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2202625375 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= 78 RedAO= T EigKep= 2.98D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.004126 -0.007204 -0.013779 Rot= 0.999997 0.002002 -0.001241 0.000043 Ang= 0.27 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920364136 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0032 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 0.000045286 0.000073974 0.000442443 2 8 -0.000044329 -0.000072454 -0.000455945 3 1 -0.000024717 0.000029471 0.000019760 4 1 0.000036964 -0.000010096 0.000019355 5 1 0.000000082 -0.000000373 0.000001893 6 1 -0.000013287 -0.000020521 -0.000027506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455945 RMS 0.000153379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299938 RMS 0.000094900 Search for a local minimum. Step number 11 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -1.49D-06 DEPred=-2.43D-06 R= 6.12D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.6632D-01 4.0160D-01 Trust test= 6.12D-01 RLast= 1.34D-01 DXMaxT set to 1.66D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.10111 R2 -0.01603 0.55519 R3 0.18549 -0.00732 0.47425 R4 -0.00162 -0.00294 -0.00522 0.53738 R5 -0.00178 -0.00548 -0.00416 -0.00927 0.53578 R6 -0.07391 0.00242 -0.18220 0.00075 0.00055 A1 0.01696 0.02345 0.03531 0.00184 0.00271 A2 -0.00521 0.00001 -0.02427 0.03388 0.03436 A3 0.00145 -0.00113 0.01114 -0.01516 -0.01488 A4 -0.00126 -0.00067 0.00343 -0.01457 -0.01432 A5 -0.04410 0.00144 -0.11242 0.00232 0.00228 A6 0.00017 -0.00011 0.00007 0.00038 0.00032 D1 -0.00505 0.00089 -0.01108 -0.00212 -0.00230 D2 0.00565 -0.00090 0.01260 0.00196 0.00215 D3 -0.00739 0.00150 -0.02086 0.00444 0.00415 R6 A1 A2 A3 A4 R6 0.07868 A1 -0.01241 0.16113 A2 0.00446 -0.00198 0.11003 A3 -0.00019 -0.00090 -0.05286 0.02968 A4 0.00233 -0.00080 -0.05013 0.02659 0.02579 A5 0.04679 -0.00871 0.00954 -0.00356 -0.00172 A6 -0.00005 0.00001 0.00181 -0.00166 -0.00065 D1 0.00517 0.00012 -0.01426 0.00678 0.00675 D2 -0.00577 -0.00002 0.01411 -0.00651 -0.00681 D3 0.00706 0.00011 0.00592 -0.00453 -0.00338 A5 A6 D1 D2 D3 A5 0.02997 A6 0.00007 0.00134 D1 0.00190 -0.00030 0.00349 D2 -0.00227 0.00017 -0.00345 0.00360 D3 0.00488 0.00016 0.00100 -0.00110 0.00344 ITU= 1 -1 0 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00007 0.00020 0.00045 0.00138 0.00181 Eigenvalues --- 0.15458 0.15625 0.52732 0.54553 0.55105 Eigenvalues --- 0.559081000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.82D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.72666 0.64812 -0.15156 0.12702 -0.10236 A6 A5 R6 R3 R4 1 -0.04150 0.02149 -0.01153 -0.00144 0.00043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.10948691D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.20045 0.23613 -1.21943 1.30815 -0.52531 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01005873 RMS(Int)= 0.00014928 Iteration 2 RMS(Cart)= 0.00008395 RMS(Int)= 0.00011431 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011431 Iteration 1 RMS(Cart)= 0.00003506 RMS(Int)= 0.00002082 Iteration 2 RMS(Cart)= 0.00001088 RMS(Int)= 0.00002294 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00002434 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00002484 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00002499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.03445 -0.00030 -0.00000 0.00000 0.00000 10.03445 R2 1.81993 0.00000 -0.00001 0.00000 -0.00001 1.81993 R3 1.82130 -0.00015 0.00045 -0.00029 -0.00004 1.82125 R4 1.82006 -0.00002 0.00000 -0.00001 -0.00000 1.82006 R5 1.82006 -0.00002 0.00001 -0.00001 -0.00000 1.82006 R6 8.33597 -0.00012 -0.00926 0.00018 -0.00929 8.32669 A1 1.83150 -0.00000 0.00008 -0.00001 0.00006 1.83156 A2 1.83696 -0.00005 -0.00078 0.00015 -0.00042 1.83654 A3 2.18327 0.00002 -0.00392 -0.00015 -0.00388 2.17939 A4 2.18496 0.00002 -0.00534 0.00002 -0.00513 2.17983 A5 2.73462 -0.00006 0.01581 0.00016 0.01584 2.75046 A6 3.14132 -0.00000 -0.00017 0.00014 -0.00003 3.14128 D1 1.76132 0.00001 0.01720 -0.00000 0.01726 1.77858 D2 -1.75579 -0.00001 -0.01417 0.00004 -0.01419 -1.76998 D3 2.74236 -0.00001 -0.02284 0.00002 -0.02283 2.71953 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.023211 0.001800 NO RMS Displacement 0.010055 0.001200 NO Predicted change in Energy=-1.308506D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.198544 -0.333222 -1.412864 2 8 0 0.205560 0.332991 3.839656 3 1 0 0.978627 0.126355 4.375655 4 1 0 -0.314653 0.944834 4.371308 5 1 0 -0.706385 -1.126890 -1.213660 6 1 0 0.033353 0.035668 -0.553220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.310000 0.000000 3 H 5.924854 0.963134 0.000000 4 H 5.924825 0.963134 1.530523 0.000000 5 H 0.963064 5.338436 5.970790 5.969703 0.000000 6 H 0.963765 4.406293 5.019520 5.019827 1.528049 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.0095132 1.9651887 1.9640841 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2202955438 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= 78 RedAO= T EigKep= 2.97D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001332 0.001623 0.003684 Rot= 1.000000 -0.000569 0.000344 -0.000006 Ang= -0.08 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920364358 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0032 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 0.000034925 0.000058729 0.000422593 2 8 -0.000033588 -0.000054066 -0.000422970 3 1 -0.000002455 0.000002881 0.000002393 4 1 0.000004085 -0.000001162 0.000002451 5 1 0.000000211 -0.000000691 0.000000010 6 1 -0.000003177 -0.000005692 -0.000004477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422970 RMS 0.000142657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292501 RMS 0.000090976 Search for a local minimum. Step number 12 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -2.21D-07 DEPred=-1.31D-07 R= 1.69D+00 Trust test= 1.69D+00 RLast= 3.74D-02 DXMaxT set to 1.66D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08622 R2 -0.01620 0.55522 R3 0.14695 -0.00777 0.37460 R4 0.00113 -0.00287 0.00090 0.53688 R5 0.00124 -0.00543 0.00268 -0.00986 0.53510 R6 -0.06004 0.00257 -0.14636 -0.00199 -0.00244 A1 0.01278 0.02347 0.02439 0.00262 0.00353 A2 -0.00225 0.00030 -0.01954 0.03310 0.03332 A3 0.00067 -0.00125 0.01063 -0.01496 -0.01456 A4 -0.00151 -0.00071 0.00409 -0.01440 -0.01409 A5 -0.03529 0.00153 -0.08969 0.00108 0.00089 A6 0.00047 -0.00009 0.00077 0.00031 0.00023 D1 -0.00373 0.00089 -0.00705 -0.00225 -0.00244 D2 0.00416 -0.00092 0.00817 0.00208 0.00229 D3 -0.00511 0.00157 -0.01523 0.00431 0.00395 R6 A1 A2 A3 A4 R6 0.06566 A1 -0.00851 0.16010 A2 0.00125 -0.00093 0.10935 A3 0.00068 -0.00122 -0.05285 0.02964 A4 0.00266 -0.00087 -0.04962 0.02628 0.02531 A5 0.03852 -0.00620 0.00903 -0.00381 -0.00222 A6 -0.00035 0.00012 0.00197 -0.00172 -0.00070 D1 0.00397 0.00050 -0.01420 0.00666 0.00654 D2 -0.00440 -0.00049 0.01385 -0.00629 -0.00654 D3 0.00490 0.00082 0.00642 -0.00489 -0.00368 A5 A6 D1 D2 D3 A5 0.02474 A6 -0.00008 0.00134 D1 0.00082 -0.00033 0.00324 D2 -0.00110 0.00020 -0.00316 0.00330 D3 0.00366 0.00015 0.00067 -0.00080 0.00328 ITU= 0 1 -1 0 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00007 0.00012 0.00044 0.00131 0.00183 Eigenvalues --- 0.15375 0.15658 0.43203 0.53310 0.54579 Eigenvalues --- 0.558401000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.15D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.71334 0.65922 -0.16015 0.14232 -0.08872 A6 A5 R6 R3 R4 1 -0.04823 0.01904 -0.01013 -0.00090 0.00045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.74671333D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 0.84478 -0.34787 0.14572 0.35737 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00107725 RMS(Int)= 0.00010658 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00010657 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010657 Iteration 1 RMS(Cart)= 0.00002558 RMS(Int)= 0.00001521 Iteration 2 RMS(Cart)= 0.00000794 RMS(Int)= 0.00001676 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00001779 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.03445 -0.00029 -0.00000 0.00000 0.00000 10.03445 R2 1.81993 0.00000 -0.00000 -0.00000 -0.00000 1.81993 R3 1.82125 -0.00013 0.00021 -0.00016 -0.00010 1.82116 R4 1.82006 -0.00000 -0.00000 0.00000 0.00000 1.82006 R5 1.82006 -0.00000 -0.00000 0.00001 0.00000 1.82006 R6 8.32669 -0.00013 -0.00104 0.00031 -0.00088 8.32580 A1 1.83156 0.00000 0.00001 -0.00001 0.00001 1.83157 A2 1.83654 -0.00001 -0.00028 0.00014 0.00007 1.83661 A3 2.17939 0.00000 0.00003 0.00016 0.00039 2.17978 A4 2.17983 0.00000 0.00017 -0.00039 -0.00003 2.17981 A5 2.75046 -0.00007 0.00207 -0.00027 0.00170 2.75216 A6 3.14128 0.00000 -0.00017 0.00034 0.00016 3.14145 D1 1.77858 -0.00000 -0.00211 -0.00022 -0.00228 1.77630 D2 -1.76998 0.00000 -0.00097 -0.00041 -0.00143 -1.77142 D3 2.71953 -0.00000 0.00126 -0.00014 0.00110 2.72063 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002322 0.001800 NO RMS Displacement 0.001058 0.001200 YES Predicted change in Energy=-1.325606D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.198641 -0.332762 -1.412773 2 8 0 0.205736 0.333325 3.839742 3 1 0 0.978427 0.125897 4.375980 4 1 0 -0.314294 0.945336 4.371382 5 1 0 -0.705710 -1.127252 -1.214888 6 1 0 0.032442 0.035194 -0.552568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.310001 0.000000 3 H 5.924991 0.963135 0.000000 4 H 5.924809 0.963135 1.530565 0.000000 5 H 0.963064 5.339785 5.971977 5.971201 0.000000 6 H 0.963714 4.405825 5.019332 5.019349 1.528011 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.0991690 1.9651430 1.9640323 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2203822118 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= 78 RedAO= T EigKep= 2.97D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000061 0.000592 0.000117 Rot= 1.000000 -0.000013 -0.000023 -0.000034 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920364364 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0032 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 0.000021277 0.000036360 0.000378535 2 8 -0.000035124 -0.000056751 -0.000427516 3 1 -0.000006933 0.000007510 0.000004663 4 1 0.000009982 -0.000003355 0.000004669 5 1 -0.000000017 -0.000000651 -0.000001960 6 1 0.000010816 0.000016887 0.000041609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427516 RMS 0.000136358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277121 RMS 0.000086739 Search for a local minimum. Step number 13 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -6.02D-09 DEPred=-1.33D-09 R= 4.54D+00 Trust test= 4.54D+00 RLast= 3.51D-03 DXMaxT set to 1.66D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08899 R2 -0.01568 0.55516 R3 0.14407 -0.00608 0.33965 R4 0.00409 -0.00300 0.01137 0.53467 R5 0.00410 -0.00552 0.01287 -0.01209 0.53283 R6 -0.06248 0.00196 -0.14253 -0.00505 -0.00537 A1 0.01466 0.02353 0.02705 0.00327 0.00419 A2 0.00794 -0.00052 0.01467 0.02672 0.02718 A3 -0.00591 -0.00081 -0.01028 -0.01173 -0.01145 A4 -0.00681 -0.00033 -0.01267 -0.01180 -0.01159 A5 -0.03302 0.00095 -0.07621 -0.00219 -0.00225 A6 0.00069 -0.00007 0.00146 0.00018 0.00008 D1 -0.00562 0.00102 -0.01242 -0.00163 -0.00186 D2 0.00599 -0.00104 0.01314 0.00154 0.00179 D3 -0.00316 0.00145 -0.00839 0.00315 0.00280 R6 A1 A2 A3 A4 R6 0.06760 A1 -0.01043 0.16076 A2 -0.00938 0.00080 0.08759 A3 0.00744 -0.00239 -0.04225 0.02425 A4 0.00805 -0.00177 -0.04110 0.02196 0.02189 A5 0.03584 -0.00667 -0.00191 0.00257 0.00285 A6 -0.00057 0.00019 0.00181 -0.00162 -0.00060 D1 0.00592 0.00016 -0.01202 0.00562 0.00574 D2 -0.00624 -0.00016 0.01212 -0.00548 -0.00595 D3 0.00288 0.00114 0.00275 -0.00292 -0.00207 A5 A6 D1 D2 D3 A5 0.01984 A6 -0.00027 0.00133 D1 0.00239 -0.00031 0.00308 D2 -0.00250 0.00018 -0.00308 0.00329 D3 0.00153 0.00010 0.00110 -0.00118 0.00258 ITU= 0 0 1 -1 0 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00007 0.00012 0.00043 0.00065 0.00183 Eigenvalues --- 0.12501 0.15593 0.39898 0.52886 0.54572 Eigenvalues --- 0.558271000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.26D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.69225 0.68475 -0.15134 0.14544 -0.06091 A5 A6 R6 R3 R4 1 -0.04263 -0.04101 0.02519 -0.00071 0.00050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.80561351D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.53603 -1.30584 -0.28441 0.05422 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00558347 RMS(Int)= 0.00002829 Iteration 2 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000887 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000887 Iteration 1 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.03445 -0.00028 0.00000 0.00000 -0.00000 10.03445 R2 1.81993 0.00000 -0.00000 0.00000 -0.00000 1.81992 R3 1.82116 -0.00009 -0.00007 0.00013 0.00008 1.82124 R4 1.82006 -0.00000 0.00000 -0.00000 -0.00000 1.82006 R5 1.82006 -0.00000 0.00000 -0.00001 -0.00000 1.82006 R6 8.32580 -0.00015 -0.00542 -0.00017 -0.00557 8.32024 A1 1.83157 0.00000 0.00004 0.00002 0.00006 1.83162 A2 1.83661 -0.00001 -0.00014 -0.00001 -0.00015 1.83646 A3 2.17978 0.00001 -0.00113 -0.00029 -0.00142 2.17836 A4 2.17981 0.00000 -0.00214 0.00036 -0.00178 2.17802 A5 2.75216 -0.00008 0.00955 0.00009 0.00965 2.76181 A6 3.14145 0.00000 0.00018 -0.00028 -0.00010 3.14134 D1 1.77630 -0.00000 0.00325 0.00004 0.00329 1.77959 D2 -1.77142 0.00000 -0.00866 0.00018 -0.00848 -1.77990 D3 2.72063 -0.00001 -0.00788 0.00003 -0.00785 2.71278 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.013897 0.001800 NO RMS Displacement 0.005591 0.001200 NO Predicted change in Energy=-2.790510D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.197699 -0.330605 -1.411745 2 8 0 0.204624 0.331775 3.841395 3 1 0 0.979167 0.126959 4.375961 4 1 0 -0.312587 0.947746 4.371204 5 1 0 -0.704442 -1.127341 -1.222243 6 1 0 0.028895 0.031204 -0.547697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.310000 0.000000 3 H 5.923843 0.963133 0.000000 4 H 5.923672 0.963133 1.530471 0.000000 5 H 0.963062 5.347509 5.978937 5.978811 0.000000 6 H 0.963759 4.402880 5.015435 5.015201 1.528078 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.2984842 1.9650207 1.9638982 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2199366400 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= 78 RedAO= T EigKep= 2.97D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000529 0.001630 0.001773 Rot= 1.000000 -0.000246 0.000128 -0.000035 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920364391 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0032 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 0.000030664 0.000050782 0.000415129 2 8 -0.000031305 -0.000051839 -0.000416678 3 1 0.000002497 -0.000002239 -0.000001157 4 1 -0.000003358 0.000001317 -0.000001029 5 1 0.000000167 0.000000147 -0.000000205 6 1 0.000001334 0.000001833 0.000003940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416678 RMS 0.000140077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290228 RMS 0.000090319 Search for a local minimum. Step number 14 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -2.74D-08 DEPred=-2.79D-08 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.65D-02 DXMaxT set to 1.66D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07140 R2 -0.01597 0.55515 R3 0.10649 -0.00694 0.26066 R4 0.00054 -0.00312 0.00336 0.53329 R5 0.00073 -0.00563 0.00533 -0.01341 0.53155 R6 -0.04521 0.00226 -0.10594 -0.00153 -0.00203 A1 0.01008 0.02348 0.01684 0.00254 0.00352 A2 -0.00508 -0.00102 -0.01617 0.02264 0.02341 A3 0.00178 -0.00054 0.00775 -0.00958 -0.00946 A4 -0.00002 -0.00007 0.00314 -0.00998 -0.00992 A5 -0.02469 0.00113 -0.05894 -0.00042 -0.00059 A6 0.00030 -0.00009 0.00069 -0.00008 -0.00018 D1 -0.00246 0.00115 -0.00509 -0.00103 -0.00134 D2 0.00292 -0.00116 0.00602 0.00107 0.00139 D3 -0.00317 0.00148 -0.00876 0.00320 0.00284 R6 A1 A2 A3 A4 R6 0.05049 A1 -0.00592 0.15965 A2 0.00382 -0.00219 0.07496 A3 -0.00041 -0.00060 -0.03561 0.02048 A4 0.00111 -0.00014 -0.03544 0.01874 0.01916 A5 0.02769 -0.00444 0.00513 -0.00157 -0.00081 A6 -0.00017 0.00010 0.00115 -0.00122 -0.00026 D1 0.00274 0.00099 -0.00989 0.00438 0.00470 D2 -0.00316 -0.00097 0.01050 -0.00450 -0.00515 D3 0.00296 0.00125 0.00300 -0.00309 -0.00220 A5 A6 D1 D2 D3 A5 0.01609 A6 -0.00011 0.00129 D1 0.00069 -0.00019 0.00264 D2 -0.00084 0.00007 -0.00272 0.00301 D3 0.00164 0.00007 0.00102 -0.00108 0.00267 ITU= 0 0 0 1 -1 0 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00007 0.00013 0.00040 0.00074 0.00178 Eigenvalues --- 0.10835 0.15601 0.30423 0.52156 0.54568 Eigenvalues --- 0.557951000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.15D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.71905 0.65858 -0.14841 0.12928 -0.09534 A6 A5 R6 A2 R3 1 -0.03678 -0.00573 0.00435 -0.00290 -0.00118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.99474265D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88610 0.05854 0.05536 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00063477 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.03445 -0.00029 0.00000 0.00000 0.00000 10.03445 R2 1.81992 -0.00000 0.00000 -0.00000 0.00000 1.81992 R3 1.82124 -0.00012 -0.00000 0.00001 0.00001 1.82125 R4 1.82006 0.00000 0.00000 0.00000 0.00000 1.82006 R5 1.82006 0.00000 0.00000 0.00000 0.00000 1.82006 R6 8.32024 -0.00013 0.00068 -0.00011 0.00057 8.32081 A1 1.83162 0.00000 -0.00001 0.00000 -0.00000 1.83162 A2 1.83646 0.00000 0.00001 0.00002 0.00003 1.83649 A3 2.17836 -0.00000 0.00014 -0.00001 0.00014 2.17850 A4 2.17802 -0.00000 0.00020 0.00004 0.00024 2.17827 A5 2.76181 -0.00007 -0.00119 0.00017 -0.00103 2.76078 A6 3.14134 0.00000 0.00000 0.00016 0.00016 3.14150 D1 1.77959 -0.00000 -0.00025 0.00011 -0.00013 1.77946 D2 -1.77990 0.00000 0.00105 0.00021 0.00126 -1.77864 D3 2.71278 -0.00000 0.00083 0.00011 0.00094 2.71372 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001479 0.001800 YES RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-2.105271D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.31 -DE/DX = -0.0003 ! ! R2 R(1,5) 0.9631 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.4029 -DE/DX = -0.0001 ! ! A1 A(5,1,6) 104.9442 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2213 -DE/DX = 0.0 ! ! A3 A(3,2,6) 124.8109 -DE/DX = 0.0 ! ! A4 A(4,2,6) 124.7916 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 158.2401 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 179.9858 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 101.963 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -101.9808 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 155.4308 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01364071 RMS(Int)= 0.00817047 Iteration 2 RMS(Cart)= 0.00006721 RMS(Int)= 0.00817040 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00817040 Iteration 1 RMS(Cart)= 0.00423545 RMS(Int)= 0.00254784 Iteration 2 RMS(Cart)= 0.00131929 RMS(Int)= 0.00280809 Iteration 3 RMS(Cart)= 0.00041146 RMS(Int)= 0.00298167 Iteration 4 RMS(Cart)= 0.00012838 RMS(Int)= 0.00304294 Iteration 5 RMS(Cart)= 0.00004006 RMS(Int)= 0.00306269 Iteration 6 RMS(Cart)= 0.00001250 RMS(Int)= 0.00306891 Iteration 7 RMS(Cart)= 0.00000390 RMS(Int)= 0.00307086 Iteration 8 RMS(Cart)= 0.00000122 RMS(Int)= 0.00307147 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00307166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.198757 -0.332475 -1.427383 2 8 0 0.206685 0.335161 3.855181 3 1 0 0.981528 0.130620 4.389417 4 1 0 -0.310566 0.951185 4.384891 5 1 0 -0.706819 -1.130767 -1.248217 6 1 0 0.025887 0.026014 -0.547014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.340000 0.000000 3 H 5.953376 0.963134 0.000000 4 H 5.953387 0.963134 1.530639 0.000000 5 H 0.963066 5.387773 6.018682 6.018592 0.000000 6 H 0.976744 4.416739 5.029170 5.029198 1.538403 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.6428321 1.9432677 1.9421412 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.1055253102 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000408 0.000528 -0.001224 Rot= 1.000000 0.000095 -0.000051 0.000009 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920184573 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 0.003124126 0.004978959 0.011139277 2 8 -0.000037175 -0.000061216 -0.000438053 3 1 -0.000013827 0.000015089 0.000011614 4 1 0.000019265 -0.000006098 0.000011624 5 1 -0.000026122 -0.000038713 0.000401639 6 1 -0.003066266 -0.004888021 -0.011126100 ------------------------------------------------------------------- Cartesian Forces: Max 0.011139277 RMS 0.004190466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009072378 RMS 0.002779104 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 0.07140 R2 -0.01597 0.55515 R3 0.10649 -0.00694 0.26066 R4 0.00054 -0.00312 0.00336 0.53329 R5 0.00073 -0.00563 0.00533 -0.01341 0.53155 R6 -0.04521 0.00226 -0.10594 -0.00153 -0.00203 A1 0.01008 0.02348 0.01684 0.00254 0.00352 A2 -0.00508 -0.00102 -0.01617 0.02264 0.02341 A3 0.00178 -0.00054 0.00775 -0.00958 -0.00946 A4 -0.00002 -0.00007 0.00314 -0.00998 -0.00992 A5 -0.02469 0.00113 -0.05894 -0.00042 -0.00059 A6 0.00030 -0.00009 0.00069 -0.00008 -0.00018 D1 -0.00246 0.00115 -0.00509 -0.00103 -0.00134 D2 0.00292 -0.00116 0.00602 0.00107 0.00139 D3 -0.00317 0.00148 -0.00876 0.00320 0.00284 R6 A1 A2 A3 A4 R6 0.05049 A1 -0.00592 0.15965 A2 0.00382 -0.00219 0.07496 A3 -0.00041 -0.00060 -0.03561 0.02048 A4 0.00111 -0.00014 -0.03544 0.01874 0.01916 A5 0.02769 -0.00444 0.00513 -0.00157 -0.00081 A6 -0.00017 0.00010 0.00115 -0.00122 -0.00026 D1 0.00274 0.00099 -0.00989 0.00438 0.00470 D2 -0.00316 -0.00097 0.01050 -0.00450 -0.00515 D3 0.00296 0.00125 0.00300 -0.00309 -0.00220 A5 A6 D1 D2 D3 A5 0.01609 A6 -0.00011 0.00129 D1 0.00069 -0.00019 0.00264 D2 -0.00084 0.00007 -0.00272 0.00301 D3 0.00164 0.00007 0.00102 -0.00108 0.00267 ITU= 0 Eigenvalues --- 0.00007 0.00013 0.00040 0.00074 0.00178 Eigenvalues --- 0.10835 0.15601 0.30360 0.52156 0.54568 Eigenvalues --- 0.557951000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.18781031D-04 EMin= 7.15180370D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04990698 RMS(Int)= 0.00197662 Iteration 2 RMS(Cart)= 0.00176623 RMS(Int)= 0.00051918 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00051917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051917 Iteration 1 RMS(Cart)= 0.00027630 RMS(Int)= 0.00015842 Iteration 2 RMS(Cart)= 0.00008432 RMS(Int)= 0.00017440 Iteration 3 RMS(Cart)= 0.00002573 RMS(Int)= 0.00018483 Iteration 4 RMS(Cart)= 0.00000785 RMS(Int)= 0.00018842 Iteration 5 RMS(Cart)= 0.00000240 RMS(Int)= 0.00018955 Iteration 6 RMS(Cart)= 0.00000073 RMS(Int)= 0.00018990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.09114 -0.00403 0.00000 0.00000 -0.00000 10.09114 R2 1.81993 0.00012 0.00000 -0.00012 -0.00012 1.81981 R3 1.84578 -0.00907 0.00000 -0.02537 -0.02387 1.82191 R4 1.82006 -0.00001 0.00000 0.00041 0.00041 1.82047 R5 1.82006 -0.00001 0.00000 0.00054 0.00054 1.82060 R6 8.34643 0.00360 0.00000 0.06160 0.06319 8.40962 A1 1.83162 -0.00070 0.00000 -0.00130 -0.00129 1.83033 A2 1.83674 0.00006 0.00000 -0.00425 -0.00428 1.83247 A3 2.17843 -0.00001 0.00000 0.04311 0.04307 2.22150 A4 2.17847 0.00008 0.00000 -0.02652 -0.02654 2.15193 A5 2.77476 0.00191 0.00000 -0.06802 -0.06700 2.70775 A6 3.14151 0.00000 0.00000 0.04162 0.04156 3.18307 D1 1.78020 0.00025 0.00000 0.01550 0.01553 1.79573 D2 -1.77938 -0.00025 0.00000 0.06432 0.06429 -1.71510 D3 2.71457 0.00029 0.00000 0.04023 0.04029 2.75486 Item Value Threshold Converged? Maximum Force 0.007326 0.000450 NO RMS Force 0.002567 0.000300 NO Maximum Displacement 0.100252 0.001800 NO RMS Displacement 0.049733 0.001200 NO Predicted change in Energy=-1.615826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.215391 -0.338386 -1.432033 2 8 0 0.225856 0.330041 3.847560 3 1 0 0.979656 0.143748 4.417761 4 1 0 -0.332124 0.926176 4.358896 5 1 0 -0.725549 -1.120056 -1.195166 6 1 0 0.065510 0.038215 -0.590144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.340000 0.000000 3 H 5.990048 0.963352 0.000000 4 H 5.928541 0.963422 1.528537 0.000000 5 H 0.963003 5.332640 6.000823 5.932070 0.000000 6 H 0.964111 4.450179 5.091749 5.043767 1.527553 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.2523893 1.9440266 1.9428708 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.1627061740 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= 78 RedAO= T EigKep= 2.98D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.011423 -0.006766 -0.008055 Rot= 0.999994 -0.000116 -0.002626 -0.002117 Ang= -0.39 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920337300 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0032 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 0.000186092 0.000235235 0.000806942 2 8 0.000025474 0.000222710 0.000229759 3 1 0.000053096 -0.000180094 -0.000303297 4 1 -0.000112399 -0.000091198 -0.000330809 5 1 -0.000071179 -0.000107215 -0.000056021 6 1 -0.000081083 -0.000079438 -0.000346574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806942 RMS 0.000263995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404979 RMS 0.000202281 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= -1.53D-04 DEPred=-1.62D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.7972D-01 4.1739D-01 Trust test= 9.45D-01 RLast= 1.39D-01 DXMaxT set to 2.80D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07074 R2 -0.01471 0.55511 R3 0.10426 -0.00391 0.25377 R4 -0.00064 -0.00311 0.00054 0.53332 R5 -0.00117 -0.00563 0.00079 -0.01336 0.53163 R6 -0.04266 0.00095 -0.09920 -0.00035 -0.00013 A1 0.01188 0.02371 0.02100 0.00226 0.00307 A2 0.00001 -0.00106 -0.00404 0.02254 0.02323 A3 -0.00028 -0.00054 0.00284 -0.00952 -0.00935 A4 -0.00140 -0.00011 -0.00012 -0.00990 -0.00979 A5 -0.02258 0.00041 -0.05353 0.00020 0.00040 A6 -0.00009 -0.00008 -0.00023 -0.00008 -0.00017 D1 -0.00304 0.00106 -0.00643 -0.00093 -0.00118 D2 0.00306 -0.00106 0.00630 0.00098 0.00124 D3 -0.00325 0.00139 -0.00891 0.00328 0.00298 R6 A1 A2 A3 A4 R6 0.04601 A1 -0.00735 0.16045 A2 -0.00128 -0.00104 0.07532 A3 0.00162 -0.00110 -0.03584 0.02061 A4 0.00241 -0.00054 -0.03575 0.01889 0.01931 A5 0.02453 -0.00504 0.00244 -0.00051 -0.00016 A6 0.00022 0.00002 0.00113 -0.00120 -0.00024 D1 0.00318 0.00072 -0.01030 0.00456 0.00484 D2 -0.00315 -0.00079 0.01090 -0.00467 -0.00526 D3 0.00291 0.00109 0.00263 -0.00294 -0.00209 A5 A6 D1 D2 D3 A5 0.01399 A6 0.00010 0.00129 D1 0.00086 -0.00016 0.00273 D2 -0.00077 0.00004 -0.00278 0.00304 D3 0.00155 0.00010 0.00107 -0.00110 0.00268 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00013 0.00041 0.00077 0.00179 Eigenvalues --- 0.11058 0.15536 0.29271 0.52155 0.54568 Eigenvalues --- 0.557791000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.07687206D-06 EMin= 7.09640312D-05 Quartic linear search produced a step of 0.00472. Iteration 1 RMS(Cart)= 0.04889291 RMS(Int)= 0.00206664 Iteration 2 RMS(Cart)= 0.00193561 RMS(Int)= 0.00062194 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00062193 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062193 Iteration 1 RMS(Cart)= 0.00029444 RMS(Int)= 0.00017742 Iteration 2 RMS(Cart)= 0.00009190 RMS(Int)= 0.00019554 Iteration 3 RMS(Cart)= 0.00002869 RMS(Int)= 0.00020764 Iteration 4 RMS(Cart)= 0.00000896 RMS(Int)= 0.00021191 Iteration 5 RMS(Cart)= 0.00000280 RMS(Int)= 0.00021329 Iteration 6 RMS(Cart)= 0.00000087 RMS(Int)= 0.00021373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.09114 -0.00038 -0.00000 0.00000 -0.00000 10.09114 R2 1.81981 0.00011 -0.00000 0.00010 0.00010 1.81991 R3 1.82191 -0.00039 -0.00011 -0.00296 -0.00138 1.82052 R4 1.82047 -0.00010 0.00000 -0.00037 -0.00036 1.82011 R5 1.82060 -0.00017 0.00000 -0.00050 -0.00049 1.82011 R6 8.40962 -0.00003 0.00030 -0.03831 -0.03622 8.37340 A1 1.83033 0.00016 -0.00001 0.00139 0.00138 1.83171 A2 1.83247 0.00040 -0.00002 0.00459 0.00416 1.83662 A3 2.22150 -0.00021 0.00020 -0.05171 -0.05177 2.16972 A4 2.15193 -0.00017 -0.00013 0.02520 0.02470 2.17663 A5 2.70775 0.00002 -0.00032 0.06123 0.06199 2.76974 A6 3.18307 -0.00002 0.00020 -0.05473 -0.05452 3.12855 D1 1.79573 -0.00005 0.00007 0.00259 0.00227 1.79800 D2 -1.71510 0.00004 0.00030 -0.07613 -0.07543 -1.79053 D3 2.75486 0.00002 0.00019 -0.06555 -0.06569 2.68917 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.089445 0.001800 NO RMS Displacement 0.049673 0.001200 NO Predicted change in Energy=-4.396128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.194232 -0.333636 -1.424730 2 8 0 0.201224 0.329831 3.859115 3 1 0 0.982997 0.131759 4.385683 4 1 0 -0.308096 0.953857 4.387192 5 1 0 -0.705888 -1.128921 -1.242499 6 1 0 0.021954 0.026848 -0.557887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.339999 0.000000 3 H 5.946710 0.963159 0.000000 4 H 5.953910 0.963162 1.530611 0.000000 5 H 0.963056 5.383054 6.009832 6.015781 0.000000 6 H 0.963380 4.431010 5.037212 5.042032 1.527825 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.9439564 1.9433390 1.9422622 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.1659106659 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= 78 RedAO= T EigKep= 2.97D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.014446 0.003412 0.012485 Rot= 0.999991 -0.000084 0.003359 0.002723 Ang= -0.50 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920340360 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0032 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 -0.000068280 -0.000089382 0.000092602 2 8 -0.000029203 -0.000037046 -0.000400773 3 1 -0.000029493 0.000011736 -0.000004033 4 1 0.000026302 -0.000024398 -0.000004092 5 1 0.000000173 -0.000006678 -0.000012630 6 1 0.000100501 0.000145769 0.000328925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400773 RMS 0.000134607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238821 RMS 0.000092937 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.06D-06 DEPred=-4.40D-06 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 4.7043D-01 4.3937D-01 Trust test= 6.96D-01 RLast= 1.46D-01 DXMaxT set to 4.39D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07735 R2 -0.01666 0.55490 R3 0.12049 -0.00826 0.29333 R4 0.00015 -0.00250 0.00198 0.53244 R5 0.00065 -0.00484 0.00449 -0.01463 0.52986 R6 -0.04992 0.00337 -0.11719 -0.00158 -0.00266 A1 0.01020 0.02287 0.01762 0.00351 0.00485 A2 -0.00830 -0.00141 -0.02293 0.02447 0.02554 A3 0.00373 -0.00012 0.01180 -0.01075 -0.01092 A4 0.00186 0.00026 0.00714 -0.01093 -0.01111 A5 -0.02715 0.00166 -0.06471 -0.00027 -0.00072 A6 0.00061 -0.00015 0.00142 -0.00012 -0.00019 D1 -0.00251 0.00133 -0.00536 -0.00133 -0.00175 D2 0.00277 -0.00134 0.00580 0.00134 0.00178 D3 -0.00385 0.00144 -0.01031 0.00336 0.00304 R6 A1 A2 A3 A4 R6 0.05379 A1 -0.00503 0.15861 A2 0.00871 -0.00366 0.07569 A3 -0.00332 0.00060 -0.03517 0.01979 A4 -0.00161 0.00089 -0.03509 0.01816 0.01866 A5 0.02953 -0.00406 0.00774 -0.00305 -0.00221 A6 -0.00057 0.00007 0.00077 -0.00106 -0.00013 D1 0.00245 0.00131 -0.00946 0.00401 0.00438 D2 -0.00270 -0.00134 0.00997 -0.00410 -0.00479 D3 0.00362 0.00103 0.00295 -0.00305 -0.00218 A5 A6 D1 D2 D3 A5 0.01711 A6 -0.00035 0.00134 D1 0.00055 -0.00018 0.00255 D2 -0.00062 0.00007 -0.00261 0.00288 D3 0.00196 0.00005 0.00109 -0.00113 0.00272 ITU= 1 1 0 Eigenvalues --- 0.00007 0.00015 0.00043 0.00072 0.00180 Eigenvalues --- 0.10490 0.15546 0.33874 0.52010 0.54568 Eigenvalues --- 0.557391000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.24D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.72922 0.63912 -0.15998 0.12992 -0.12181 A6 A5 R6 A2 R4 1 -0.04613 0.01576 -0.00803 -0.00317 0.00054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.31303391D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79428 0.20572 Iteration 1 RMS(Cart)= 0.01050997 RMS(Int)= 0.00013490 Iteration 2 RMS(Cart)= 0.00008405 RMS(Int)= 0.00008787 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008787 Iteration 1 RMS(Cart)= 0.00004357 RMS(Int)= 0.00002590 Iteration 2 RMS(Cart)= 0.00001352 RMS(Int)= 0.00002854 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00003029 Iteration 4 RMS(Cart)= 0.00000130 RMS(Int)= 0.00003091 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00003110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.09114 -0.00017 0.00000 0.00000 0.00000 10.09114 R2 1.81991 0.00000 -0.00002 0.00005 0.00003 1.81994 R3 1.82052 0.00014 0.00028 0.00048 0.00052 1.82104 R4 1.82011 -0.00003 0.00007 -0.00015 -0.00007 1.82004 R5 1.82011 -0.00003 0.00010 -0.00019 -0.00008 1.82003 R6 8.37340 -0.00024 0.00745 0.00179 0.00898 8.38237 A1 1.83171 0.00002 -0.00028 0.00028 -0.00000 1.83171 A2 1.83662 -0.00002 -0.00086 0.00108 0.00022 1.83684 A3 2.16972 0.00001 0.01065 -0.00495 0.00567 2.17539 A4 2.17663 0.00001 -0.00508 0.00873 0.00364 2.18027 A5 2.76974 -0.00013 -0.01275 -0.00403 -0.01694 2.75280 A6 3.12855 0.00001 0.01122 -0.00310 0.00812 3.13667 D1 1.79800 -0.00001 -0.00047 -0.01799 -0.01841 1.77959 D2 -1.79053 0.00001 0.01552 -0.00414 0.01134 -1.77919 D3 2.68917 -0.00001 0.01351 0.00840 0.02197 2.71114 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.024302 0.001800 NO RMS Displacement 0.010535 0.001200 NO Predicted change in Energy=-2.354429D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.198959 -0.335836 -1.426999 2 8 0 0.204662 0.334290 3.855390 3 1 0 0.980322 0.127954 4.387724 4 1 0 -0.310861 0.950029 4.387083 5 1 0 -0.705992 -1.130488 -1.229638 6 1 0 0.028787 0.033789 -0.566685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.340000 0.000000 3 H 5.951202 0.963122 0.000000 4 H 5.955629 0.963117 1.530673 0.000000 5 H 0.963071 5.369579 5.998508 6.002686 0.000000 6 H 0.963655 4.435761 5.045836 5.049225 1.528054 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.8403873 1.9434617 1.9423923 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.1651353397 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= 78 RedAO= T EigKep= 2.98D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.003757 -0.000493 -0.003961 Rot= 1.000000 0.000397 -0.000581 -0.000329 Ang= 0.09 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920340666 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0032 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 0.000004928 0.000015693 0.000326942 2 8 -0.000038971 -0.000069391 -0.000457801 3 1 -0.000009511 0.000017365 0.000024102 4 1 0.000017242 0.000001110 0.000025923 5 1 0.000005244 0.000006575 0.000000846 6 1 0.000021068 0.000028648 0.000079988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457801 RMS 0.000135965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258141 RMS 0.000083034 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.07D-07 DEPred=-2.35D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.78D-02 DXMaxT set to 4.39D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07770 R2 -0.01493 0.55532 R3 0.12191 -0.00402 0.29811 R4 -0.00122 -0.00337 -0.00152 0.53362 R5 -0.00166 -0.00597 -0.00130 -0.01296 0.53216 R6 -0.04958 0.00165 -0.11698 -0.00037 -0.00054 A1 0.01251 0.02371 0.02341 0.00216 0.00302 A2 -0.00016 -0.00030 -0.00330 0.02127 0.02162 A3 0.00036 -0.00067 0.00362 -0.00933 -0.00915 A4 -0.00131 -0.00018 -0.00050 -0.00967 -0.00957 A5 -0.02656 0.00072 -0.06364 0.00029 0.00033 A6 -0.00007 -0.00004 -0.00015 -0.00003 -0.00015 D1 -0.00359 0.00100 -0.00802 -0.00075 -0.00098 D2 0.00364 -0.00106 0.00795 0.00086 0.00113 D3 -0.00400 0.00136 -0.01068 0.00344 0.00317 R6 A1 A2 A3 A4 R6 0.05274 A1 -0.00718 0.16006 A2 0.00047 -0.00087 0.07695 A3 0.00006 -0.00065 -0.03608 0.02031 A4 0.00158 -0.00019 -0.03559 0.01851 0.01885 A5 0.02855 -0.00517 0.00305 -0.00114 -0.00039 A6 0.00017 0.00009 0.00156 -0.00136 -0.00044 D1 0.00348 0.00070 -0.01048 0.00449 0.00478 D2 -0.00352 -0.00082 0.01088 -0.00452 -0.00514 D3 0.00374 0.00089 0.00262 -0.00290 -0.00205 A5 A6 D1 D2 D3 A5 0.01632 A6 0.00011 0.00120 D1 0.00110 -0.00022 0.00279 D2 -0.00105 0.00010 -0.00282 0.00306 D3 0.00201 0.00007 0.00115 -0.00118 0.00273 ITU= 0 1 1 0 Eigenvalues --- 0.00007 0.00012 0.00041 0.00072 0.00169 Eigenvalues --- 0.11181 0.15549 0.33972 0.52191 0.54568 Eigenvalues --- 0.558161000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.33D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.72266 0.64276 -0.16816 0.14147 -0.11501 A6 A5 R6 A2 R4 1 -0.05493 0.00776 -0.00448 -0.00150 0.00040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.69796321D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92833 0.01587 0.05580 Iteration 1 RMS(Cart)= 0.00275253 RMS(Int)= 0.00001895 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00001728 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001728 Iteration 1 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000534 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.09114 -0.00026 -0.00000 0.00000 0.00000 10.09114 R2 1.81994 -0.00001 -0.00001 -0.00000 -0.00001 1.81993 R3 1.82104 -0.00006 0.00004 0.00009 0.00008 1.82113 R4 1.82004 0.00000 0.00003 -0.00000 0.00002 1.82006 R5 1.82003 0.00001 0.00003 -0.00000 0.00003 1.82006 R6 8.38237 -0.00015 0.00138 -0.00244 -0.00111 8.38126 A1 1.83171 -0.00000 -0.00008 0.00003 -0.00004 1.83167 A2 1.83684 -0.00004 -0.00025 -0.00017 -0.00041 1.83643 A3 2.17539 0.00002 0.00248 0.00138 0.00387 2.17926 A4 2.18027 0.00002 -0.00164 -0.00055 -0.00219 2.17808 A5 2.75280 -0.00009 -0.00225 0.00406 0.00179 2.75459 A6 3.13667 0.00000 0.00246 0.00337 0.00583 3.14250 D1 1.77959 -0.00000 0.00119 -0.00205 -0.00085 1.77874 D2 -1.77919 0.00000 0.00340 -0.00118 0.00221 -1.77698 D3 2.71114 -0.00001 0.00209 0.00187 0.00396 2.71510 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005539 0.001800 NO RMS Displacement 0.002750 0.001200 NO Predicted change in Energy=-3.757184D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.200423 -0.334598 -1.427080 2 8 0 0.206469 0.334248 3.855220 3 1 0 0.980353 0.129220 4.390656 4 1 0 -0.311966 0.949081 4.385153 5 1 0 -0.706702 -1.130030 -1.230957 6 1 0 0.030227 0.031817 -0.566117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.340001 0.000000 3 H 5.954444 0.963133 0.000000 4 H 5.953346 0.963133 1.530455 0.000000 5 H 0.963065 5.370958 6.002866 6.001601 0.000000 6 H 0.963700 4.435171 5.047952 5.047132 1.528060 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.0264637 1.9433802 1.9423023 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.1646431166 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= 78 RedAO= T EigKep= 2.98D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001037 0.001345 -0.000163 Rot= 1.000000 -0.000112 -0.000253 -0.000285 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920340701 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0032 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 0.000020173 0.000032684 0.000368723 2 8 -0.000029828 -0.000049526 -0.000405557 3 1 0.000002858 -0.000003214 -0.000001215 4 1 -0.000004303 0.000001282 -0.000001064 5 1 0.000000595 0.000000987 -0.000001115 6 1 0.000010505 0.000017787 0.000040229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405557 RMS 0.000130669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270732 RMS 0.000084679 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.44D-08 DEPred=-3.76D-08 R= 9.16D-01 Trust test= 9.16D-01 RLast= 8.93D-03 DXMaxT set to 4.39D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07020 R2 -0.01427 0.55479 R3 0.10463 -0.00240 0.25812 R4 -0.00182 -0.00260 -0.00350 0.53322 R5 -0.00240 -0.00492 -0.00370 -0.01384 0.53067 R6 -0.04267 0.00117 -0.10114 0.00012 0.00002 A1 0.01178 0.02307 0.02192 0.00329 0.00454 A2 -0.00082 -0.00122 -0.00578 0.02489 0.02563 A3 0.00047 -0.00002 0.00418 -0.01142 -0.01155 A4 -0.00102 0.00024 0.00061 -0.01139 -0.01147 A5 -0.02341 0.00051 -0.05640 0.00072 0.00079 A6 -0.00006 -0.00012 0.00011 -0.00020 -0.00025 D1 -0.00271 0.00107 -0.00591 -0.00125 -0.00152 D2 0.00279 -0.00109 0.00588 0.00130 0.00160 D3 -0.00353 0.00123 -0.00952 0.00369 0.00348 R6 A1 A2 A3 A4 R6 0.04641 A1 -0.00634 0.15895 A2 0.00175 -0.00211 0.08206 A3 -0.00038 0.00021 -0.03820 0.02107 A4 0.00103 0.00035 -0.03808 0.01957 0.02008 A5 0.02571 -0.00479 0.00436 -0.00163 -0.00097 A6 0.00013 -0.00009 0.00046 -0.00076 0.00009 D1 0.00256 0.00098 -0.01125 0.00480 0.00515 D2 -0.00264 -0.00104 0.01170 -0.00488 -0.00554 D3 0.00333 0.00079 0.00267 -0.00285 -0.00208 A5 A6 D1 D2 D3 A5 0.01508 A6 -0.00003 0.00130 D1 0.00058 -0.00003 0.00282 D2 -0.00055 -0.00008 -0.00286 0.00311 D3 0.00180 0.00001 0.00110 -0.00113 0.00266 ITU= 0 0 1 1 0 Eigenvalues --- 0.00007 0.00013 0.00044 0.00063 0.00172 Eigenvalues --- 0.11755 0.15411 0.29602 0.52197 0.54569 Eigenvalues --- 0.557071000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.33D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.72448 0.64335 -0.16363 0.13646 -0.11498 A6 A2 R4 R5 A5 1 -0.05122 -0.00168 0.00040 0.00035 -0.00029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.86939134D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96254 0.21022 -0.16290 -0.00986 Iteration 1 RMS(Cart)= 0.00128668 RMS(Int)= 0.00001316 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00001304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001304 Iteration 1 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.09114 -0.00027 0.00000 0.00000 -0.00000 10.09114 R2 1.81993 -0.00000 0.00001 -0.00001 -0.00000 1.81993 R3 1.82113 -0.00009 0.00007 0.00001 0.00011 1.82124 R4 1.82006 0.00000 -0.00002 0.00002 0.00000 1.82006 R5 1.82006 0.00000 -0.00002 0.00002 0.00000 1.82006 R6 8.38126 -0.00014 0.00124 -0.00034 0.00092 8.38218 A1 1.83167 0.00000 0.00002 -0.00003 -0.00002 1.83165 A2 1.83643 0.00000 0.00009 -0.00005 0.00003 1.83646 A3 2.17926 -0.00000 0.00032 0.00019 0.00050 2.17976 A4 2.17808 -0.00000 0.00095 0.00005 0.00099 2.17907 A5 2.75459 -0.00008 -0.00238 0.00058 -0.00179 2.75280 A6 3.14250 -0.00000 0.00065 -0.00091 -0.00027 3.14223 D1 1.77874 -0.00001 -0.00313 0.00015 -0.00298 1.77575 D2 -1.77698 0.00001 0.00113 0.00058 0.00172 -1.77526 D3 2.71510 -0.00000 0.00300 0.00050 0.00350 2.71860 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002618 0.001800 NO RMS Displacement 0.001284 0.001200 NO Predicted change in Energy=-4.668699D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.200682 -0.335043 -1.427371 2 8 0 0.206858 0.335149 3.854707 3 1 0 0.979920 0.128408 4.390674 4 1 0 -0.312139 0.948714 4.385560 5 1 0 -0.706546 -1.130323 -1.229572 6 1 0 0.030548 0.032833 -0.567122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.340000 0.000000 3 H 5.954684 0.963134 0.000000 4 H 5.954043 0.963134 1.530472 0.000000 5 H 0.963065 5.369526 6.001311 6.000638 0.000000 6 H 0.963758 4.435657 5.048780 5.048300 1.528097 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.0440630 1.9433823 1.9423028 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.1643506622 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= 78 RedAO= T EigKep= 2.98D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000115 -0.000132 -0.000532 Rot= 1.000000 0.000087 -0.000040 0.000010 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920340705 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0032 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 0.000035695 0.000057390 0.000419084 2 8 -0.000030664 -0.000050964 -0.000406287 3 1 0.000000878 -0.000000980 -0.000000690 4 1 -0.000001535 0.000000321 -0.000000730 5 1 -0.000000158 -0.000000101 0.000000339 6 1 -0.000004216 -0.000005666 -0.000011716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419084 RMS 0.000139244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288051 RMS 0.000089607 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.87D-09 DEPred=-4.67D-09 R= 8.30D-01 Trust test= 8.30D-01 RLast= 5.43D-03 DXMaxT set to 4.39D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07761 R2 -0.01460 0.55497 R3 0.12292 -0.00317 0.30295 R4 -0.00171 -0.00313 -0.00326 0.53443 R5 -0.00272 -0.00550 -0.00457 -0.01235 0.53246 R6 -0.04960 0.00142 -0.11823 0.00005 0.00041 A1 0.01361 0.02323 0.02654 0.00251 0.00359 A2 0.00014 -0.00151 -0.00292 0.02463 0.02560 A3 -0.00086 0.00020 0.00061 -0.01131 -0.01157 A4 -0.00172 0.00050 -0.00129 -0.01150 -0.01173 A5 -0.02760 0.00073 -0.06656 0.00053 0.00083 A6 0.00066 -0.00010 0.00189 -0.00034 -0.00043 D1 -0.00357 0.00113 -0.00816 -0.00120 -0.00146 D2 0.00345 -0.00117 0.00764 0.00133 0.00163 D3 -0.00397 0.00127 -0.01050 0.00362 0.00343 R6 A1 A2 A3 A4 R6 0.05284 A1 -0.00818 0.15969 A2 0.00062 -0.00247 0.07981 A3 0.00105 0.00031 -0.03684 0.02026 A4 0.00180 0.00063 -0.03694 0.01890 0.01954 A5 0.02961 -0.00581 0.00357 -0.00074 -0.00046 A6 -0.00058 0.00014 0.00054 -0.00082 0.00007 D1 0.00340 0.00086 -0.01097 0.00470 0.00503 D2 -0.00328 -0.00100 0.01145 -0.00478 -0.00544 D3 0.00374 0.00070 0.00252 -0.00270 -0.00199 A5 A6 D1 D2 D3 A5 0.01735 A6 -0.00042 0.00133 D1 0.00114 -0.00011 0.00285 D2 -0.00099 -0.00002 -0.00287 0.00311 D3 0.00201 -0.00003 0.00119 -0.00120 0.00266 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00007 0.00013 0.00043 0.00054 0.00177 Eigenvalues --- 0.11406 0.15463 0.34614 0.52452 0.54569 Eigenvalues --- 0.557651000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.41D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.71853 0.64989 -0.16501 0.14092 -0.10826 A6 A5 R6 A2 R4 1 -0.04705 -0.01602 0.00892 -0.00141 0.00033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.68894018D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.57464 0.44617 -0.02081 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00121732 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 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 10.09114 -0.00029 0.00000 0.00000 0.00000 10.09114 R2 1.81993 0.00000 0.00000 -0.00000 -0.00000 1.81993 R3 1.82124 -0.00013 -0.00004 0.00002 -0.00002 1.82122 R4 1.82006 0.00000 -0.00000 0.00000 -0.00000 1.82006 R5 1.82006 0.00000 -0.00000 -0.00000 -0.00000 1.82006 R6 8.38218 -0.00012 -0.00041 -0.00085 -0.00126 8.38092 A1 1.83165 -0.00000 0.00001 0.00001 0.00001 1.83166 A2 1.83646 0.00000 -0.00002 0.00003 0.00001 1.83647 A3 2.17976 -0.00000 -0.00013 -0.00024 -0.00037 2.17939 A4 2.17907 -0.00000 -0.00047 0.00046 -0.00001 2.17906 A5 2.75280 -0.00007 0.00080 0.00144 0.00223 2.75504 A6 3.14223 -0.00000 0.00023 -0.00071 -0.00047 3.14176 D1 1.77575 -0.00000 0.00125 -0.00052 0.00073 1.77649 D2 -1.77526 0.00000 -0.00069 -0.00015 -0.00083 -1.77609 D3 2.71860 -0.00000 -0.00141 0.00048 -0.00093 2.71767 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003177 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-7.510899D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.200285 -0.334689 -1.427168 2 8 0 0.206689 0.335067 3.855009 3 1 0 0.980100 0.128616 4.390583 4 1 0 -0.311865 0.949085 4.385773 5 1 0 -0.706423 -1.130261 -1.231253 6 1 0 0.029742 0.031921 -0.566069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.340000 0.000000 3 H 5.954342 0.963134 0.000000 4 H 5.954058 0.963134 1.530479 0.000000 5 H 0.963064 5.371315 6.002847 6.002527 0.000000 6 H 0.963746 4.434991 5.047864 5.047635 1.528095 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.1111923 1.9433455 1.9422611 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.1643082302 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= 78 RedAO= T EigKep= 2.98D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000352 0.000315 0.000334 Rot= 1.000000 -0.000027 0.000040 0.000021 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920340706 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0032 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 0.000031806 0.000051914 0.000408610 2 8 -0.000031091 -0.000051585 -0.000407576 3 1 0.000000385 -0.000000303 -0.000000128 4 1 -0.000000724 0.000000177 -0.000000134 5 1 0.000000030 0.000000039 0.000000102 6 1 -0.000000405 -0.000000240 -0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408610 RMS 0.000137521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284556 RMS 0.000088490 Search for a local minimum. Step number 7 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.47D-10 DEPred=-7.51D-10 R= 1.26D+00 Trust test= 1.26D+00 RLast= 3.01D-03 DXMaxT set to 4.39D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07681 R2 -0.01478 0.55510 R3 0.12090 -0.00360 0.29715 R4 -0.00146 -0.00340 -0.00245 0.53501 R5 -0.00231 -0.00584 -0.00333 -0.01166 0.53331 R6 -0.04907 0.00161 -0.11678 -0.00022 -0.00003 A1 0.01316 0.02338 0.02544 0.00221 0.00320 A2 -0.00037 -0.00138 -0.00338 0.02437 0.02512 A3 -0.00051 0.00015 0.00114 -0.01125 -0.01141 A4 -0.00145 0.00050 -0.00098 -0.01151 -0.01169 A5 -0.02733 0.00085 -0.06535 0.00020 0.00035 A6 0.00055 -0.00006 0.00143 -0.00035 -0.00044 D1 -0.00345 0.00111 -0.00806 -0.00114 -0.00138 D2 0.00336 -0.00117 0.00762 0.00129 0.00157 D3 -0.00386 0.00129 -0.01010 0.00356 0.00333 R6 A1 A2 A3 A4 R6 0.05255 A1 -0.00776 0.15985 A2 0.00113 -0.00223 0.08014 A3 0.00068 0.00021 -0.03720 0.02052 A4 0.00154 0.00063 -0.03702 0.01901 0.01957 A5 0.02941 -0.00549 0.00350 -0.00084 -0.00040 A6 -0.00045 0.00014 0.00079 -0.00089 -0.00002 D1 0.00330 0.00083 -0.01096 0.00472 0.00501 D2 -0.00322 -0.00100 0.01133 -0.00475 -0.00539 D3 0.00365 0.00078 0.00252 -0.00274 -0.00198 A5 A6 D1 D2 D3 A5 0.01708 A6 -0.00022 0.00127 D1 0.00117 -0.00016 0.00283 D2 -0.00109 0.00004 -0.00283 0.00306 D3 0.00195 0.00001 0.00119 -0.00122 0.00265 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.00008 0.00013 0.00041 0.00048 0.00172 Eigenvalues --- 0.11476 0.15494 0.34035 0.52552 0.54570 Eigenvalues --- 0.558011000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.52D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.73337 0.62055 -0.17826 0.14365 -0.13492 A6 A5 R6 A2 A1 1 -0.05584 0.05007 -0.02892 -0.00113 0.00069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.24160838D-10. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.74577 0.38412 -0.13267 0.00278 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00045480 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000014 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 10.09114 -0.00028 -0.00000 0.00000 0.00000 10.09114 R2 1.81993 -0.00000 0.00000 0.00000 0.00000 1.81993 R3 1.82122 -0.00012 0.00002 -0.00002 -0.00000 1.82122 R4 1.82006 0.00000 0.00000 -0.00000 -0.00000 1.82006 R5 1.82006 0.00000 0.00000 -0.00000 0.00000 1.82006 R6 8.38092 -0.00013 0.00044 0.00000 0.00045 8.38136 A1 1.83166 -0.00000 -0.00001 0.00000 -0.00000 1.83166 A2 1.83647 -0.00000 0.00000 0.00000 0.00001 1.83648 A3 2.17939 0.00000 0.00015 0.00002 0.00016 2.17956 A4 2.17906 -0.00000 0.00014 -0.00001 0.00013 2.17919 A5 2.75504 -0.00007 -0.00080 0.00003 -0.00078 2.75426 A6 3.14176 -0.00000 0.00007 -0.00015 -0.00008 3.14168 D1 1.77649 -0.00000 -0.00057 0.00025 -0.00032 1.77616 D2 -1.77609 0.00000 0.00043 0.00028 0.00071 -1.77538 D3 2.71767 -0.00000 0.00068 0.00004 0.00072 2.71839 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001121 0.001800 YES RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-4.001018D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.34 -DE/DX = -0.0003 ! ! R2 R(1,5) 0.9631 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.435 -DE/DX = -0.0001 ! ! A1 A(5,1,6) 104.9466 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.222 -DE/DX = 0.0 ! ! A3 A(3,2,6) 124.8701 -DE/DX = 0.0 ! ! A4 A(4,2,6) 124.8512 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 157.852 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0095 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 101.7852 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -101.7627 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 155.7111 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01370407 RMS(Int)= 0.00816068 Iteration 2 RMS(Cart)= 0.00006799 RMS(Int)= 0.00816061 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00816061 Iteration 1 RMS(Cart)= 0.00424516 RMS(Int)= 0.00253894 Iteration 2 RMS(Cart)= 0.00131920 RMS(Int)= 0.00279797 Iteration 3 RMS(Cart)= 0.00041047 RMS(Int)= 0.00297030 Iteration 4 RMS(Cart)= 0.00012777 RMS(Int)= 0.00303097 Iteration 5 RMS(Cart)= 0.00003978 RMS(Int)= 0.00305048 Iteration 6 RMS(Cart)= 0.00001238 RMS(Int)= 0.00305661 Iteration 7 RMS(Cart)= 0.00000386 RMS(Int)= 0.00305852 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00305912 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00305931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.201278 -0.336461 -1.442761 2 8 0 0.208720 0.338415 3.868862 3 1 0 0.982433 0.132212 4.404096 4 1 0 -0.309703 0.952691 4.399454 5 1 0 -0.708669 -1.133809 -1.257581 6 1 0 0.026456 0.026690 -0.565194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.370000 0.000000 3 H 5.983859 0.963134 0.000000 4 H 5.983741 0.963134 1.530628 0.000000 5 H 0.963068 5.411974 6.042948 6.042740 0.000000 6 H 0.976661 4.448735 5.061508 5.061444 1.538365 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.4621607 1.9219419 1.9208529 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.0507832654 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000469 0.000621 -0.001151 Rot= 1.000000 0.000084 -0.000044 0.000009 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920163028 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 0.003146697 0.005011564 0.011040811 2 8 -0.000036533 -0.000060180 -0.000427257 3 1 -0.000013695 0.000015063 0.000011701 4 1 0.000019157 -0.000006029 0.000011715 5 1 -0.000024541 -0.000036319 0.000400097 6 1 -0.003091086 -0.004924099 -0.011037067 ------------------------------------------------------------------- Cartesian Forces: Max 0.011040811 RMS 0.004169239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009047062 RMS 0.002768132 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 0.07681 R2 -0.01478 0.55510 R3 0.12090 -0.00360 0.29715 R4 -0.00146 -0.00340 -0.00245 0.53501 R5 -0.00231 -0.00584 -0.00333 -0.01166 0.53331 R6 -0.04907 0.00161 -0.11678 -0.00022 -0.00003 A1 0.01316 0.02338 0.02544 0.00221 0.00320 A2 -0.00037 -0.00138 -0.00338 0.02437 0.02512 A3 -0.00051 0.00015 0.00114 -0.01125 -0.01141 A4 -0.00145 0.00050 -0.00098 -0.01151 -0.01169 A5 -0.02733 0.00085 -0.06535 0.00020 0.00035 A6 0.00055 -0.00006 0.00143 -0.00035 -0.00044 D1 -0.00345 0.00111 -0.00806 -0.00114 -0.00138 D2 0.00336 -0.00117 0.00762 0.00129 0.00157 D3 -0.00386 0.00129 -0.01010 0.00356 0.00333 R6 A1 A2 A3 A4 R6 0.05255 A1 -0.00776 0.15985 A2 0.00113 -0.00223 0.08014 A3 0.00068 0.00021 -0.03720 0.02052 A4 0.00154 0.00063 -0.03702 0.01901 0.01957 A5 0.02941 -0.00549 0.00350 -0.00084 -0.00040 A6 -0.00045 0.00014 0.00079 -0.00089 -0.00002 D1 0.00330 0.00083 -0.01096 0.00472 0.00501 D2 -0.00322 -0.00100 0.01133 -0.00475 -0.00539 D3 0.00365 0.00078 0.00252 -0.00274 -0.00198 A5 A6 D1 D2 D3 A5 0.01708 A6 -0.00022 0.00127 D1 0.00117 -0.00016 0.00283 D2 -0.00109 0.00004 -0.00283 0.00306 D3 0.00195 0.00001 0.00119 -0.00122 0.00265 ITU= 0 Eigenvalues --- 0.00008 0.00013 0.00041 0.00048 0.00172 Eigenvalues --- 0.11476 0.15493 0.33957 0.52552 0.54570 Eigenvalues --- 0.558011000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.78004355D-04 EMin= 7.50927095D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03710766 RMS(Int)= 0.00122842 Iteration 2 RMS(Cart)= 0.00104618 RMS(Int)= 0.00046414 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00046414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046414 Iteration 1 RMS(Cart)= 0.00024606 RMS(Int)= 0.00014040 Iteration 2 RMS(Cart)= 0.00007490 RMS(Int)= 0.00015455 Iteration 3 RMS(Cart)= 0.00002280 RMS(Int)= 0.00016375 Iteration 4 RMS(Cart)= 0.00000694 RMS(Int)= 0.00016691 Iteration 5 RMS(Cart)= 0.00000211 RMS(Int)= 0.00016790 Iteration 6 RMS(Cart)= 0.00000064 RMS(Int)= 0.00016820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.14783 -0.00399 0.00000 0.00000 -0.00000 10.14783 R2 1.81993 0.00012 0.00000 0.00005 0.00005 1.81998 R3 1.84562 -0.00905 0.00000 -0.02229 -0.02096 1.82466 R4 1.82006 -0.00001 0.00000 -0.00006 -0.00006 1.82000 R5 1.82006 -0.00001 0.00000 -0.00010 -0.00010 1.81996 R6 8.40689 0.00357 0.00000 0.05908 0.06049 8.46738 A1 1.83167 -0.00070 0.00000 -0.00025 -0.00024 1.83142 A2 1.83673 0.00006 0.00000 -0.00024 -0.00020 1.83652 A3 2.17949 -0.00001 0.00000 -0.00244 -0.00248 2.17702 A4 2.17940 0.00008 0.00000 -0.00186 -0.00184 2.17756 A5 2.76844 0.00193 0.00000 -0.06763 -0.06675 2.70169 A6 3.14168 -0.00000 0.00000 0.02619 0.02616 3.16783 D1 1.77691 0.00025 0.00000 -0.01111 -0.01095 1.76596 D2 -1.77613 -0.00025 0.00000 -0.00895 -0.00911 -1.78524 D3 2.71925 0.00029 0.00000 -0.01084 -0.01065 2.70860 Item Value Threshold Converged? Maximum Force 0.007327 0.000450 NO RMS Force 0.002562 0.000300 NO Maximum Displacement 0.097780 0.001800 NO RMS Displacement 0.036579 0.001200 NO Predicted change in Energy=-1.399382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.215327 -0.342767 -1.445345 2 8 0 0.205655 0.333186 3.865282 3 1 0 0.978785 0.127675 4.401565 4 1 0 -0.313508 0.947546 4.394957 5 1 0 -0.707503 -1.135198 -1.205838 6 1 0 0.049857 0.049296 -0.603745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.370000 0.000000 3 H 5.986115 0.963101 0.000000 4 H 5.981946 0.963081 1.530442 0.000000 5 H 0.963092 5.357823 5.990107 5.988486 0.000000 6 H 0.965570 4.480744 5.091383 5.091750 1.529423 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.6727057 1.9231144 1.9222223 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.1042861567 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= 78 RedAO= T EigKep= 2.99D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.015751 -0.007714 -0.004064 Rot= 0.999999 0.000014 -0.000889 -0.000934 Ang= 0.15 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920313137 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0032 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 0.000598720 0.000839718 0.001933911 2 8 -0.000007793 -0.000071879 -0.000454461 3 1 0.000017601 -0.000006574 0.000029037 4 1 -0.000032219 0.000029108 0.000030461 5 1 -0.000004747 0.000010205 0.000054098 6 1 -0.000571562 -0.000800578 -0.001593047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933911 RMS 0.000688309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001487828 RMS 0.000456372 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= -1.50D-04 DEPred=-1.40D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.78D-02 DXNew= 7.3893D-01 2.9339D-01 Trust test= 1.07D+00 RLast= 9.78D-02 DXMaxT set to 4.39D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07020 R2 -0.01467 0.55510 R3 0.10266 -0.00326 0.24770 R4 -0.00107 -0.00341 -0.00153 0.53501 R5 -0.00165 -0.00586 -0.00177 -0.01165 0.53332 R6 -0.04238 0.00150 -0.09837 -0.00061 -0.00069 A1 0.01195 0.02339 0.02208 0.00228 0.00333 A2 -0.00027 -0.00138 -0.00310 0.02436 0.02511 A3 -0.00032 0.00014 0.00159 -0.01124 -0.01141 A4 -0.00134 0.00050 -0.00065 -0.01152 -0.01171 A5 -0.02242 0.00075 -0.05231 0.00000 0.00002 A6 -0.00009 -0.00004 -0.00009 -0.00036 -0.00045 D1 -0.00292 0.00110 -0.00661 -0.00117 -0.00142 D2 0.00294 -0.00116 0.00646 0.00131 0.00162 D3 -0.00314 0.00128 -0.00819 0.00353 0.00328 R6 A1 A2 A3 A4 R6 0.04579 A1 -0.00653 0.15963 A2 0.00103 -0.00221 0.08014 A3 0.00049 0.00025 -0.03720 0.02052 A4 0.00143 0.00065 -0.03703 0.01901 0.01957 A5 0.02447 -0.00458 0.00342 -0.00093 -0.00050 A6 0.00018 0.00002 0.00080 -0.00090 -0.00000 D1 0.00276 0.00093 -0.01097 0.00471 0.00500 D2 -0.00279 -0.00108 0.01134 -0.00474 -0.00538 D3 0.00292 0.00092 0.00251 -0.00275 -0.00199 A5 A6 D1 D2 D3 A5 0.01372 A6 0.00012 0.00127 D1 0.00079 -0.00012 0.00279 D2 -0.00078 -0.00000 -0.00280 0.00304 D3 0.00146 0.00006 0.00113 -0.00117 0.00258 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00014 0.00042 0.00049 0.00174 Eigenvalues --- 0.11475 0.15451 0.28817 0.52548 0.54569 Eigenvalues --- 0.558031000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.52843029D-06 EMin= 7.54290539D-05 Quartic linear search produced a step of 0.16354. Iteration 1 RMS(Cart)= 0.04400611 RMS(Int)= 0.00185836 Iteration 2 RMS(Cart)= 0.00164241 RMS(Int)= 0.00061478 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00061478 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061478 Iteration 1 RMS(Cart)= 0.00031553 RMS(Int)= 0.00019016 Iteration 2 RMS(Cart)= 0.00009851 RMS(Int)= 0.00020959 Iteration 3 RMS(Cart)= 0.00003076 RMS(Int)= 0.00022256 Iteration 4 RMS(Cart)= 0.00000960 RMS(Int)= 0.00022714 Iteration 5 RMS(Cart)= 0.00000300 RMS(Int)= 0.00022862 Iteration 6 RMS(Cart)= 0.00000094 RMS(Int)= 0.00022909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.14783 -0.00080 -0.00000 0.00000 -0.00000 10.14783 R2 1.81998 0.00001 0.00001 -0.00008 -0.00007 1.81991 R3 1.82466 -0.00149 -0.00343 -0.00307 -0.00466 1.82000 R4 1.82000 0.00003 -0.00001 0.00002 0.00001 1.82001 R5 1.81996 0.00005 -0.00002 0.00006 0.00005 1.82001 R6 8.46738 0.00040 0.00989 -0.04910 -0.03730 8.43008 A1 1.83142 -0.00010 -0.00004 0.00053 0.00049 1.83191 A2 1.83652 0.00001 -0.00003 0.00003 0.00002 1.83654 A3 2.17702 0.00001 -0.00040 0.00722 0.00673 2.18375 A4 2.17756 0.00001 -0.00030 -0.01339 -0.01369 2.16388 A5 2.70169 0.00028 -0.01092 0.07901 0.06909 2.77078 A6 3.16783 -0.00004 0.00428 -0.02726 -0.02298 3.14485 D1 1.76596 0.00004 -0.00179 -0.04236 -0.04393 1.72203 D2 -1.78524 -0.00004 -0.00149 -0.07740 -0.07911 -1.86435 D3 2.70860 0.00006 -0.00174 -0.01089 -0.01236 2.69624 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.097506 0.001800 NO RMS Displacement 0.044293 0.001200 NO Predicted change in Energy=-8.389797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.209967 -0.327569 -1.439433 2 8 0 0.203840 0.332335 3.873775 3 1 0 0.974123 0.116076 4.409936 4 1 0 -0.293786 0.973088 4.392790 5 1 0 -0.682239 -1.146905 -1.257436 6 1 0 0.005988 0.032713 -0.572757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.369999 0.000000 3 H 5.984481 0.963105 0.000000 4 H 5.976082 0.963106 1.530476 0.000000 5 H 0.963055 5.413189 6.038027 6.047340 0.000000 6 H 0.963103 4.461005 5.076560 5.062689 1.527724 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.0470721 1.9221150 1.9205794 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.1122586401 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= 78 RedAO= T EigKep= 2.97D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.004518 0.014932 0.009558 Rot= 0.999999 -0.001092 0.000438 -0.000234 Ang= -0.14 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920316715 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0032 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 -0.000111181 -0.000204298 -0.000155653 2 8 -0.000032247 -0.000063112 -0.000438734 3 1 0.000016882 -0.000000782 0.000020241 4 1 -0.000014851 0.000013721 0.000020226 5 1 -0.000005773 0.000002892 -0.000010789 6 1 0.000147171 0.000251579 0.000564709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564709 RMS 0.000194559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335528 RMS 0.000129747 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.58D-06 DEPred=-8.39D-06 R= 4.26D-01 Trust test= 4.26D-01 RLast= 1.24D-01 DXMaxT set to 4.39D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07431 R2 -0.01469 0.55510 R3 0.11690 -0.00338 0.29299 R4 0.00030 -0.00344 0.00177 0.53495 R5 -0.00002 -0.00589 0.00212 -0.01175 0.53316 R6 -0.04693 0.00152 -0.11367 -0.00196 -0.00230 A1 0.01293 0.02339 0.02518 0.00250 0.00358 A2 -0.00087 -0.00137 -0.00469 0.02435 0.02510 A3 0.00003 0.00013 0.00242 -0.01126 -0.01144 A4 -0.00139 0.00050 -0.00084 -0.01154 -0.01173 A5 -0.02714 0.00080 -0.06642 -0.00077 -0.00087 A6 0.00016 -0.00005 0.00068 -0.00030 -0.00038 D1 -0.00338 0.00111 -0.00803 -0.00126 -0.00153 D2 0.00330 -0.00117 0.00766 0.00142 0.00175 D3 -0.00358 0.00128 -0.00967 0.00340 0.00313 R6 A1 A2 A3 A4 R6 0.05077 A1 -0.00758 0.15984 A2 0.00164 -0.00231 0.08016 A3 0.00015 0.00030 -0.03721 0.02052 A4 0.00148 0.00063 -0.03702 0.01900 0.01957 A5 0.02944 -0.00554 0.00383 -0.00113 -0.00043 A6 -0.00008 0.00008 0.00078 -0.00088 -0.00000 D1 0.00325 0.00083 -0.01093 0.00469 0.00501 D2 -0.00318 -0.00099 0.01129 -0.00471 -0.00538 D3 0.00341 0.00081 0.00257 -0.00279 -0.00199 A5 A6 D1 D2 D3 A5 0.01790 A6 -0.00012 0.00128 D1 0.00122 -0.00014 0.00283 D2 -0.00117 0.00002 -0.00284 0.00307 D3 0.00194 0.00003 0.00118 -0.00121 0.00263 ITU= 0 1 0 Eigenvalues --- 0.00007 0.00016 0.00044 0.00059 0.00173 Eigenvalues --- 0.11469 0.15489 0.33422 0.52530 0.54569 Eigenvalues --- 0.558051000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.19D-05 Eigenvector: D1 D2 A3 D3 A4 1 0.74071 0.60654 -0.18188 -0.15536 0.13767 A5 A6 R6 A2 R3 1 0.06190 -0.04682 -0.03546 -0.00240 0.00142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.31519450D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56117 0.43883 Iteration 1 RMS(Cart)= 0.01847054 RMS(Int)= 0.00039730 Iteration 2 RMS(Cart)= 0.00027380 RMS(Int)= 0.00023618 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00023618 Iteration 1 RMS(Cart)= 0.00012194 RMS(Int)= 0.00007324 Iteration 2 RMS(Cart)= 0.00003802 RMS(Int)= 0.00008071 Iteration 3 RMS(Cart)= 0.00001186 RMS(Int)= 0.00008570 Iteration 4 RMS(Cart)= 0.00000370 RMS(Int)= 0.00008746 Iteration 5 RMS(Cart)= 0.00000115 RMS(Int)= 0.00008802 Iteration 6 RMS(Cart)= 0.00000036 RMS(Int)= 0.00008820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.14783 -0.00009 0.00000 0.00000 0.00000 10.14783 R2 1.81991 -0.00000 0.00003 -0.00001 0.00002 1.81993 R3 1.82000 0.00034 0.00205 -0.00043 0.00091 1.82091 R4 1.82001 0.00002 -0.00000 0.00006 0.00006 1.82006 R5 1.82001 0.00003 -0.00002 0.00007 0.00005 1.82006 R6 8.43008 -0.00031 0.01637 -0.01417 0.00146 8.43154 A1 1.83191 0.00002 -0.00022 0.00011 -0.00010 1.83181 A2 1.83654 -0.00001 -0.00001 -0.00004 -0.00010 1.83644 A3 2.18375 0.00001 -0.00295 -0.00247 -0.00546 2.17829 A4 2.16388 -0.00000 0.00601 0.00702 0.01298 2.17685 A5 2.77078 -0.00018 -0.03032 0.02649 -0.00423 2.76655 A6 3.14485 -0.00000 0.01008 -0.01345 -0.00336 3.14149 D1 1.72203 -0.00001 0.01928 0.02302 0.04226 1.76429 D2 -1.86435 0.00002 0.03472 0.02870 0.06345 -1.80090 D3 2.69624 -0.00002 0.00542 0.00839 0.01379 2.71003 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.035959 0.001800 NO RMS Displacement 0.018498 0.001200 NO Predicted change in Energy=-7.075741D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.202483 -0.333869 -1.440669 2 8 0 0.206161 0.336538 3.871625 3 1 0 0.980136 0.127584 4.405413 4 1 0 -0.305039 0.958618 4.400129 5 1 0 -0.701268 -1.136298 -1.254083 6 1 0 0.020451 0.027165 -0.575540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.370000 0.000000 3 H 5.982324 0.963135 0.000000 4 H 5.982973 0.963134 1.530465 0.000000 5 H 0.963064 5.409765 6.037749 6.042829 0.000000 6 H 0.963583 4.461780 5.073557 5.072557 1.528053 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.3379848 1.9217999 1.9206875 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.1093875405 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= 78 RedAO= T EigKep= 2.98D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.009062 -0.005301 -0.002229 Rot= 0.999999 0.000781 0.000517 0.001100 Ang= 0.17 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920317495 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0032 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 -0.000008112 -0.000017393 0.000268945 2 8 -0.000027040 -0.000051262 -0.000396413 3 1 -0.000000938 0.000000281 -0.000000597 4 1 -0.000002697 -0.000000401 -0.000001122 5 1 0.000000201 0.000003884 -0.000003744 6 1 0.000038586 0.000064891 0.000132930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396413 RMS 0.000119399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233397 RMS 0.000078986 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.81D-07 DEPred=-7.08D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.89D-02 DXMaxT set to 4.39D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07687 R2 -0.01437 0.55512 R3 0.12088 -0.00257 0.29766 R4 0.00062 -0.00328 0.00232 0.53502 R5 0.00015 -0.00572 0.00223 -0.01179 0.53296 R6 -0.04901 0.00119 -0.11652 -0.00218 -0.00233 A1 0.01388 0.02339 0.02713 0.00259 0.00367 A2 -0.00099 -0.00143 -0.00486 0.02428 0.02507 A3 -0.00013 0.00017 0.00197 -0.01132 -0.01154 A4 -0.00091 0.00051 0.00033 -0.01138 -0.01155 A5 -0.02666 0.00061 -0.06433 -0.00072 -0.00070 A6 0.00016 -0.00006 0.00079 -0.00016 -0.00018 D1 -0.00288 0.00109 -0.00675 -0.00112 -0.00136 D2 0.00269 -0.00112 0.00606 0.00129 0.00157 D3 -0.00306 0.00127 -0.00832 0.00350 0.00325 R6 A1 A2 A3 A4 R6 0.05235 A1 -0.00850 0.15995 A2 0.00171 -0.00235 0.08020 A3 0.00035 0.00032 -0.03719 0.02048 A4 0.00099 0.00065 -0.03709 0.01905 0.01958 A5 0.02872 -0.00584 0.00378 -0.00098 -0.00070 A6 -0.00013 0.00003 0.00074 -0.00083 -0.00003 D1 0.00272 0.00081 -0.01099 0.00474 0.00498 D2 -0.00252 -0.00093 0.01135 -0.00478 -0.00532 D3 0.00285 0.00079 0.00252 -0.00274 -0.00201 A5 A6 D1 D2 D3 A5 0.01679 A6 -0.00019 0.00122 D1 0.00086 -0.00017 0.00277 D2 -0.00068 0.00007 -0.00273 0.00288 D3 0.00155 0.00002 0.00111 -0.00109 0.00255 ITU= 0 0 1 0 Eigenvalues --- 0.00007 0.00014 0.00045 0.00075 0.00164 Eigenvalues --- 0.11479 0.15449 0.33906 0.52528 0.54569 Eigenvalues --- 0.557941000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.83D-05 Eigenvector: D2 D1 A4 A3 A5 1 0.70674 0.67032 0.15299 -0.14379 -0.05543 A6 R6 D3 A2 R3 1 -0.04820 0.03016 -0.02838 -0.00100 0.00066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.55546575D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12221 -0.28851 0.16630 Iteration 1 RMS(Cart)= 0.00821691 RMS(Int)= 0.00009290 Iteration 2 RMS(Cart)= 0.00005613 RMS(Int)= 0.00006787 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006787 Iteration 1 RMS(Cart)= 0.00003482 RMS(Int)= 0.00002072 Iteration 2 RMS(Cart)= 0.00001081 RMS(Int)= 0.00002283 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00002423 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00002472 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00002488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.14783 -0.00023 0.00000 0.00000 -0.00000 10.14783 R2 1.81993 -0.00000 0.00001 -0.00001 0.00000 1.81993 R3 1.82091 -0.00001 0.00089 -0.00056 0.00013 1.82104 R4 1.82006 -0.00000 0.00001 -0.00001 -0.00000 1.82006 R5 1.82006 0.00000 -0.00000 -0.00000 -0.00000 1.82006 R6 8.43154 -0.00017 0.00638 0.00023 0.00640 8.43794 A1 1.83181 0.00001 -0.00009 0.00003 -0.00006 1.83175 A2 1.83644 -0.00000 -0.00001 0.00005 0.00000 1.83645 A3 2.17829 0.00000 -0.00179 0.00224 0.00042 2.17871 A4 2.17685 -0.00000 0.00386 -0.00065 0.00318 2.18004 A5 2.76655 -0.00010 -0.01201 0.00055 -0.01157 2.75498 A6 3.14149 -0.00000 0.00341 -0.00477 -0.00136 3.14013 D1 1.76429 -0.00001 0.01247 -0.00363 0.00884 1.77313 D2 -1.80090 0.00001 0.02091 0.00075 0.02166 -1.77924 D3 2.71003 -0.00001 0.00374 0.00427 0.00802 2.71804 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.016529 0.001800 NO RMS Displacement 0.008246 0.001200 NO Predicted change in Energy=-1.073645D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.201681 -0.337655 -1.441898 2 8 0 0.207570 0.337988 3.869686 3 1 0 0.980911 0.129668 4.404636 4 1 0 -0.309207 0.953018 4.401010 5 1 0 -0.706981 -1.133602 -1.245336 6 1 0 0.027347 0.030322 -0.581222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.370000 0.000000 3 H 5.983215 0.963133 0.000000 4 H 5.984728 0.963132 1.530464 0.000000 5 H 0.963066 5.400503 6.030506 6.032696 0.000000 6 H 0.963651 4.465167 5.077197 5.078117 1.528072 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.0898809 1.9219309 1.9208710 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.1094558252 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= 78 RedAO= T EigKep= 2.98D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001496 -0.003384 -0.002095 Rot= 1.000000 0.000368 0.000007 0.000279 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920317620 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0032 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 0.000009070 0.000016763 0.000329739 2 8 -0.000030056 -0.000050852 -0.000397173 3 1 0.000001107 -0.000000657 0.000000049 4 1 -0.000001923 0.000000626 -0.000000305 5 1 0.000000677 0.000001200 -0.000001600 6 1 0.000021124 0.000032919 0.000069291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397173 RMS 0.000123978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254279 RMS 0.000080696 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.24D-07 DEPred=-1.07D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.83D-02 DXMaxT set to 4.39D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07674 R2 -0.01477 0.55514 R3 0.11888 -0.00343 0.28861 R4 0.00026 -0.00322 0.00151 0.53494 R5 0.00020 -0.00567 0.00241 -0.01195 0.53273 R6 -0.04906 0.00159 -0.11494 -0.00178 -0.00234 A1 0.01293 0.02333 0.02450 0.00253 0.00369 A2 -0.00117 -0.00142 -0.00532 0.02428 0.02506 A3 0.00037 0.00016 0.00318 -0.01136 -0.01158 A4 -0.00126 0.00053 -0.00043 -0.01132 -0.01149 A5 -0.02601 0.00076 -0.06163 -0.00056 -0.00077 A6 -0.00077 -0.00003 -0.00144 -0.00005 -0.00006 D1 -0.00301 0.00112 -0.00700 -0.00106 -0.00131 D2 0.00345 -0.00116 0.00774 0.00123 0.00153 D3 -0.00321 0.00130 -0.00857 0.00354 0.00326 R6 A1 A2 A3 A4 R6 0.05258 A1 -0.00760 0.15955 A2 0.00191 -0.00235 0.08023 A3 -0.00015 0.00040 -0.03722 0.02049 A4 0.00133 0.00057 -0.03708 0.01904 0.01959 A5 0.02814 -0.00522 0.00392 -0.00126 -0.00058 A6 0.00079 -0.00014 0.00075 -0.00083 -0.00001 D1 0.00286 0.00080 -0.01100 0.00474 0.00501 D2 -0.00327 -0.00081 0.01131 -0.00475 -0.00534 D3 0.00301 0.00078 0.00252 -0.00276 -0.00198 A5 A6 D1 D2 D3 A5 0.01585 A6 0.00035 0.00120 D1 0.00090 -0.00014 0.00281 D2 -0.00100 0.00000 -0.00276 0.00294 D3 0.00157 0.00008 0.00115 -0.00113 0.00258 ITU= 0 0 0 1 0 Eigenvalues --- 0.00007 0.00012 0.00045 0.00059 0.00163 Eigenvalues --- 0.11481 0.15470 0.33134 0.52497 0.54569 Eigenvalues --- 0.557941000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.41D-05 Eigenvector: D2 D1 A5 A4 A3 1 0.75294 0.58994 -0.17708 0.15977 -0.11607 R6 D3 A6 A2 A1 1 0.10155 0.05830 -0.03123 -0.00078 -0.00069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.16691774D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.77333 -0.95668 0.15722 0.02613 Iteration 1 RMS(Cart)= 0.00528397 RMS(Int)= 0.00002623 Iteration 2 RMS(Cart)= 0.00002077 RMS(Int)= 0.00001112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001112 Iteration 1 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.14783 -0.00025 -0.00000 0.00000 -0.00000 10.14783 R2 1.81993 -0.00000 0.00000 0.00000 0.00000 1.81993 R3 1.82104 -0.00006 0.00006 0.00008 0.00016 1.82120 R4 1.82006 0.00000 -0.00001 0.00001 0.00000 1.82006 R5 1.82006 0.00000 -0.00001 0.00001 0.00000 1.82006 R6 8.43794 -0.00015 0.00566 -0.00053 0.00515 8.44310 A1 1.83175 0.00000 -0.00004 -0.00002 -0.00006 1.83169 A2 1.83645 -0.00000 0.00002 -0.00002 -0.00000 1.83645 A3 2.17871 0.00000 0.00115 0.00076 0.00192 2.18063 A4 2.18004 -0.00000 0.00044 -0.00008 0.00036 2.18040 A5 2.75498 -0.00009 -0.00998 0.00079 -0.00917 2.74582 A6 3.14013 0.00000 0.00016 0.00128 0.00144 3.14157 D1 1.77313 -0.00001 0.00024 -0.00134 -0.00112 1.77201 D2 -1.77924 0.00001 0.00718 0.00035 0.00754 -1.77169 D3 2.71804 -0.00001 0.00400 0.00170 0.00568 2.72373 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.013112 0.001800 NO RMS Displacement 0.005278 0.001200 NO Predicted change in Energy=-2.286694D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.202894 -0.339466 -1.442803 2 8 0 0.208721 0.338673 3.868280 3 1 0 0.980443 0.129432 4.405205 4 1 0 -0.311055 0.950608 4.400252 5 1 0 -0.708526 -1.133224 -1.238398 6 1 0 0.031268 0.033715 -0.585661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.370000 0.000000 3 H 5.984927 0.963133 0.000000 4 H 5.984754 0.963133 1.530465 0.000000 5 H 0.963067 5.393142 6.024714 6.024509 0.000000 6 H 0.963736 4.467894 5.081225 5.081063 1.528106 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.8563886 1.9220625 1.9210200 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.1093963796 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= 78 RedAO= T EigKep= 2.98D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000827 -0.001547 -0.001528 Rot= 1.000000 0.000161 -0.000158 -0.000034 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920317643 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0032 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 0.000033404 0.000054970 0.000404444 2 8 -0.000030329 -0.000050157 -0.000395790 3 1 0.000000780 -0.000000653 -0.000000538 4 1 -0.000001184 0.000000262 -0.000000552 5 1 -0.000000021 -0.000000248 0.000000270 6 1 -0.000002650 -0.000004174 -0.000007834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404444 RMS 0.000134966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279582 RMS 0.000086899 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.28D-08 DEPred=-2.29D-08 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.44D-02 DXMaxT set to 4.39D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07863 R2 -0.01555 0.55520 R3 0.12281 -0.00524 0.29634 R4 0.00085 -0.00316 0.00293 0.53496 R5 0.00118 -0.00561 0.00476 -0.01199 0.53260 R6 -0.05134 0.00238 -0.11984 -0.00235 -0.00329 A1 0.01223 0.02324 0.02273 0.00262 0.00384 A2 -0.00166 -0.00136 -0.00663 0.02420 0.02496 A3 0.00095 0.00012 0.00464 -0.01137 -0.01159 A4 -0.00155 0.00054 -0.00105 -0.01125 -0.01140 A5 -0.02798 0.00122 -0.06586 -0.00082 -0.00125 A6 -0.00120 -0.00001 -0.00258 0.00002 0.00005 D1 -0.00317 0.00116 -0.00732 -0.00108 -0.00134 D2 0.00413 -0.00124 0.00933 0.00122 0.00155 D3 -0.00346 0.00137 -0.00913 0.00349 0.00318 R6 A1 A2 A3 A4 R6 0.05526 A1 -0.00697 0.15929 A2 0.00242 -0.00235 0.08025 A3 -0.00074 0.00045 -0.03725 0.02051 A4 0.00163 0.00052 -0.03705 0.01903 0.01957 A5 0.03034 -0.00497 0.00436 -0.00167 -0.00046 A6 0.00122 -0.00021 0.00073 -0.00081 -0.00000 D1 0.00304 0.00081 -0.01097 0.00471 0.00503 D2 -0.00398 -0.00076 0.01124 -0.00469 -0.00535 D3 0.00330 0.00080 0.00256 -0.00281 -0.00196 A5 A6 D1 D2 D3 A5 0.01736 A6 0.00066 0.00114 D1 0.00102 -0.00011 0.00283 D2 -0.00144 -0.00002 -0.00280 0.00302 D3 0.00177 0.00013 0.00117 -0.00119 0.00261 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00008 0.00010 0.00045 0.00050 0.00153 Eigenvalues --- 0.11477 0.15511 0.34394 0.52499 0.54569 Eigenvalues --- 0.558051000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.98D-05 Eigenvector: D2 D1 A4 A5 A3 1 0.74469 0.60418 0.16249 -0.16069 -0.12592 R6 D3 A6 R3 A2 1 0.09596 0.04140 -0.03731 -0.00197 -0.00067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.82032154D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99779 -0.17186 0.23877 -0.06241 -0.00229 Iteration 1 RMS(Cart)= 0.00106652 RMS(Int)= 0.00000515 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000505 Iteration 1 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.14783 -0.00028 0.00000 0.00000 0.00000 10.14783 R2 1.81993 0.00000 0.00000 -0.00000 -0.00000 1.81993 R3 1.82120 -0.00012 0.00003 -0.00004 -0.00003 1.82117 R4 1.82006 0.00000 0.00000 -0.00000 -0.00000 1.82006 R5 1.82006 0.00000 0.00000 -0.00000 0.00000 1.82006 R6 8.44310 -0.00012 -0.00112 0.00003 -0.00110 8.44200 A1 1.83169 -0.00000 0.00001 0.00000 0.00001 1.83170 A2 1.83645 0.00000 -0.00001 0.00001 0.00000 1.83645 A3 2.18063 -0.00000 -0.00042 0.00036 -0.00006 2.18057 A4 2.18040 -0.00000 0.00025 -0.00046 -0.00021 2.18019 A5 2.74582 -0.00007 0.00192 0.00001 0.00192 2.74774 A6 3.14157 0.00000 -0.00004 0.00009 0.00005 3.14162 D1 1.77201 -0.00000 0.00110 0.00025 0.00135 1.77336 D2 -1.77169 0.00000 0.00014 0.00001 0.00014 -1.77156 D3 2.72373 -0.00000 -0.00054 -0.00008 -0.00061 2.72311 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002737 0.001800 NO RMS Displacement 0.001065 0.001200 YES Predicted change in Energy=-1.245695D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.202593 -0.339136 -1.442637 2 8 0 0.208734 0.338542 3.868528 3 1 0 0.980706 0.129919 4.405334 4 1 0 -0.311065 0.950671 4.400254 5 1 0 -0.708741 -1.132979 -1.239846 6 1 0 0.030918 0.032720 -0.584758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.370000 0.000000 3 H 5.984896 0.963133 0.000000 4 H 5.984542 0.963133 1.530468 0.000000 5 H 0.963067 5.394684 6.026376 6.025818 0.000000 6 H 0.963722 4.467314 5.080607 5.080348 1.528100 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.9178187 1.9220297 1.9209828 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.1093723894 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= 78 RedAO= T EigKep= 2.98D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000307 0.000281 0.000274 Rot= 1.000000 -0.000030 0.000020 0.000004 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920317643 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0032 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 0.000029165 0.000048406 0.000392371 2 8 -0.000030707 -0.000050419 -0.000396267 3 1 0.000000589 -0.000000400 -0.000000392 4 1 -0.000000712 0.000000191 -0.000000332 5 1 0.000000151 -0.000000120 -0.000000179 6 1 0.000001515 0.000002343 0.000004799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396267 RMS 0.000132852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275449 RMS 0.000085613 Search for a local minimum. Step number 7 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.35D-10 DEPred=-1.25D-10 R= 1.89D+00 Trust test= 1.89D+00 RLast= 2.68D-03 DXMaxT set to 4.39D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08216 R2 -0.01584 0.55524 R3 0.13240 -0.00595 0.32146 R4 0.00189 -0.00308 0.00586 0.53466 R5 0.00228 -0.00552 0.00794 -0.01243 0.53197 R6 -0.05488 0.00267 -0.12936 -0.00341 -0.00442 A1 0.01294 0.02321 0.02447 0.00292 0.00417 A2 -0.00114 -0.00133 -0.00458 0.02351 0.02410 A3 0.00056 0.00012 0.00337 -0.01116 -0.01133 A4 -0.00187 0.00053 -0.00230 -0.01082 -0.01087 A5 -0.03090 0.00145 -0.07309 -0.00163 -0.00216 A6 -0.00114 -0.00002 -0.00249 0.00015 0.00021 D1 -0.00367 0.00118 -0.00863 -0.00112 -0.00137 D2 0.00438 -0.00126 0.01018 0.00114 0.00143 D3 -0.00384 0.00141 -0.00999 0.00329 0.00294 R6 A1 A2 A3 A4 R6 0.05879 A1 -0.00764 0.15940 A2 0.00180 -0.00197 0.07906 A3 -0.00031 0.00026 -0.03682 0.02036 A4 0.00200 0.00030 -0.03634 0.01878 0.01915 A5 0.03322 -0.00539 0.00360 -0.00125 0.00002 A6 0.00115 -0.00020 0.00082 -0.00083 -0.00007 D1 0.00354 0.00070 -0.01099 0.00474 0.00503 D2 -0.00425 -0.00065 0.01102 -0.00462 -0.00522 D3 0.00366 0.00076 0.00229 -0.00269 -0.00179 A5 A6 D1 D2 D3 A5 0.01937 A6 0.00067 0.00110 D1 0.00138 -0.00013 0.00289 D2 -0.00176 0.00001 -0.00283 0.00298 D3 0.00199 0.00014 0.00124 -0.00127 0.00261 ITU= 0 0 0 0 0 1 0 Eigenvalues --- 0.00007 0.00010 0.00040 0.00047 0.00147 Eigenvalues --- 0.11341 0.15517 0.37202 0.52442 0.54569 Eigenvalues --- 0.558111000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.46D-05 Eigenvector: D1 D2 D3 A3 A4 1 0.76343 0.57360 -0.19125 -0.17764 0.11646 A5 R6 A6 R3 A1 1 0.06665 -0.03769 -0.02459 -0.00122 0.00058 Eigenvalue 2 is 9.90D-05 Eigenvector: D3 D2 A5 R6 D1 1 0.59305 0.57840 -0.41482 0.24414 -0.22609 A3 A4 A6 R3 A1 1 0.12933 0.11885 -0.00965 -0.00252 -0.00190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.62681753D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.90519 0.06549 0.02292 0.00020 0.00338 RFO-DIIS coefs: 0.00281 Iteration 1 RMS(Cart)= 0.00014303 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.14783 -0.00028 -0.00000 0.00000 0.00000 10.14783 R2 1.81993 -0.00000 0.00000 0.00000 0.00000 1.81993 R3 1.82117 -0.00011 0.00000 0.00000 0.00001 1.82118 R4 1.82006 0.00000 -0.00000 0.00000 0.00000 1.82006 R5 1.82006 0.00000 -0.00000 0.00000 0.00000 1.82006 R6 8.44200 -0.00013 0.00001 -0.00000 0.00000 8.44200 A1 1.83170 0.00000 0.00000 -0.00000 0.00000 1.83170 A2 1.83645 -0.00000 0.00000 0.00001 0.00001 1.83646 A3 2.18057 -0.00000 -0.00004 -0.00000 -0.00004 2.18053 A4 2.18019 -0.00000 -0.00005 -0.00000 -0.00006 2.18014 A5 2.74774 -0.00007 -0.00001 -0.00000 -0.00001 2.74773 A6 3.14162 0.00000 0.00005 -0.00000 0.00005 3.14167 D1 1.77336 -0.00000 -0.00029 -0.00000 -0.00029 1.77307 D2 -1.77156 0.00000 -0.00054 0.00000 -0.00054 -1.77210 D3 2.72311 -0.00000 -0.00021 -0.00000 -0.00021 2.72290 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-3.408118D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.37 -DE/DX = -0.0003 ! ! R2 R(1,5) 0.9631 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.4673 -DE/DX = -0.0001 ! ! A1 A(5,1,6) 104.9488 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2209 -DE/DX = 0.0 ! ! A3 A(3,2,6) 124.9373 -DE/DX = 0.0 ! ! A4 A(4,2,6) 124.9159 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 157.4337 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0018 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 101.6061 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -101.5026 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 156.0228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01376716 RMS(Int)= 0.00815063 Iteration 2 RMS(Cart)= 0.00006875 RMS(Int)= 0.00815056 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00815056 Iteration 1 RMS(Cart)= 0.00425432 RMS(Int)= 0.00252974 Iteration 2 RMS(Cart)= 0.00131887 RMS(Int)= 0.00278751 Iteration 3 RMS(Cart)= 0.00040939 RMS(Int)= 0.00295857 Iteration 4 RMS(Cart)= 0.00012713 RMS(Int)= 0.00301863 Iteration 5 RMS(Cart)= 0.00003948 RMS(Int)= 0.00303790 Iteration 6 RMS(Cart)= 0.00001226 RMS(Int)= 0.00304394 Iteration 7 RMS(Cart)= 0.00000381 RMS(Int)= 0.00304582 Iteration 8 RMS(Cart)= 0.00000118 RMS(Int)= 0.00304640 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00304659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.203547 -0.340631 -1.458119 2 8 0 0.210611 0.341724 3.882561 3 1 0 0.983077 0.133534 4.418824 4 1 0 -0.308673 0.954599 4.413931 5 1 0 -0.710778 -1.136662 -1.266924 6 1 0 0.027268 0.027174 -0.583398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.400000 0.000000 3 H 6.014264 0.963133 0.000000 4 H 6.014120 0.963133 1.530617 0.000000 5 H 0.963070 5.436154 6.067147 6.066891 0.000000 6 H 0.976572 4.480775 5.093831 5.093748 1.538321 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.2758294 1.9009657 1.8999135 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.9966859692 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000450 0.000852 -0.000959 Rot= 1.000000 0.000053 -0.000032 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920142243 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 0.003167262 0.005040754 0.010937164 2 8 -0.000035824 -0.000058949 -0.000416255 3 1 -0.000013701 0.000014999 0.000011556 4 1 0.000019101 -0.000006134 0.000011603 5 1 -0.000022964 -0.000033772 0.000398278 6 1 -0.003113874 -0.004956898 -0.010942346 ------------------------------------------------------------------- Cartesian Forces: Max 0.010942346 RMS 0.004145973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009017409 RMS 0.002755816 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 0.08216 R2 -0.01584 0.55524 R3 0.13240 -0.00595 0.32146 R4 0.00189 -0.00308 0.00586 0.53466 R5 0.00228 -0.00552 0.00794 -0.01243 0.53197 R6 -0.05488 0.00267 -0.12936 -0.00341 -0.00442 A1 0.01294 0.02321 0.02447 0.00292 0.00417 A2 -0.00114 -0.00133 -0.00458 0.02351 0.02410 A3 0.00056 0.00012 0.00337 -0.01116 -0.01133 A4 -0.00187 0.00053 -0.00230 -0.01082 -0.01087 A5 -0.03090 0.00145 -0.07309 -0.00163 -0.00216 A6 -0.00114 -0.00002 -0.00249 0.00015 0.00021 D1 -0.00367 0.00118 -0.00863 -0.00112 -0.00137 D2 0.00438 -0.00126 0.01018 0.00114 0.00143 D3 -0.00384 0.00141 -0.00999 0.00329 0.00294 R6 A1 A2 A3 A4 R6 0.05879 A1 -0.00764 0.15940 A2 0.00180 -0.00197 0.07906 A3 -0.00031 0.00026 -0.03682 0.02036 A4 0.00200 0.00030 -0.03634 0.01878 0.01915 A5 0.03322 -0.00539 0.00360 -0.00125 0.00002 A6 0.00115 -0.00020 0.00082 -0.00083 -0.00007 D1 0.00354 0.00070 -0.01099 0.00474 0.00503 D2 -0.00425 -0.00065 0.01102 -0.00462 -0.00522 D3 0.00366 0.00076 0.00229 -0.00269 -0.00179 A5 A6 D1 D2 D3 A5 0.01937 A6 0.00067 0.00110 D1 0.00138 -0.00013 0.00289 D2 -0.00176 0.00001 -0.00283 0.00298 D3 0.00199 0.00014 0.00124 -0.00127 0.00261 ITU= 0 Eigenvalues --- 0.00007 0.00010 0.00040 0.00047 0.00147 Eigenvalues --- 0.11341 0.15517 0.37113 0.52442 0.54569 Eigenvalues --- 0.558111000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.59659999D-04 EMin= 7.45375552D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04698891 RMS(Int)= 0.00205750 Iteration 2 RMS(Cart)= 0.00163337 RMS(Int)= 0.00073744 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00073743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073743 Iteration 1 RMS(Cart)= 0.00032496 RMS(Int)= 0.00018342 Iteration 2 RMS(Cart)= 0.00009842 RMS(Int)= 0.00020186 Iteration 3 RMS(Cart)= 0.00002981 RMS(Int)= 0.00021378 Iteration 4 RMS(Cart)= 0.00000903 RMS(Int)= 0.00021785 Iteration 5 RMS(Cart)= 0.00000273 RMS(Int)= 0.00021913 Iteration 6 RMS(Cart)= 0.00000083 RMS(Int)= 0.00021951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.20452 -0.00394 0.00000 0.00000 -0.00000 10.20452 R2 1.81994 0.00012 0.00000 -0.00005 -0.00005 1.81989 R3 1.84545 -0.00902 0.00000 -0.02090 -0.01920 1.82626 R4 1.82006 -0.00001 0.00000 0.00039 0.00039 1.82044 R5 1.82006 -0.00001 0.00000 0.00052 0.00052 1.82058 R6 8.46744 0.00354 0.00000 0.06133 0.06318 8.53062 A1 1.83171 -0.00070 0.00000 -0.00075 -0.00075 1.83096 A2 1.83671 0.00006 0.00000 -0.00053 -0.00138 1.83533 A3 2.18046 -0.00001 0.00000 0.02733 0.02657 2.20704 A4 2.18034 0.00008 0.00000 0.00215 0.00132 2.18167 A5 2.76210 0.00195 0.00000 -0.07282 -0.07148 2.69063 A6 3.14167 -0.00000 0.00000 -0.04571 -0.04564 3.09603 D1 1.77382 0.00026 0.00000 0.00112 0.00068 1.77450 D2 -1.77285 -0.00026 0.00000 0.10024 0.10069 -1.67217 D3 2.72377 0.00029 0.00000 0.07338 0.07311 2.79688 Item Value Threshold Converged? Maximum Force 0.007324 0.000450 NO RMS Force 0.002554 0.000300 NO Maximum Displacement 0.107187 0.001800 NO RMS Displacement 0.046337 0.001200 NO Predicted change in Energy=-1.326731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.198046 -0.364599 -1.464058 2 8 0 0.225562 0.352642 3.871306 3 1 0 0.978440 0.129828 4.429471 4 1 0 -0.324831 0.931448 4.410015 5 1 0 -0.726680 -1.128509 -1.210203 6 1 0 0.043513 0.058928 -0.629656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.399999 0.000000 3 H 6.030113 0.963338 0.000000 4 H 6.016690 0.963409 1.530193 0.000000 5 H 0.963044 5.377946 6.024679 5.999313 0.000000 6 H 0.966413 4.514207 5.145277 5.127890 1.529784 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.0789803 1.9015451 1.9004166 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.0413499879 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.011911 -0.020651 -0.011345 Rot= 0.999996 0.002415 -0.000321 0.001581 Ang= 0.33 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920284849 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0032 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 0.000710258 0.001358783 0.002637761 2 8 -0.000051630 0.000104285 -0.000018081 3 1 -0.000093077 -0.000008761 -0.000177727 4 1 0.000100503 -0.000137628 -0.000186959 5 1 -0.000016771 -0.000068104 0.000054527 6 1 -0.000649283 -0.001248574 -0.002309520 ------------------------------------------------------------------- Cartesian Forces: Max 0.002637761 RMS 0.000964625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002102530 RMS 0.000643686 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= -1.43D-04 DEPred=-1.33D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 7.3893D-01 4.9971D-01 Trust test= 1.07D+00 RLast= 1.67D-01 DXMaxT set to 5.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06907 R2 -0.01471 0.55519 R3 0.09930 -0.00321 0.23805 R4 -0.00054 -0.00304 0.00011 0.53479 R5 -0.00111 -0.00547 -0.00009 -0.01224 0.53224 R6 -0.04120 0.00153 -0.09485 -0.00100 -0.00105 A1 0.01166 0.02340 0.02104 0.00240 0.00343 A2 0.00065 -0.00137 -0.00031 0.02347 0.02404 A3 -0.00064 0.00014 0.00053 -0.01110 -0.01124 A4 -0.00178 0.00050 -0.00204 -0.01075 -0.01078 A5 -0.02178 0.00079 -0.05032 -0.00036 -0.00039 A6 0.00029 -0.00005 0.00089 0.00007 0.00010 D1 -0.00284 0.00111 -0.00650 -0.00094 -0.00113 D2 0.00297 -0.00116 0.00668 0.00098 0.00120 D3 -0.00299 0.00133 -0.00783 0.00348 0.00320 R6 A1 A2 A3 A4 R6 0.04452 A1 -0.00624 0.15942 A2 0.00002 -0.00161 0.07906 A3 0.00088 0.00000 -0.03684 0.02039 A4 0.00189 0.00028 -0.03638 0.01881 0.01915 A5 0.02378 -0.00429 0.00263 -0.00062 -0.00008 A6 -0.00027 0.00011 0.00084 -0.00086 -0.00011 D1 0.00266 0.00077 -0.01111 0.00483 0.00503 D2 -0.00279 -0.00084 0.01115 -0.00470 -0.00520 D3 0.00277 0.00083 0.00215 -0.00260 -0.00179 A5 A6 D1 D2 D3 A5 0.01333 A6 -0.00007 0.00114 D1 0.00078 -0.00023 0.00284 D2 -0.00085 0.00011 -0.00273 0.00284 D3 0.00138 0.00003 0.00118 -0.00117 0.00256 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00011 0.00041 0.00047 0.00155 Eigenvalues --- 0.11345 0.15433 0.27817 0.52411 0.54570 Eigenvalues --- 0.557841000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.49237295D-05 EMin= 7.49008157D-05 Quartic linear search produced a step of 0.23666. Iteration 1 RMS(Cart)= 0.09035616 RMS(Int)= 0.00767609 Iteration 2 RMS(Cart)= 0.00742523 RMS(Int)= 0.00226459 Iteration 3 RMS(Cart)= 0.00005778 RMS(Int)= 0.00226355 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00226355 Iteration 1 RMS(Cart)= 0.00111962 RMS(Int)= 0.00069838 Iteration 2 RMS(Cart)= 0.00035457 RMS(Int)= 0.00077026 Iteration 3 RMS(Cart)= 0.00011232 RMS(Int)= 0.00081902 Iteration 4 RMS(Cart)= 0.00003559 RMS(Int)= 0.00083651 Iteration 5 RMS(Cart)= 0.00001127 RMS(Int)= 0.00084224 Iteration 6 RMS(Cart)= 0.00000357 RMS(Int)= 0.00084408 Iteration 7 RMS(Cart)= 0.00000113 RMS(Int)= 0.00084466 Iteration 8 RMS(Cart)= 0.00000036 RMS(Int)= 0.00084485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.20452 -0.00103 -0.00000 0.00000 0.00000 10.20452 R2 1.81989 0.00008 -0.00001 0.00000 -0.00001 1.81988 R3 1.82626 -0.00210 -0.00454 -0.00748 -0.00520 1.82106 R4 1.82044 -0.00017 0.00009 -0.00048 -0.00038 1.82006 R5 1.82058 -0.00024 0.00012 -0.00065 -0.00053 1.82005 R6 8.53062 0.00064 0.01495 -0.09070 -0.06874 8.46188 A1 1.83096 -0.00006 -0.00018 0.00164 0.00147 1.83243 A2 1.83533 0.00012 -0.00033 0.00067 0.00043 1.83576 A3 2.20704 -0.00009 0.00629 -0.01766 -0.01170 2.19534 A4 2.18167 -0.00000 0.00031 0.01632 0.01669 2.19836 A5 2.69063 0.00043 -0.01692 0.14128 0.12745 2.81808 A6 3.09603 0.00009 -0.01080 0.08804 0.07702 3.17305 D1 1.77450 0.00005 0.00016 0.15261 0.15396 1.92846 D2 -1.67217 -0.00006 0.02383 0.11662 0.13923 -1.53294 D3 2.79688 0.00007 0.01730 -0.00632 0.01248 2.80936 Item Value Threshold Converged? Maximum Force 0.001685 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.186008 0.001800 NO RMS Displacement 0.091249 0.001200 NO Predicted change in Energy=-1.741710D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.180843 -0.343496 -1.455104 2 8 0 0.235185 0.358518 3.882882 3 1 0 1.007823 0.193438 4.433707 4 1 0 -0.351276 0.896200 4.425631 5 1 0 -0.776538 -1.085420 -1.306316 6 1 0 0.063607 -0.039503 -0.573925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.400000 0.000000 3 H 6.031527 0.963135 0.000000 4 H 6.012398 0.963128 1.530062 0.000000 5 H 0.963038 5.480540 6.145509 6.079710 0.000000 6 H 0.963661 4.477833 5.101194 5.103256 1.528457 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 232.8765083 1.8996965 1.8964062 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.0481359378 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= 78 RedAO= T EigKep= 2.99D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.020130 0.023222 0.013590 Rot= 0.999999 -0.001087 0.000483 -0.000472 Ang= -0.15 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920287793 A.U. after 10 cycles NFock= 10 Conv=0.68D-09 -V/T= 2.0032 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 0.000002089 0.000003620 0.000303075 2 8 -0.000051929 -0.000068372 -0.000295694 3 1 0.000048429 -0.000029711 -0.000051822 4 1 -0.000034663 0.000035784 -0.000039054 5 1 0.000012641 0.000000388 0.000018902 6 1 0.000023432 0.000058292 0.000064593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303075 RMS 0.000106780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253334 RMS 0.000088293 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.94D-06 DEPred=-1.74D-05 R= 1.69D-01 Trust test= 1.69D-01 RLast= 2.66D-01 DXMaxT set to 5.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07004 R2 -0.01454 0.55516 R3 0.10531 -0.00306 0.26196 R4 -0.00086 -0.00297 -0.00021 0.53461 R5 -0.00168 -0.00535 -0.00082 -0.01251 0.53185 R6 -0.04198 0.00135 -0.10040 -0.00065 -0.00044 A1 0.01245 0.02335 0.02336 0.00251 0.00358 A2 0.00261 -0.00154 0.00442 0.02380 0.02452 A3 -0.00224 0.00028 -0.00336 -0.01137 -0.01163 A4 -0.00284 0.00058 -0.00477 -0.01090 -0.01098 A5 -0.02389 0.00079 -0.05785 -0.00034 -0.00029 A6 -0.00023 -0.00004 -0.00065 0.00007 0.00011 D1 -0.00341 0.00113 -0.00821 -0.00099 -0.00119 D2 0.00366 -0.00120 0.00863 0.00105 0.00131 D3 -0.00285 0.00129 -0.00789 0.00356 0.00333 R6 A1 A2 A3 A4 R6 0.04512 A1 -0.00702 0.15952 A2 -0.00196 -0.00149 0.07884 A3 0.00250 -0.00010 -0.03666 0.02025 A4 0.00295 0.00017 -0.03637 0.01880 0.01919 A5 0.02578 -0.00494 0.00145 0.00035 0.00063 A6 0.00023 -0.00001 0.00070 -0.00074 -0.00001 D1 0.00322 0.00067 -0.01123 0.00493 0.00512 D2 -0.00348 -0.00074 0.01122 -0.00477 -0.00527 D3 0.00261 0.00076 0.00191 -0.00240 -0.00168 A5 A6 D1 D2 D3 A5 0.01560 A6 0.00035 0.00119 D1 0.00126 -0.00015 0.00292 D2 -0.00138 0.00002 -0.00281 0.00292 D3 0.00146 0.00007 0.00123 -0.00124 0.00251 ITU= 0 1 0 Eigenvalues --- 0.00007 0.00012 0.00046 0.00062 0.00160 Eigenvalues --- 0.11258 0.15435 0.29453 0.52376 0.54569 Eigenvalues --- 0.557731000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.15D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.69771 0.68270 -0.15077 0.14702 -0.04292 A5 R6 A6 A2 R3 1 -0.02424 0.01308 -0.01302 0.00189 -0.00179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.17725731D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30189 0.69811 Iteration 1 RMS(Cart)= 0.05742408 RMS(Int)= 0.00340654 Iteration 2 RMS(Cart)= 0.00307963 RMS(Int)= 0.00141646 Iteration 3 RMS(Cart)= 0.00000860 RMS(Int)= 0.00141644 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00141644 Iteration 1 RMS(Cart)= 0.00059498 RMS(Int)= 0.00035803 Iteration 2 RMS(Cart)= 0.00018572 RMS(Int)= 0.00039459 Iteration 3 RMS(Cart)= 0.00005796 RMS(Int)= 0.00041900 Iteration 4 RMS(Cart)= 0.00001809 RMS(Int)= 0.00042761 Iteration 5 RMS(Cart)= 0.00000564 RMS(Int)= 0.00043039 Iteration 6 RMS(Cart)= 0.00000176 RMS(Int)= 0.00043127 Iteration 7 RMS(Cart)= 0.00000055 RMS(Int)= 0.00043154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.20452 -0.00025 -0.00000 0.00000 0.00000 10.20452 R2 1.81988 -0.00001 0.00001 0.00004 0.00005 1.81993 R3 1.82106 -0.00006 0.00363 -0.00211 -0.00196 1.81910 R4 1.82006 0.00001 0.00027 -0.00025 0.00002 1.82008 R5 1.82005 0.00002 0.00037 -0.00035 0.00002 1.82006 R6 8.46188 -0.00014 0.04799 -0.01764 0.02676 8.48864 A1 1.83243 -0.00004 -0.00102 0.00043 -0.00059 1.83184 A2 1.83576 0.00008 -0.00030 0.00402 0.00188 1.83764 A3 2.19534 -0.00005 0.00817 -0.04011 -0.03352 2.16182 A4 2.19836 -0.00003 -0.01165 0.00620 -0.00717 2.19119 A5 2.81808 -0.00013 -0.08897 0.04183 -0.04889 2.76918 A6 3.17305 -0.00002 -0.05377 0.01879 -0.03497 3.13808 D1 1.92846 -0.00002 -0.10748 0.03290 -0.07556 1.85290 D2 -1.53294 -0.00001 -0.09720 -0.08689 -0.18311 -1.71604 D3 2.80936 -0.00003 -0.00871 -0.09740 -0.10655 2.70281 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.094396 0.001800 NO RMS Displacement 0.058295 0.001200 NO Predicted change in Energy=-5.921314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.191920 -0.343501 -1.454723 2 8 0 0.207159 0.338280 3.887178 3 1 0 0.995490 0.155200 4.409347 4 1 0 -0.319774 0.938991 4.424877 5 1 0 -0.731333 -1.119681 -1.270151 6 1 0 0.038337 0.010449 -0.589653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.400000 0.000000 3 H 6.003829 0.963143 0.000000 4 H 6.019206 0.963136 1.531172 0.000000 5 H 0.963063 5.440999 6.071568 6.069667 0.000000 6 H 0.962624 4.491993 5.091866 5.112333 1.527306 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.2530050 1.9009512 1.8994415 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.0589641606 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= 78 RedAO= T EigKep= 2.98D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.021201 -0.007026 0.003018 Rot= 0.999999 -0.001280 0.000934 -0.000376 Ang= -0.19 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920293406 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0032 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 -0.000264637 -0.000392590 -0.000553054 2 8 -0.000051011 -0.000090840 -0.000492219 3 1 -0.000073685 0.000066695 0.000053654 4 1 0.000095283 -0.000026740 0.000050805 5 1 0.000005174 -0.000000609 -0.000038481 6 1 0.000288875 0.000444083 0.000979295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979295 RMS 0.000337431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000682214 RMS 0.000227049 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.61D-06 DEPred=-5.92D-06 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 8.4041D-01 7.1058D-01 Trust test= 9.48D-01 RLast= 2.37D-01 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08139 R2 -0.01488 0.55513 R3 0.13479 -0.00402 0.33802 R4 -0.00400 -0.00272 -0.00759 0.53426 R5 -0.00471 -0.00506 -0.00782 -0.01308 0.53100 R6 -0.05439 0.00173 -0.13234 0.00244 0.00253 A1 0.01494 0.02320 0.02985 0.00203 0.00322 A2 -0.00659 -0.00128 -0.01889 0.02494 0.02561 A3 0.00286 0.00016 0.00964 -0.01211 -0.01238 A4 0.00109 0.00046 0.00506 -0.01124 -0.01129 A5 -0.03069 0.00101 -0.07521 0.00125 0.00122 A6 0.00005 -0.00008 -0.00005 0.00019 0.00028 D1 -0.00361 0.00115 -0.00864 -0.00095 -0.00117 D2 0.00378 -0.00122 0.00904 0.00092 0.00119 D3 -0.00427 0.00132 -0.01129 0.00374 0.00351 R6 A1 A2 A3 A4 R6 0.05854 A1 -0.00976 0.15992 A2 0.00742 -0.00373 0.08278 A3 -0.00271 0.00119 -0.03877 0.02135 A4 -0.00101 0.00111 -0.03780 0.01957 0.01968 A5 0.03307 -0.00650 0.00663 -0.00254 -0.00153 A6 -0.00005 -0.00005 0.00064 -0.00068 -0.00000 D1 0.00345 0.00065 -0.01091 0.00473 0.00498 D2 -0.00368 -0.00075 0.01071 -0.00447 -0.00504 D3 0.00404 0.00040 0.00252 -0.00274 -0.00191 A5 A6 D1 D2 D3 A5 0.01948 A6 0.00019 0.00115 D1 0.00134 -0.00016 0.00289 D2 -0.00151 0.00002 -0.00279 0.00288 D3 0.00216 0.00002 0.00126 -0.00130 0.00259 ITU= 1 0 1 0 Eigenvalues --- 0.00006 0.00014 0.00047 0.00053 0.00153 Eigenvalues --- 0.11647 0.15446 0.38605 0.52435 0.54571 Eigenvalues --- 0.557531000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.28D-05 Eigenvector: D2 D1 A4 A3 A5 1 0.70643 0.68032 0.14219 -0.13128 0.01852 D3 R6 A2 A6 A1 1 -0.01529 -0.00998 0.00162 0.00115 0.00080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.53491421D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11140 -0.22571 0.11432 Iteration 1 RMS(Cart)= 0.01870996 RMS(Int)= 0.00033649 Iteration 2 RMS(Cart)= 0.00027773 RMS(Int)= 0.00013821 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013821 Iteration 1 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.20452 0.00006 0.00000 0.00000 0.00000 10.20452 R2 1.81993 -0.00001 0.00001 -0.00001 -0.00000 1.81992 R3 1.81910 0.00068 0.00038 0.00145 0.00179 1.82089 R4 1.82008 -0.00004 0.00005 -0.00005 -0.00000 1.82008 R5 1.82006 -0.00004 0.00006 -0.00004 0.00002 1.82008 R6 8.48864 -0.00045 0.01084 -0.01068 0.00012 8.48876 A1 1.83184 0.00007 -0.00023 0.00017 -0.00007 1.83177 A2 1.83764 -0.00014 0.00016 -0.00095 -0.00100 1.83664 A3 2.16182 0.00007 -0.00240 0.01421 0.01152 2.17334 A4 2.19119 0.00005 -0.00271 -0.01043 -0.01334 2.17785 A5 2.76918 -0.00026 -0.02002 0.01677 -0.00331 2.76588 A6 3.13808 -0.00000 -0.01270 0.01408 0.00137 3.13945 D1 1.85290 -0.00001 -0.02602 -0.02358 -0.04947 1.80344 D2 -1.71604 0.00001 -0.03631 -0.01982 -0.05627 -1.77231 D3 2.70281 -0.00003 -0.01330 0.01065 -0.00238 2.70043 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.034174 0.001800 NO RMS Displacement 0.018725 0.001200 NO Predicted change in Energy=-1.358323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.200232 -0.338714 -1.455037 2 8 0 0.207573 0.335723 3.887138 3 1 0 0.988313 0.141746 4.416724 4 1 0 -0.310275 0.951925 4.416079 5 1 0 -0.713249 -1.131969 -1.267834 6 1 0 0.025828 0.021027 -0.590194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.400000 0.000000 3 H 6.010080 0.963143 0.000000 4 H 6.012310 0.963146 1.530595 0.000000 5 H 0.963061 5.438361 6.068926 6.067279 0.000000 6 H 0.963572 4.492056 5.100017 5.103166 1.528016 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.0174194 1.9008579 1.8997978 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.0551036508 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= 78 RedAO= T EigKep= 2.98D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.008978 0.004338 -0.000209 Rot= 0.999999 -0.000579 -0.000748 -0.001157 Ang= -0.17 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920294946 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0032 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 -0.000013304 -0.000013695 0.000272247 2 8 -0.000033073 -0.000046097 -0.000397947 3 1 -0.000019352 0.000011166 0.000005778 4 1 0.000021990 -0.000014308 0.000003955 5 1 -0.000002338 -0.000006818 -0.000011263 6 1 0.000046077 0.000069752 0.000127230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397947 RMS 0.000120336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227240 RMS 0.000077963 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.54D-06 DEPred=-1.36D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.71D-02 DXNew= 1.1951D+00 2.3133D-01 Trust test= 1.13D+00 RLast= 7.71D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07464 R2 -0.01534 0.55512 R3 0.11437 -0.00511 0.27874 R4 -0.00194 -0.00244 -0.00184 0.53291 R5 -0.00231 -0.00473 -0.00111 -0.01480 0.52882 R6 -0.04737 0.00220 -0.11127 0.00025 -0.00005 A1 0.01155 0.02311 0.02072 0.00311 0.00445 A2 -0.00105 -0.00113 -0.00465 0.02423 0.02466 A3 0.00015 0.00014 0.00278 -0.01195 -0.01216 A4 -0.00121 0.00037 -0.00084 -0.01083 -0.01075 A5 -0.02570 0.00126 -0.06088 -0.00007 -0.00033 A6 -0.00016 -0.00014 -0.00070 0.00056 0.00072 D1 -0.00329 0.00117 -0.00765 -0.00115 -0.00140 D2 0.00334 -0.00119 0.00792 0.00102 0.00127 D3 -0.00371 0.00140 -0.00952 0.00350 0.00321 R6 A1 A2 A3 A4 R6 0.05124 A1 -0.00628 0.15879 A2 0.00189 -0.00185 0.08156 A3 -0.00003 0.00036 -0.03827 0.02113 A4 0.00130 0.00031 -0.03735 0.01942 0.01951 A5 0.02794 -0.00432 0.00338 -0.00098 -0.00019 A6 0.00020 -0.00018 0.00087 -0.00075 -0.00013 D1 0.00310 0.00079 -0.01128 0.00490 0.00514 D2 -0.00322 -0.00080 0.01105 -0.00464 -0.00517 D3 0.00345 0.00076 0.00207 -0.00253 -0.00171 A5 A6 D1 D2 D3 A5 0.01604 A6 0.00036 0.00108 D1 0.00109 -0.00014 0.00289 D2 -0.00123 0.00004 -0.00280 0.00290 D3 0.00173 0.00006 0.00122 -0.00125 0.00255 ITU= 1 1 0 1 0 Eigenvalues --- 0.00006 0.00020 0.00046 0.00051 0.00142 Eigenvalues --- 0.11676 0.15476 0.32001 0.51963 0.54571 Eigenvalues --- 0.557331000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.39D-05 Eigenvector: D1 D2 A3 D3 A4 1 0.73941 0.62241 -0.15539 -0.12541 0.11936 A5 R6 A6 A1 A2 1 0.09001 -0.04990 -0.03422 0.00061 0.00056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.14992876D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19202 -0.41420 0.05907 0.16311 Iteration 1 RMS(Cart)= 0.00837913 RMS(Int)= 0.00018850 Iteration 2 RMS(Cart)= 0.00005802 RMS(Int)= 0.00017406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017406 Iteration 1 RMS(Cart)= 0.00006159 RMS(Int)= 0.00003659 Iteration 2 RMS(Cart)= 0.00001912 RMS(Int)= 0.00004032 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00004279 Iteration 4 RMS(Cart)= 0.00000184 RMS(Int)= 0.00004366 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00004394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.20452 -0.00023 -0.00000 0.00000 -0.00000 10.20452 R2 1.81992 0.00000 -0.00001 0.00002 0.00001 1.81993 R3 1.82089 -0.00001 0.00163 -0.00132 -0.00004 1.82085 R4 1.82008 -0.00001 0.00006 -0.00009 -0.00004 1.82004 R5 1.82008 -0.00002 0.00009 -0.00013 -0.00005 1.82004 R6 8.48876 -0.00016 0.00529 0.00194 0.00686 8.49562 A1 1.83177 0.00002 -0.00012 0.00016 0.00004 1.83181 A2 1.83664 -0.00002 -0.00068 0.00033 -0.00007 1.83657 A3 2.17334 0.00001 0.01157 -0.00446 0.00737 2.18071 A4 2.17785 0.00001 -0.00369 0.00499 0.00157 2.17941 A5 2.76588 -0.00010 -0.01056 -0.00125 -0.01205 2.75383 A6 3.13945 0.00000 -0.00453 0.01167 0.00714 3.14659 D1 1.80344 -0.00001 -0.01782 -0.00269 -0.02042 1.78302 D2 -1.77231 0.00000 0.00717 -0.00013 0.00694 -1.76537 D3 2.70043 -0.00001 0.02118 0.00038 0.02157 2.72200 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.017416 0.001800 NO RMS Displacement 0.008411 0.001200 NO Predicted change in Energy=-1.208905D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.204752 -0.339743 -1.456842 2 8 0 0.211383 0.339856 3.884037 3 1 0 0.985435 0.137722 4.420313 4 1 0 -0.312053 0.949502 4.415026 5 1 0 -0.712044 -1.134009 -1.258618 6 1 0 0.029989 0.026410 -0.597040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.400000 0.000000 3 H 6.015435 0.963124 0.000000 4 H 6.012694 0.963122 1.530520 0.000000 5 H 0.963066 5.428802 6.062094 6.057330 0.000000 6 H 0.963551 4.495687 5.108727 5.107827 1.528029 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.0883202 1.9008699 1.8998231 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.0552922769 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= 78 RedAO= T EigKep= 2.99D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.003451 0.000616 -0.003239 Rot= 1.000000 0.000287 -0.000596 -0.000411 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920295101 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0032 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 -0.000011718 -0.000022857 0.000248094 2 8 -0.000033653 -0.000059858 -0.000408865 3 1 0.000000514 0.000004855 0.000010376 4 1 0.000003022 0.000004634 0.000011257 5 1 0.000000124 0.000001053 -0.000004829 6 1 0.000041712 0.000072173 0.000143967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408865 RMS 0.000120666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222486 RMS 0.000077089 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.55D-07 DEPred=-1.21D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 3.51D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07455 R2 -0.01481 0.55520 R3 0.11408 -0.00405 0.27792 R4 -0.00337 -0.00282 -0.00453 0.53478 R5 -0.00423 -0.00523 -0.00482 -0.01248 0.53173 R6 -0.04728 0.00165 -0.11101 0.00177 0.00199 A1 0.01274 0.02343 0.02305 0.00182 0.00275 A2 -0.00162 -0.00107 -0.00492 0.02516 0.02571 A3 0.00028 0.00008 0.00257 -0.01234 -0.01258 A4 -0.00077 0.00038 -0.00036 -0.01140 -0.01141 A5 -0.02558 0.00100 -0.06051 0.00066 0.00067 A6 0.00035 -0.00005 0.00031 0.00017 0.00022 D1 -0.00329 0.00111 -0.00773 -0.00107 -0.00126 D2 0.00322 -0.00117 0.00775 0.00112 0.00137 D3 -0.00360 0.00139 -0.00936 0.00343 0.00312 R6 A1 A2 A3 A4 R6 0.05115 A1 -0.00754 0.15980 A2 0.00262 -0.00180 0.08112 A3 -0.00024 0.00022 -0.03799 0.02096 A4 0.00078 0.00041 -0.03722 0.01932 0.01949 A5 0.02785 -0.00487 0.00331 -0.00084 -0.00026 A6 -0.00032 0.00017 0.00074 -0.00070 -0.00004 D1 0.00310 0.00065 -0.01126 0.00491 0.00512 D2 -0.00309 -0.00079 0.01114 -0.00470 -0.00521 D3 0.00334 0.00077 0.00209 -0.00255 -0.00172 A5 A6 D1 D2 D3 A5 0.01588 A6 0.00009 0.00117 D1 0.00111 -0.00019 0.00290 D2 -0.00118 0.00004 -0.00280 0.00290 D3 0.00170 0.00008 0.00121 -0.00126 0.00254 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00007 0.00012 0.00045 0.00053 0.00153 Eigenvalues --- 0.11588 0.15500 0.32040 0.52457 0.54572 Eigenvalues --- 0.557731000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.74D-05 Eigenvector: D1 D2 D3 A3 A5 1 0.75794 0.56749 -0.17530 -0.17323 0.14642 A4 R6 A6 A2 A1 1 0.11728 -0.08373 -0.02314 0.00147 0.00115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.99125883D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29552 -0.31291 0.02274 -0.05874 0.05339 Iteration 1 RMS(Cart)= 0.00681768 RMS(Int)= 0.00005860 Iteration 2 RMS(Cart)= 0.00003856 RMS(Int)= 0.00004088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004088 Iteration 1 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.20452 -0.00022 -0.00000 0.00000 -0.00000 10.20452 R2 1.81993 -0.00000 0.00000 0.00000 0.00000 1.81994 R3 1.82085 0.00000 0.00022 0.00008 0.00035 1.82120 R4 1.82004 0.00001 0.00001 0.00001 0.00002 1.82006 R5 1.82004 0.00001 0.00001 0.00001 0.00002 1.82006 R6 8.49562 -0.00017 0.00584 -0.00005 0.00583 8.50145 A1 1.83181 0.00001 -0.00007 0.00001 -0.00006 1.83175 A2 1.83657 -0.00001 -0.00002 -0.00009 -0.00015 1.83642 A3 2.18071 0.00001 0.00242 0.00004 0.00240 2.18311 A4 2.17941 0.00000 -0.00023 0.00004 -0.00023 2.17918 A5 2.75383 -0.00010 -0.01057 -0.00005 -0.01060 2.74322 A6 3.14659 -0.00000 -0.00221 0.00003 -0.00219 3.14441 D1 1.78302 -0.00001 -0.01380 0.00002 -0.01372 1.76930 D2 -1.76537 0.00001 -0.00538 -0.00001 -0.00545 -1.77081 D3 2.72200 -0.00001 0.00518 -0.00002 0.00525 2.72725 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.015106 0.001800 NO RMS Displacement 0.006813 0.001200 NO Predicted change in Energy=-8.688624D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.206852 -0.341374 -1.457852 2 8 0 0.211752 0.340756 3.882510 3 1 0 0.983009 0.133241 4.420772 4 1 0 -0.310934 0.950518 4.414127 5 1 0 -0.708837 -1.136716 -1.250624 6 1 0 0.029820 0.033312 -0.602057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.400000 0.000000 3 H 6.016581 0.963133 0.000000 4 H 6.013314 0.963134 1.530450 0.000000 5 H 0.963068 5.420284 6.053088 6.050147 0.000000 6 H 0.963736 4.498774 5.113449 5.110722 1.528142 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.7896754 1.9010261 1.9000112 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.0547816774 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= 78 RedAO= T EigKep= 2.99D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002022 -0.001263 -0.001676 Rot= 1.000000 0.000156 -0.000176 -0.000090 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920295186 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0032 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 0.000037724 0.000057970 0.000408236 2 8 -0.000029817 -0.000048337 -0.000383479 3 1 0.000000854 -0.000001129 -0.000001698 4 1 -0.000001332 -0.000000156 -0.000001490 5 1 -0.000000333 0.000000066 0.000000599 6 1 -0.000007096 -0.000008415 -0.000022169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408236 RMS 0.000133821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277631 RMS 0.000086390 Search for a local minimum. Step number 7 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.52D-08 DEPred=-8.69D-08 R= 9.81D-01 Trust test= 9.81D-01 RLast= 2.01D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08114 R2 -0.01452 0.55512 R3 0.12939 -0.00337 0.31339 R4 -0.00399 -0.00255 -0.00591 0.53396 R5 -0.00495 -0.00490 -0.00642 -0.01358 0.53030 R6 -0.05374 0.00135 -0.12599 0.00242 0.00273 A1 0.01466 0.02335 0.02752 0.00221 0.00325 A2 -0.00547 -0.00074 -0.01387 0.02476 0.02503 A3 0.00213 -0.00007 0.00691 -0.01223 -0.01235 A4 0.00091 0.00019 0.00357 -0.01111 -0.01096 A5 -0.02943 0.00083 -0.06936 0.00107 0.00115 A6 0.00116 -0.00014 0.00232 0.00046 0.00060 D1 -0.00351 0.00106 -0.00824 -0.00102 -0.00119 D2 0.00297 -0.00110 0.00719 0.00105 0.00126 D3 -0.00427 0.00137 -0.01090 0.00352 0.00323 R6 A1 A2 A3 A4 R6 0.05748 A1 -0.00945 0.16003 A2 0.00655 -0.00200 0.08209 A3 -0.00213 0.00035 -0.03861 0.02133 A4 -0.00095 0.00043 -0.03747 0.01952 0.01950 A5 0.03163 -0.00600 0.00545 -0.00189 -0.00120 A6 -0.00113 0.00020 0.00079 -0.00070 -0.00012 D1 0.00329 0.00051 -0.01108 0.00483 0.00503 D2 -0.00281 -0.00072 0.01098 -0.00464 -0.00512 D3 0.00400 0.00057 0.00244 -0.00271 -0.00187 A5 A6 D1 D2 D3 A5 0.01806 A6 -0.00044 0.00105 D1 0.00125 -0.00025 0.00291 D2 -0.00106 0.00011 -0.00277 0.00286 D3 0.00208 0.00000 0.00124 -0.00124 0.00260 ITU= 0 0 1 1 0 1 0 Eigenvalues --- 0.00007 0.00013 0.00045 0.00048 0.00137 Eigenvalues --- 0.11652 0.15463 0.36392 0.52286 0.54573 Eigenvalues --- 0.557411000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.17D-05 Eigenvector: D1 D2 D3 A5 A3 1 0.76861 0.54156 -0.19799 0.16832 -0.16733 A4 R6 A6 A2 A1 1 0.10089 -0.09992 -0.01599 0.00155 0.00115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.09809756D-09. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.48125 -0.62339 0.07555 0.06033 0.00626 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00173315 RMS(Int)= 0.00000831 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000792 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000792 Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.20452 -0.00028 -0.00000 0.00000 0.00000 10.20452 R2 1.81994 0.00000 0.00000 0.00000 0.00000 1.81994 R3 1.82120 -0.00013 0.00007 -0.00010 -0.00005 1.82115 R4 1.82006 -0.00000 0.00001 -0.00002 -0.00000 1.82006 R5 1.82006 -0.00000 0.00002 -0.00002 -0.00000 1.82006 R6 8.50145 -0.00011 0.00166 -0.00026 0.00139 8.50284 A1 1.83175 -0.00000 -0.00003 0.00002 -0.00001 1.83175 A2 1.83642 0.00000 -0.00001 0.00002 0.00003 1.83645 A3 2.18311 -0.00000 -0.00045 -0.00100 -0.00143 2.18167 A4 2.17918 -0.00000 0.00060 0.00126 0.00187 2.18105 A5 2.74322 -0.00007 -0.00286 0.00060 -0.00228 2.74095 A6 3.14441 -0.00000 -0.00194 -0.00083 -0.00277 3.14164 D1 1.76930 -0.00000 0.00007 -0.00056 -0.00048 1.76881 D2 -1.77081 0.00000 0.00128 0.00011 0.00140 -1.76942 D3 2.72725 -0.00000 0.00029 0.00033 0.00061 2.72786 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003274 0.001800 NO RMS Displacement 0.001734 0.001200 NO Predicted change in Energy=-2.449694D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.206255 -0.342379 -1.458049 2 8 0 0.211224 0.341363 3.882196 3 1 0 0.982814 0.132455 4.419439 4 1 0 -0.310758 0.950366 4.415369 5 1 0 -0.708829 -1.136844 -1.248892 6 1 0 0.029763 0.034776 -0.603188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.400000 0.000000 3 H 6.015331 0.963133 0.000000 4 H 6.014911 0.963133 1.530465 0.000000 5 H 0.963069 5.418455 6.050020 6.049691 0.000000 6 H 0.963711 4.499510 5.113181 5.112746 1.528119 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.7234252 1.9010598 1.9000492 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.0549896583 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= 78 RedAO= T EigKep= 2.99D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000515 -0.000850 -0.000340 Rot= 1.000000 0.000118 0.000094 0.000148 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920295192 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0032 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 0.000030112 0.000049571 0.000386713 2 8 -0.000030409 -0.000049909 -0.000387296 3 1 -0.000000008 0.000000448 0.000000321 4 1 0.000000107 -0.000000031 0.000000460 5 1 0.000000189 -0.000000004 0.000000180 6 1 0.000000010 -0.000000074 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387296 RMS 0.000130453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270285 RMS 0.000083952 Search for a local minimum. Step number 8 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.32D-09 DEPred=-2.45D-09 R= 2.17D+00 Trust test= 2.17D+00 RLast= 4.79D-03 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07342 R2 -0.01446 0.55509 R3 0.11264 -0.00330 0.27725 R4 -0.00385 -0.00239 -0.00554 0.53346 R5 -0.00491 -0.00470 -0.00623 -0.01421 0.52949 R6 -0.04583 0.00128 -0.10878 0.00232 0.00273 A1 0.01316 0.02332 0.02415 0.00252 0.00357 A2 -0.00317 -0.00050 -0.00869 0.02409 0.02411 A3 0.00078 -0.00017 0.00389 -0.01197 -0.01198 A4 0.00012 0.00007 0.00173 -0.01076 -0.01048 A5 -0.02597 0.00078 -0.06182 0.00106 0.00119 A6 -0.00010 -0.00020 -0.00038 0.00075 0.00096 D1 -0.00319 0.00102 -0.00753 -0.00094 -0.00107 D2 0.00292 -0.00106 0.00712 0.00093 0.00110 D3 -0.00374 0.00136 -0.00976 0.00352 0.00324 R6 A1 A2 A3 A4 R6 0.04938 A1 -0.00796 0.15971 A2 0.00427 -0.00089 0.08150 A3 -0.00078 -0.00022 -0.03841 0.02127 A4 -0.00017 -0.00002 -0.03718 0.01943 0.01935 A5 0.02809 -0.00539 0.00441 -0.00127 -0.00085 A6 0.00017 -0.00026 0.00115 -0.00086 -0.00029 D1 0.00297 0.00046 -0.01117 0.00490 0.00504 D2 -0.00273 -0.00063 0.01096 -0.00465 -0.00509 D3 0.00346 0.00068 0.00234 -0.00265 -0.00184 A5 A6 D1 D2 D3 A5 0.01651 A6 0.00016 0.00099 D1 0.00111 -0.00017 0.00289 D2 -0.00102 0.00012 -0.00276 0.00285 D3 0.00183 0.00007 0.00121 -0.00123 0.00257 ITU= 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00008 0.00012 0.00036 0.00051 0.00128 Eigenvalues --- 0.11661 0.15442 0.31974 0.52115 0.54573 Eigenvalues --- 0.557261000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.64D-05 Eigenvector: D1 D2 A3 D3 A4 1 0.73834 0.60202 -0.18229 -0.14379 0.14190 A5 A6 R6 A2 A1 1 0.10341 -0.06257 -0.06144 0.00165 0.00096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.13484977D-10. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.77834 0.32068 -0.11039 -0.02535 0.03863 RFO-DIIS coefs: -0.00191 0.00000 Iteration 1 RMS(Cart)= 0.00034860 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000267 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.20452 -0.00027 -0.00000 0.00000 -0.00000 10.20452 R2 1.81994 -0.00000 0.00000 -0.00000 0.00000 1.81994 R3 1.82115 -0.00011 -0.00002 0.00002 0.00000 1.82115 R4 1.82006 0.00000 0.00000 -0.00000 0.00000 1.82006 R5 1.82006 0.00000 0.00000 -0.00000 0.00000 1.82006 R6 8.50284 -0.00012 0.00024 -0.00002 0.00023 8.50307 A1 1.83175 -0.00000 -0.00000 -0.00000 -0.00000 1.83174 A2 1.83645 -0.00000 0.00002 -0.00002 -0.00000 1.83645 A3 2.18167 0.00000 -0.00002 0.00001 -0.00001 2.18166 A4 2.18105 -0.00000 0.00002 0.00001 0.00003 2.18108 A5 2.74095 -0.00007 -0.00038 -0.00001 -0.00039 2.74056 A6 3.14164 0.00000 0.00020 0.00000 0.00020 3.14184 D1 1.76881 -0.00000 0.00065 0.00000 0.00066 1.76947 D2 -1.76942 0.00000 0.00079 -0.00000 0.00079 -1.76863 D3 2.72786 -0.00000 0.00002 -0.00000 0.00002 2.72789 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-7.877699D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.4 -DE/DX = -0.0003 ! ! R2 R(1,5) 0.9631 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.4995 -DE/DX = -0.0001 ! ! A1 A(5,1,6) 104.9513 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2208 -DE/DX = 0.0 ! ! A3 A(3,2,6) 125.0007 -DE/DX = 0.0 ! ! A4 A(4,2,6) 124.9648 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 157.0447 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0024 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 101.3456 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -101.3801 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 156.2951 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01383575 RMS(Int)= 0.00813969 Iteration 2 RMS(Cart)= 0.00006953 RMS(Int)= 0.00813962 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00813962 Iteration 1 RMS(Cart)= 0.00426441 RMS(Int)= 0.00251989 Iteration 2 RMS(Cart)= 0.00131849 RMS(Int)= 0.00277631 Iteration 3 RMS(Cart)= 0.00040819 RMS(Int)= 0.00294598 Iteration 4 RMS(Cart)= 0.00012642 RMS(Int)= 0.00300539 Iteration 5 RMS(Cart)= 0.00003916 RMS(Int)= 0.00302439 Iteration 6 RMS(Cart)= 0.00001213 RMS(Int)= 0.00303033 Iteration 7 RMS(Cart)= 0.00000376 RMS(Int)= 0.00303218 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00303275 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00303293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.207131 -0.343955 -1.473554 2 8 0 0.213197 0.344566 3.896191 3 1 0 0.985310 0.136374 4.432962 4 1 0 -0.308647 0.953943 4.429073 5 1 0 -0.711330 -1.140328 -1.275857 6 1 0 0.026560 0.029137 -0.601939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.430000 0.000000 3 H 6.044796 0.963133 0.000000 4 H 6.044489 0.963133 1.530608 0.000000 5 H 0.963073 5.459830 6.090908 6.090513 0.000000 6 H 0.976484 4.513037 5.126493 5.126276 1.538276 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.0732800 1.8803379 1.8793224 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.9432053425 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000576 0.000781 -0.000999 Rot= 1.000000 0.000059 -0.000030 0.000007 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920122025 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 0.003183640 0.005078352 0.010831328 2 8 -0.000035248 -0.000057648 -0.000405648 3 1 -0.000013870 0.000014991 0.000011467 4 1 0.000019219 -0.000006292 0.000011504 5 1 -0.000020877 -0.000031426 0.000396465 6 1 -0.003132863 -0.004997978 -0.010845116 ------------------------------------------------------------------- Cartesian Forces: Max 0.010845116 RMS 0.004122990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008990271 RMS 0.002743970 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 0.07342 R2 -0.01446 0.55509 R3 0.11264 -0.00330 0.27725 R4 -0.00385 -0.00239 -0.00554 0.53346 R5 -0.00491 -0.00470 -0.00623 -0.01421 0.52949 R6 -0.04583 0.00128 -0.10878 0.00232 0.00273 A1 0.01316 0.02332 0.02415 0.00252 0.00357 A2 -0.00317 -0.00050 -0.00869 0.02409 0.02411 A3 0.00078 -0.00017 0.00389 -0.01197 -0.01198 A4 0.00012 0.00007 0.00173 -0.01076 -0.01048 A5 -0.02597 0.00078 -0.06182 0.00106 0.00119 A6 -0.00010 -0.00020 -0.00038 0.00075 0.00096 D1 -0.00319 0.00102 -0.00753 -0.00094 -0.00107 D2 0.00292 -0.00106 0.00712 0.00093 0.00110 D3 -0.00374 0.00136 -0.00976 0.00352 0.00324 R6 A1 A2 A3 A4 R6 0.04938 A1 -0.00796 0.15971 A2 0.00427 -0.00089 0.08150 A3 -0.00078 -0.00022 -0.03841 0.02127 A4 -0.00017 -0.00002 -0.03718 0.01943 0.01935 A5 0.02809 -0.00539 0.00441 -0.00127 -0.00085 A6 0.00017 -0.00026 0.00115 -0.00086 -0.00029 D1 0.00297 0.00046 -0.01117 0.00490 0.00504 D2 -0.00273 -0.00063 0.01096 -0.00465 -0.00509 D3 0.00346 0.00068 0.00234 -0.00265 -0.00184 A5 A6 D1 D2 D3 A5 0.01651 A6 0.00016 0.00099 D1 0.00111 -0.00017 0.00289 D2 -0.00102 0.00012 -0.00276 0.00285 D3 0.00183 0.00007 0.00121 -0.00123 0.00257 ITU= 0 Eigenvalues --- 0.00008 0.00012 0.00036 0.00051 0.00128 Eigenvalues --- 0.11661 0.15442 0.31898 0.52114 0.54573 Eigenvalues --- 0.557261000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.88940690D-04 EMin= 7.64930293D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01983537 RMS(Int)= 0.00027538 Iteration 2 RMS(Cart)= 0.00025384 RMS(Int)= 0.00006615 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006615 Iteration 1 RMS(Cart)= 0.00002326 RMS(Int)= 0.00001359 Iteration 2 RMS(Cart)= 0.00000717 RMS(Int)= 0.00001497 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00001588 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.26121 -0.00390 0.00000 0.00000 -0.00000 10.26121 R2 1.81994 0.00012 0.00000 0.00001 0.00001 1.81996 R3 1.84529 -0.00899 0.00000 -0.02342 -0.02329 1.82200 R4 1.82006 -0.00001 0.00000 -0.00024 -0.00024 1.81981 R5 1.82006 -0.00001 0.00000 -0.00030 -0.00030 1.81976 R6 8.52840 0.00350 0.00000 0.03453 0.03467 8.56307 A1 1.83175 -0.00069 0.00000 0.00019 0.00019 1.83194 A2 1.83669 0.00006 0.00000 -0.00183 -0.00184 1.83485 A3 2.18159 -0.00001 0.00000 -0.01493 -0.01498 2.16661 A4 2.18128 0.00008 0.00000 0.02200 0.02199 2.20327 A5 2.75516 0.00197 0.00000 -0.02113 -0.02107 2.73409 A6 3.14183 -0.00000 0.00000 -0.01578 -0.01578 3.12606 D1 1.77023 0.00026 0.00000 -0.02394 -0.02384 1.74640 D2 -1.76939 -0.00026 0.00000 -0.00520 -0.00530 -1.77469 D3 2.72877 0.00029 0.00000 0.00720 0.00733 2.73610 Item Value Threshold Converged? Maximum Force 0.007325 0.000450 NO RMS Force 0.002548 0.000300 NO Maximum Displacement 0.038142 0.001800 NO RMS Displacement 0.019828 0.001200 NO Predicted change in Energy=-1.449840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.204917 -0.349477 -1.473938 2 8 0 0.206807 0.351930 3.894806 3 1 0 0.980683 0.124923 4.421078 4 1 0 -0.302981 0.955825 4.445029 5 1 0 -0.704419 -1.144073 -1.257976 6 1 0 0.022785 0.040610 -0.622123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.430000 0.000000 3 H 6.031742 0.963005 0.000000 4 H 6.061980 0.962974 1.529302 0.000000 5 H 0.963081 5.442382 6.058182 6.090566 0.000000 6 H 0.964160 4.531383 5.134058 5.159436 1.528597 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.9375402 1.8803163 1.8793245 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.0002099270 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= 78 RedAO= T EigKep= 3.00D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000630 -0.003282 -0.001172 Rot= 0.999999 0.000904 0.000681 0.000959 Ang= 0.17 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920272567 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0032 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 0.000144321 0.000246600 0.000757261 2 8 -0.000004733 -0.000069595 -0.000375244 3 1 0.000188987 -0.000122260 -0.000007416 4 1 -0.000211789 0.000141047 0.000006461 5 1 0.000006572 0.000014892 0.000024453 6 1 -0.000123359 -0.000210684 -0.000405515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757261 RMS 0.000251791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454594 RMS 0.000180886 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= -1.51D-04 DEPred=-1.45D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.16D-02 DXNew= 1.1951D+00 1.8490D-01 Trust test= 1.04D+00 RLast= 6.16D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07152 R2 -0.01458 0.55510 R3 0.10803 -0.00358 0.26602 R4 -0.00163 -0.00247 -0.00011 0.53358 R5 -0.00233 -0.00480 0.00004 -0.01407 0.52965 R6 -0.04387 0.00139 -0.10402 0.00011 0.00017 A1 0.01250 0.02331 0.02255 0.00293 0.00404 A2 -0.00087 -0.00058 -0.00308 0.02417 0.02421 A3 -0.00011 -0.00013 0.00171 -0.01202 -0.01203 A4 -0.00110 0.00012 -0.00123 -0.01087 -0.01062 A5 -0.02468 0.00084 -0.05869 -0.00019 -0.00025 A6 0.00001 -0.00020 -0.00011 0.00076 0.00097 D1 -0.00314 0.00103 -0.00743 -0.00112 -0.00127 D2 0.00305 -0.00108 0.00745 0.00110 0.00130 D3 -0.00350 0.00137 -0.00917 0.00335 0.00304 R6 A1 A2 A3 A4 R6 0.04736 A1 -0.00729 0.15953 A2 0.00198 -0.00047 0.08154 A3 0.00011 -0.00038 -0.03844 0.02128 A4 0.00103 -0.00024 -0.03728 0.01947 0.01944 A5 0.02678 -0.00498 0.00312 -0.00077 -0.00017 A6 0.00006 -0.00023 0.00115 -0.00087 -0.00029 D1 0.00292 0.00049 -0.01134 0.00497 0.00514 D2 -0.00286 -0.00063 0.01113 -0.00472 -0.00519 D3 0.00322 0.00075 0.00215 -0.00258 -0.00174 A5 A6 D1 D2 D3 A5 0.01567 A6 0.00010 0.00099 D1 0.00107 -0.00018 0.00290 D2 -0.00108 0.00012 -0.00278 0.00288 D3 0.00168 0.00006 0.00120 -0.00123 0.00254 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00012 0.00036 0.00051 0.00128 Eigenvalues --- 0.11707 0.15449 0.30660 0.52098 0.54573 Eigenvalues --- 0.557321000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.71174984D-06 EMin= 7.65156254D-05 Quartic linear search produced a step of 0.03429. Iteration 1 RMS(Cart)= 0.02539983 RMS(Int)= 0.00054850 Iteration 2 RMS(Cart)= 0.00048278 RMS(Int)= 0.00018924 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00018924 Iteration 1 RMS(Cart)= 0.00007460 RMS(Int)= 0.00004482 Iteration 2 RMS(Cart)= 0.00002327 RMS(Int)= 0.00004940 Iteration 3 RMS(Cart)= 0.00000726 RMS(Int)= 0.00005245 Iteration 4 RMS(Cart)= 0.00000226 RMS(Int)= 0.00005353 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00005387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.26121 -0.00040 -0.00000 0.00000 -0.00000 10.26121 R2 1.81996 -0.00001 0.00000 -0.00003 -0.00003 1.81993 R3 1.82200 -0.00045 -0.00080 -0.00045 -0.00081 1.82119 R4 1.81981 0.00018 -0.00001 0.00026 0.00026 1.82007 R5 1.81976 0.00020 -0.00001 0.00033 0.00032 1.82008 R6 8.56307 0.00002 0.00119 -0.02107 -0.01944 8.54364 A1 1.83194 -0.00005 0.00001 0.00001 0.00002 1.83196 A2 1.83485 0.00018 -0.00006 0.00171 0.00145 1.83630 A3 2.16661 -0.00008 -0.00051 0.01415 0.01336 2.17998 A4 2.20327 -0.00009 0.00075 -0.02914 -0.02858 2.17469 A5 2.73409 0.00001 -0.00072 0.03525 0.03475 2.76883 A6 3.12606 0.00000 -0.00054 0.01594 0.01540 3.14146 D1 1.74640 -0.00001 -0.00082 0.04205 0.04136 1.78776 D2 -1.77469 0.00002 -0.00018 -0.00567 -0.00597 -1.78066 D3 2.73610 0.00001 0.00025 -0.02736 -0.02686 2.70924 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.049646 0.001800 NO RMS Displacement 0.025467 0.001200 NO Predicted change in Energy=-6.626441D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.204141 -0.339632 -1.469920 2 8 0 0.211304 0.339291 3.901426 3 1 0 0.987808 0.141206 4.435695 4 1 0 -0.307094 0.956852 4.428235 5 1 0 -0.710974 -1.137216 -1.284248 6 1 0 0.021055 0.019238 -0.604313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.430000 0.000000 3 H 6.043859 0.963140 0.000000 4 H 6.039843 0.963144 1.530393 0.000000 5 H 0.963065 5.470090 6.102291 6.097598 0.000000 6 H 0.963731 4.521097 5.133339 5.129654 1.528255 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.3271927 1.8799867 1.8789583 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.9998938099 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= 78 RedAO= T EigKep= 2.99D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001600 0.005720 0.007050 Rot= 0.999998 -0.001521 -0.000377 -0.001034 Ang= -0.22 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920272988 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0032 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 0.000028392 0.000051068 0.000402461 2 8 -0.000028300 -0.000036568 -0.000358778 3 1 0.000000434 -0.000007029 -0.000010000 4 1 -0.000003122 -0.000005193 -0.000009774 5 1 0.000001853 0.000000738 0.000001407 6 1 0.000000742 -0.000003015 -0.000025316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402461 RMS 0.000128493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273452 RMS 0.000085396 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.22D-07 DEPred=-6.63D-07 R= 6.36D-01 Trust test= 6.36D-01 RLast= 7.27D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07110 R2 -0.01472 0.55509 R3 0.10822 -0.00386 0.26963 R4 -0.00073 -0.00226 0.00064 0.53183 R5 -0.00149 -0.00457 0.00039 -0.01587 0.52785 R6 -0.04338 0.00154 -0.10407 -0.00088 -0.00077 A1 0.01238 0.02326 0.02266 0.00323 0.00433 A2 0.00107 -0.00032 0.00028 0.02120 0.02099 A3 -0.00099 -0.00025 0.00013 -0.01070 -0.01060 A4 -0.00199 -0.00001 -0.00270 -0.00945 -0.00909 A5 -0.02482 0.00091 -0.05986 -0.00030 -0.00024 A6 0.00036 -0.00018 0.00072 0.00032 0.00047 D1 -0.00358 0.00100 -0.00848 -0.00056 -0.00064 D2 0.00358 -0.00104 0.00867 0.00041 0.00051 D3 -0.00367 0.00137 -0.00974 0.00350 0.00324 R6 A1 A2 A3 A4 R6 0.04679 A1 -0.00714 0.15949 A2 -0.00006 0.00019 0.07741 A3 0.00103 -0.00068 -0.03665 0.02051 A4 0.00199 -0.00054 -0.03524 0.01859 0.01844 A5 0.02688 -0.00504 0.00232 -0.00039 0.00017 A6 -0.00029 -0.00012 0.00070 -0.00068 -0.00006 D1 0.00337 0.00034 -0.01077 0.00473 0.00484 D2 -0.00341 -0.00045 0.01038 -0.00441 -0.00480 D3 0.00338 0.00069 0.00218 -0.00258 -0.00177 A5 A6 D1 D2 D3 A5 0.01604 A6 -0.00012 0.00097 D1 0.00135 -0.00016 0.00287 D2 -0.00140 0.00008 -0.00273 0.00279 D3 0.00184 0.00002 0.00124 -0.00128 0.00258 ITU= 0 1 0 Eigenvalues --- 0.00008 0.00014 0.00041 0.00045 0.00131 Eigenvalues --- 0.11204 0.15447 0.30699 0.51656 0.54571 Eigenvalues --- 0.557161000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.66D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.71890 0.64107 -0.17504 0.15029 -0.10623 A5 A6 R6 A2 A1 1 0.05897 -0.05606 -0.03292 0.00130 0.00079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.54760195D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.23569 0.76431 Iteration 1 RMS(Cart)= 0.02513131 RMS(Int)= 0.00054767 Iteration 2 RMS(Cart)= 0.00044658 RMS(Int)= 0.00012635 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012635 Iteration 1 RMS(Cart)= 0.00005570 RMS(Int)= 0.00003229 Iteration 2 RMS(Cart)= 0.00001710 RMS(Int)= 0.00003556 Iteration 3 RMS(Cart)= 0.00000525 RMS(Int)= 0.00003771 Iteration 4 RMS(Cart)= 0.00000161 RMS(Int)= 0.00003845 Iteration 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.00003869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.26121 -0.00027 0.00000 0.00000 0.00000 10.26121 R2 1.81993 -0.00000 0.00002 -0.00000 0.00002 1.81995 R3 1.82119 -0.00013 0.00062 -0.00096 -0.00004 1.82115 R4 1.82007 -0.00000 -0.00020 0.00020 -0.00000 1.82007 R5 1.82008 -0.00001 -0.00025 0.00024 -0.00001 1.82007 R6 8.54364 -0.00011 0.01486 0.01137 0.02655 8.57018 A1 1.83196 -0.00000 -0.00001 -0.00019 -0.00021 1.83175 A2 1.83630 0.00001 -0.00111 0.00116 0.00009 1.83639 A3 2.17998 -0.00001 -0.01021 0.01425 0.00412 2.18410 A4 2.17469 -0.00000 0.02185 -0.01552 0.00636 2.18105 A5 2.76883 -0.00008 -0.02656 -0.01889 -0.04522 2.72361 A6 3.14146 0.00000 -0.01177 0.01353 0.00176 3.14322 D1 1.78776 -0.00001 -0.03161 0.00484 -0.02689 1.76086 D2 -1.78066 0.00001 0.00457 0.00903 0.01371 -1.76695 D3 2.70924 -0.00000 0.02053 0.00443 0.02479 2.73403 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.064886 0.001800 NO RMS Displacement 0.025038 0.001200 NO Predicted change in Energy=-2.550601D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.210891 -0.348047 -1.474185 2 8 0 0.213505 0.344320 3.894745 3 1 0 0.982611 0.132332 4.434351 4 1 0 -0.310234 0.951337 4.428476 5 1 0 -0.710077 -1.140529 -1.249911 6 1 0 0.033045 0.040326 -0.626601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.430000 0.000000 3 H 6.046984 0.963140 0.000000 4 H 6.044805 0.963141 1.530442 0.000000 5 H 0.963075 5.433716 6.065988 6.064640 0.000000 6 H 0.963710 4.535146 5.150086 5.147969 1.528125 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.1331838 1.8806200 1.8796707 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.0016039963 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= 78 RedAO= T EigKep= 3.00D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.005984 -0.006527 -0.007232 Rot= 0.999999 0.000858 -0.000596 -0.000090 Ang= 0.12 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920273308 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0032 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 0.000036784 0.000057994 0.000389927 2 8 -0.000026314 -0.000042513 -0.000365244 3 1 -0.000004221 -0.000000469 -0.000005233 4 1 0.000001298 -0.000004863 -0.000005286 5 1 0.000000799 0.000001586 0.000001507 6 1 -0.000008346 -0.000011735 -0.000015672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389927 RMS 0.000127632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268280 RMS 0.000083384 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.19D-07 DEPred=-2.55D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 6.59D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07100 R2 -0.01484 0.55506 R3 0.10751 -0.00406 0.26665 R4 -0.00175 -0.00208 -0.00218 0.53286 R5 -0.00245 -0.00436 -0.00232 -0.01479 0.52897 R6 -0.04326 0.00166 -0.10330 -0.00003 -0.00000 A1 0.01218 0.02321 0.02216 0.00316 0.00428 A2 0.00034 -0.00002 -0.00201 0.02138 0.02110 A3 -0.00066 -0.00038 0.00115 -0.01083 -0.01071 A4 -0.00170 -0.00016 -0.00171 -0.00946 -0.00906 A5 -0.02459 0.00094 -0.05895 -0.00004 -0.00004 A6 0.00006 -0.00016 -0.00003 0.00040 0.00055 D1 -0.00346 0.00096 -0.00806 -0.00042 -0.00048 D2 0.00344 -0.00098 0.00819 0.00019 0.00026 D3 -0.00356 0.00137 -0.00943 0.00366 0.00340 R6 A1 A2 A3 A4 R6 0.04665 A1 -0.00693 0.15938 A2 0.00052 0.00030 0.07646 A3 0.00077 -0.00073 -0.03625 0.02034 A4 0.00177 -0.00062 -0.03468 0.01835 0.01812 A5 0.02664 -0.00491 0.00261 -0.00052 0.00006 A6 -0.00000 -0.00017 0.00073 -0.00069 -0.00006 D1 0.00325 0.00033 -0.01047 0.00459 0.00468 D2 -0.00328 -0.00043 0.00997 -0.00423 -0.00459 D3 0.00327 0.00072 0.00231 -0.00264 -0.00183 A5 A6 D1 D2 D3 A5 0.01579 A6 0.00003 0.00097 D1 0.00125 -0.00013 0.00280 D2 -0.00129 0.00005 -0.00264 0.00269 D3 0.00175 0.00005 0.00122 -0.00125 0.00257 ITU= 0 0 1 0 Eigenvalues --- 0.00008 0.00012 0.00038 0.00046 0.00131 Eigenvalues --- 0.11049 0.15447 0.30684 0.51878 0.54572 Eigenvalues --- 0.557081000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.65D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.72878 0.63079 -0.17170 0.14125 -0.11717 A5 A6 R6 A2 R3 1 0.06304 -0.04879 -0.03833 0.00211 -0.00080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.32476053D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68363 0.24692 0.06945 Iteration 1 RMS(Cart)= 0.00728939 RMS(Int)= 0.00005864 Iteration 2 RMS(Cart)= 0.00003871 RMS(Int)= 0.00003698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003698 Iteration 1 RMS(Cart)= 0.00001815 RMS(Int)= 0.00001063 Iteration 2 RMS(Cart)= 0.00000560 RMS(Int)= 0.00001171 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00001243 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.26121 -0.00027 -0.00000 0.00000 0.00000 10.26121 R2 1.81995 -0.00000 -0.00000 -0.00001 -0.00001 1.81994 R3 1.82115 -0.00013 0.00007 -0.00012 -0.00016 1.82099 R4 1.82007 -0.00001 -0.00002 0.00001 -0.00001 1.82006 R5 1.82007 -0.00001 -0.00002 0.00001 -0.00001 1.82006 R6 8.57018 -0.00011 -0.00705 -0.00097 -0.00813 8.56206 A1 1.83175 -0.00000 0.00006 -0.00001 0.00005 1.83180 A2 1.83639 0.00000 -0.00013 0.00016 0.00006 1.83645 A3 2.18410 -0.00000 -0.00223 0.00050 -0.00171 2.18239 A4 2.18105 -0.00000 -0.00003 0.00038 0.00038 2.18143 A5 2.72361 -0.00006 0.01189 0.00175 0.01358 2.73719 A6 3.14322 -0.00000 -0.00163 0.00008 -0.00155 3.14167 D1 1.76086 -0.00000 0.00564 0.00061 0.00624 1.76711 D2 -1.76695 0.00000 -0.00392 0.00327 -0.00065 -1.76761 D3 2.73403 -0.00000 -0.00598 0.00255 -0.00344 2.73059 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.019357 0.001800 NO RMS Displacement 0.007285 0.001200 NO Predicted change in Energy=-1.550860D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.208438 -0.345908 -1.473117 2 8 0 0.213061 0.344211 3.896331 3 1 0 0.984008 0.134444 4.434164 4 1 0 -0.309510 0.952439 4.429816 5 1 0 -0.710657 -1.139587 -1.260155 6 1 0 0.029496 0.034139 -0.620164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.430000 0.000000 3 H 6.045547 0.963133 0.000000 4 H 6.044877 0.963134 1.530465 0.000000 5 H 0.963070 5.444654 6.076209 6.075628 0.000000 6 H 0.963627 4.530847 5.144647 5.143976 1.528086 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.6010966 1.8803894 1.8794091 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.0014306183 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= 78 RedAO= T EigKep= 2.99D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.002359 0.002032 0.001756 Rot= 1.000000 -0.000138 0.000207 0.000113 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920273320 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0032 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 0.000010728 0.000018866 0.000318862 2 8 -0.000030122 -0.000048530 -0.000377198 3 1 -0.000001544 0.000001343 0.000000311 4 1 0.000001874 -0.000001353 0.000000339 5 1 0.000000240 -0.000000082 -0.000001972 6 1 0.000018824 0.000029757 0.000059658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377198 RMS 0.000118438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243595 RMS 0.000076935 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.20D-08 DEPred=-1.55D-08 R= 7.72D-01 Trust test= 7.72D-01 RLast= 1.75D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08305 R2 -0.01449 0.55501 R3 0.13778 -0.00323 0.34264 R4 -0.00128 -0.00202 -0.00123 0.53164 R5 -0.00202 -0.00428 -0.00151 -0.01626 0.52721 R6 -0.05578 0.00129 -0.13479 -0.00060 -0.00053 A1 0.01515 0.02320 0.02956 0.00332 0.00446 A2 -0.00358 0.00015 -0.01191 0.02039 0.01991 A3 0.00111 -0.00046 0.00563 -0.01045 -0.01026 A4 -0.00032 -0.00026 0.00180 -0.00886 -0.00834 A5 -0.03282 0.00077 -0.07959 -0.00029 -0.00026 A6 0.00028 -0.00016 0.00052 0.00038 0.00052 D1 -0.00381 0.00090 -0.00895 -0.00036 -0.00039 D2 0.00369 -0.00091 0.00883 0.00006 0.00010 D3 -0.00498 0.00136 -0.01299 0.00366 0.00341 R6 A1 A2 A3 A4 R6 0.05962 A1 -0.01006 0.15995 A2 0.00461 -0.00022 0.07608 A3 -0.00109 -0.00049 -0.03612 0.02030 A4 0.00033 -0.00049 -0.03422 0.01817 0.01777 A5 0.03522 -0.00684 0.00504 -0.00162 -0.00077 A6 -0.00024 -0.00013 0.00069 -0.00067 -0.00005 D1 0.00361 0.00017 -0.01011 0.00443 0.00452 D2 -0.00354 -0.00027 0.00955 -0.00404 -0.00438 D3 0.00476 0.00041 0.00272 -0.00283 -0.00197 A5 A6 D1 D2 D3 A5 0.02134 A6 -0.00011 0.00097 D1 0.00154 -0.00015 0.00277 D2 -0.00152 0.00007 -0.00260 0.00263 D3 0.00270 0.00003 0.00127 -0.00130 0.00273 ITU= 0 0 0 1 0 Eigenvalues --- 0.00008 0.00012 0.00036 0.00043 0.00130 Eigenvalues --- 0.10937 0.15457 0.39713 0.51556 0.54572 Eigenvalues --- 0.556951000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.61D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.72960 0.63005 -0.16917 0.13853 -0.11646 A5 A6 R6 A2 A1 1 0.07243 -0.04681 -0.04364 0.00221 0.00076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.40080817D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26121 -0.01935 -0.21645 -0.02540 Iteration 1 RMS(Cart)= 0.00375187 RMS(Int)= 0.00003217 Iteration 2 RMS(Cart)= 0.00000996 RMS(Int)= 0.00002987 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002987 Iteration 1 RMS(Cart)= 0.00001448 RMS(Int)= 0.00000844 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000929 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000986 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.26121 -0.00024 0.00000 0.00000 -0.00000 10.26121 R2 1.81994 -0.00000 0.00000 0.00000 0.00000 1.81994 R3 1.82099 -0.00006 -0.00007 0.00016 0.00017 1.82116 R4 1.82006 -0.00000 0.00000 -0.00001 -0.00000 1.82006 R5 1.82006 -0.00000 0.00000 -0.00001 -0.00000 1.82006 R6 8.56206 -0.00014 0.00381 0.00001 0.00390 8.56596 A1 1.83180 0.00000 -0.00004 0.00000 -0.00004 1.83177 A2 1.83645 -0.00000 0.00007 -0.00007 -0.00002 1.83643 A3 2.18239 0.00000 0.00089 -0.00019 0.00068 2.18307 A4 2.18143 -0.00000 0.00091 0.00018 0.00107 2.18250 A5 2.73719 -0.00008 -0.00651 -0.00027 -0.00672 2.73047 A6 3.14167 0.00000 0.00041 -0.00030 0.00011 3.14178 D1 1.76711 -0.00000 -0.00382 0.00054 -0.00328 1.76382 D2 -1.76761 0.00001 0.00299 0.00038 0.00337 -1.76423 D3 2.73059 -0.00001 0.00441 -0.00024 0.00418 2.73477 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.009657 0.001800 NO RMS Displacement 0.003738 0.001200 NO Predicted change in Energy=-7.452528D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.209309 -0.347293 -1.473765 2 8 0 0.213508 0.345055 3.895292 3 1 0 0.983326 0.133353 4.433980 4 1 0 -0.310197 0.951319 4.429895 5 1 0 -0.710857 -1.139833 -1.255044 6 1 0 0.031487 0.037137 -0.623483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.430000 0.000000 3 H 6.046061 0.963132 0.000000 4 H 6.045641 0.963132 1.530453 0.000000 5 H 0.963072 5.439238 6.070935 6.070583 0.000000 6 H 0.963716 4.532911 5.147154 5.146757 1.528137 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.4343540 1.8804807 1.8795119 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.0012665828 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= 78 RedAO= T EigKep= 3.00D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000703 -0.001076 -0.001116 Rot= 1.000000 0.000144 -0.000085 0.000004 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920273329 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0032 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 0.000036102 0.000058971 0.000395735 2 8 -0.000029843 -0.000048985 -0.000376946 3 1 0.000000513 0.000000293 0.000000373 4 1 -0.000000281 0.000000281 0.000000431 5 1 -0.000000080 -0.000000500 0.000000614 6 1 -0.000006411 -0.000010060 -0.000020208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395735 RMS 0.000130665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269986 RMS 0.000083921 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.01D-09 DEPred=-7.45D-09 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.01D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07316 R2 -0.01463 0.55508 R3 0.11316 -0.00355 0.28138 R4 0.00026 -0.00199 0.00252 0.53216 R5 -0.00022 -0.00427 0.00289 -0.01570 0.52781 R6 -0.04558 0.00136 -0.10943 -0.00235 -0.00258 A1 0.01309 0.02323 0.02443 0.00353 0.00468 A2 -0.00129 -0.00001 -0.00638 0.02060 0.02019 A3 0.00006 -0.00038 0.00310 -0.01055 -0.01039 A4 -0.00106 -0.00019 0.00004 -0.00905 -0.00858 A5 -0.02706 0.00082 -0.06525 -0.00125 -0.00139 A6 0.00023 -0.00014 0.00038 0.00043 0.00058 D1 -0.00321 0.00092 -0.00744 -0.00051 -0.00058 D2 0.00303 -0.00094 0.00717 0.00023 0.00031 D3 -0.00380 0.00132 -0.01008 0.00348 0.00321 R6 A1 A2 A3 A4 R6 0.04908 A1 -0.00804 0.15953 A2 0.00245 0.00014 0.07643 A3 -0.00012 -0.00067 -0.03628 0.02037 A4 0.00103 -0.00059 -0.03445 0.01827 0.01791 A5 0.02929 -0.00567 0.00385 -0.00108 -0.00038 A6 -0.00019 -0.00012 0.00066 -0.00066 -0.00004 D1 0.00295 0.00028 -0.01028 0.00451 0.00458 D2 -0.00281 -0.00040 0.00974 -0.00412 -0.00445 D3 0.00358 0.00061 0.00261 -0.00278 -0.00195 A5 A6 D1 D2 D3 A5 0.01797 A6 -0.00008 0.00098 D1 0.00116 -0.00014 0.00272 D2 -0.00111 0.00005 -0.00254 0.00257 D3 0.00203 0.00003 0.00119 -0.00120 0.00262 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00008 0.00012 0.00034 0.00043 0.00130 Eigenvalues --- 0.11023 0.15431 0.32579 0.51685 0.54572 Eigenvalues --- 0.557051000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.52D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.73459 0.61751 -0.17171 0.13722 -0.12626 A5 R6 A6 A2 A1 1 0.09536 -0.05856 -0.04774 0.00229 0.00084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.03453929D-09. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.84175 0.06340 0.02746 0.06739 0.00000 Iteration 1 RMS(Cart)= 0.00158753 RMS(Int)= 0.00001071 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00001049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001049 Iteration 1 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.26121 -0.00027 0.00000 0.00000 0.00000 10.26121 R2 1.81994 0.00000 -0.00000 0.00000 -0.00000 1.81994 R3 1.82116 -0.00013 -0.00001 -0.00003 -0.00007 1.82109 R4 1.82006 0.00000 0.00000 -0.00000 0.00000 1.82006 R5 1.82006 0.00000 0.00000 -0.00000 0.00000 1.82006 R6 8.56596 -0.00011 -0.00164 0.00004 -0.00163 8.56433 A1 1.83177 -0.00000 0.00001 0.00000 0.00002 1.83178 A2 1.83643 -0.00000 -0.00001 0.00000 0.00000 1.83643 A3 2.18307 0.00000 -0.00022 -0.00014 -0.00035 2.18272 A4 2.18250 -0.00000 -0.00063 0.00013 -0.00050 2.18200 A5 2.73047 -0.00007 0.00282 -0.00001 0.00280 2.73327 A6 3.14178 0.00000 0.00001 0.00012 0.00013 3.14191 D1 1.76382 -0.00000 0.00174 0.00005 0.00179 1.76561 D2 -1.76423 0.00000 -0.00140 0.00003 -0.00136 -1.76560 D3 2.73477 -0.00000 -0.00201 -0.00006 -0.00206 2.73271 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004033 0.001800 NO RMS Displacement 0.001584 0.001200 NO Predicted change in Energy=-7.982856D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.208955 -0.346698 -1.473484 2 8 0 0.213288 0.344615 3.895752 3 1 0 0.983670 0.133935 4.434035 4 1 0 -0.309955 0.951743 4.429828 5 1 0 -0.710868 -1.139668 -1.257178 6 1 0 0.030778 0.035810 -0.622078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.430000 0.000000 3 H 6.045838 0.963133 0.000000 4 H 6.045267 0.963133 1.530455 0.000000 5 H 0.963072 5.441494 6.073174 6.072625 0.000000 6 H 0.963679 4.532048 5.146058 5.145560 1.528116 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.4963421 1.8804453 1.8794722 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.0013436841 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= 78 RedAO= T EigKep= 3.00D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000270 0.000436 0.000490 Rot= 1.000000 -0.000067 0.000036 -0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920273329 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0032 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 0.000025405 0.000041760 0.000363469 2 8 -0.000029616 -0.000048565 -0.000376590 3 1 -0.000000269 0.000000444 0.000000097 4 1 0.000000242 -0.000000337 0.000000177 5 1 0.000000239 0.000000038 -0.000000433 6 1 0.000003999 0.000006660 0.000013280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376590 RMS 0.000124676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258939 RMS 0.000080435 Search for a local minimum. Step number 7 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.52D-10 DEPred=-7.98D-10 R= 8.17D-01 Trust test= 8.17D-01 RLast= 4.49D-03 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07495 R2 -0.01469 0.55509 R3 0.11772 -0.00372 0.29299 R4 -0.00020 -0.00206 0.00136 0.53158 R5 -0.00074 -0.00436 0.00162 -0.01635 0.52708 R6 -0.04776 0.00139 -0.11497 -0.00187 -0.00207 A1 0.01331 0.02320 0.02499 0.00335 0.00446 A2 -0.00228 0.00001 -0.00892 0.02047 0.02004 A3 0.00050 -0.00040 0.00423 -0.01052 -0.01035 A4 -0.00069 -0.00019 0.00099 -0.00892 -0.00843 A5 -0.02833 0.00087 -0.06849 -0.00096 -0.00108 A6 0.00022 -0.00014 0.00035 0.00040 0.00054 D1 -0.00331 0.00092 -0.00768 -0.00048 -0.00055 D2 0.00314 -0.00094 0.00744 0.00019 0.00027 D3 -0.00407 0.00133 -0.01075 0.00357 0.00331 R6 A1 A2 A3 A4 R6 0.05162 A1 -0.00841 0.15948 A2 0.00368 0.00006 0.07661 A3 -0.00068 -0.00066 -0.03636 0.02040 A4 0.00056 -0.00055 -0.03446 0.01828 0.01788 A5 0.03078 -0.00584 0.00457 -0.00141 -0.00066 A6 -0.00018 -0.00012 0.00065 -0.00066 -0.00003 D1 0.00303 0.00023 -0.01019 0.00446 0.00454 D2 -0.00290 -0.00035 0.00964 -0.00407 -0.00441 D3 0.00390 0.00057 0.00275 -0.00284 -0.00201 A5 A6 D1 D2 D3 A5 0.01886 A6 -0.00006 0.00098 D1 0.00121 -0.00013 0.00272 D2 -0.00117 0.00005 -0.00253 0.00256 D3 0.00221 0.00003 0.00120 -0.00121 0.00266 ITU= 0 0 0 0 0 1 0 Eigenvalues --- 0.00007 0.00012 0.00034 0.00042 0.00130 Eigenvalues --- 0.11020 0.15439 0.34049 0.51542 0.54572 Eigenvalues --- 0.557081000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.49D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.72945 0.62840 -0.16832 0.13842 -0.11460 A5 R6 A6 A2 A1 1 0.08612 -0.05262 -0.04689 0.00224 0.00077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-4.75359294D-10. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.57806 0.42194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00072544 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000017 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 10.26121 -0.00026 -0.00000 0.00000 -0.00000 10.26121 R2 1.81994 -0.00000 0.00000 0.00000 0.00000 1.81994 R3 1.82109 -0.00010 0.00003 -0.00000 0.00003 1.82112 R4 1.82006 -0.00000 -0.00000 0.00000 -0.00000 1.82006 R5 1.82006 -0.00000 -0.00000 0.00000 -0.00000 1.82006 R6 8.56433 -0.00012 0.00069 0.00008 0.00077 8.56510 A1 1.83178 0.00000 -0.00001 0.00000 -0.00001 1.83178 A2 1.83643 -0.00000 -0.00000 -0.00000 -0.00000 1.83643 A3 2.18272 0.00000 0.00015 -0.00001 0.00014 2.18286 A4 2.18200 -0.00000 0.00021 -0.00005 0.00016 2.18217 A5 2.73327 -0.00007 -0.00118 -0.00013 -0.00131 2.73195 A6 3.14191 -0.00000 -0.00006 0.00002 -0.00004 3.14188 D1 1.76561 -0.00000 -0.00076 0.00016 -0.00059 1.76502 D2 -1.76560 0.00000 0.00058 0.00003 0.00061 -1.76499 D3 2.73271 -0.00000 0.00087 -0.00013 0.00074 2.73345 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001888 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-5.201997D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.209114 -0.346972 -1.473607 2 8 0 0.213369 0.344754 3.895557 3 1 0 0.983540 0.133726 4.434008 4 1 0 -0.310080 0.951539 4.429820 5 1 0 -0.710901 -1.139716 -1.256179 6 1 0 0.031145 0.036408 -0.622725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.430000 0.000000 3 H 6.045941 0.963132 0.000000 4 H 6.045393 0.963133 1.530453 0.000000 5 H 0.963072 5.440434 6.072151 6.071622 0.000000 6 H 0.963693 4.532456 5.146559 5.146077 1.528124 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.4616231 1.8804639 1.8794933 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.0013265042 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= 78 RedAO= T EigKep= 3.00D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000127 -0.000224 -0.000210 Rot= 1.000000 0.000027 -0.000015 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920273330 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0032 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 0.000029542 0.000048433 0.000375875 2 8 -0.000029594 -0.000048490 -0.000376338 3 1 -0.000000003 0.000000267 0.000000013 4 1 -0.000000025 -0.000000192 0.000000089 5 1 0.000000178 -0.000000092 0.000000008 6 1 -0.000000099 0.000000074 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376338 RMS 0.000126789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263198 RMS 0.000081688 Search for a local minimum. Step number 8 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.33D-10 DEPred=-5.20D-10 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.91D-03 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07349 R2 -0.01467 0.55511 R3 0.11395 -0.00366 0.28322 R4 0.00037 -0.00212 0.00278 0.53178 R5 -0.00016 -0.00444 0.00306 -0.01608 0.52744 R6 -0.04629 0.00134 -0.11116 -0.00236 -0.00255 A1 0.01303 0.02321 0.02428 0.00345 0.00454 A2 -0.00127 -0.00004 -0.00640 0.02049 0.02010 A3 0.00000 -0.00039 0.00298 -0.01050 -0.01034 A4 -0.00110 -0.00016 -0.00005 -0.00898 -0.00852 A5 -0.02749 0.00083 -0.06629 -0.00127 -0.00138 A6 0.00027 -0.00013 0.00048 0.00038 0.00052 D1 -0.00334 0.00092 -0.00775 -0.00049 -0.00056 D2 0.00314 -0.00093 0.00741 0.00022 0.00030 D3 -0.00389 0.00132 -0.01027 0.00354 0.00328 R6 A1 A2 A3 A4 R6 0.05011 A1 -0.00819 0.15940 A2 0.00284 0.00034 0.07635 A3 -0.00026 -0.00081 -0.03622 0.02033 A4 0.00090 -0.00067 -0.03438 0.01823 0.01787 A5 0.02991 -0.00573 0.00400 -0.00113 -0.00043 A6 -0.00023 -0.00009 0.00062 -0.00064 -0.00001 D1 0.00304 0.00019 -0.01018 0.00446 0.00453 D2 -0.00286 -0.00032 0.00965 -0.00408 -0.00441 D3 0.00373 0.00060 0.00267 -0.00280 -0.00198 A5 A6 D1 D2 D3 A5 0.01836 A6 -0.00010 0.00098 D1 0.00123 -0.00013 0.00271 D2 -0.00116 0.00005 -0.00253 0.00255 D3 0.00211 0.00002 0.00120 -0.00121 0.00264 ITU= 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00007 0.00012 0.00034 0.00042 0.00131 Eigenvalues --- 0.11004 0.15428 0.32928 0.51605 0.54572 Eigenvalues --- 0.557121000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.44D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.72704 0.63344 -0.16727 0.13946 -0.10971 A5 R6 A6 A2 A1 1 0.07878 -0.04846 -0.04632 0.00216 0.00074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.01051163D-10. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.49473 0.50527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039800 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.26121 -0.00026 0.00000 0.00000 -0.00000 10.26121 R2 1.81994 -0.00000 -0.00000 -0.00000 -0.00000 1.81994 R3 1.82112 -0.00011 -0.00001 0.00001 0.00000 1.82112 R4 1.82006 -0.00000 0.00000 -0.00000 -0.00000 1.82006 R5 1.82006 -0.00000 0.00000 -0.00000 -0.00000 1.82006 R6 8.56510 -0.00012 -0.00039 -0.00006 -0.00045 8.56466 A1 1.83178 -0.00000 0.00000 -0.00000 0.00000 1.83178 A2 1.83643 -0.00000 0.00000 -0.00000 0.00000 1.83643 A3 2.18286 0.00000 -0.00007 -0.00001 -0.00008 2.18278 A4 2.18217 -0.00000 -0.00008 0.00004 -0.00004 2.18213 A5 2.73195 -0.00007 0.00066 0.00007 0.00073 2.73269 A6 3.14188 0.00000 0.00002 -0.00004 -0.00002 3.14186 D1 1.76502 -0.00000 0.00030 0.00006 0.00036 1.76538 D2 -1.76499 0.00000 -0.00031 0.00015 -0.00016 -1.76515 D3 2.73345 -0.00000 -0.00037 0.00008 -0.00029 2.73316 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001050 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-3.985034D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.43 -DE/DX = -0.0003 ! ! R2 R(1,5) 0.9631 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.5325 -DE/DX = -0.0001 ! ! A1 A(5,1,6) 104.953 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2196 -DE/DX = 0.0 ! ! A3 A(3,2,6) 125.0686 -DE/DX = 0.0 ! ! A4 A(4,2,6) 125.0288 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 156.5295 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0164 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 101.1284 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -101.1265 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 156.6152 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01391009 RMS(Int)= 0.00812763 Iteration 2 RMS(Cart)= 0.00007034 RMS(Int)= 0.00812755 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00812755 Iteration 1 RMS(Cart)= 0.00427414 RMS(Int)= 0.00250852 Iteration 2 RMS(Cart)= 0.00131760 RMS(Int)= 0.00276339 Iteration 3 RMS(Cart)= 0.00040672 RMS(Int)= 0.00293151 Iteration 4 RMS(Cart)= 0.00012560 RMS(Int)= 0.00299019 Iteration 5 RMS(Cart)= 0.00003879 RMS(Int)= 0.00300890 Iteration 6 RMS(Cart)= 0.00001198 RMS(Int)= 0.00301473 Iteration 7 RMS(Cart)= 0.00000370 RMS(Int)= 0.00301654 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00301710 Iteration 9 RMS(Cart)= 0.00000035 RMS(Int)= 0.00301727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.209835 -0.348260 -1.489004 2 8 0 0.215286 0.347959 3.909713 3 1 0 0.986039 0.137584 4.447584 4 1 0 -0.307720 0.955445 4.443614 5 1 0 -0.713179 -1.143374 -1.284177 6 1 0 0.027368 0.030385 -0.620854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.460000 0.000000 3 H 6.075298 0.963132 0.000000 4 H 6.074964 0.963132 1.530596 0.000000 5 H 0.963075 5.482939 6.114024 6.113676 0.000000 6 H 0.976382 4.545570 5.159419 5.159153 1.538219 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.8478483 1.8600530 1.8590746 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.8904125265 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000714 0.001076 -0.000822 Rot= 1.000000 0.000039 -0.000015 0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920102717 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 0.003205101 0.005112095 0.010709993 2 8 -0.000034558 -0.000056593 -0.000395474 3 1 -0.000013559 0.000014809 0.000011441 4 1 0.000018844 -0.000006138 0.000011508 5 1 -0.000018963 -0.000028491 0.000394227 6 1 -0.003156866 -0.005035682 -0.010731696 ------------------------------------------------------------------- Cartesian Forces: Max 0.010731696 RMS 0.004095538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008955552 RMS 0.002729476 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 0.07349 R2 -0.01467 0.55511 R3 0.11395 -0.00366 0.28322 R4 0.00037 -0.00212 0.00278 0.53178 R5 -0.00016 -0.00444 0.00306 -0.01608 0.52744 R6 -0.04629 0.00134 -0.11116 -0.00236 -0.00255 A1 0.01303 0.02321 0.02428 0.00345 0.00454 A2 -0.00127 -0.00004 -0.00640 0.02049 0.02010 A3 0.00000 -0.00039 0.00298 -0.01050 -0.01034 A4 -0.00110 -0.00016 -0.00005 -0.00898 -0.00852 A5 -0.02749 0.00083 -0.06629 -0.00127 -0.00138 A6 0.00027 -0.00013 0.00048 0.00038 0.00052 D1 -0.00334 0.00092 -0.00775 -0.00049 -0.00056 D2 0.00314 -0.00093 0.00741 0.00022 0.00030 D3 -0.00389 0.00132 -0.01027 0.00354 0.00328 R6 A1 A2 A3 A4 R6 0.05011 A1 -0.00819 0.15940 A2 0.00284 0.00034 0.07635 A3 -0.00026 -0.00081 -0.03622 0.02033 A4 0.00090 -0.00067 -0.03438 0.01823 0.01787 A5 0.02991 -0.00573 0.00400 -0.00113 -0.00043 A6 -0.00023 -0.00009 0.00062 -0.00064 -0.00001 D1 0.00304 0.00019 -0.01018 0.00446 0.00453 D2 -0.00286 -0.00032 0.00965 -0.00408 -0.00441 D3 0.00373 0.00060 0.00267 -0.00280 -0.00198 A5 A6 D1 D2 D3 A5 0.01836 A6 -0.00010 0.00098 D1 0.00123 -0.00013 0.00271 D2 -0.00116 0.00005 -0.00253 0.00255 D3 0.00211 0.00002 0.00120 -0.00121 0.00264 ITU= 0 Eigenvalues --- 0.00007 0.00012 0.00034 0.00042 0.00131 Eigenvalues --- 0.11004 0.15427 0.32840 0.51605 0.54572 Eigenvalues --- 0.557121000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.85275040D-04 EMin= 7.44745424D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04962276 RMS(Int)= 0.00219226 Iteration 2 RMS(Cart)= 0.00183091 RMS(Int)= 0.00080498 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00080498 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080498 Iteration 1 RMS(Cart)= 0.00043407 RMS(Int)= 0.00023903 Iteration 2 RMS(Cart)= 0.00012974 RMS(Int)= 0.00026288 Iteration 3 RMS(Cart)= 0.00003878 RMS(Int)= 0.00027809 Iteration 4 RMS(Cart)= 0.00001159 RMS(Int)= 0.00028322 Iteration 5 RMS(Cart)= 0.00000347 RMS(Int)= 0.00028480 Iteration 6 RMS(Cart)= 0.00000104 RMS(Int)= 0.00028527 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00028541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.31790 -0.00385 0.00000 0.00000 0.00000 10.31790 R2 1.81995 0.00012 0.00000 0.00006 0.00006 1.82001 R3 1.84510 -0.00896 0.00000 -0.02326 -0.02103 1.82407 R4 1.82006 -0.00001 0.00000 0.00029 0.00029 1.82035 R5 1.82006 -0.00001 0.00000 0.00031 0.00031 1.82036 R6 8.58988 0.00347 0.00000 0.07643 0.07883 8.66871 A1 1.83179 -0.00069 0.00000 -0.00014 -0.00014 1.83165 A2 1.83667 0.00006 0.00000 -0.00145 -0.00140 1.83528 A3 2.18272 -0.00001 0.00000 0.00392 0.00386 2.18658 A4 2.18233 0.00008 0.00000 -0.00772 -0.00768 2.17466 A5 2.74752 0.00199 0.00000 -0.09190 -0.09024 2.65728 A6 3.14185 -0.00000 0.00000 0.01604 0.01600 3.15786 D1 1.76615 0.00026 0.00000 -0.02005 -0.01977 1.74638 D2 -1.76592 -0.00026 0.00000 -0.01538 -0.01566 -1.78158 D3 2.73405 0.00030 0.00000 -0.01107 -0.01074 2.72331 Item Value Threshold Converged? Maximum Force 0.007321 0.000450 NO RMS Force 0.002539 0.000300 NO Maximum Displacement 0.131294 0.001800 NO RMS Displacement 0.048813 0.001200 NO Predicted change in Energy=-1.439428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.226036 -0.360024 -1.492815 2 8 0 0.212700 0.340383 3.904271 3 1 0 0.979404 0.128390 4.447542 4 1 0 -0.310500 0.951172 4.434494 5 1 0 -0.708053 -1.146079 -1.214699 6 1 0 0.050443 0.065895 -0.671918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.460000 0.000000 3 H 6.081076 0.963286 0.000000 4 H 6.071191 0.963295 1.530031 0.000000 5 H 0.963106 5.409364 6.044234 6.039031 0.000000 6 H 0.965256 4.587284 5.203436 5.195136 1.529317 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.2585129 1.8615275 1.8607680 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.9432298530 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= 78 RedAO= T EigKep= 3.00D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.017585 -0.013977 -0.006108 Rot= 0.999999 0.000236 -0.001036 -0.000843 Ang= 0.16 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920247947 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0032 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 0.000533865 0.000798797 0.001636766 2 8 0.000041699 0.000070173 -0.000107192 3 1 -0.000070403 -0.000030226 -0.000124719 4 1 0.000005113 -0.000082954 -0.000130758 5 1 0.000005443 0.000018463 0.000060159 6 1 -0.000515718 -0.000774253 -0.001334256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636766 RMS 0.000592328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001317433 RMS 0.000405213 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= -1.45D-04 DEPred=-1.44D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.1951D+00 3.7808D-01 Trust test= 1.01D+00 RLast= 1.26D-01 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06776 R2 -0.01466 0.55512 R3 0.09859 -0.00359 0.24241 R4 -0.00115 -0.00206 -0.00088 0.53183 R5 -0.00177 -0.00438 -0.00085 -0.01603 0.52750 R6 -0.04000 0.00131 -0.09445 -0.00086 -0.00095 A1 0.01162 0.02322 0.02059 0.00318 0.00425 A2 0.00025 -0.00009 -0.00269 0.02046 0.02008 A3 -0.00056 -0.00036 0.00162 -0.01048 -0.01032 A4 -0.00147 -0.00014 -0.00090 -0.00892 -0.00846 A5 -0.02234 0.00076 -0.05296 -0.00044 -0.00050 A6 -0.00005 -0.00012 -0.00030 0.00039 0.00053 D1 -0.00299 0.00092 -0.00679 -0.00038 -0.00044 D2 0.00295 -0.00094 0.00686 0.00011 0.00018 D3 -0.00312 0.00131 -0.00830 0.00365 0.00340 R6 A1 A2 A3 A4 R6 0.04327 A1 -0.00668 0.15907 A2 0.00131 0.00062 0.07635 A3 0.00029 -0.00091 -0.03623 0.02033 A4 0.00125 -0.00073 -0.03443 0.01825 0.01790 A5 0.02445 -0.00458 0.00314 -0.00082 -0.00028 A6 0.00009 -0.00015 0.00062 -0.00064 -0.00000 D1 0.00265 0.00029 -0.01029 0.00450 0.00456 D2 -0.00264 -0.00038 0.00976 -0.00412 -0.00445 D3 0.00292 0.00077 0.00255 -0.00275 -0.00196 A5 A6 D1 D2 D3 A5 0.01436 A6 0.00008 0.00098 D1 0.00089 -0.00011 0.00269 D2 -0.00091 0.00002 -0.00252 0.00255 D3 0.00152 0.00005 0.00115 -0.00117 0.00256 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00013 0.00036 0.00042 0.00131 Eigenvalues --- 0.11033 0.15401 0.28365 0.51601 0.54572 Eigenvalues --- 0.557111000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.61684108D-06 EMin= 7.46052734D-05 Quartic linear search produced a step of 0.14072. Iteration 1 RMS(Cart)= 0.04519717 RMS(Int)= 0.00178807 Iteration 2 RMS(Cart)= 0.00172073 RMS(Int)= 0.00042876 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00042875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042875 Iteration 1 RMS(Cart)= 0.00022241 RMS(Int)= 0.00012759 Iteration 2 RMS(Cart)= 0.00006794 RMS(Int)= 0.00014048 Iteration 3 RMS(Cart)= 0.00002075 RMS(Int)= 0.00014888 Iteration 4 RMS(Cart)= 0.00000634 RMS(Int)= 0.00015178 Iteration 5 RMS(Cart)= 0.00000194 RMS(Int)= 0.00015269 Iteration 6 RMS(Cart)= 0.00000059 RMS(Int)= 0.00015298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.31790 -0.00070 0.00000 0.00000 -0.00000 10.31790 R2 1.82001 -0.00000 0.00001 -0.00009 -0.00008 1.81993 R3 1.82407 -0.00132 -0.00296 -0.00316 -0.00490 1.81917 R4 1.82035 -0.00012 0.00004 -0.00035 -0.00031 1.82003 R5 1.82036 -0.00013 0.00004 -0.00035 -0.00031 1.82006 R6 8.66871 0.00033 0.01109 -0.04399 -0.03161 8.63710 A1 1.83165 -0.00011 -0.00002 0.00014 0.00012 1.83177 A2 1.83528 0.00012 -0.00020 0.00095 0.00083 1.83611 A3 2.18658 -0.00005 0.00054 0.02047 0.02099 2.20757 A4 2.17466 -0.00004 -0.00108 -0.01552 -0.01654 2.15811 A5 2.65728 0.00027 -0.01270 0.06521 0.05328 2.71056 A6 3.15786 -0.00002 0.00225 -0.01518 -0.01292 3.14493 D1 1.74638 0.00002 -0.00278 -0.09464 -0.09718 1.64920 D2 -1.78158 -0.00002 -0.00220 -0.09222 -0.09466 -1.87624 D3 2.72331 0.00006 -0.00151 0.01954 0.01832 2.74163 Item Value Threshold Converged? Maximum Force 0.001044 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.085616 0.001800 NO RMS Displacement 0.045234 0.001200 NO Predicted change in Energy=-6.856268D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.228959 -0.344403 -1.489530 2 8 0 0.216396 0.344901 3.908444 3 1 0 0.965995 0.103947 4.463101 4 1 0 -0.287924 0.980363 4.427552 5 1 0 -0.672686 -1.166148 -1.254295 6 1 0 0.005137 0.061078 -0.648396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.460000 0.000000 3 H 6.087918 0.963121 0.000000 4 H 6.063855 0.963133 1.530255 0.000000 5 H 0.963065 5.452303 6.081697 6.085962 0.000000 6 H 0.962664 4.570555 5.201200 5.166838 1.527299 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.6465621 1.8609776 1.8590356 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.9537929876 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= 78 RedAO= T EigKep= 2.99D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002337 0.017546 0.004953 Rot= 0.999999 -0.000848 -0.000566 -0.001001 Ang= -0.16 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920250128 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0032 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 -0.000219950 -0.000393821 -0.000485269 2 8 -0.000028603 -0.000030137 -0.000345249 3 1 0.000024609 -0.000018535 -0.000010118 4 1 -0.000026576 0.000004208 -0.000009411 5 1 -0.000010842 -0.000005921 -0.000027403 6 1 0.000261361 0.000444206 0.000877450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877450 RMS 0.000297974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000635927 RMS 0.000205922 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.18D-06 DEPred=-6.86D-06 R= 3.18D-01 Trust test= 3.18D-01 RLast= 1.53D-01 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07686 R2 -0.01450 0.55511 R3 0.12662 -0.00319 0.32640 R4 -0.00109 -0.00204 -0.00005 0.53151 R5 -0.00210 -0.00436 -0.00097 -0.01642 0.52703 R6 -0.04962 0.00115 -0.12379 -0.00101 -0.00073 A1 0.01375 0.02325 0.02707 0.00320 0.00418 A2 0.00207 -0.00012 0.00143 0.02102 0.02071 A3 -0.00174 -0.00035 -0.00120 -0.01078 -0.01065 A4 -0.00284 -0.00014 -0.00430 -0.00923 -0.00879 A5 -0.03112 0.00067 -0.07848 -0.00092 -0.00076 A6 0.00048 -0.00012 0.00117 0.00042 0.00055 D1 -0.00467 0.00091 -0.01136 -0.00059 -0.00064 D2 0.00429 -0.00093 0.01063 0.00023 0.00028 D3 -0.00439 0.00129 -0.01204 0.00361 0.00340 R6 A1 A2 A3 A4 R6 0.05341 A1 -0.00892 0.15957 A2 -0.00041 0.00101 0.07565 A3 0.00143 -0.00116 -0.03589 0.02018 A4 0.00259 -0.00103 -0.03412 0.01811 0.01778 A5 0.03354 -0.00658 0.00234 -0.00020 0.00051 A6 -0.00044 -0.00004 0.00063 -0.00066 -0.00003 D1 0.00434 -0.00009 -0.01022 0.00450 0.00459 D2 -0.00401 -0.00007 0.00979 -0.00416 -0.00452 D3 0.00424 0.00048 0.00239 -0.00264 -0.00182 A5 A6 D1 D2 D3 A5 0.02185 A6 -0.00033 0.00100 D1 0.00212 -0.00017 0.00284 D2 -0.00198 0.00008 -0.00267 0.00269 D3 0.00265 -0.00001 0.00135 -0.00134 0.00272 ITU= 0 1 0 Eigenvalues --- 0.00006 0.00014 0.00040 0.00054 0.00132 Eigenvalues --- 0.10911 0.15450 0.37689 0.51541 0.54572 Eigenvalues --- 0.557091000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.04D-05 Eigenvector: D1 D2 D3 A3 A5 1 0.76032 0.56312 -0.18797 -0.17840 0.12589 A4 R6 A6 R3 A1 1 0.11883 -0.08171 -0.03177 0.00138 0.00110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.37734974D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.37466 0.62534 Iteration 1 RMS(Cart)= 0.03949734 RMS(Int)= 0.00134842 Iteration 2 RMS(Cart)= 0.00125064 RMS(Int)= 0.00010665 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00010665 Iteration 1 RMS(Cart)= 0.00005584 RMS(Int)= 0.00003277 Iteration 2 RMS(Cart)= 0.00001724 RMS(Int)= 0.00003610 Iteration 3 RMS(Cart)= 0.00000532 RMS(Int)= 0.00003830 Iteration 4 RMS(Cart)= 0.00000164 RMS(Int)= 0.00003906 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00003931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.31790 0.00004 0.00000 0.00000 0.00000 10.31791 R2 1.81993 0.00000 0.00005 -0.00003 0.00002 1.81995 R3 1.81917 0.00064 0.00306 -0.00075 0.00200 1.82117 R4 1.82003 0.00002 0.00020 -0.00010 0.00009 1.82013 R5 1.82006 0.00001 0.00019 -0.00012 0.00007 1.82013 R6 8.63710 -0.00040 0.01977 -0.03959 -0.02015 8.61694 A1 1.83177 0.00005 -0.00008 0.00024 0.00016 1.83193 A2 1.83611 0.00002 -0.00052 0.00067 0.00016 1.83627 A3 2.20757 -0.00002 -0.01313 -0.01269 -0.02580 2.18177 A4 2.15811 -0.00002 0.01034 0.01261 0.02297 2.18108 A5 2.71056 -0.00024 -0.03332 0.06312 0.02961 2.74016 A6 3.14493 0.00001 0.00808 -0.01034 -0.00226 3.14267 D1 1.64920 -0.00002 0.06077 0.04787 0.10864 1.75784 D2 -1.87624 0.00004 0.05920 0.03557 0.09477 -1.78147 D3 2.74163 -0.00003 -0.01145 -0.00239 -0.01385 2.72778 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.067950 0.001800 NO RMS Displacement 0.039470 0.001200 NO Predicted change in Energy=-2.053075D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.210783 -0.347353 -1.487547 2 8 0 0.213187 0.346555 3.911559 3 1 0 0.983786 0.133780 4.448775 4 1 0 -0.304890 0.959297 4.444328 5 1 0 -0.708644 -1.144334 -1.276667 6 1 0 0.025302 0.031793 -0.633573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.460000 0.000000 3 H 6.074405 0.963171 0.000000 4 H 6.074810 0.963170 1.530419 0.000000 5 H 0.963075 5.476332 6.105619 6.108851 0.000000 6 H 0.963722 4.559890 5.172944 5.172462 1.528242 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.6173090 1.8599779 1.8590041 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.9470929286 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= 78 RedAO= T EigKep= 3.00D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.018266 -0.003262 0.003415 Rot= 0.999997 0.000473 0.001681 0.001943 Ang= 0.30 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920251964 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0032 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 0.000037991 0.000056829 0.000398128 2 8 -0.000014336 -0.000028512 -0.000314948 3 1 -0.000024481 0.000002139 -0.000025711 4 1 0.000010147 -0.000021715 -0.000026686 5 1 0.000002613 0.000006843 0.000004048 6 1 -0.000011933 -0.000015582 -0.000034831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398128 RMS 0.000121931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269736 RMS 0.000085188 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.84D-06 DEPred=-2.05D-06 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.1951D+00 4.5951D-01 Trust test= 8.94D-01 RLast= 1.53D-01 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07854 R2 -0.01422 0.55516 R3 0.13026 -0.00250 0.33454 R4 0.00182 -0.00205 0.00695 0.53065 R5 0.00100 -0.00440 0.00647 -0.01750 0.52573 R6 -0.05083 0.00087 -0.12634 -0.00401 -0.00394 A1 0.01471 0.02329 0.02928 0.00351 0.00449 A2 -0.00034 0.00013 -0.00433 0.02271 0.02253 A3 -0.00057 -0.00050 0.00157 -0.01167 -0.01161 A4 -0.00156 -0.00024 -0.00125 -0.01007 -0.00971 A5 -0.03191 0.00054 -0.08036 -0.00233 -0.00226 A6 0.00067 -0.00011 0.00166 0.00035 0.00046 D1 -0.00419 0.00085 -0.01022 -0.00110 -0.00120 D2 0.00398 -0.00085 0.00989 0.00078 0.00086 D3 -0.00474 0.00129 -0.01289 0.00356 0.00336 R6 A1 A2 A3 A4 R6 0.05413 A1 -0.00981 0.15980 A2 0.00218 0.00090 0.07409 A3 0.00017 -0.00112 -0.03513 0.01981 A4 0.00122 -0.00096 -0.03324 0.01768 0.01730 A5 0.03413 -0.00703 0.00355 -0.00078 -0.00011 A6 -0.00065 -0.00002 0.00079 -0.00074 -0.00011 D1 0.00381 -0.00011 -0.00969 0.00424 0.00431 D2 -0.00363 -0.00002 0.00937 -0.00396 -0.00428 D3 0.00458 0.00041 0.00241 -0.00264 -0.00182 A5 A6 D1 D2 D3 A5 0.02232 A6 -0.00044 0.00100 D1 0.00190 -0.00021 0.00269 D2 -0.00183 0.00013 -0.00255 0.00260 D3 0.00284 -0.00002 0.00136 -0.00136 0.00275 ITU= 1 0 1 0 Eigenvalues --- 0.00007 0.00014 0.00040 0.00055 0.00132 Eigenvalues --- 0.10592 0.15432 0.38231 0.51476 0.54575 Eigenvalues --- 0.557121000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.78D-05 Eigenvector: D1 D2 D3 A3 A4 1 0.77271 0.55583 -0.20499 -0.16926 0.10177 A5 R6 A6 R3 A1 1 0.09485 -0.05789 -0.02431 0.00145 0.00086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.30984826D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91206 -0.09124 0.17918 Iteration 1 RMS(Cart)= 0.00754751 RMS(Int)= 0.00011897 Iteration 2 RMS(Cart)= 0.00004325 RMS(Int)= 0.00010776 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010776 Iteration 1 RMS(Cart)= 0.00005704 RMS(Int)= 0.00003316 Iteration 2 RMS(Cart)= 0.00001753 RMS(Int)= 0.00003652 Iteration 3 RMS(Cart)= 0.00000539 RMS(Int)= 0.00003872 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00003949 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00003973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.31791 -0.00027 -0.00000 0.00000 -0.00000 10.31791 R2 1.81995 -0.00001 0.00001 -0.00002 -0.00000 1.81994 R3 1.82117 -0.00014 0.00070 -0.00063 -0.00024 1.82093 R4 1.82013 -0.00003 0.00005 -0.00012 -0.00007 1.82006 R5 1.82013 -0.00003 0.00005 -0.00012 -0.00007 1.82006 R6 8.61694 -0.00010 0.00744 0.00063 0.00773 8.62467 A1 1.83193 -0.00001 -0.00004 -0.00006 -0.00010 1.83183 A2 1.83627 0.00001 -0.00016 0.00036 0.00019 1.83645 A3 2.18177 -0.00000 -0.00149 0.00318 0.00168 2.18345 A4 2.18108 -0.00001 0.00094 0.00070 0.00163 2.18271 A5 2.74016 -0.00007 -0.01215 -0.00005 -0.01240 2.72776 A6 3.14267 -0.00000 0.00251 -0.00414 -0.00162 3.14105 D1 1.75784 -0.00000 0.00786 -0.00530 0.00254 1.76037 D2 -1.78147 0.00001 0.00863 0.00702 0.01566 -1.76580 D3 2.72778 -0.00000 -0.00206 0.01062 0.00854 2.73632 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.018048 0.001800 NO RMS Displacement 0.007591 0.001200 NO Predicted change in Energy=-5.014367D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.210983 -0.350779 -1.488700 2 8 0 0.214719 0.347915 3.909652 3 1 0 0.983660 0.134131 4.448776 4 1 0 -0.307991 0.955079 4.444212 5 1 0 -0.712057 -1.142823 -1.267116 6 1 0 0.030610 0.036216 -0.639949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.460000 0.000000 3 H 6.075848 0.963135 0.000000 4 H 6.075699 0.963135 1.530471 0.000000 5 H 0.963073 5.466274 6.097335 6.097847 0.000000 6 H 0.963593 4.563981 5.178128 5.177611 1.528080 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.3228446 1.8601338 1.8591920 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.9484363471 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= 78 RedAO= T EigKep= 3.00D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000459 -0.002973 -0.002025 Rot= 1.000000 0.000322 -0.000085 0.000149 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920252030 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0032 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 0.000005256 0.000010665 0.000293884 2 8 -0.000029210 -0.000047767 -0.000367509 3 1 -0.000004232 0.000003278 0.000000462 4 1 0.000004352 -0.000002999 0.000000541 5 1 0.000000244 -0.000000047 -0.000002222 6 1 0.000023591 0.000036870 0.000074844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367509 RMS 0.000113599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231946 RMS 0.000074099 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.61D-08 DEPred=-5.01D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.34D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08640 R2 -0.01339 0.55537 R3 0.15077 -0.00018 0.38725 R4 0.00652 -0.00123 0.02038 0.53331 R5 0.00571 -0.00364 0.01992 -0.01506 0.52796 R6 -0.05860 0.00007 -0.14660 -0.00858 -0.00852 A1 0.01712 0.02360 0.03592 0.00482 0.00576 A2 -0.00468 -0.00030 -0.01581 0.02082 0.02074 A3 0.00122 -0.00035 0.00630 -0.01104 -0.01101 A4 0.00041 -0.00001 0.00404 -0.00916 -0.00885 A5 -0.03651 0.00001 -0.09200 -0.00551 -0.00545 A6 0.00117 -0.00002 0.00298 0.00077 0.00086 D1 -0.00441 0.00081 -0.01074 -0.00144 -0.00156 D2 0.00399 -0.00081 0.00970 0.00118 0.00128 D3 -0.00583 0.00116 -0.01564 0.00282 0.00261 R6 A1 A2 A3 A4 R6 0.06182 A1 -0.01218 0.16048 A2 0.00643 -0.00032 0.07563 A3 -0.00159 -0.00065 -0.03572 0.02004 A4 -0.00070 -0.00041 -0.03393 0.01793 0.01762 A5 0.03868 -0.00858 0.00619 -0.00188 -0.00134 A6 -0.00113 0.00016 0.00055 -0.00066 0.00001 D1 0.00403 -0.00022 -0.00939 0.00411 0.00417 D2 -0.00364 0.00009 0.00919 -0.00388 -0.00417 D3 0.00565 0.00004 0.00297 -0.00287 -0.00209 A5 A6 D1 D2 D3 A5 0.02484 A6 -0.00073 0.00104 D1 0.00199 -0.00024 0.00266 D2 -0.00173 0.00014 -0.00250 0.00252 D3 0.00343 -0.00008 0.00140 -0.00134 0.00289 ITU= 0 1 0 1 0 Eigenvalues --- 0.00006 0.00011 0.00039 0.00045 0.00139 Eigenvalues --- 0.10726 0.15426 0.43453 0.52884 0.54595 Eigenvalues --- 0.557191000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.20D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.71521 0.66879 -0.13718 0.11900 -0.08240 A5 A6 R6 R3 A2 1 -0.02501 -0.02410 0.01479 0.00060 0.00051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-9.72922830D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.27259 -0.25629 -0.01281 -0.00349 Iteration 1 RMS(Cart)= 0.00206491 RMS(Int)= 0.00000836 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000742 Iteration 1 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.31791 -0.00023 0.00000 0.00000 -0.00000 10.31790 R2 1.81994 -0.00000 -0.00000 0.00000 0.00000 1.81994 R3 1.82093 -0.00004 -0.00005 0.00015 0.00012 1.82105 R4 1.82006 -0.00000 -0.00002 0.00000 -0.00002 1.82005 R5 1.82006 -0.00000 -0.00002 0.00000 -0.00002 1.82005 R6 8.62467 -0.00014 0.00167 -0.00020 0.00149 8.62616 A1 1.83183 0.00000 -0.00002 0.00000 -0.00002 1.83181 A2 1.83645 -0.00001 0.00006 -0.00007 -0.00002 1.83644 A3 2.18345 0.00000 0.00011 0.00030 0.00040 2.18386 A4 2.18271 0.00000 0.00076 -0.00016 0.00060 2.18330 A5 2.72776 -0.00009 -0.00271 0.00010 -0.00260 2.72516 A6 3.14105 0.00000 -0.00052 0.00099 0.00047 3.14151 D1 1.76037 -0.00000 0.00212 -0.00005 0.00207 1.76244 D2 -1.76580 0.00001 0.00548 0.00013 0.00561 -1.76019 D3 2.73632 -0.00001 0.00217 0.00025 0.00242 2.73873 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003766 0.001800 NO RMS Displacement 0.002063 0.001200 NO Predicted change in Energy=-7.691519D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.211012 -0.351553 -1.488982 2 8 0 0.215240 0.348300 3.909176 3 1 0 0.983882 0.134821 4.448832 4 1 0 -0.309152 0.953548 4.444247 5 1 0 -0.713523 -1.142046 -1.265124 6 1 0 0.032523 0.036669 -0.641274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.460000 0.000000 3 H 6.076345 0.963126 0.000000 4 H 6.075864 0.963127 1.530449 0.000000 5 H 0.963073 5.464166 6.095971 6.095240 0.000000 6 H 0.963657 4.564767 5.179179 5.178796 1.528117 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.2797792 1.8601620 1.8592243 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.9482930781 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= 78 RedAO= T EigKep= 3.00D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000179 -0.000642 -0.000502 Rot= 1.000000 0.000077 -0.000029 0.000030 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920252040 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0032 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 0.000022880 0.000038990 0.000349007 2 8 -0.000031123 -0.000050511 -0.000374134 3 1 0.000003429 0.000000189 0.000003787 4 1 -0.000001401 0.000002843 0.000004000 5 1 -0.000000201 -0.000001212 -0.000000965 6 1 0.000006416 0.000009702 0.000018304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374134 RMS 0.000121991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250598 RMS 0.000077880 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.96D-09 DEPred=-7.69D-09 R= 1.29D+00 Trust test= 1.29D+00 RLast= 7.16D-03 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07482 R2 -0.01466 0.55576 R3 0.11876 -0.00312 0.29936 R4 -0.00027 0.00058 0.00442 0.54146 R5 -0.00100 -0.00184 0.00416 -0.00706 0.53580 R6 -0.04714 0.00138 -0.11488 -0.00160 -0.00162 A1 0.01326 0.02375 0.02589 0.00526 0.00619 A2 -0.00082 -0.00062 -0.00600 0.01987 0.01984 A3 -0.00024 -0.00027 0.00254 -0.01091 -0.01089 A4 -0.00122 0.00025 0.00004 -0.00820 -0.00793 A5 -0.02820 0.00077 -0.06919 -0.00126 -0.00125 A6 0.00030 0.00008 0.00079 0.00110 0.00117 D1 -0.00372 0.00091 -0.00881 -0.00108 -0.00121 D2 0.00354 -0.00099 0.00829 0.00039 0.00051 D3 -0.00418 0.00120 -0.01124 0.00307 0.00286 R6 A1 A2 A3 A4 R6 0.05049 A1 -0.00831 0.15979 A2 0.00253 0.00026 0.07542 A3 -0.00011 -0.00092 -0.03558 0.01997 A4 0.00095 -0.00053 -0.03402 0.01793 0.01776 A5 0.03044 -0.00595 0.00360 -0.00088 -0.00028 A6 -0.00026 0.00006 0.00059 -0.00069 0.00004 D1 0.00335 -0.00000 -0.00960 0.00418 0.00426 D2 -0.00321 -0.00018 0.00948 -0.00398 -0.00432 D3 0.00400 0.00043 0.00264 -0.00274 -0.00198 A5 A6 D1 D2 D3 A5 0.01890 A6 -0.00015 0.00104 D1 0.00151 -0.00019 0.00260 D2 -0.00139 0.00007 -0.00246 0.00252 D3 0.00229 -0.00001 0.00130 -0.00124 0.00270 ITU= 0 0 1 0 1 0 Eigenvalues --- 0.00007 0.00011 0.00037 0.00041 0.00145 Eigenvalues --- 0.10867 0.15444 0.34463 0.53398 0.54616 Eigenvalues --- 0.557441000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.70D-05 Eigenvector: D1 D2 A3 D3 A4 1 0.74937 0.61359 -0.15723 -0.15598 0.11086 A6 A5 R6 R4 R5 1 -0.01813 -0.01474 0.00872 0.00048 0.00043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-9.63477176D-10. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.77336 0.30917 -0.08641 0.00388 0.00000 Iteration 1 RMS(Cart)= 0.00051145 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000203 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.31790 -0.00025 0.00000 0.00000 0.00000 10.31790 R2 1.81994 0.00000 -0.00000 0.00000 0.00000 1.81995 R3 1.82105 -0.00009 -0.00006 0.00009 0.00004 1.82108 R4 1.82005 0.00000 -0.00000 0.00001 0.00001 1.82005 R5 1.82005 0.00000 -0.00000 0.00001 0.00001 1.82005 R6 8.62616 -0.00012 0.00038 0.00017 0.00055 8.62671 A1 1.83181 0.00000 -0.00000 0.00000 -0.00000 1.83181 A2 1.83644 -0.00000 0.00002 -0.00004 -0.00002 1.83641 A3 2.18386 0.00000 0.00015 -0.00008 0.00006 2.18392 A4 2.18330 0.00000 -0.00009 -0.00003 -0.00012 2.18318 A5 2.72516 -0.00007 -0.00055 -0.00041 -0.00095 2.72421 A6 3.14151 0.00000 -0.00023 0.00064 0.00041 3.14193 D1 1.76244 -0.00000 -0.00068 0.00020 -0.00048 1.76196 D2 -1.76019 0.00000 -0.00035 -0.00016 -0.00050 -1.76070 D3 2.73873 -0.00000 0.00021 -0.00038 -0.00017 2.73857 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001330 0.001800 YES RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-7.396835D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.46 -DE/DX = -0.0003 ! ! R2 R(1,5) 0.9631 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.5648 -DE/DX = -0.0001 ! ! A1 A(5,1,6) 104.955 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2201 -DE/DX = 0.0 ! ! A3 A(3,2,6) 125.1257 -DE/DX = 0.0 ! ! A4 A(4,2,6) 125.0941 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 156.1403 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 179.9954 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 100.9804 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -100.8516 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 156.9178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01398917 RMS(Int)= 0.00811448 Iteration 2 RMS(Cart)= 0.00007116 RMS(Int)= 0.00811441 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00811441 Iteration 1 RMS(Cart)= 0.00428445 RMS(Int)= 0.00249642 Iteration 2 RMS(Cart)= 0.00131653 RMS(Int)= 0.00274963 Iteration 3 RMS(Cart)= 0.00040510 RMS(Int)= 0.00291609 Iteration 4 RMS(Cart)= 0.00012470 RMS(Int)= 0.00297398 Iteration 5 RMS(Cart)= 0.00003839 RMS(Int)= 0.00299238 Iteration 6 RMS(Cart)= 0.00001182 RMS(Int)= 0.00299809 Iteration 7 RMS(Cart)= 0.00000364 RMS(Int)= 0.00299986 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00300040 Iteration 9 RMS(Cart)= 0.00000034 RMS(Int)= 0.00300057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.212074 -0.352987 -1.504486 2 8 0 0.217162 0.351468 3.923183 3 1 0 0.986212 0.138421 4.462435 4 1 0 -0.306821 0.957401 4.457887 5 1 0 -0.715693 -1.145931 -1.292056 6 1 0 0.029173 0.031367 -0.640088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.490000 0.000000 3 H 6.105859 0.963130 0.000000 4 H 6.105407 0.963131 1.530583 0.000000 5 H 0.963078 5.505556 6.136792 6.136207 0.000000 6 H 0.976275 4.578345 5.192602 5.192281 1.538155 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.5997328 1.8401035 1.8391623 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.8382656401 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000366 0.000937 -0.000990 Rot= 1.000000 0.000042 -0.000041 -0.000016 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920084087 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 0.003231686 0.005144324 0.010581576 2 8 -0.000034215 -0.000055971 -0.000386874 3 1 -0.000012204 0.000014263 0.000012077 4 1 0.000017805 -0.000005209 0.000012211 5 1 -0.000017133 -0.000025498 0.000391669 6 1 -0.003185940 -0.005071909 -0.010610658 ------------------------------------------------------------------- Cartesian Forces: Max 0.010610658 RMS 0.004066444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008919000 RMS 0.002714131 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 0.07482 R2 -0.01466 0.55576 R3 0.11876 -0.00312 0.29936 R4 -0.00027 0.00058 0.00442 0.54146 R5 -0.00100 -0.00184 0.00416 -0.00706 0.53580 R6 -0.04714 0.00138 -0.11488 -0.00160 -0.00162 A1 0.01326 0.02375 0.02589 0.00526 0.00619 A2 -0.00082 -0.00062 -0.00600 0.01987 0.01984 A3 -0.00024 -0.00027 0.00254 -0.01091 -0.01089 A4 -0.00122 0.00025 0.00004 -0.00820 -0.00793 A5 -0.02820 0.00077 -0.06919 -0.00126 -0.00125 A6 0.00030 0.00008 0.00079 0.00110 0.00117 D1 -0.00372 0.00091 -0.00881 -0.00108 -0.00121 D2 0.00354 -0.00099 0.00829 0.00039 0.00051 D3 -0.00418 0.00120 -0.01124 0.00307 0.00286 R6 A1 A2 A3 A4 R6 0.05049 A1 -0.00831 0.15979 A2 0.00253 0.00026 0.07542 A3 -0.00011 -0.00092 -0.03558 0.01997 A4 0.00095 -0.00053 -0.03402 0.01793 0.01776 A5 0.03044 -0.00595 0.00360 -0.00088 -0.00028 A6 -0.00026 0.00006 0.00059 -0.00069 0.00004 D1 0.00335 -0.00000 -0.00960 0.00418 0.00426 D2 -0.00321 -0.00018 0.00948 -0.00398 -0.00432 D3 0.00400 0.00043 0.00264 -0.00274 -0.00198 A5 A6 D1 D2 D3 A5 0.01890 A6 -0.00015 0.00104 D1 0.00151 -0.00019 0.00260 D2 -0.00139 0.00007 -0.00246 0.00252 D3 0.00229 -0.00001 0.00130 -0.00124 0.00270 ITU= 0 Eigenvalues --- 0.00007 0.00011 0.00038 0.00041 0.00145 Eigenvalues --- 0.10867 0.15443 0.34379 0.53398 0.54616 Eigenvalues --- 0.557441000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.66817324D-04 EMin= 6.69809720D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03333588 RMS(Int)= 0.00097587 Iteration 2 RMS(Cart)= 0.00085394 RMS(Int)= 0.00034051 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00034051 Iteration 1 RMS(Cart)= 0.00018234 RMS(Int)= 0.00010201 Iteration 2 RMS(Cart)= 0.00005498 RMS(Int)= 0.00011224 Iteration 3 RMS(Cart)= 0.00001658 RMS(Int)= 0.00011882 Iteration 4 RMS(Cart)= 0.00000500 RMS(Int)= 0.00012106 Iteration 5 RMS(Cart)= 0.00000151 RMS(Int)= 0.00012176 Iteration 6 RMS(Cart)= 0.00000045 RMS(Int)= 0.00012197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.37460 -0.00380 0.00000 0.00000 -0.00000 10.37460 R2 1.81995 0.00012 0.00000 0.00005 0.00005 1.82000 R3 1.84489 -0.00892 0.00000 -0.02191 -0.02095 1.82394 R4 1.82005 -0.00001 0.00000 0.00020 0.00020 1.82025 R5 1.82005 -0.00001 0.00000 0.00019 0.00019 1.82024 R6 8.65182 0.00343 0.00000 0.05733 0.05835 8.71017 A1 1.83182 -0.00068 0.00000 -0.00002 -0.00002 1.83180 A2 1.83666 0.00005 0.00000 -0.00129 -0.00127 1.83539 A3 2.18386 -0.00001 0.00000 -0.00363 -0.00366 2.18020 A4 2.18339 0.00008 0.00000 0.00123 0.00125 2.18464 A5 2.73929 0.00201 0.00000 -0.06055 -0.05987 2.67942 A6 3.14192 -0.00000 0.00000 0.01383 0.01382 3.15574 D1 1.76273 0.00026 0.00000 -0.01303 -0.01291 1.74983 D2 -1.76147 -0.00026 0.00000 -0.01132 -0.01144 -1.77291 D3 2.73947 0.00030 0.00000 -0.00987 -0.00973 2.72974 Item Value Threshold Converged? Maximum Force 0.007318 0.000450 NO RMS Force 0.002530 0.000300 NO Maximum Displacement 0.088244 0.001800 NO RMS Displacement 0.032947 0.001200 NO Predicted change in Energy=-1.341995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.222664 -0.360245 -1.506573 2 8 0 0.213181 0.347629 3.920125 3 1 0 0.982150 0.132118 4.458704 4 1 0 -0.308000 0.954570 4.456602 5 1 0 -0.712154 -1.147477 -1.245360 6 1 0 0.045446 0.053142 -0.676622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.490000 0.000000 3 H 6.105614 0.963237 0.000000 4 H 6.107002 0.963231 1.530006 0.000000 5 H 0.963103 5.456539 6.086408 6.090510 0.000000 6 H 0.965189 4.609224 5.220654 5.223743 1.529348 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.2717958 1.8409867 1.8402018 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.8898870289 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.012239 -0.008343 -0.003399 Rot= 1.000000 0.000201 -0.000522 -0.000466 Ang= 0.08 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920228347 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0032 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 0.000496642 0.000737056 0.001600235 2 8 0.000035985 0.000029183 -0.000163947 3 1 -0.000036309 -0.000032385 -0.000093617 4 1 -0.000022524 -0.000042039 -0.000097374 5 1 0.000005151 0.000019790 0.000055047 6 1 -0.000478944 -0.000711606 -0.001300345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600235 RMS 0.000569244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001254404 RMS 0.000386149 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= -1.44D-04 DEPred=-1.34D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.96D-02 DXNew= 1.1951D+00 2.6881D-01 Trust test= 1.07D+00 RLast= 8.96D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06916 R2 -0.01470 0.55577 R3 0.10343 -0.00317 0.25822 R4 -0.00123 0.00062 0.00206 0.54148 R5 -0.00188 -0.00181 0.00198 -0.00704 0.53582 R6 -0.04151 0.00142 -0.09964 -0.00064 -0.00074 A1 0.01189 0.02375 0.02226 0.00509 0.00602 A2 0.00063 -0.00067 -0.00242 0.01986 0.01983 A3 -0.00079 -0.00025 0.00119 -0.01090 -0.01089 A4 -0.00175 0.00027 -0.00122 -0.00816 -0.00790 A5 -0.02391 0.00076 -0.05781 -0.00072 -0.00074 A6 -0.00004 0.00009 -0.00006 0.00110 0.00118 D1 -0.00328 0.00091 -0.00761 -0.00101 -0.00115 D2 0.00323 -0.00100 0.00742 0.00031 0.00044 D3 -0.00333 0.00119 -0.00904 0.00314 0.00293 R6 A1 A2 A3 A4 R6 0.04489 A1 -0.00695 0.15948 A2 0.00109 0.00053 0.07542 A3 0.00043 -0.00102 -0.03559 0.01997 A4 0.00148 -0.00062 -0.03407 0.01795 0.01780 A5 0.02618 -0.00496 0.00276 -0.00056 -0.00000 A6 0.00009 -0.00001 0.00059 -0.00069 0.00005 D1 0.00291 0.00011 -0.00972 0.00422 0.00430 D2 -0.00290 -0.00026 0.00959 -0.00402 -0.00437 D3 0.00316 0.00061 0.00252 -0.00269 -0.00195 A5 A6 D1 D2 D3 A5 0.01582 A6 0.00005 0.00104 D1 0.00118 -0.00016 0.00257 D2 -0.00113 0.00004 -0.00244 0.00250 D3 0.00171 0.00002 0.00123 -0.00119 0.00259 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00011 0.00039 0.00041 0.00146 Eigenvalues --- 0.10890 0.15423 0.30036 0.53384 0.54615 Eigenvalues --- 0.557451000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.49006684D-06 EMin= 6.69696098D-05 Quartic linear search produced a step of 0.13708. Iteration 1 RMS(Cart)= 0.04371442 RMS(Int)= 0.00177980 Iteration 2 RMS(Cart)= 0.00161798 RMS(Int)= 0.00053491 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00053490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053490 Iteration 1 RMS(Cart)= 0.00027738 RMS(Int)= 0.00016342 Iteration 2 RMS(Cart)= 0.00008580 RMS(Int)= 0.00018003 Iteration 3 RMS(Cart)= 0.00002654 RMS(Int)= 0.00019102 Iteration 4 RMS(Cart)= 0.00000821 RMS(Int)= 0.00019486 Iteration 5 RMS(Cart)= 0.00000254 RMS(Int)= 0.00019609 Iteration 6 RMS(Cart)= 0.00000079 RMS(Int)= 0.00019647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.37460 -0.00068 -0.00000 0.00000 -0.00000 10.37460 R2 1.82000 -0.00000 0.00001 -0.00007 -0.00006 1.81994 R3 1.82394 -0.00125 -0.00287 -0.00229 -0.00359 1.82035 R4 1.82025 -0.00007 0.00003 -0.00017 -0.00014 1.82011 R5 1.82024 -0.00007 0.00003 -0.00015 -0.00013 1.82011 R6 8.71017 0.00032 0.00800 -0.04864 -0.03900 8.67117 A1 1.83180 -0.00011 -0.00000 0.00027 0.00027 1.83206 A2 1.83539 0.00011 -0.00017 0.00121 0.00110 1.83649 A3 2.18020 -0.00004 -0.00050 0.00819 0.00766 2.18786 A4 2.18464 -0.00004 0.00017 -0.00988 -0.00965 2.17500 A5 2.67942 0.00024 -0.00821 0.07376 0.06647 2.74588 A6 3.15574 -0.00002 0.00189 -0.02085 -0.01895 3.13679 D1 1.74983 0.00002 -0.00177 -0.05811 -0.05966 1.69017 D2 -1.77291 -0.00002 -0.00157 -0.07602 -0.07781 -1.85072 D3 2.72974 0.00005 -0.00133 0.00151 0.00043 2.73017 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.093982 0.001800 NO RMS Displacement 0.043932 0.001200 NO Predicted change in Energy=-5.283383D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.218788 -0.344766 -1.501758 2 8 0 0.212814 0.350491 3.926910 3 1 0 0.975212 0.116527 4.466994 4 1 0 -0.288280 0.980247 4.456055 5 1 0 -0.685424 -1.161493 -1.295093 6 1 0 0.002424 0.038732 -0.646233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.489999 0.000000 3 H 6.104460 0.963162 0.000000 4 H 6.103772 0.963163 1.530537 0.000000 5 H 0.963069 5.510194 6.131288 6.149836 0.000000 6 H 0.963290 4.588583 5.205523 5.196567 1.527971 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.8049242 1.8400839 1.8385796 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.8959516617 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= 78 RedAO= T EigKep= 3.00D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.003436 0.016474 0.007697 Rot= 1.000000 -0.000873 0.000226 -0.000343 Ang= -0.11 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920230538 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0032 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 -0.000065127 -0.000121805 0.000028597 2 8 -0.000019893 -0.000040968 -0.000334643 3 1 -0.000029742 0.000018281 -0.000011207 4 1 0.000020714 -0.000024705 -0.000012241 5 1 -0.000002042 0.000006793 -0.000005770 6 1 0.000096091 0.000162405 0.000335264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335264 RMS 0.000125739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221565 RMS 0.000090150 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.19D-06 DEPred=-5.28D-06 R= 4.15D-01 Trust test= 4.15D-01 RLast= 1.27D-01 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07242 R2 -0.01508 0.55577 R3 0.11380 -0.00416 0.28994 R4 -0.00356 0.00060 -0.00381 0.54102 R5 -0.00416 -0.00183 -0.00376 -0.00748 0.53541 R6 -0.04455 0.00180 -0.10943 0.00172 0.00157 A1 0.01224 0.02368 0.02356 0.00456 0.00551 A2 0.00076 -0.00059 -0.00242 0.02042 0.02037 A3 -0.00069 -0.00029 0.00157 -0.01111 -0.01109 A4 -0.00212 0.00025 -0.00209 -0.00838 -0.00811 A5 -0.02730 0.00102 -0.06784 0.00073 0.00068 A6 0.00014 0.00007 0.00048 0.00102 0.00110 D1 -0.00375 0.00093 -0.00893 -0.00093 -0.00107 D2 0.00380 -0.00102 0.00903 0.00021 0.00033 D3 -0.00400 0.00123 -0.01096 0.00338 0.00316 R6 A1 A2 A3 A4 R6 0.04770 A1 -0.00725 0.15948 A2 0.00091 0.00063 0.07518 A3 0.00036 -0.00103 -0.03552 0.01996 A4 0.00187 -0.00072 -0.03391 0.01790 0.01772 A5 0.02943 -0.00545 0.00289 -0.00071 0.00018 A6 -0.00009 0.00002 0.00059 -0.00069 0.00004 D1 0.00337 0.00002 -0.00965 0.00419 0.00429 D2 -0.00346 -0.00016 0.00952 -0.00398 -0.00436 D3 0.00380 0.00051 0.00256 -0.00272 -0.00192 A5 A6 D1 D2 D3 A5 0.01887 A6 -0.00011 0.00105 D1 0.00155 -0.00018 0.00261 D2 -0.00159 0.00007 -0.00249 0.00256 D3 0.00228 -0.00001 0.00130 -0.00127 0.00270 ITU= 0 1 0 Eigenvalues --- 0.00007 0.00012 0.00040 0.00051 0.00145 Eigenvalues --- 0.10842 0.15454 0.33055 0.53323 0.54610 Eigenvalues --- 0.557471000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.66D-05 Eigenvector: D1 D2 D3 A3 A4 1 0.77419 0.55724 -0.21673 -0.17145 0.10022 A5 R6 A6 A2 A1 1 0.04995 -0.02967 -0.01813 -0.00134 0.00074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.63284983D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.42309 0.57691 Iteration 1 RMS(Cart)= 0.02327838 RMS(Int)= 0.00051039 Iteration 2 RMS(Cart)= 0.00043756 RMS(Int)= 0.00024825 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00024825 Iteration 1 RMS(Cart)= 0.00013099 RMS(Int)= 0.00007612 Iteration 2 RMS(Cart)= 0.00004026 RMS(Int)= 0.00008383 Iteration 3 RMS(Cart)= 0.00001238 RMS(Int)= 0.00008889 Iteration 4 RMS(Cart)= 0.00000380 RMS(Int)= 0.00009065 Iteration 5 RMS(Cart)= 0.00000117 RMS(Int)= 0.00009121 Iteration 6 RMS(Cart)= 0.00000036 RMS(Int)= 0.00009138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.37460 -0.00014 0.00000 0.00000 0.00000 10.37460 R2 1.81994 -0.00001 0.00004 -0.00002 0.00001 1.81995 R3 1.82035 0.00017 0.00207 -0.00106 0.00028 1.82063 R4 1.82011 -0.00003 0.00008 -0.00009 -0.00001 1.82010 R5 1.82011 -0.00003 0.00007 -0.00008 -0.00001 1.82011 R6 8.67117 -0.00022 0.02250 -0.01134 0.01040 8.68157 A1 1.83206 0.00001 -0.00015 0.00002 -0.00013 1.83193 A2 1.83649 -0.00002 -0.00064 0.00055 -0.00010 1.83639 A3 2.18786 0.00001 -0.00442 0.00240 -0.00202 2.18584 A4 2.17500 -0.00000 0.00557 -0.00095 0.00459 2.17959 A5 2.74588 -0.00014 -0.03835 0.02104 -0.01777 2.72812 A6 3.13679 0.00000 0.01093 -0.00544 0.00549 3.14229 D1 1.69017 -0.00000 0.03442 0.01922 0.05359 1.74376 D2 -1.85072 0.00002 0.04489 0.02032 0.06526 -1.78546 D3 2.73017 -0.00001 -0.00025 0.00531 0.00501 2.73518 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.042481 0.001800 NO RMS Displacement 0.023394 0.001200 NO Predicted change in Energy=-5.238352D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.214998 -0.351857 -1.503298 2 8 0 0.215736 0.349842 3.924610 3 1 0 0.982576 0.131883 4.465092 4 1 0 -0.302715 0.962723 4.456832 5 1 0 -0.707545 -1.149196 -1.281567 6 1 0 0.024904 0.036344 -0.654794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.490000 0.000000 3 H 6.106543 0.963157 0.000000 4 H 6.104013 0.963158 1.530469 0.000000 5 H 0.963076 5.495802 6.125501 6.128075 0.000000 6 H 0.963438 4.594087 5.209558 5.205212 1.528015 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.2529717 1.8401081 1.8391428 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.8960766306 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= 78 RedAO= T EigKep= 3.00D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.005229 -0.007518 -0.002535 Rot= 1.000000 0.000480 0.000159 0.000599 Ang= 0.09 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920231203 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0032 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 -0.000032982 -0.000055784 0.000164730 2 8 -0.000021462 -0.000035740 -0.000330357 3 1 -0.000020372 0.000006855 -0.000013327 4 1 0.000013376 -0.000017716 -0.000013612 5 1 0.000001127 0.000004293 -0.000005543 6 1 0.000060313 0.000098092 0.000198109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330357 RMS 0.000104372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184905 RMS 0.000074400 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.66D-07 DEPred=-5.24D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 8.74D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07287 R2 -0.01504 0.55572 R3 0.11337 -0.00399 0.28504 R4 -0.00260 0.00020 -0.00097 0.53855 R5 -0.00316 -0.00221 -0.00085 -0.00988 0.53307 R6 -0.04494 0.00175 -0.10879 0.00064 0.00045 A1 0.01249 0.02356 0.02415 0.00400 0.00496 A2 0.00156 -0.00051 -0.00020 0.02095 0.02084 A3 -0.00111 -0.00029 0.00039 -0.01118 -0.01114 A4 -0.00243 0.00017 -0.00284 -0.00885 -0.00855 A5 -0.02650 0.00093 -0.06485 -0.00023 -0.00030 A6 -0.00009 0.00006 -0.00013 0.00093 0.00102 D1 -0.00381 0.00093 -0.00910 -0.00101 -0.00113 D2 0.00374 -0.00097 0.00870 0.00059 0.00071 D3 -0.00379 0.00123 -0.01032 0.00332 0.00311 R6 A1 A2 A3 A4 R6 0.04801 A1 -0.00754 0.15936 A2 0.00003 0.00091 0.07453 A3 0.00081 -0.00113 -0.03528 0.01987 A4 0.00220 -0.00089 -0.03358 0.01778 0.01754 A5 0.02853 -0.00557 0.00226 -0.00037 0.00036 A6 0.00015 -0.00005 0.00070 -0.00072 -0.00001 D1 0.00345 -0.00003 -0.00963 0.00420 0.00426 D2 -0.00339 -0.00007 0.00949 -0.00399 -0.00432 D3 0.00358 0.00054 0.00244 -0.00267 -0.00188 A5 A6 D1 D2 D3 A5 0.01766 A6 0.00005 0.00103 D1 0.00158 -0.00018 0.00263 D2 -0.00143 0.00007 -0.00247 0.00251 D3 0.00207 0.00001 0.00130 -0.00125 0.00266 ITU= 0 0 1 0 Eigenvalues --- 0.00006 0.00011 0.00042 0.00050 0.00143 Eigenvalues --- 0.10731 0.15422 0.32686 0.52858 0.54593 Eigenvalues --- 0.557411000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.18D-05 Eigenvector: D2 D1 A5 A4 D3 1 0.78328 0.52887 -0.20668 0.14962 0.13643 R6 A3 A6 A1 R3 1 0.12612 -0.08024 -0.02634 -0.00112 0.00074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.43407797D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01771 -0.18831 0.17060 Iteration 1 RMS(Cart)= 0.00663318 RMS(Int)= 0.00005243 Iteration 2 RMS(Cart)= 0.00003661 RMS(Int)= 0.00003180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003180 Iteration 1 RMS(Cart)= 0.00001652 RMS(Int)= 0.00000954 Iteration 2 RMS(Cart)= 0.00000506 RMS(Int)= 0.00001050 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00001113 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00001135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.37460 -0.00018 0.00000 0.00000 0.00000 10.37460 R2 1.81995 -0.00001 0.00001 -0.00001 -0.00000 1.81995 R3 1.82063 0.00006 0.00062 -0.00020 0.00033 1.82097 R4 1.82010 -0.00003 0.00002 -0.00006 -0.00004 1.82006 R5 1.82011 -0.00003 0.00002 -0.00006 -0.00004 1.82006 R6 8.68157 -0.00018 0.00684 -0.00197 0.00478 8.68634 A1 1.83193 0.00001 -0.00005 -0.00002 -0.00006 1.83186 A2 1.83639 -0.00000 -0.00019 0.00022 0.00002 1.83641 A3 2.18584 0.00000 -0.00134 0.00075 -0.00061 2.18523 A4 2.17959 -0.00000 0.00173 0.00200 0.00371 2.18330 A5 2.72812 -0.00011 -0.01165 0.00350 -0.00821 2.71990 A6 3.14229 0.00000 0.00333 -0.00451 -0.00118 3.14111 D1 1.74376 -0.00001 0.01113 -0.00315 0.00799 1.75175 D2 -1.78546 0.00001 0.01443 0.00483 0.01926 -1.76620 D3 2.73518 -0.00001 0.00001 0.00710 0.00713 2.74231 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.011929 0.001800 NO RMS Displacement 0.006649 0.001200 NO Predicted change in Energy=-1.082009D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.214091 -0.354920 -1.504174 2 8 0 0.216743 0.351490 3.923115 3 1 0 0.983482 0.133882 4.463843 4 1 0 -0.306232 0.957821 4.458364 5 1 0 -0.712485 -1.146574 -1.275254 6 1 0 0.030541 0.038039 -0.659019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.490000 0.000000 3 H 6.106582 0.963135 0.000000 4 H 6.106033 0.963136 1.530447 0.000000 5 H 0.963076 5.489144 6.119894 6.121102 0.000000 6 H 0.963613 4.596615 5.211621 5.210280 1.528117 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.1111955 1.8401749 1.8392621 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.8956943218 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001442 -0.002548 -0.001570 Rot= 1.000000 0.000324 0.000035 0.000251 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920231305 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0032 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 0.000013815 0.000023797 0.000315573 2 8 -0.000027765 -0.000045691 -0.000353701 3 1 -0.000003598 0.000002287 -0.000001583 4 1 0.000002845 -0.000003159 -0.000001515 5 1 0.000000296 0.000000522 -0.000001654 6 1 0.000014406 0.000022244 0.000042880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353701 RMS 0.000113258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236188 RMS 0.000073968 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.01D-07 DEPred=-1.08D-07 R= 9.38D-01 Trust test= 9.38D-01 RLast= 2.43D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06982 R2 -0.01559 0.55569 R3 0.10579 -0.00538 0.26655 R4 -0.00718 0.00002 -0.01252 0.53715 R5 -0.00774 -0.00238 -0.01241 -0.01122 0.53179 R6 -0.04284 0.00235 -0.10362 0.00540 0.00522 A1 0.00997 0.02347 0.01785 0.00299 0.00397 A2 0.00206 -0.00026 0.00106 0.02243 0.02230 A3 -0.00112 -0.00039 0.00036 -0.01176 -0.01170 A4 -0.00287 0.00007 -0.00396 -0.00945 -0.00913 A5 -0.02504 0.00129 -0.06139 0.00269 0.00262 A6 -0.00041 0.00003 -0.00093 0.00072 0.00082 D1 -0.00352 0.00093 -0.00843 -0.00087 -0.00099 D2 0.00394 -0.00098 0.00919 0.00046 0.00057 D3 -0.00321 0.00129 -0.00892 0.00382 0.00360 R6 A1 A2 A3 A4 R6 0.04685 A1 -0.00517 0.15851 A2 -0.00042 0.00139 0.07375 A3 0.00080 -0.00128 -0.03501 0.01978 A4 0.00265 -0.00110 -0.03315 0.01762 0.01733 A5 0.02766 -0.00410 0.00196 -0.00036 0.00064 A6 0.00048 -0.00015 0.00085 -0.00078 -0.00008 D1 0.00323 0.00010 -0.00956 0.00417 0.00423 D2 -0.00366 -0.00015 0.00934 -0.00392 -0.00427 D3 0.00309 0.00083 0.00232 -0.00264 -0.00181 A5 A6 D1 D2 D3 A5 0.01710 A6 0.00024 0.00101 D1 0.00146 -0.00018 0.00260 D2 -0.00159 0.00007 -0.00245 0.00253 D3 0.00177 0.00005 0.00127 -0.00126 0.00258 ITU= 0 0 0 1 0 Eigenvalues --- 0.00006 0.00011 0.00042 0.00055 0.00138 Eigenvalues --- 0.10564 0.15479 0.30651 0.52789 0.54590 Eigenvalues --- 0.557421000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.30D-05 Eigenvector: D2 D1 A5 D3 A4 1 0.78975 0.50236 -0.21956 0.16278 0.15281 R6 A3 A6 A1 R3 1 0.13790 -0.07491 -0.03529 -0.00116 -0.00055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.88854214D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25207 -0.21310 -0.06597 0.02700 Iteration 1 RMS(Cart)= 0.00369794 RMS(Int)= 0.00001323 Iteration 2 RMS(Cart)= 0.00001146 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Iteration 1 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.37460 -0.00024 0.00000 0.00000 -0.00000 10.37460 R2 1.81995 -0.00000 0.00000 -0.00000 0.00000 1.81995 R3 1.82097 -0.00007 0.00019 -0.00011 0.00009 1.82106 R4 1.82006 -0.00000 -0.00001 -0.00000 -0.00001 1.82005 R5 1.82006 -0.00000 -0.00001 -0.00000 -0.00001 1.82005 R6 8.68634 -0.00012 0.00266 0.00008 0.00275 8.68909 A1 1.83186 0.00000 -0.00003 0.00000 -0.00002 1.83184 A2 1.83641 -0.00000 -0.00003 0.00002 -0.00001 1.83640 A3 2.18523 0.00000 -0.00044 0.00038 -0.00007 2.18516 A4 2.18330 -0.00000 0.00138 -0.00037 0.00101 2.18431 A5 2.71990 -0.00008 -0.00456 0.00004 -0.00451 2.71539 A6 3.14111 0.00000 0.00043 0.00032 0.00075 3.14186 D1 1.75175 -0.00000 0.00571 -0.00007 0.00565 1.75739 D2 -1.76620 0.00000 0.00950 0.00002 0.00951 -1.75669 D3 2.74231 -0.00001 0.00198 0.00020 0.00219 2.74450 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006674 0.001800 NO RMS Displacement 0.003699 0.001200 NO Predicted change in Energy=-1.010123D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.213967 -0.356298 -1.504565 2 8 0 0.217267 0.351742 3.922480 3 1 0 0.984163 0.135508 4.463526 4 1 0 -0.308273 0.955149 4.458509 5 1 0 -0.715304 -1.144972 -1.271819 6 1 0 0.034073 0.038609 -0.661256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.490000 0.000000 3 H 6.107004 0.963130 0.000000 4 H 6.106312 0.963130 1.530433 0.000000 5 H 0.963077 5.485488 6.117353 6.116604 0.000000 6 H 0.963663 4.598070 5.213008 5.212412 1.528142 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.9870805 1.8402356 1.8393375 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.8956926028 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000365 -0.001304 -0.000679 Rot= 1.000000 0.000112 -0.000013 0.000073 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920231314 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0032 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 0.000028519 0.000047361 0.000357943 2 8 -0.000029066 -0.000047466 -0.000358933 3 1 0.000001547 0.000000012 0.000001118 4 1 -0.000000868 0.000000996 0.000001289 5 1 0.000000159 -0.000000479 -0.000000210 6 1 -0.000000291 -0.000000424 -0.000001207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358933 RMS 0.000120904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250655 RMS 0.000077687 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.23D-09 DEPred=-1.01D-08 R= 9.13D-01 Trust test= 9.13D-01 RLast= 1.25D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07294 R2 -0.01583 0.55565 R3 0.11300 -0.00601 0.28320 R4 -0.00795 -0.00015 -0.01457 0.53653 R5 -0.00851 -0.00254 -0.01445 -0.01178 0.53127 R6 -0.04561 0.00260 -0.10995 0.00629 0.00611 A1 0.01083 0.02337 0.01989 0.00272 0.00372 A2 0.00203 -0.00003 0.00112 0.02366 0.02350 A3 -0.00102 -0.00049 0.00054 -0.01229 -0.01222 A4 -0.00287 -0.00005 -0.00400 -0.01005 -0.00972 A5 -0.02663 0.00147 -0.06505 0.00339 0.00332 A6 -0.00040 -0.00001 -0.00091 0.00054 0.00064 D1 -0.00360 0.00091 -0.00863 -0.00102 -0.00113 D2 0.00425 -0.00097 0.00994 0.00053 0.00064 D3 -0.00351 0.00133 -0.00963 0.00401 0.00379 R6 A1 A2 A3 A4 R6 0.04926 A1 -0.00596 0.15868 A2 -0.00041 0.00163 0.07302 A3 0.00071 -0.00137 -0.03474 0.01968 A4 0.00264 -0.00124 -0.03276 0.01748 0.01711 A5 0.02905 -0.00452 0.00188 -0.00039 0.00068 A6 0.00046 -0.00019 0.00099 -0.00083 -0.00016 D1 0.00327 0.00002 -0.00947 0.00413 0.00418 D2 -0.00395 -0.00003 0.00919 -0.00385 -0.00420 D3 0.00336 0.00077 0.00224 -0.00262 -0.00177 A5 A6 D1 D2 D3 A5 0.01792 A6 0.00025 0.00098 D1 0.00151 -0.00020 0.00259 D2 -0.00178 0.00010 -0.00244 0.00254 D3 0.00193 0.00006 0.00129 -0.00130 0.00261 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00007 0.00011 0.00042 0.00056 0.00134 Eigenvalues --- 0.10416 0.15472 0.32489 0.52793 0.54589 Eigenvalues --- 0.557411000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.79D-05 Eigenvector: D2 D1 A5 D3 A4 1 0.79199 0.49193 -0.22134 0.17272 0.15728 R6 A3 A6 A1 R3 1 0.14074 -0.07586 -0.04042 -0.00112 -0.00086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.10796867D-10. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.92214 -0.06767 0.16751 -0.02198 0.00000 Iteration 1 RMS(Cart)= 0.00077009 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000120 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 10.37460 -0.00025 0.00000 0.00000 0.00000 10.37460 R2 1.81995 0.00000 0.00000 -0.00000 0.00000 1.81995 R3 1.82106 -0.00010 -0.00005 0.00005 -0.00000 1.82106 R4 1.82005 0.00000 0.00001 -0.00000 0.00001 1.82006 R5 1.82005 0.00000 0.00001 -0.00000 0.00001 1.82006 R6 8.68909 -0.00011 -0.00068 0.00000 -0.00068 8.68841 A1 1.83184 0.00000 0.00001 0.00000 0.00001 1.83185 A2 1.83640 -0.00000 -0.00000 -0.00001 -0.00001 1.83639 A3 2.18516 0.00000 0.00005 -0.00020 -0.00015 2.18501 A4 2.18431 -0.00000 -0.00052 0.00019 -0.00032 2.18398 A5 2.71539 -0.00007 0.00116 -0.00008 0.00108 2.71647 A6 3.14186 0.00000 0.00023 -0.00001 0.00022 3.14208 D1 1.75739 -0.00000 -0.00042 0.00000 -0.00042 1.75697 D2 -1.75669 0.00000 -0.00211 -0.00003 -0.00214 -1.75883 D3 2.74450 -0.00000 -0.00110 -0.00010 -0.00119 2.74330 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001585 0.001800 YES RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-1.188076D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.49 -DE/DX = -0.0003 ! ! R2 R(1,5) 0.9631 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.5981 -DE/DX = -0.0001 ! ! A1 A(5,1,6) 104.9567 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2181 -DE/DX = 0.0 ! ! A3 A(3,2,6) 125.2007 -DE/DX = 0.0 ! ! A4 A(4,2,6) 125.1515 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 155.5805 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0153 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 100.6912 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -100.6508 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 157.2481 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01406164 RMS(Int)= 0.00810218 Iteration 2 RMS(Cart)= 0.00007188 RMS(Int)= 0.00810210 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00810210 Iteration 1 RMS(Cart)= 0.00429340 RMS(Int)= 0.00248505 Iteration 2 RMS(Cart)= 0.00131532 RMS(Int)= 0.00273672 Iteration 3 RMS(Cart)= 0.00040352 RMS(Int)= 0.00290163 Iteration 4 RMS(Cart)= 0.00012384 RMS(Int)= 0.00295879 Iteration 5 RMS(Cart)= 0.00003801 RMS(Int)= 0.00297690 Iteration 6 RMS(Cart)= 0.00001167 RMS(Int)= 0.00298251 Iteration 7 RMS(Cart)= 0.00000358 RMS(Int)= 0.00298424 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00298477 Iteration 9 RMS(Cart)= 0.00000034 RMS(Int)= 0.00298493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.214768 -0.357235 -1.519877 2 8 0 0.219030 0.354779 3.936793 3 1 0 0.986573 0.139156 4.477171 4 1 0 -0.305560 0.959535 4.472238 5 1 0 -0.717180 -1.149048 -1.300470 6 1 0 0.029863 0.032551 -0.658980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.520000 0.000000 3 H 6.136303 0.963133 0.000000 4 H 6.135761 0.963133 1.530573 0.000000 5 H 0.963081 5.528736 6.159820 6.159522 0.000000 6 H 0.976177 4.610938 5.225582 5.225055 1.538102 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.3621876 1.8204649 1.8195591 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7865971589 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000570 0.001390 -0.000660 Rot= 1.000000 -0.000000 -0.000013 -0.000018 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920065794 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 0.003250944 0.005175604 0.010463352 2 8 -0.000032654 -0.000053808 -0.000374150 3 1 -0.000013899 0.000014571 0.000010545 4 1 0.000018591 -0.000006720 0.000010655 5 1 -0.000015152 -0.000022333 0.000389588 6 1 -0.003207829 -0.005107315 -0.010499989 ------------------------------------------------------------------- Cartesian Forces: Max 0.010499989 RMS 0.004039797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008885846 RMS 0.002700164 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 0.07294 R2 -0.01583 0.55565 R3 0.11300 -0.00601 0.28320 R4 -0.00795 -0.00015 -0.01457 0.53653 R5 -0.00851 -0.00254 -0.01445 -0.01178 0.53127 R6 -0.04561 0.00260 -0.10995 0.00629 0.00611 A1 0.01083 0.02337 0.01989 0.00272 0.00372 A2 0.00203 -0.00003 0.00112 0.02366 0.02350 A3 -0.00102 -0.00049 0.00054 -0.01229 -0.01222 A4 -0.00287 -0.00005 -0.00400 -0.01005 -0.00972 A5 -0.02663 0.00147 -0.06505 0.00339 0.00332 A6 -0.00040 -0.00001 -0.00091 0.00054 0.00064 D1 -0.00360 0.00091 -0.00863 -0.00102 -0.00113 D2 0.00425 -0.00097 0.00994 0.00053 0.00064 D3 -0.00351 0.00133 -0.00963 0.00401 0.00379 R6 A1 A2 A3 A4 R6 0.04926 A1 -0.00596 0.15868 A2 -0.00041 0.00163 0.07302 A3 0.00071 -0.00137 -0.03474 0.01968 A4 0.00264 -0.00124 -0.03276 0.01748 0.01711 A5 0.02905 -0.00452 0.00188 -0.00039 0.00068 A6 0.00046 -0.00019 0.00099 -0.00083 -0.00016 D1 0.00327 0.00002 -0.00947 0.00413 0.00418 D2 -0.00395 -0.00003 0.00919 -0.00385 -0.00420 D3 0.00336 0.00077 0.00224 -0.00262 -0.00177 A5 A6 D1 D2 D3 A5 0.01792 A6 0.00025 0.00098 D1 0.00151 -0.00020 0.00259 D2 -0.00178 0.00010 -0.00244 0.00254 D3 0.00193 0.00006 0.00129 -0.00130 0.00261 ITU= 0 Eigenvalues --- 0.00007 0.00011 0.00042 0.00056 0.00134 Eigenvalues --- 0.10416 0.15471 0.32398 0.52791 0.54589 Eigenvalues --- 0.557411000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.78545697D-04 EMin= 6.79270869D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01891231 RMS(Int)= 0.00040118 Iteration 2 RMS(Cart)= 0.00029588 RMS(Int)= 0.00010331 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010331 Iteration 1 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000747 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000823 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000873 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.43129 -0.00376 0.00000 0.00000 -0.00000 10.43129 R2 1.81996 0.00012 0.00000 -0.00013 -0.00013 1.81983 R3 1.84471 -0.00889 0.00000 -0.02298 -0.02292 1.82179 R4 1.82006 -0.00001 0.00000 -0.00096 -0.00096 1.81910 R5 1.82006 -0.00001 0.00000 -0.00094 -0.00094 1.81912 R6 8.71341 0.00339 0.00000 0.01698 0.01706 8.73047 A1 1.83186 -0.00068 0.00000 -0.00059 -0.00059 1.83127 A2 1.83663 0.00005 0.00000 0.00179 0.00160 1.83824 A3 2.18495 -0.00001 0.00000 0.02199 0.02185 2.20680 A4 2.18419 0.00008 0.00000 -0.01047 -0.01064 2.17355 A5 2.73177 0.00203 0.00000 0.00770 0.00778 2.73955 A6 3.14207 -0.00000 0.00000 -0.01557 -0.01557 3.12650 D1 1.75776 0.00026 0.00000 0.02748 0.02733 1.78508 D2 -1.75961 -0.00026 0.00000 0.06513 0.06528 -1.69433 D3 2.74422 0.00030 0.00000 0.03834 0.03821 2.78243 Item Value Threshold Converged? Maximum Force 0.007315 0.000450 NO RMS Force 0.002521 0.000300 NO Maximum Displacement 0.029527 0.001800 NO RMS Displacement 0.018936 0.001200 NO Predicted change in Energy=-1.403893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.206585 -0.359937 -1.518691 2 8 0 0.232220 0.358587 3.936725 3 1 0 0.989763 0.149874 4.492796 4 1 0 -0.317389 0.945919 4.465532 5 1 0 -0.731820 -1.137704 -1.302814 6 1 0 0.031769 0.023000 -0.666674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.520000 0.000000 3 H 6.150539 0.962625 0.000000 4 H 6.126049 0.962635 1.530711 0.000000 5 H 0.963014 5.533627 6.181488 6.147118 0.000000 6 H 0.964047 4.619965 5.249188 5.226206 1.528063 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 228.6714393 1.8199762 1.8188542 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.8447075213 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.013183 -0.001504 0.000738 Rot= 1.000000 0.000450 -0.000192 0.000480 Ang= 0.08 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920208923 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0032 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 0.000108286 0.000238274 0.000740547 2 8 -0.000197225 -0.000286906 -0.001036133 3 1 0.000316460 -0.000025383 0.000341374 4 1 -0.000157459 0.000267728 0.000346397 5 1 -0.000039044 -0.000085278 -0.000036211 6 1 -0.000031018 -0.000108436 -0.000355974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036133 RMS 0.000364770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451733 RMS 0.000218275 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= -1.43D-04 DEPred=-1.40D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.05D-02 DXNew= 1.1951D+00 2.7138D-01 Trust test= 1.02D+00 RLast= 9.05D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07076 R2 -0.01479 0.55561 R3 0.10798 -0.00340 0.27171 R4 -0.00235 -0.00020 -0.00053 0.53730 R5 -0.00301 -0.00259 -0.00066 -0.01102 0.53202 R6 -0.04304 0.00154 -0.10396 0.00071 0.00063 A1 0.01194 0.02356 0.02274 0.00401 0.00498 A2 0.00014 -0.00002 -0.00362 0.02331 0.02316 A3 -0.00047 -0.00049 0.00192 -0.01218 -0.01212 A4 -0.00162 -0.00008 -0.00089 -0.01002 -0.00969 A5 -0.02540 0.00085 -0.06222 0.00001 0.00000 A6 0.00003 -0.00001 0.00016 0.00059 0.00069 D1 -0.00333 0.00083 -0.00800 -0.00142 -0.00153 D2 0.00351 -0.00087 0.00813 0.00092 0.00101 D3 -0.00363 0.00125 -0.00996 0.00350 0.00328 R6 A1 A2 A3 A4 R6 0.04631 A1 -0.00698 0.15925 A2 0.00147 0.00118 0.07316 A3 0.00017 -0.00124 -0.03478 0.01970 A4 0.00139 -0.00100 -0.03279 0.01748 0.01709 A5 0.02759 -0.00520 0.00302 -0.00072 -0.00007 A6 0.00004 -0.00009 0.00096 -0.00082 -0.00016 D1 0.00298 -0.00004 -0.00933 0.00409 0.00408 D2 -0.00319 -0.00007 0.00907 -0.00382 -0.00410 D3 0.00344 0.00061 0.00242 -0.00267 -0.00188 A5 A6 D1 D2 D3 A5 0.01722 A6 -0.00001 0.00098 D1 0.00136 -0.00023 0.00256 D2 -0.00134 0.00013 -0.00238 0.00244 D3 0.00201 0.00002 0.00129 -0.00126 0.00264 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00011 0.00042 0.00057 0.00136 Eigenvalues --- 0.10446 0.15427 0.31161 0.52704 0.54588 Eigenvalues --- 0.557311000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.20130486D-06 EMin= 6.89163207D-05 Quartic linear search produced a step of 0.01688. Iteration 1 RMS(Cart)= 0.01441112 RMS(Int)= 0.00036703 Iteration 2 RMS(Cart)= 0.00029380 RMS(Int)= 0.00019417 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00019417 Iteration 1 RMS(Cart)= 0.00001558 RMS(Int)= 0.00000907 Iteration 2 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000998 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00001059 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.43129 -0.00036 -0.00000 0.00000 -0.00000 10.43129 R2 1.81983 0.00008 -0.00000 0.00012 0.00012 1.81996 R3 1.82179 -0.00036 -0.00039 -0.00046 -0.00078 1.82101 R4 1.81910 0.00045 -0.00002 0.00096 0.00095 1.82005 R5 1.81912 0.00044 -0.00002 0.00094 0.00092 1.82004 R6 8.73047 0.00000 0.00029 0.00575 0.00613 8.73660 A1 1.83127 0.00010 -0.00001 0.00074 0.00073 1.83200 A2 1.83824 -0.00015 0.00003 -0.00177 -0.00211 1.83613 A3 2.20680 0.00005 0.00037 -0.02905 -0.02895 2.17785 A4 2.17355 0.00010 -0.00018 0.01362 0.01310 2.18664 A5 2.73955 -0.00002 0.00013 -0.00931 -0.00906 2.73049 A6 3.12650 0.00003 -0.00026 0.02105 0.02079 3.14730 D1 1.78508 0.00002 0.00046 0.01661 0.01678 1.80186 D2 -1.69433 -0.00003 0.00110 -0.03913 -0.03774 -1.73207 D3 2.78243 -0.00001 0.00064 -0.05288 -0.05245 2.72997 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.033100 0.001800 NO RMS Displacement 0.014476 0.001200 NO Predicted change in Energy=-2.045657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.210494 -0.357823 -1.517756 2 8 0 0.217396 0.351155 3.939776 3 1 0 0.992642 0.151553 4.475280 4 1 0 -0.311927 0.951438 4.475578 5 1 0 -0.729016 -1.138999 -1.297710 6 1 0 0.039357 0.022416 -0.668293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.520000 0.000000 3 H 6.133799 0.963126 0.000000 4 H 6.135512 0.963123 1.530267 0.000000 5 H 0.963079 5.526981 6.160930 6.154246 0.000000 6 H 0.963636 4.623210 5.232760 5.238883 1.528217 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.2644381 1.8204003 1.8193695 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.8431781747 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.009255 -0.000566 0.002622 Rot= 1.000000 -0.000594 0.000630 -0.000074 Ang= -0.10 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920210917 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0032 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 0.000021230 0.000029116 0.000334849 2 8 -0.000019894 -0.000039535 -0.000333210 3 1 0.000016772 -0.000017630 -0.000007588 4 1 -0.000023736 0.000010727 -0.000007744 5 1 0.000003647 0.000004397 0.000000011 6 1 0.000001981 0.000012924 0.000013682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334849 RMS 0.000112593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240524 RMS 0.000075454 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.99D-06 DEPred=-2.05D-06 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 1.1951D+00 2.3289D-01 Trust test= 9.75D-01 RLast= 7.76D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06988 R2 -0.01477 0.55578 R3 0.10768 -0.00422 0.27494 R4 -0.00062 -0.00015 -0.00100 0.53332 R5 -0.00122 -0.00260 -0.00088 -0.01520 0.52767 R6 -0.04251 0.00168 -0.10439 -0.00015 -0.00032 A1 0.01211 0.02365 0.02220 0.00359 0.00451 A2 0.00064 -0.00061 -0.00082 0.02189 0.02187 A3 -0.00084 -0.00019 0.00050 -0.01118 -0.01118 A4 -0.00188 0.00026 -0.00252 -0.00926 -0.00900 A5 -0.02552 0.00110 -0.06326 0.00060 0.00053 A6 -0.00004 0.00010 -0.00035 0.00081 0.00089 D1 -0.00340 0.00093 -0.00846 -0.00118 -0.00131 D2 0.00334 -0.00088 0.00815 0.00129 0.00140 D3 -0.00340 0.00114 -0.00943 0.00295 0.00275 R6 A1 A2 A3 A4 R6 0.04610 A1 -0.00698 0.15924 A2 0.00068 0.00072 0.07478 A3 0.00063 -0.00097 -0.03553 0.02002 A4 0.00183 -0.00074 -0.03376 0.01794 0.01767 A5 0.02784 -0.00499 0.00229 -0.00038 0.00037 A6 0.00017 -0.00001 0.00066 -0.00068 0.00003 D1 0.00310 0.00004 -0.00962 0.00423 0.00426 D2 -0.00309 -0.00003 0.00920 -0.00391 -0.00417 D3 0.00322 0.00050 0.00263 -0.00274 -0.00201 A5 A6 D1 D2 D3 A5 0.01750 A6 0.00013 0.00104 D1 0.00148 -0.00018 0.00261 D2 -0.00139 0.00010 -0.00240 0.00240 D3 0.00190 -0.00002 0.00125 -0.00121 0.00265 ITU= 1 1 0 Eigenvalues --- 0.00007 0.00012 0.00042 0.00050 0.00143 Eigenvalues --- 0.10744 0.15442 0.31486 0.51841 0.54578 Eigenvalues --- 0.557511000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.80D-05 Eigenvector: D2 D1 A5 D3 A4 1 0.79207 0.50085 -0.21091 0.17004 0.15625 R6 A3 A6 A2 A1 1 0.12891 -0.07451 -0.04234 0.00202 -0.00115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.99428837D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72678 0.27322 Iteration 1 RMS(Cart)= 0.01177592 RMS(Int)= 0.00013236 Iteration 2 RMS(Cart)= 0.00011218 RMS(Int)= 0.00004018 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004018 Iteration 1 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000863 Iteration 2 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000950 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00001007 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.43129 -0.00024 0.00000 0.00000 0.00000 10.43129 R2 1.81996 -0.00001 -0.00003 0.00004 0.00000 1.81996 R3 1.82101 -0.00009 0.00021 -0.00025 0.00004 1.82105 R4 1.82005 0.00001 -0.00026 0.00029 0.00003 1.82008 R5 1.82004 0.00002 -0.00025 0.00029 0.00004 1.82008 R6 8.73660 -0.00011 -0.00168 0.01268 0.01109 8.74769 A1 1.83200 -0.00000 -0.00020 0.00010 -0.00010 1.83190 A2 1.83613 0.00003 0.00058 -0.00044 0.00016 1.83629 A3 2.17785 -0.00001 0.00791 -0.00337 0.00454 2.18239 A4 2.18664 -0.00001 -0.00358 0.00665 0.00310 2.18974 A5 2.73049 -0.00007 0.00247 -0.02038 -0.01787 2.71263 A6 3.14730 -0.00001 -0.00568 -0.00157 -0.00725 3.14005 D1 1.80186 -0.00001 -0.00458 -0.01957 -0.02409 1.77777 D2 -1.73207 0.00001 0.01031 -0.00664 0.00361 -1.72846 D3 2.72997 -0.00000 0.01433 0.00543 0.01983 2.74981 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.026230 0.001800 NO RMS Displacement 0.011758 0.001200 NO Predicted change in Energy=-1.216493D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.212562 -0.362050 -1.519697 2 8 0 0.219442 0.355728 3.936360 3 1 0 0.988551 0.143690 4.475947 4 1 0 -0.311581 0.950998 4.476095 5 1 0 -0.725438 -1.142338 -1.283830 6 1 0 0.039547 0.033711 -0.678000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.520000 0.000000 3 H 6.135650 0.963143 0.000000 4 H 6.138682 0.963143 1.530389 0.000000 5 H 0.963081 5.512476 6.145459 6.142481 0.000000 6 H 0.963660 4.629080 5.241744 5.246846 1.528177 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.9946853 1.8205249 1.8195789 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.8432201694 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001233 -0.002564 -0.003546 Rot= 1.000000 0.000561 -0.000245 0.000094 Ang= 0.07 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920211089 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0032 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 0.000026017 0.000048369 0.000358950 2 8 -0.000025247 -0.000038852 -0.000325676 3 1 -0.000004110 -0.000002610 -0.000010657 4 1 0.000001305 -0.000004491 -0.000011012 5 1 0.000003356 0.000001002 -0.000000866 6 1 -0.000001322 -0.000003418 -0.000010738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358950 RMS 0.000115589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247808 RMS 0.000076943 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.71D-07 DEPred=-1.22D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 3.89D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07072 R2 -0.01485 0.55583 R3 0.10914 -0.00434 0.27639 R4 -0.00064 0.00059 -0.00218 0.54018 R5 -0.00121 -0.00183 -0.00206 -0.00793 0.53537 R6 -0.04314 0.00176 -0.10537 -0.00037 -0.00057 A1 0.01218 0.02374 0.02208 0.00393 0.00486 A2 0.00094 -0.00054 -0.00074 0.02130 0.02130 A3 -0.00091 -0.00023 0.00067 -0.01083 -0.01083 A4 -0.00202 0.00024 -0.00254 -0.00896 -0.00872 A5 -0.02591 0.00107 -0.06353 0.00066 0.00058 A6 -0.00015 0.00005 -0.00047 0.00029 0.00032 D1 -0.00357 0.00089 -0.00862 -0.00122 -0.00136 D2 0.00351 -0.00087 0.00850 0.00150 0.00164 D3 -0.00353 0.00115 -0.00971 0.00314 0.00296 R6 A1 A2 A3 A4 R6 0.04653 A1 -0.00701 0.15931 A2 0.00028 0.00051 0.07419 A3 0.00073 -0.00086 -0.03522 0.01986 A4 0.00202 -0.00061 -0.03353 0.01781 0.01758 A5 0.02814 -0.00495 0.00245 -0.00051 0.00029 A6 0.00032 -0.00000 0.00070 -0.00071 0.00002 D1 0.00328 0.00007 -0.00944 0.00413 0.00418 D2 -0.00327 -0.00002 0.00923 -0.00391 -0.00419 D3 0.00332 0.00046 0.00266 -0.00275 -0.00203 A5 A6 D1 D2 D3 A5 0.01752 A6 0.00016 0.00111 D1 0.00148 -0.00017 0.00257 D2 -0.00148 0.00007 -0.00242 0.00244 D3 0.00196 -0.00005 0.00126 -0.00121 0.00268 ITU= 0 1 1 0 Eigenvalues --- 0.00006 0.00011 0.00033 0.00046 0.00149 Eigenvalues --- 0.10689 0.15454 0.31813 0.53261 0.54593 Eigenvalues --- 0.557531000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.25D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.70960 0.68266 -0.12107 0.11152 -0.05620 A6 A5 R6 A2 R5 1 -0.01242 -0.00469 0.00264 0.00096 -0.00063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.11914225D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33393 -0.17002 -0.16391 Iteration 1 RMS(Cart)= 0.00582370 RMS(Int)= 0.00003980 Iteration 2 RMS(Cart)= 0.00002806 RMS(Int)= 0.00002633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002633 Iteration 1 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000743 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000788 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.43129 -0.00025 -0.00000 0.00000 0.00000 10.43129 R2 1.81996 -0.00000 0.00002 -0.00002 -0.00000 1.81996 R3 1.82105 -0.00011 -0.00011 0.00006 0.00001 1.82106 R4 1.82008 -0.00001 0.00017 -0.00017 -0.00001 1.82007 R5 1.82008 -0.00001 0.00016 -0.00017 -0.00001 1.82007 R6 8.74769 -0.00010 0.00471 -0.00187 0.00291 8.75060 A1 1.83190 0.00000 0.00009 -0.00008 0.00000 1.83190 A2 1.83629 0.00001 -0.00029 0.00039 0.00007 1.83636 A3 2.18239 -0.00000 -0.00323 0.00449 0.00123 2.18362 A4 2.18974 -0.00001 0.00318 -0.00568 -0.00252 2.18722 A5 2.71263 -0.00007 -0.00745 0.00284 -0.00456 2.70807 A6 3.14005 0.00000 0.00099 -0.00006 0.00093 3.14097 D1 1.77777 -0.00001 -0.00529 -0.00900 -0.01432 1.76346 D2 -1.72846 0.00000 -0.00498 -0.01204 -0.01701 -1.74547 D3 2.74981 -0.00000 -0.00198 -0.00060 -0.00259 2.74722 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.010165 0.001800 NO RMS Displacement 0.005823 0.001200 NO Predicted change in Energy=-3.673763D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.215159 -0.361469 -1.519868 2 8 0 0.218686 0.354903 3.936228 3 1 0 0.986292 0.139239 4.476514 4 1 0 -0.308720 0.954800 4.474376 5 1 0 -0.720059 -1.145853 -1.280409 6 1 0 0.036918 0.038119 -0.679966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.520000 0.000000 3 H 6.136024 0.963140 0.000000 4 H 6.137775 0.963139 1.530424 0.000000 5 H 0.963080 5.508794 6.140461 6.139991 0.000000 6 H 0.963665 4.630619 5.244123 5.246619 1.528181 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.7360684 1.8206056 1.8197332 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.8435588080 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.003018 0.000383 -0.000198 Rot= 1.000000 -0.000110 -0.000160 -0.000245 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920211130 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0032 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 0.000032262 0.000054523 0.000361393 2 8 -0.000024825 -0.000041758 -0.000336948 3 1 -0.000005750 0.000000726 -0.000005079 4 1 0.000002976 -0.000004505 -0.000005131 5 1 0.000001405 0.000000452 0.000001709 6 1 -0.000006069 -0.000009438 -0.000015944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361393 RMS 0.000118090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249629 RMS 0.000077470 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.11D-08 DEPred=-3.67D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.32D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07056 R2 -0.01493 0.55585 R3 0.10877 -0.00457 0.27555 R4 -0.00044 0.00079 -0.00145 0.54605 R5 -0.00110 -0.00162 -0.00155 -0.00218 0.54101 R6 -0.04297 0.00184 -0.10501 -0.00075 -0.00086 A1 0.01247 0.02376 0.02283 0.00566 0.00656 A2 0.00137 -0.00052 0.00048 0.02237 0.02233 A3 -0.00118 -0.00025 -0.00008 -0.01161 -0.01159 A4 -0.00219 0.00024 -0.00302 -0.00929 -0.00903 A5 -0.02598 0.00108 -0.06373 -0.00022 -0.00025 A6 -0.00006 0.00007 -0.00029 0.00029 0.00035 D1 -0.00371 0.00084 -0.00899 -0.00171 -0.00186 D2 0.00349 -0.00085 0.00844 0.00144 0.00158 D3 -0.00364 0.00111 -0.00996 0.00290 0.00271 R6 A1 A2 A3 A4 R6 0.04637 A1 -0.00737 0.15983 A2 -0.00021 0.00090 0.07430 A3 0.00105 -0.00112 -0.03530 0.01992 A4 0.00220 -0.00076 -0.03356 0.01783 0.01759 A5 0.02824 -0.00531 0.00215 -0.00031 0.00040 A6 0.00022 -0.00006 0.00058 -0.00064 0.00006 D1 0.00345 -0.00005 -0.00935 0.00409 0.00413 D2 -0.00325 -0.00004 0.00914 -0.00387 -0.00414 D3 0.00344 0.00043 0.00276 -0.00281 -0.00207 A5 A6 D1 D2 D3 A5 0.01770 A6 0.00016 0.00108 D1 0.00155 -0.00014 0.00252 D2 -0.00144 0.00008 -0.00240 0.00243 D3 0.00200 -0.00002 0.00122 -0.00121 0.00266 ITU= 0 0 1 1 0 Eigenvalues --- 0.00006 0.00010 0.00034 0.00045 0.00145 Eigenvalues --- 0.10675 0.15469 0.31809 0.54267 0.54768 Eigenvalues --- 0.557571000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.61D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.72275 0.65385 -0.14391 0.12476 -0.08703 A6 A5 R6 R3 A2 1 -0.05204 0.04987 -0.03272 0.00071 0.00056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.00918705D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.70724 -0.71948 -0.06761 0.07985 Iteration 1 RMS(Cart)= 0.00378650 RMS(Int)= 0.00001439 Iteration 2 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000676 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000676 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.43129 -0.00025 0.00000 0.00000 0.00000 10.43129 R2 1.81996 -0.00000 -0.00001 0.00001 -0.00000 1.81996 R3 1.82106 -0.00011 0.00007 -0.00011 -0.00005 1.82101 R4 1.82007 -0.00001 -0.00008 0.00006 -0.00002 1.82005 R5 1.82007 -0.00001 -0.00008 0.00006 -0.00002 1.82005 R6 8.75060 -0.00010 0.00143 -0.00044 0.00098 8.75159 A1 1.83190 -0.00000 -0.00006 0.00003 -0.00002 1.83187 A2 1.83636 0.00000 0.00022 -0.00020 0.00002 1.83638 A3 2.18362 -0.00000 0.00313 -0.00018 0.00295 2.18657 A4 2.18722 -0.00000 -0.00287 0.00074 -0.00213 2.18509 A5 2.70807 -0.00006 -0.00228 0.00084 -0.00145 2.70662 A6 3.14097 0.00000 -0.00092 0.00209 0.00118 3.14215 D1 1.76346 -0.00000 -0.01117 -0.00091 -0.01206 1.75139 D2 -1.74547 0.00000 -0.00906 -0.00006 -0.00913 -1.75460 D3 2.74722 -0.00000 0.00212 0.00077 0.00290 2.75012 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006770 0.001800 NO RMS Displacement 0.003788 0.001200 NO Predicted change in Energy=-6.427311D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.217058 -0.360730 -1.520045 2 8 0 0.219343 0.355160 3.935912 3 1 0 0.984515 0.136164 4.478287 4 1 0 -0.307164 0.956968 4.472787 5 1 0 -0.716477 -1.148203 -1.279235 6 1 0 0.034800 0.040378 -0.680831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.520000 0.000000 3 H 6.137643 0.963129 0.000000 4 H 6.136650 0.963129 1.530420 0.000000 5 H 0.963079 5.507596 6.139384 6.138814 0.000000 6 H 0.963639 4.631140 5.246678 5.245651 1.528145 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.7292795 1.8206097 1.8197472 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.8437903268 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001802 0.000920 -0.000324 Rot= 1.000000 -0.000053 -0.000196 -0.000219 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920211136 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0032 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 0.000026077 0.000042779 0.000341392 2 8 -0.000028263 -0.000046340 -0.000348725 3 1 0.000001986 -0.000000292 0.000000786 4 1 -0.000001492 0.000001115 0.000000897 5 1 -0.000000074 -0.000000544 -0.000000334 6 1 0.000001767 0.000003283 0.000005985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348725 RMS 0.000116350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242016 RMS 0.000074965 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.94D-09 DEPred=-6.43D-09 R= 9.24D-01 Trust test= 9.24D-01 RLast= 1.60D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07013 R2 -0.01457 0.55580 R3 0.10786 -0.00368 0.27364 R4 0.00179 -0.00000 0.00392 0.53766 R5 0.00119 -0.00241 0.00395 -0.01052 0.53270 R6 -0.04259 0.00153 -0.10419 -0.00264 -0.00280 A1 0.01267 0.02363 0.02333 0.00416 0.00508 A2 0.00134 -0.00049 0.00033 0.02315 0.02306 A3 -0.00117 -0.00024 -0.00003 -0.01176 -0.01172 A4 -0.00213 0.00018 -0.00287 -0.01000 -0.00972 A5 -0.02574 0.00090 -0.06321 -0.00117 -0.00123 A6 -0.00015 0.00012 -0.00052 0.00060 0.00066 D1 -0.00354 0.00077 -0.00854 -0.00222 -0.00237 D2 0.00340 -0.00076 0.00824 0.00212 0.00226 D3 -0.00349 0.00102 -0.00960 0.00235 0.00215 R6 A1 A2 A3 A4 R6 0.04601 A1 -0.00750 0.15946 A2 -0.00023 0.00119 0.07413 A3 0.00106 -0.00120 -0.03525 0.01990 A4 0.00219 -0.00097 -0.03343 0.01780 0.01750 A5 0.02802 -0.00536 0.00219 -0.00033 0.00036 A6 0.00031 -0.00003 0.00051 -0.00061 0.00011 D1 0.00329 -0.00014 -0.00920 0.00403 0.00403 D2 -0.00316 0.00008 0.00905 -0.00384 -0.00408 D3 0.00329 0.00037 0.00284 -0.00284 -0.00213 A5 A6 D1 D2 D3 A5 0.01755 A6 0.00020 0.00108 D1 0.00146 -0.00013 0.00248 D2 -0.00141 0.00007 -0.00235 0.00239 D3 0.00193 -0.00002 0.00119 -0.00119 0.00264 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00006 0.00010 0.00033 0.00044 0.00146 Eigenvalues --- 0.10605 0.15429 0.31568 0.52833 0.54588 Eigenvalues --- 0.557511000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.85D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.72378 0.64456 -0.14861 0.12960 -0.08961 A5 R6 A6 A1 A2 1 0.08832 -0.05701 -0.05213 0.00046 -0.00010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.82584389D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.86438 0.20338 -0.12634 0.04831 0.01026 Iteration 1 RMS(Cart)= 0.00076039 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000402 Iteration 1 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.43129 -0.00024 -0.00000 0.00000 0.00000 10.43129 R2 1.81996 0.00000 -0.00000 0.00000 0.00000 1.81996 R3 1.82101 -0.00010 0.00001 -0.00000 0.00000 1.82102 R4 1.82005 0.00000 -0.00001 0.00001 0.00000 1.82005 R5 1.82005 0.00000 -0.00001 0.00001 0.00000 1.82005 R6 8.75159 -0.00011 -0.00065 -0.00009 -0.00074 8.75084 A1 1.83187 0.00000 0.00000 0.00000 0.00001 1.83188 A2 1.83638 -0.00000 0.00001 -0.00001 0.00000 1.83638 A3 2.18657 0.00000 -0.00029 -0.00017 -0.00045 2.18612 A4 2.18509 -0.00000 -0.00020 0.00021 0.00001 2.18510 A5 2.70662 -0.00007 0.00103 0.00013 0.00115 2.70777 A6 3.14215 -0.00000 0.00011 -0.00025 -0.00014 3.14202 D1 1.75139 -0.00000 0.00191 -0.00010 0.00181 1.75321 D2 -1.75460 0.00000 0.00026 -0.00005 0.00021 -1.75439 D3 2.75012 -0.00000 -0.00119 0.00001 -0.00118 2.74894 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001690 0.001800 YES RMS Displacement 0.000759 0.001200 YES Predicted change in Energy=-2.499019D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.52 -DE/DX = -0.0002 ! ! R2 R(1,5) 0.9631 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.6311 -DE/DX = -0.0001 ! ! A1 A(5,1,6) 104.9587 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2168 -DE/DX = 0.0 ! ! A3 A(3,2,6) 125.2813 -DE/DX = 0.0 ! ! A4 A(4,2,6) 125.1965 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 155.0777 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.032 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 100.3475 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -100.5312 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 157.5703 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01414135 RMS(Int)= 0.00808804 Iteration 2 RMS(Cart)= 0.00007262 RMS(Int)= 0.00808795 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00808795 Iteration 1 RMS(Cart)= 0.00430304 RMS(Int)= 0.00247236 Iteration 2 RMS(Cart)= 0.00131379 RMS(Int)= 0.00272228 Iteration 3 RMS(Cart)= 0.00040168 RMS(Int)= 0.00288547 Iteration 4 RMS(Cart)= 0.00012286 RMS(Int)= 0.00294182 Iteration 5 RMS(Cart)= 0.00003759 RMS(Int)= 0.00295961 Iteration 6 RMS(Cart)= 0.00001150 RMS(Int)= 0.00296510 Iteration 7 RMS(Cart)= 0.00000352 RMS(Int)= 0.00296679 Iteration 8 RMS(Cart)= 0.00000108 RMS(Int)= 0.00296731 Iteration 9 RMS(Cart)= 0.00000033 RMS(Int)= 0.00296746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.217444 -0.361821 -1.535342 2 8 0 0.221139 0.358239 3.950245 3 1 0 0.987250 0.140413 4.491768 4 1 0 -0.304856 0.960819 4.486761 5 1 0 -0.719180 -1.151864 -1.308133 6 1 0 0.031050 0.033951 -0.678424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.550000 0.000000 3 H 6.166813 0.963131 0.000000 4 H 6.166258 0.963131 1.530564 0.000000 5 H 0.963084 5.551139 6.182292 6.181899 0.000000 6 H 0.976060 4.643907 5.258948 5.258426 1.538030 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.1069098 1.8011470 1.8002765 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7356261245 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001027 0.001240 -0.000638 Rot= 1.000000 0.000015 0.000019 0.000026 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920048449 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 0.003270944 0.005205400 0.010326122 2 8 -0.000032448 -0.000053177 -0.000365824 3 1 -0.000013278 0.000014471 0.000011048 4 1 0.000018321 -0.000006298 0.000011165 5 1 -0.000013190 -0.000019371 0.000386581 6 1 -0.003230350 -0.005141026 -0.010369091 ------------------------------------------------------------------- Cartesian Forces: Max 0.010369091 RMS 0.004007605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008843101 RMS 0.002682824 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 0.07013 R2 -0.01457 0.55580 R3 0.10786 -0.00368 0.27364 R4 0.00179 -0.00000 0.00392 0.53766 R5 0.00119 -0.00241 0.00395 -0.01052 0.53270 R6 -0.04259 0.00153 -0.10419 -0.00264 -0.00280 A1 0.01267 0.02363 0.02333 0.00416 0.00508 A2 0.00134 -0.00049 0.00033 0.02315 0.02306 A3 -0.00117 -0.00024 -0.00003 -0.01176 -0.01172 A4 -0.00213 0.00018 -0.00287 -0.01000 -0.00972 A5 -0.02574 0.00090 -0.06321 -0.00117 -0.00123 A6 -0.00015 0.00012 -0.00052 0.00060 0.00066 D1 -0.00354 0.00077 -0.00854 -0.00222 -0.00237 D2 0.00340 -0.00076 0.00824 0.00212 0.00226 D3 -0.00349 0.00102 -0.00960 0.00235 0.00215 R6 A1 A2 A3 A4 R6 0.04601 A1 -0.00750 0.15946 A2 -0.00023 0.00119 0.07413 A3 0.00106 -0.00120 -0.03525 0.01990 A4 0.00219 -0.00097 -0.03343 0.01780 0.01750 A5 0.02802 -0.00536 0.00219 -0.00033 0.00036 A6 0.00031 -0.00003 0.00051 -0.00061 0.00011 D1 0.00329 -0.00014 -0.00920 0.00403 0.00403 D2 -0.00316 0.00008 0.00905 -0.00384 -0.00408 D3 0.00329 0.00037 0.00284 -0.00284 -0.00213 A5 A6 D1 D2 D3 A5 0.01755 A6 0.00020 0.00108 D1 0.00146 -0.00013 0.00248 D2 -0.00141 0.00007 -0.00235 0.00239 D3 0.00193 -0.00002 0.00119 -0.00119 0.00264 ITU= 0 Eigenvalues --- 0.00006 0.00010 0.00033 0.00044 0.00146 Eigenvalues --- 0.10605 0.15428 0.31476 0.52833 0.54587 Eigenvalues --- 0.557511000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.82279639D-04 EMin= 5.85937496D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01443041 RMS(Int)= 0.00022823 Iteration 2 RMS(Cart)= 0.00017909 RMS(Int)= 0.00008672 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008672 Iteration 1 RMS(Cart)= 0.00004564 RMS(Int)= 0.00002684 Iteration 2 RMS(Cart)= 0.00001411 RMS(Int)= 0.00002957 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00003138 Iteration 4 RMS(Cart)= 0.00000135 RMS(Int)= 0.00003201 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00003221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.48798 -0.00370 0.00000 0.00000 -0.00000 10.48798 R2 1.81996 0.00011 0.00000 -0.00003 -0.00003 1.81994 R3 1.84449 -0.00884 0.00000 -0.02352 -0.02327 1.82122 R4 1.82005 -0.00001 0.00000 0.00026 0.00026 1.82031 R5 1.82005 -0.00001 0.00000 0.00027 0.00027 1.82032 R6 8.77571 0.00334 0.00000 0.00824 0.00851 8.78422 A1 1.83189 -0.00067 0.00000 0.00033 0.00033 1.83222 A2 1.83662 0.00005 0.00000 0.00063 0.00063 1.83725 A3 2.18606 -0.00001 0.00000 -0.00287 -0.00287 2.18319 A4 2.18531 0.00008 0.00000 -0.00044 -0.00044 2.18487 A5 2.72332 0.00204 0.00000 0.02217 0.02233 2.74565 A6 3.14201 -0.00000 0.00000 -0.01641 -0.01640 3.12560 D1 1.75400 0.00027 0.00000 -0.00644 -0.00644 1.74756 D2 -1.75518 -0.00027 0.00000 -0.02104 -0.02104 -1.77622 D3 2.74987 0.00031 0.00000 -0.00725 -0.00725 2.74262 Item Value Threshold Converged? Maximum Force 0.007306 0.000450 NO RMS Force 0.002510 0.000300 NO Maximum Displacement 0.032578 0.001800 NO RMS Displacement 0.014443 0.001200 NO Predicted change in Energy=-1.413388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.211395 -0.357494 -1.531788 2 8 0 0.218812 0.358376 3.955009 3 1 0 0.986805 0.136790 4.492568 4 1 0 -0.298375 0.969096 4.491139 5 1 0 -0.711700 -1.153502 -1.323053 6 1 0 0.013811 0.026471 -0.677000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.550000 0.000000 3 H 6.162213 0.963267 0.000000 4 H 6.167905 0.963273 1.531151 0.000000 5 H 0.963070 5.568624 6.194451 6.203312 0.000000 6 H 0.963748 4.648408 5.261494 5.262666 1.528426 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.9809948 1.8005776 1.7996119 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7883180188 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.005397 0.004138 0.005503 Rot= 1.000000 -0.000238 0.000590 0.000380 Ang= -0.08 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920190756 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0032 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 0.000037214 0.000088526 0.000421097 2 8 -0.000023257 -0.000022071 -0.000275542 3 1 -0.000156286 0.000088946 -0.000032228 4 1 0.000149010 -0.000112415 -0.000032761 5 1 0.000005202 0.000002152 0.000011074 6 1 -0.000011884 -0.000045138 -0.000091640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421097 RMS 0.000138146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272594 RMS 0.000110907 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= -1.42D-04 DEPred=-1.41D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 1.1951D+00 1.3171D-01 Trust test= 1.01D+00 RLast= 4.39D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06947 R2 -0.01459 0.55580 R3 0.10679 -0.00375 0.27243 R4 -0.00021 0.00006 -0.00114 0.53775 R5 -0.00089 -0.00234 -0.00130 -0.01043 0.53280 R6 -0.04185 0.00155 -0.10291 -0.00065 -0.00073 A1 0.01238 0.02364 0.02272 0.00377 0.00469 A2 0.00010 -0.00045 -0.00279 0.02324 0.02315 A3 -0.00057 -0.00026 0.00149 -0.01179 -0.01175 A4 -0.00150 0.00016 -0.00130 -0.00999 -0.00970 A5 -0.02560 0.00092 -0.06321 0.00006 0.00005 A6 0.00008 0.00011 0.00007 0.00059 0.00065 D1 -0.00336 0.00077 -0.00814 -0.00208 -0.00221 D2 0.00334 -0.00076 0.00813 0.00197 0.00211 D3 -0.00358 0.00103 -0.00988 0.00253 0.00234 R6 A1 A2 A3 A4 R6 0.04520 A1 -0.00720 0.15937 A2 0.00099 0.00096 0.07420 A3 0.00046 -0.00109 -0.03528 0.01991 A4 0.00156 -0.00084 -0.03343 0.01779 0.01748 A5 0.02783 -0.00523 0.00295 -0.00070 -0.00002 A6 0.00008 0.00002 0.00050 -0.00061 0.00011 D1 0.00311 -0.00009 -0.00911 0.00399 0.00398 D2 -0.00309 0.00006 0.00896 -0.00380 -0.00403 D3 0.00337 0.00037 0.00295 -0.00289 -0.00218 A5 A6 D1 D2 D3 A5 0.01762 A6 0.00005 0.00108 D1 0.00137 -0.00015 0.00245 D2 -0.00139 0.00008 -0.00234 0.00239 D3 0.00200 -0.00004 0.00119 -0.00119 0.00266 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00011 0.00034 0.00044 0.00146 Eigenvalues --- 0.10606 0.15433 0.31110 0.52826 0.54587 Eigenvalues --- 0.557501000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.93863938D-06 EMin= 5.88490280D-05 Quartic linear search produced a step of 0.00538. Iteration 1 RMS(Cart)= 0.03807125 RMS(Int)= 0.00134247 Iteration 2 RMS(Cart)= 0.00102996 RMS(Int)= 0.00051916 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00051916 Iteration 1 RMS(Cart)= 0.00027990 RMS(Int)= 0.00015603 Iteration 2 RMS(Cart)= 0.00008429 RMS(Int)= 0.00017166 Iteration 3 RMS(Cart)= 0.00002539 RMS(Int)= 0.00018171 Iteration 4 RMS(Cart)= 0.00000765 RMS(Int)= 0.00018513 Iteration 5 RMS(Cart)= 0.00000230 RMS(Int)= 0.00018618 Iteration 6 RMS(Cart)= 0.00000069 RMS(Int)= 0.00018651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.48798 -0.00027 -0.00000 0.00000 -0.00000 10.48798 R2 1.81994 -0.00000 -0.00000 0.00002 0.00002 1.81996 R3 1.82122 -0.00017 -0.00013 -0.00097 0.00037 1.82159 R4 1.82031 -0.00016 0.00000 -0.00030 -0.00030 1.82001 R5 1.82032 -0.00017 0.00000 -0.00032 -0.00032 1.82001 R6 8.78422 -0.00007 0.00005 0.04224 0.04385 8.82807 A1 1.83222 -0.00002 0.00000 -0.00037 -0.00037 1.83185 A2 1.83725 -0.00010 0.00000 -0.00073 -0.00079 1.83646 A3 2.18319 0.00005 -0.00002 0.00870 0.00861 2.19180 A4 2.18487 0.00005 -0.00000 0.00062 0.00056 2.18542 A5 2.74565 -0.00007 0.00012 -0.07043 -0.06923 2.67642 A6 3.12560 0.00001 -0.00009 0.01656 0.01647 3.14207 D1 1.74756 0.00001 -0.00003 -0.02338 -0.02340 1.72416 D2 -1.77622 -0.00001 -0.00011 0.01863 0.01850 -1.75773 D3 2.74262 -0.00001 -0.00004 0.02294 0.02294 2.76557 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.099789 0.001800 NO RMS Displacement 0.037620 0.001200 NO Predicted change in Energy=-6.185310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.224662 -0.368633 -1.537127 2 8 0 0.222517 0.359999 3.946632 3 1 0 0.981226 0.130275 4.493592 4 1 0 -0.305446 0.958901 4.485283 5 1 0 -0.712955 -1.154678 -1.270247 6 1 0 0.037278 0.053874 -0.711258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.550000 0.000000 3 H 6.170304 0.963108 0.000000 4 H 6.167520 0.963106 1.530430 0.000000 5 H 0.963079 5.512276 6.143549 6.144868 0.000000 6 H 0.963943 4.671613 5.290305 5.285884 1.528370 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.8199066 1.8016190 1.8007965 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7919731667 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.012194 -0.010111 -0.009053 Rot= 0.999999 0.000764 -0.001178 -0.000625 Ang= 0.18 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920191267 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0032 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 0.000127168 0.000204718 0.000590889 2 8 -0.000032660 -0.000056429 -0.000370548 3 1 0.000014295 -0.000000215 0.000015979 4 1 -0.000008655 0.000012819 0.000017614 5 1 -0.000004094 -0.000005497 0.000014469 6 1 -0.000096055 -0.000155396 -0.000268403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590889 RMS 0.000190827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336487 RMS 0.000121635 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.11D-07 DEPred=-6.19D-07 R= 8.26D-01 Trust test= 8.26D-01 RLast= 9.21D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07017 R2 -0.01475 0.55586 R3 0.10892 -0.00425 0.27887 R4 -0.00251 0.00074 -0.00751 0.53792 R5 -0.00330 -0.00163 -0.00799 -0.01016 0.53317 R6 -0.04259 0.00172 -0.10520 0.00189 0.00193 A1 0.01239 0.02364 0.02279 0.00325 0.00414 A2 -0.00111 -0.00012 -0.00598 0.02186 0.02176 A3 -0.00002 -0.00041 0.00294 -0.01116 -0.01112 A4 -0.00094 0.00001 0.00018 -0.00927 -0.00897 A5 -0.02642 0.00114 -0.06566 0.00191 0.00199 A6 0.00026 0.00007 0.00054 0.00085 0.00091 D1 -0.00329 0.00074 -0.00796 -0.00184 -0.00197 D2 0.00326 -0.00073 0.00792 0.00185 0.00198 D3 -0.00376 0.00107 -0.01035 0.00243 0.00223 R6 A1 A2 A3 A4 R6 0.04599 A1 -0.00721 0.15934 A2 0.00233 0.00059 0.07259 A3 -0.00014 -0.00092 -0.03455 0.01958 A4 0.00094 -0.00067 -0.03263 0.01743 0.01708 A5 0.02872 -0.00531 0.00371 -0.00105 -0.00036 A6 -0.00012 0.00008 0.00077 -0.00073 -0.00003 D1 0.00303 -0.00006 -0.00890 0.00389 0.00388 D2 -0.00301 0.00003 0.00882 -0.00373 -0.00396 D3 0.00357 0.00032 0.00280 -0.00282 -0.00210 A5 A6 D1 D2 D3 A5 0.01850 A6 -0.00005 0.00104 D1 0.00134 -0.00018 0.00243 D2 -0.00134 0.00011 -0.00232 0.00238 D3 0.00212 -0.00001 0.00121 -0.00121 0.00265 ITU= 0 1 0 Eigenvalues --- 0.00006 0.00012 0.00036 0.00043 0.00142 Eigenvalues --- 0.10405 0.15444 0.32298 0.52902 0.54582 Eigenvalues --- 0.557541000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.94D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.69849 0.68541 -0.13841 0.13600 -0.04646 A6 A5 R6 A2 R5 1 -0.04407 0.01959 -0.01333 -0.00058 -0.00031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.66204907D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.41576 0.58424 Iteration 1 RMS(Cart)= 0.02185212 RMS(Int)= 0.00043567 Iteration 2 RMS(Cart)= 0.00035804 RMS(Int)= 0.00013592 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013592 Iteration 1 RMS(Cart)= 0.00007211 RMS(Int)= 0.00004144 Iteration 2 RMS(Cart)= 0.00002206 RMS(Int)= 0.00004563 Iteration 3 RMS(Cart)= 0.00000675 RMS(Int)= 0.00004836 Iteration 4 RMS(Cart)= 0.00000206 RMS(Int)= 0.00004931 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.00004961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.48798 -0.00033 0.00000 0.00000 0.00000 10.48798 R2 1.81996 0.00001 -0.00001 0.00000 -0.00001 1.81995 R3 1.82159 -0.00034 -0.00021 -0.00039 -0.00100 1.82059 R4 1.82001 0.00002 0.00018 -0.00014 0.00003 1.82004 R5 1.82001 0.00002 0.00018 -0.00015 0.00003 1.82004 R6 8.82807 -0.00001 -0.02562 0.00096 -0.02507 8.80299 A1 1.83185 -0.00002 0.00022 -0.00005 0.00016 1.83201 A2 1.83646 -0.00001 0.00046 -0.00056 -0.00011 1.83635 A3 2.19180 0.00000 -0.00503 -0.00063 -0.00567 2.18612 A4 2.18542 0.00001 -0.00033 -0.00098 -0.00132 2.18411 A5 2.67642 -0.00000 0.04045 -0.00086 0.03933 2.71574 A6 3.14207 0.00000 -0.00962 0.01057 0.00095 3.14302 D1 1.72416 0.00001 0.01367 0.01300 0.02665 1.75081 D2 -1.75773 -0.00000 -0.01081 0.00615 -0.00464 -1.76237 D3 2.76557 0.00001 -0.01340 -0.00569 -0.01911 2.74645 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.056860 0.001800 NO RMS Displacement 0.021890 0.001200 NO Predicted change in Energy=-2.722668D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.218352 -0.361129 -1.533994 2 8 0 0.220357 0.356974 3.951840 3 1 0 0.986520 0.139145 4.493275 4 1 0 -0.304014 0.961692 4.487524 5 1 0 -0.716428 -1.151596 -1.300336 6 1 0 0.029876 0.034652 -0.691434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.550000 0.000000 3 H 6.166844 0.963124 0.000000 4 H 6.165701 0.963123 1.530391 0.000000 5 H 0.963076 5.544250 6.175110 6.175387 0.000000 6 H 0.963414 4.658344 5.273262 5.271859 1.528043 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.9791342 1.8010531 1.8001906 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7927936128 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.005533 0.006222 0.005532 Rot= 1.000000 -0.000657 0.000561 0.000141 Ang= -0.10 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920191380 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0032 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 -0.000033509 -0.000054751 0.000151432 2 8 -0.000027053 -0.000047948 -0.000343934 3 1 0.000006655 -0.000002576 0.000002236 4 1 -0.000006929 0.000005327 0.000002703 5 1 -0.000000672 -0.000000246 -0.000004860 6 1 0.000061509 0.000100194 0.000192422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343934 RMS 0.000105247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174820 RMS 0.000071175 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.13D-07 DEPred=-2.72D-07 R= 4.16D-01 Trust test= 4.16D-01 RLast= 5.75D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08422 R2 -0.01481 0.55583 R3 0.14536 -0.00444 0.37340 R4 0.00230 0.00094 0.00502 0.53932 R5 0.00205 -0.00144 0.00592 -0.00847 0.53517 R6 -0.05730 0.00183 -0.14332 -0.00341 -0.00393 A1 0.01422 0.02372 0.02761 0.00333 0.00432 A2 0.00106 0.00008 -0.00023 0.02187 0.02195 A3 -0.00102 -0.00050 0.00030 -0.01116 -0.01120 A4 -0.00281 -0.00007 -0.00473 -0.00965 -0.00947 A5 -0.03556 0.00121 -0.08936 -0.00126 -0.00151 A6 -0.00026 0.00005 -0.00083 0.00072 0.00075 D1 -0.00495 0.00073 -0.01227 -0.00234 -0.00254 D2 0.00490 -0.00072 0.01219 0.00238 0.00258 D3 -0.00512 0.00110 -0.01388 0.00188 0.00164 R6 A1 A2 A3 A4 R6 0.06133 A1 -0.00925 0.15929 A2 -0.00024 0.00026 0.07187 A3 0.00104 -0.00077 -0.03421 0.01942 A4 0.00302 -0.00066 -0.03251 0.01737 0.01717 A5 0.03826 -0.00657 0.00219 -0.00035 0.00090 A6 0.00046 0.00007 0.00078 -0.00074 0.00001 D1 0.00479 -0.00021 -0.00906 0.00396 0.00406 D2 -0.00475 0.00020 0.00901 -0.00382 -0.00416 D3 0.00496 0.00008 0.00247 -0.00267 -0.00187 A5 A6 D1 D2 D3 A5 0.02444 A6 0.00030 0.00105 D1 0.00243 -0.00013 0.00262 D2 -0.00241 0.00005 -0.00251 0.00257 D3 0.00300 0.00005 0.00139 -0.00137 0.00277 ITU= 0 0 1 0 Eigenvalues --- 0.00006 0.00012 0.00036 0.00043 0.00144 Eigenvalues --- 0.10337 0.15478 0.42973 0.53286 0.54581 Eigenvalues --- 0.557561000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.95D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.69819 0.68665 -0.13628 0.13431 -0.04615 A6 A5 R6 A2 R3 1 -0.04309 0.01756 -0.01150 -0.00054 0.00035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.92171497D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80417 0.35233 -0.15651 Iteration 1 RMS(Cart)= 0.01013407 RMS(Int)= 0.00008779 Iteration 2 RMS(Cart)= 0.00007271 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000609 Iteration 1 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.48798 -0.00017 -0.00000 0.00000 0.00000 10.48798 R2 1.81995 -0.00000 0.00000 0.00001 0.00001 1.81996 R3 1.82059 0.00007 0.00025 0.00011 0.00035 1.82094 R4 1.82004 0.00001 -0.00005 0.00006 0.00001 1.82005 R5 1.82004 0.00001 -0.00006 0.00007 0.00001 1.82005 R6 8.80299 -0.00017 0.01177 -0.00016 0.01161 8.81460 A1 1.83201 0.00001 -0.00009 -0.00001 -0.00010 1.83191 A2 1.83635 0.00000 -0.00010 0.00013 0.00003 1.83638 A3 2.18612 -0.00000 0.00246 -0.00069 0.00178 2.18790 A4 2.18411 -0.00000 0.00035 0.00118 0.00153 2.18564 A5 2.71574 -0.00011 -0.01854 0.00007 -0.01847 2.69727 A6 3.14302 -0.00000 0.00239 -0.00323 -0.00084 3.14218 D1 1.75081 -0.00001 -0.00888 0.00341 -0.00546 1.74535 D2 -1.76237 0.00001 0.00380 0.00533 0.00912 -1.75324 D3 2.74645 -0.00001 0.00733 0.00130 0.00864 2.75509 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.026709 0.001800 NO RMS Displacement 0.010124 0.001200 NO Predicted change in Energy=-7.005468D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.220378 -0.365190 -1.535505 2 8 0 0.221407 0.358345 3.949368 3 1 0 0.985064 0.136921 4.492892 4 1 0 -0.306024 0.958654 4.487015 5 1 0 -0.717301 -1.151601 -1.286202 6 1 0 0.035189 0.042610 -0.700692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.550000 0.000000 3 H 6.168207 0.963130 0.000000 4 H 6.166900 0.963130 1.530421 0.000000 5 H 0.963082 5.529223 6.160865 6.160549 0.000000 6 H 0.963602 4.664485 5.280575 5.279003 1.528137 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.4310905 1.8013114 1.8004844 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7925476416 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001585 -0.003520 -0.002637 Rot= 1.000000 0.000350 -0.000189 0.000039 Ang= 0.05 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920191484 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0032 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 0.000019547 0.000032124 0.000313875 2 8 -0.000027732 -0.000045295 -0.000340239 3 1 0.000000568 0.000000742 0.000001032 4 1 -0.000000040 0.000000049 0.000001168 5 1 -0.000000068 -0.000000350 -0.000000833 6 1 0.000007725 0.000012728 0.000024997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340239 RMS 0.000110395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229767 RMS 0.000071339 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.04D-07 DEPred=-7.01D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 2.59D-02 DXMaxT set to 7.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08139 R2 -0.01476 0.55571 R3 0.13698 -0.00439 0.34881 R4 0.00119 0.00091 0.00226 0.54175 R5 0.00087 -0.00150 0.00296 -0.00596 0.53776 R6 -0.05400 0.00185 -0.13367 -0.00226 -0.00268 A1 0.01382 0.02388 0.02651 0.00342 0.00445 A2 0.00070 0.00041 -0.00077 0.02373 0.02398 A3 -0.00083 -0.00066 0.00060 -0.01200 -0.01211 A4 -0.00239 -0.00022 -0.00377 -0.01053 -0.01043 A5 -0.03329 0.00124 -0.08258 -0.00049 -0.00068 A6 -0.00011 0.00002 -0.00046 0.00045 0.00046 D1 -0.00449 0.00068 -0.01106 -0.00252 -0.00274 D2 0.00451 -0.00069 0.01110 0.00252 0.00273 D3 -0.00474 0.00112 -0.01276 0.00209 0.00187 R6 A1 A2 A3 A4 R6 0.05751 A1 -0.00887 0.15911 A2 -0.00010 -0.00007 0.07225 A3 0.00095 -0.00061 -0.03437 0.01949 A4 0.00267 -0.00048 -0.03276 0.01747 0.01731 A5 0.03562 -0.00627 0.00222 -0.00038 0.00070 A6 0.00032 0.00010 0.00065 -0.00068 0.00007 D1 0.00433 -0.00011 -0.00909 0.00398 0.00406 D2 -0.00433 0.00013 0.00909 -0.00385 -0.00418 D3 0.00452 0.00011 0.00249 -0.00268 -0.00192 A5 A6 D1 D2 D3 A5 0.02253 A6 0.00021 0.00107 D1 0.00212 -0.00012 0.00257 D2 -0.00213 0.00004 -0.00248 0.00254 D3 0.00269 0.00003 0.00134 -0.00132 0.00272 ITU= 0 0 0 1 0 Eigenvalues --- 0.00006 0.00010 0.00031 0.00042 0.00148 Eigenvalues --- 0.10341 0.15448 0.40330 0.53754 0.54595 Eigenvalues --- 0.557451000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.81D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.70035 0.68510 -0.13491 0.13206 -0.04777 A6 A5 R6 A2 R5 1 -0.04197 0.01787 -0.01183 -0.00075 -0.00019 Eigenvalue 2 is 9.75D-05 Eigenvector: D3 A5 D2 D1 R6 1 0.56148 -0.49578 0.42831 -0.35608 0.32391 A3 A4 R3 A1 A2 1 0.12358 0.09214 0.00336 -0.00229 -0.00161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.24139819D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.49394 -0.30369 -0.18960 -0.00065 Iteration 1 RMS(Cart)= 0.00139930 RMS(Int)= 0.00002007 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00001999 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001999 Iteration 1 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.48798 -0.00023 0.00000 0.00000 -0.00000 10.48798 R2 1.81996 0.00000 0.00000 -0.00000 0.00000 1.81996 R3 1.82094 -0.00008 -0.00001 0.00006 0.00010 1.82104 R4 1.82005 0.00000 0.00001 -0.00001 0.00000 1.82005 R5 1.82005 0.00000 0.00001 -0.00001 0.00000 1.82005 R6 8.81460 -0.00011 0.00099 -0.00001 0.00104 8.81563 A1 1.83191 0.00000 -0.00002 0.00001 -0.00001 1.83190 A2 1.83638 -0.00000 -0.00000 -0.00001 -0.00002 1.83636 A3 2.18790 0.00000 -0.00019 -0.00030 -0.00050 2.18740 A4 2.18564 -0.00000 0.00051 0.00030 0.00080 2.18644 A5 2.69727 -0.00007 -0.00169 -0.00006 -0.00171 2.69556 A6 3.14218 0.00000 -0.00022 0.00001 -0.00022 3.14196 D1 1.74535 -0.00000 0.00236 -0.00001 0.00235 1.74770 D2 -1.75324 0.00000 0.00364 -0.00001 0.00363 -1.74961 D3 2.75509 -0.00000 0.00065 -0.00010 0.00055 2.75565 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002446 0.001800 NO RMS Displacement 0.001394 0.001200 NO Predicted change in Energy=-1.451051D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.220168 -0.365824 -1.535645 2 8 0 0.221410 0.358511 3.949138 3 1 0 0.985351 0.137473 4.492422 4 1 0 -0.306698 0.957678 4.487395 5 1 0 -0.718354 -1.150980 -1.284908 6 1 0 0.036418 0.042881 -0.701528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.549999 0.000000 3 H 6.167996 0.963131 0.000000 4 H 6.167346 0.963131 1.530409 0.000000 5 H 0.963083 5.527835 6.159567 6.159171 0.000000 6 H 0.963653 4.665033 5.280770 5.280104 1.528175 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.3805697 1.8013352 1.8005133 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7923687215 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000248 -0.000589 -0.000245 Rot= 1.000000 0.000056 0.000022 0.000055 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920191484 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0032 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 0.000034171 0.000055822 0.000356972 2 8 -0.000026875 -0.000044403 -0.000337469 3 1 0.000000971 -0.000000359 -0.000000334 4 1 -0.000001227 0.000000288 -0.000000158 5 1 0.000000290 -0.000000132 0.000000750 6 1 -0.000007331 -0.000011217 -0.000019761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356972 RMS 0.000117583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244611 RMS 0.000075842 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 3.88D-10 DEPred=-1.45D-10 R=-2.67D+00 Trust test=-2.67D+00 RLast= 4.89D-03 DXMaxT set to 3.55D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07461 R2 -0.01460 0.55554 R3 0.12136 -0.00413 0.31342 R4 0.00051 0.00018 -0.00021 0.53604 R5 0.00010 -0.00228 0.00020 -0.01191 0.53156 R6 -0.04758 0.00176 -0.11898 -0.00139 -0.00170 A1 0.01249 0.02397 0.02350 0.00306 0.00408 A2 -0.00030 0.00041 -0.00376 0.02231 0.02258 A3 -0.00040 -0.00065 0.00189 -0.01133 -0.01146 A4 -0.00171 -0.00021 -0.00187 -0.00980 -0.00971 A5 -0.02993 0.00117 -0.07521 -0.00000 -0.00012 A6 -0.00000 0.00005 -0.00016 0.00080 0.00082 D1 -0.00396 0.00066 -0.00980 -0.00233 -0.00255 D2 0.00391 -0.00070 0.00969 0.00220 0.00241 D3 -0.00424 0.00111 -0.01169 0.00203 0.00182 R6 A1 A2 A3 A4 R6 0.05144 A1 -0.00767 0.15876 A2 0.00089 -0.00057 0.07172 A3 0.00053 -0.00039 -0.03411 0.01936 A4 0.00201 -0.00021 -0.03250 0.01734 0.01717 A5 0.03251 -0.00563 0.00300 -0.00071 0.00023 A6 0.00022 0.00016 0.00076 -0.00073 0.00002 D1 0.00383 0.00003 -0.00894 0.00390 0.00398 D2 -0.00376 -0.00002 0.00892 -0.00377 -0.00408 D3 0.00405 0.00019 0.00254 -0.00270 -0.00195 A5 A6 D1 D2 D3 A5 0.02109 A6 0.00015 0.00105 D1 0.00185 -0.00014 0.00252 D2 -0.00183 0.00007 -0.00242 0.00248 D3 0.00247 0.00003 0.00130 -0.00129 0.00268 ITU= -1 0 0 0 1 0 Eigenvalues --- 0.00006 0.00011 0.00034 0.00042 0.00146 Eigenvalues --- 0.10293 0.15432 0.36266 0.52523 0.54573 Eigenvalues --- 0.557311000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.51D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.72825 0.64372 -0.14333 0.12282 -0.09347 A5 R6 A6 A2 A1 1 0.07884 -0.05228 -0.04417 -0.00066 0.00014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.02969847D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.32997 -0.77838 0.44841 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00422379 RMS(Int)= 0.00001985 Iteration 2 RMS(Cart)= 0.00001306 RMS(Int)= 0.00001269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001269 Iteration 1 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.48798 -0.00024 -0.00000 0.00000 0.00000 10.48798 R2 1.81996 0.00000 -0.00000 0.00000 -0.00000 1.81996 R3 1.82104 -0.00011 -0.00013 0.00008 -0.00008 1.82096 R4 1.82005 0.00000 -0.00000 0.00001 0.00000 1.82005 R5 1.82005 0.00000 -0.00001 0.00001 0.00000 1.82005 R6 8.81563 -0.00010 -0.00486 -0.00008 -0.00498 8.81066 A1 1.83190 -0.00000 0.00004 -0.00001 0.00003 1.83193 A2 1.83636 0.00000 -0.00002 0.00004 0.00002 1.83638 A3 2.18740 -0.00000 -0.00096 0.00027 -0.00069 2.18671 A4 2.18644 -0.00000 -0.00042 -0.00032 -0.00074 2.18571 A5 2.69556 -0.00006 0.00772 0.00000 0.00770 2.70326 A6 3.14196 0.00000 0.00030 -0.00024 0.00006 3.14202 D1 1.74770 -0.00000 0.00322 0.00010 0.00333 1.75102 D2 -1.74961 0.00000 -0.00289 0.00007 -0.00283 -1.75244 D3 2.75565 -0.00000 -0.00369 0.00004 -0.00365 2.75200 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.011141 0.001800 NO RMS Displacement 0.004222 0.001200 NO Predicted change in Energy=-2.431113D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.219149 -0.364232 -1.535027 2 8 0 0.221037 0.357877 3.950162 3 1 0 0.986099 0.138670 4.492611 4 1 0 -0.306060 0.958723 4.487539 5 1 0 -0.718347 -1.150795 -1.290803 6 1 0 0.034378 0.039495 -0.697607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.550000 0.000000 3 H 6.167492 0.963131 0.000000 4 H 6.166771 0.963131 1.530421 0.000000 5 H 0.963081 5.534099 6.165691 6.165167 0.000000 6 H 0.963610 4.662400 5.277686 5.276989 1.528159 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.6027920 1.8012296 1.8003936 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7922854353 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000868 0.001337 0.001088 Rot= 1.000000 -0.000142 0.000089 -0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920191482 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0032 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 0.000020246 0.000033669 0.000319619 2 8 -0.000027289 -0.000044820 -0.000338812 3 1 -0.000000501 0.000000754 0.000000161 4 1 0.000000522 -0.000000622 0.000000273 5 1 0.000000325 -0.000000068 -0.000000630 6 1 0.000006697 0.000011087 0.000019390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338812 RMS 0.000111004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231895 RMS 0.000071955 Search for a local minimum. Step number 7 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 1.37D-09 DEPred=-2.43D-09 R=-5.64D-01 Trust test=-5.64D-01 RLast= 1.08D-02 DXMaxT set to 1.78D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07156 R2 -0.01452 0.55553 R3 0.11354 -0.00399 0.29320 R4 -0.00022 0.00035 -0.00190 0.53764 R5 -0.00064 -0.00211 -0.00156 -0.01028 0.53323 R6 -0.04421 0.00172 -0.11033 -0.00068 -0.00095 A1 0.01201 0.02401 0.02239 0.00288 0.00388 A2 -0.00006 0.00053 -0.00284 0.02259 0.02291 A3 -0.00047 -0.00071 0.00156 -0.01146 -0.01160 A4 -0.00166 -0.00026 -0.00190 -0.00994 -0.00987 A5 -0.02822 0.00120 -0.07066 0.00040 0.00029 A6 0.00007 0.00003 -0.00000 0.00066 0.00067 D1 -0.00377 0.00065 -0.00936 -0.00234 -0.00256 D2 0.00361 -0.00068 0.00895 0.00227 0.00248 D3 -0.00397 0.00111 -0.01097 0.00209 0.00188 R6 A1 A2 A3 A4 R6 0.04773 A1 -0.00718 0.15867 A2 0.00050 -0.00074 0.07132 A3 0.00067 -0.00031 -0.03392 0.01927 A4 0.00202 -0.00011 -0.03236 0.01728 0.01713 A5 0.03060 -0.00541 0.00259 -0.00055 0.00034 A6 0.00016 0.00019 0.00075 -0.00073 0.00003 D1 0.00365 0.00008 -0.00895 0.00391 0.00398 D2 -0.00345 -0.00008 0.00896 -0.00379 -0.00409 D3 0.00375 0.00021 0.00245 -0.00266 -0.00193 A5 A6 D1 D2 D3 A5 0.02008 A6 0.00013 0.00106 D1 0.00179 -0.00014 0.00252 D2 -0.00167 0.00006 -0.00241 0.00246 D3 0.00230 0.00003 0.00129 -0.00126 0.00265 ITU= -1 -1 0 0 0 1 0 Eigenvalues --- 0.00006 0.00010 0.00031 0.00042 0.00147 Eigenvalues --- 0.10235 0.15417 0.33833 0.52853 0.54577 Eigenvalues --- 0.557291000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.85D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.71508 0.66544 -0.13809 0.12665 -0.06982 A5 A6 R6 R3 A2 1 0.05166 -0.04458 -0.03458 0.00099 -0.00074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.14378488D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.16831 0.79990 0.03180 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00348324 RMS(Int)= 0.00001038 Iteration 2 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.48798 -0.00023 -0.00000 0.00000 -0.00000 10.48798 R2 1.81996 -0.00000 0.00000 -0.00000 0.00000 1.81996 R3 1.82096 -0.00008 0.00007 -0.00003 0.00004 1.82100 R4 1.82005 -0.00000 -0.00000 0.00000 -0.00000 1.82005 R5 1.82005 -0.00000 -0.00000 0.00000 -0.00000 1.82005 R6 8.81066 -0.00011 0.00411 0.00002 0.00412 8.81478 A1 1.83193 0.00000 -0.00003 -0.00000 -0.00003 1.83191 A2 1.83638 -0.00000 -0.00001 0.00001 -0.00001 1.83637 A3 2.18671 0.00000 0.00059 0.00003 0.00062 2.18733 A4 2.18571 -0.00000 0.00059 -0.00004 0.00055 2.18625 A5 2.70326 -0.00007 -0.00635 0.00001 -0.00634 2.69692 A6 3.14202 0.00000 -0.00005 -0.00001 -0.00005 3.14197 D1 1.75102 -0.00000 -0.00284 0.00002 -0.00283 1.74820 D2 -1.75244 0.00000 0.00224 0.00000 0.00224 -1.75020 D3 2.75200 -0.00000 0.00302 0.00000 0.00302 2.75501 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.009187 0.001800 NO RMS Displacement 0.003482 0.001200 NO Predicted change in Energy=-2.820966D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.220003 -0.365531 -1.535534 2 8 0 0.221359 0.358389 3.949322 3 1 0 0.985470 0.137663 4.492494 4 1 0 -0.306576 0.957885 4.487383 5 1 0 -0.718323 -1.150967 -1.285942 6 1 0 0.036031 0.042299 -0.700847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.550000 0.000000 3 H 6.167940 0.963131 0.000000 4 H 6.167208 0.963131 1.530416 0.000000 5 H 0.963082 5.528936 6.160665 6.160200 0.000000 6 H 0.963630 4.664582 5.280276 5.279527 1.528159 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.4191186 1.8013163 1.8004918 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7924235586 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000726 -0.001092 -0.000893 Rot= 1.000000 0.000115 -0.000075 -0.000002 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920191485 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0032 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 0.000027187 0.000044749 0.000337235 2 8 -0.000027163 -0.000044563 -0.000338128 3 1 0.000000127 0.000000341 -0.000000014 4 1 -0.000000131 -0.000000282 0.000000112 5 1 0.000000248 -0.000000209 -0.000000024 6 1 -0.000000269 -0.000000036 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338128 RMS 0.000113902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237808 RMS 0.000073581 Search for a local minimum. Step number 8 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.03D-09 DEPred=-2.82D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.95D-03 DXMaxT set to 1.78D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07650 R2 -0.01480 0.55542 R3 0.12616 -0.00481 0.32542 R4 0.00041 -0.00020 -0.00075 0.53476 R5 0.00009 -0.00271 -0.00021 -0.01327 0.53013 R6 -0.04960 0.00202 -0.12404 -0.00159 -0.00197 A1 0.01288 0.02398 0.02469 0.00285 0.00386 A2 0.00022 0.00048 -0.00219 0.02174 0.02205 A3 -0.00063 -0.00068 0.00117 -0.01105 -0.01119 A4 -0.00206 -0.00022 -0.00288 -0.00962 -0.00955 A5 -0.03147 0.00138 -0.07894 -0.00018 -0.00037 A6 -0.00006 0.00005 -0.00032 0.00074 0.00075 D1 -0.00429 0.00068 -0.01067 -0.00234 -0.00257 D2 0.00407 -0.00071 0.01010 0.00223 0.00245 D3 -0.00438 0.00113 -0.01203 0.00197 0.00176 R6 A1 A2 A3 A4 R6 0.05353 A1 -0.00818 0.15880 A2 0.00005 -0.00087 0.07075 A3 0.00091 -0.00027 -0.03365 0.01914 A4 0.00251 -0.00010 -0.03213 0.01717 0.01705 A5 0.03410 -0.00602 0.00227 -0.00039 0.00066 A6 0.00032 0.00018 0.00078 -0.00074 0.00003 D1 0.00422 -0.00001 -0.00892 0.00390 0.00400 D2 -0.00397 -0.00003 0.00892 -0.00377 -0.00410 D3 0.00419 0.00012 0.00239 -0.00263 -0.00188 A5 A6 D1 D2 D3 A5 0.02219 A6 0.00023 0.00107 D1 0.00214 -0.00013 0.00257 D2 -0.00199 0.00005 -0.00245 0.00249 D3 0.00256 0.00004 0.00134 -0.00131 0.00268 ITU= 0 -1 -1 0 0 0 1 0 Eigenvalues --- 0.00006 0.00010 0.00031 0.00042 0.00148 Eigenvalues --- 0.10176 0.15427 0.37747 0.52232 0.54572 Eigenvalues --- 0.557261000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.70D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.71203 0.66939 -0.13940 0.12914 -0.06688 A6 A5 R6 R3 A2 1 -0.04708 0.03798 -0.02605 0.00103 -0.00059 Eigenvalue 2 is 1.00D-04 Eigenvector: D3 A5 D2 D1 R6 1 0.55663 -0.49714 0.45189 -0.32912 0.32761 A3 A4 A6 A1 A2 1 0.11553 0.09892 0.00372 -0.00220 -0.00153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-9.28963949D-11. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.44428 0.55572 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00195251 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.48798 -0.00024 0.00000 0.00000 0.00000 10.48798 R2 1.81996 0.00000 -0.00000 0.00000 -0.00000 1.81996 R3 1.82100 -0.00010 -0.00002 0.00002 -0.00000 1.82099 R4 1.82005 -0.00000 0.00000 -0.00000 -0.00000 1.82005 R5 1.82005 -0.00000 0.00000 -0.00000 -0.00000 1.82005 R6 8.81478 -0.00010 -0.00229 -0.00005 -0.00234 8.81244 A1 1.83191 0.00000 0.00002 -0.00000 0.00002 1.83192 A2 1.83637 -0.00000 0.00000 -0.00001 -0.00000 1.83637 A3 2.18733 0.00000 -0.00035 -0.00000 -0.00035 2.18699 A4 2.18625 -0.00000 -0.00030 0.00004 -0.00027 2.18599 A5 2.69692 -0.00007 0.00353 0.00004 0.00356 2.70048 A6 3.14197 0.00000 0.00003 0.00001 0.00003 3.14200 D1 1.74820 -0.00000 0.00157 0.00008 0.00165 1.74984 D2 -1.75020 0.00000 -0.00124 0.00016 -0.00109 -1.75129 D3 2.75501 -0.00000 -0.00168 0.00007 -0.00161 2.75341 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.005162 0.001800 NO RMS Displacement 0.001953 0.001200 NO Predicted change in Energy=-5.212938D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.55 -DE/DX = -0.0002 ! ! R2 R(1,5) 0.9631 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.6646 -DE/DX = -0.0001 ! ! A1 A(5,1,6) 104.9605 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2162 -DE/DX = 0.0 ! ! A3 A(3,2,6) 125.325 -DE/DX = 0.0 ! ! A4 A(4,2,6) 125.2632 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 154.5219 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0215 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 100.1644 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -100.2793 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 157.8507 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01420936 RMS(Int)= 0.00807608 Iteration 2 RMS(Cart)= 0.00007325 RMS(Int)= 0.00807599 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00807599 Iteration 1 RMS(Cart)= 0.00431086 RMS(Int)= 0.00246141 Iteration 2 RMS(Cart)= 0.00131232 RMS(Int)= 0.00270985 Iteration 3 RMS(Cart)= 0.00040006 RMS(Int)= 0.00287155 Iteration 4 RMS(Cart)= 0.00012201 RMS(Int)= 0.00292721 Iteration 5 RMS(Cart)= 0.00003722 RMS(Int)= 0.00294474 Iteration 6 RMS(Cart)= 0.00001135 RMS(Int)= 0.00295013 Iteration 7 RMS(Cart)= 0.00000346 RMS(Int)= 0.00295178 Iteration 8 RMS(Cart)= 0.00000106 RMS(Int)= 0.00295228 Iteration 9 RMS(Cart)= 0.00000032 RMS(Int)= 0.00295244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.220189 -0.365995 -1.550657 2 8 0 0.223174 0.361428 3.963932 3 1 0 0.988279 0.142029 4.506241 4 1 0 -0.303972 0.962185 4.501361 5 1 0 -0.720803 -1.154823 -1.316839 6 1 0 0.031470 0.034915 -0.697163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.580000 0.000000 3 H 6.197135 0.963131 0.000000 4 H 6.196612 0.963131 1.530553 0.000000 5 H 0.963086 5.574643 6.205726 6.205394 0.000000 6 H 0.975968 4.676447 5.291726 5.291219 1.537982 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.8805052 1.7821195 1.7812814 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6850617214 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001221 0.001858 -0.000339 Rot= 1.000000 -0.000031 0.000029 0.000007 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920031048 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 0.003287708 0.005233633 0.010214850 2 8 -0.000031744 -0.000052138 -0.000356771 3 1 -0.000012911 0.000014118 0.000010817 4 1 0.000017778 -0.000006098 0.000010968 5 1 -0.000011457 -0.000016788 0.000384449 6 1 -0.003249374 -0.005172727 -0.010264313 ------------------------------------------------------------------- Cartesian Forces: Max 0.010264313 RMS 0.003982566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008811951 RMS 0.002669669 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 0.07650 R2 -0.01480 0.55542 R3 0.12616 -0.00481 0.32542 R4 0.00041 -0.00020 -0.00075 0.53476 R5 0.00009 -0.00271 -0.00021 -0.01327 0.53013 R6 -0.04960 0.00202 -0.12404 -0.00159 -0.00197 A1 0.01288 0.02398 0.02469 0.00285 0.00386 A2 0.00022 0.00048 -0.00219 0.02174 0.02205 A3 -0.00063 -0.00068 0.00117 -0.01105 -0.01119 A4 -0.00206 -0.00022 -0.00288 -0.00962 -0.00955 A5 -0.03147 0.00138 -0.07894 -0.00018 -0.00037 A6 -0.00006 0.00005 -0.00032 0.00074 0.00075 D1 -0.00429 0.00068 -0.01067 -0.00234 -0.00257 D2 0.00407 -0.00071 0.01010 0.00223 0.00245 D3 -0.00438 0.00113 -0.01203 0.00197 0.00176 R6 A1 A2 A3 A4 R6 0.05353 A1 -0.00818 0.15880 A2 0.00005 -0.00087 0.07075 A3 0.00091 -0.00027 -0.03365 0.01914 A4 0.00251 -0.00010 -0.03213 0.01717 0.01705 A5 0.03410 -0.00602 0.00227 -0.00039 0.00066 A6 0.00032 0.00018 0.00078 -0.00074 0.00003 D1 0.00422 -0.00001 -0.00892 0.00390 0.00400 D2 -0.00397 -0.00003 0.00892 -0.00377 -0.00410 D3 0.00419 0.00012 0.00239 -0.00263 -0.00188 A5 A6 D1 D2 D3 A5 0.02219 A6 0.00023 0.00107 D1 0.00214 -0.00013 0.00257 D2 -0.00199 0.00005 -0.00245 0.00249 D3 0.00256 0.00004 0.00134 -0.00131 0.00268 ITU= 0 Eigenvalues --- 0.00006 0.00010 0.00031 0.00042 0.00148 Eigenvalues --- 0.10176 0.15427 0.37617 0.52232 0.54572 Eigenvalues --- 0.557261000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.39164530D-04 EMin= 5.69988326D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04541264 RMS(Int)= 0.00182868 Iteration 2 RMS(Cart)= 0.00159514 RMS(Int)= 0.00057406 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00057405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057405 Iteration 1 RMS(Cart)= 0.00031365 RMS(Int)= 0.00016972 Iteration 2 RMS(Cart)= 0.00009290 RMS(Int)= 0.00018658 Iteration 3 RMS(Cart)= 0.00002752 RMS(Int)= 0.00019722 Iteration 4 RMS(Cart)= 0.00000815 RMS(Int)= 0.00020077 Iteration 5 RMS(Cart)= 0.00000242 RMS(Int)= 0.00020186 Iteration 6 RMS(Cart)= 0.00000072 RMS(Int)= 0.00020218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.54467 -0.00366 0.00000 0.00000 -0.00000 10.54467 R2 1.81997 0.00011 0.00000 0.00002 0.00002 1.81998 R3 1.84431 -0.00881 0.00000 -0.02001 -0.01844 1.82587 R4 1.82005 -0.00001 0.00000 0.00004 0.00004 1.82009 R5 1.82005 -0.00001 0.00000 0.00008 0.00008 1.82013 R6 8.83720 0.00331 0.00000 0.06935 0.07106 8.90827 A1 1.83193 -0.00067 0.00000 -0.00052 -0.00052 1.83141 A2 1.83660 0.00005 0.00000 0.00039 0.00039 1.83699 A3 2.18693 -0.00001 0.00000 0.01216 0.01212 2.19904 A4 2.18620 0.00008 0.00000 -0.00606 -0.00606 2.18014 A5 2.71623 0.00206 0.00000 -0.07902 -0.07777 2.63846 A6 3.14199 -0.00000 0.00000 -0.00708 -0.00707 3.13492 D1 1.75064 0.00027 0.00000 -0.04843 -0.04830 1.70234 D2 -1.75209 -0.00027 0.00000 -0.01105 -0.01119 -1.76327 D3 2.75434 0.00031 0.00000 0.01948 0.01965 2.77399 Item Value Threshold Converged? Maximum Force 0.007303 0.000450 NO RMS Force 0.002502 0.000300 NO Maximum Displacement 0.115946 0.001800 NO RMS Displacement 0.044868 0.001200 NO Predicted change in Energy=-1.207261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.231566 -0.379321 -1.554399 2 8 0 0.225369 0.361746 3.957263 3 1 0 0.977658 0.124060 4.509738 4 1 0 -0.303652 0.961579 4.493956 5 1 0 -0.709239 -1.160364 -1.255482 6 1 0 0.039389 0.072037 -0.744200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.580000 0.000000 3 H 6.203981 0.963152 0.000000 4 H 6.195629 0.963173 1.530831 0.000000 5 H 0.963095 5.510266 6.142730 6.141920 0.000000 6 H 0.966211 4.714051 5.337314 5.324213 1.529923 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.3589883 1.7831902 1.7823591 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7315715893 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.010598 -0.012850 -0.006883 Rot= 0.999999 0.000854 -0.000910 -0.000287 Ang= 0.15 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920165153 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0032 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 0.000789799 0.001330802 0.002416614 2 8 -0.000047550 -0.000036113 -0.000358078 3 1 -0.000051142 0.000042064 0.000017044 4 1 0.000070856 -0.000045953 0.000013043 5 1 -0.000008768 -0.000018360 0.000061709 6 1 -0.000753195 -0.001272440 -0.002150332 ------------------------------------------------------------------- Cartesian Forces: Max 0.002416614 RMS 0.000918730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002051987 RMS 0.000616089 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= -1.34D-04 DEPred=-1.21D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.9876D-01 3.6145D-01 Trust test= 1.11D+00 RLast= 1.20D-01 DXMaxT set to 2.99D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06643 R2 -0.01423 0.55540 R3 0.09786 -0.00329 0.24675 R4 -0.00023 -0.00019 -0.00235 0.53476 R5 -0.00084 -0.00268 -0.00251 -0.01326 0.53014 R6 -0.03886 0.00143 -0.09405 -0.00095 -0.00104 A1 0.01149 0.02407 0.02061 0.00271 0.00367 A2 -0.00046 0.00049 -0.00381 0.02176 0.02209 A3 -0.00024 -0.00069 0.00212 -0.01106 -0.01120 A4 -0.00111 -0.00026 -0.00043 -0.00961 -0.00954 A5 -0.02316 0.00097 -0.05622 0.00020 0.00019 A6 0.00019 0.00005 0.00031 0.00073 0.00074 D1 -0.00296 0.00062 -0.00710 -0.00229 -0.00250 D2 0.00299 -0.00066 0.00716 0.00218 0.00238 D3 -0.00326 0.00108 -0.00895 0.00203 0.00184 R6 A1 A2 A3 A4 R6 0.04212 A1 -0.00666 0.15866 A2 0.00071 -0.00102 0.07080 A3 0.00052 -0.00018 -0.03366 0.01915 A4 0.00155 0.00008 -0.03214 0.01717 0.01702 A5 0.02538 -0.00474 0.00263 -0.00061 0.00004 A6 0.00006 0.00024 0.00077 -0.00074 0.00002 D1 0.00284 0.00021 -0.00889 0.00387 0.00391 D2 -0.00284 -0.00019 0.00887 -0.00374 -0.00402 D3 0.00301 0.00029 0.00244 -0.00266 -0.00197 A5 A6 D1 D2 D3 A5 0.01579 A6 0.00008 0.00107 D1 0.00116 -0.00015 0.00242 D2 -0.00116 0.00007 -0.00233 0.00239 D3 0.00169 0.00002 0.00121 -0.00119 0.00256 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00011 0.00033 0.00042 0.00148 Eigenvalues --- 0.10174 0.15363 0.28903 0.52236 0.54573 Eigenvalues --- 0.557181000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.70589052D-05 EMin= 5.73002068D-05 Quartic linear search produced a step of 0.27849. Iteration 1 RMS(Cart)= 0.07333043 RMS(Int)= 0.03131115 Iteration 2 RMS(Cart)= 0.02775724 RMS(Int)= 0.00105755 Iteration 3 RMS(Cart)= 0.00059183 RMS(Int)= 0.00080863 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00080863 Iteration 1 RMS(Cart)= 0.00014529 RMS(Int)= 0.00007997 Iteration 2 RMS(Cart)= 0.00004349 RMS(Int)= 0.00008796 Iteration 3 RMS(Cart)= 0.00001302 RMS(Int)= 0.00009306 Iteration 4 RMS(Cart)= 0.00000390 RMS(Int)= 0.00009478 Iteration 5 RMS(Cart)= 0.00000117 RMS(Int)= 0.00009531 Iteration 6 RMS(Cart)= 0.00000035 RMS(Int)= 0.00009547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.54467 -0.00094 -0.00000 0.00000 0.00000 10.54467 R2 1.81998 0.00004 0.00000 -0.00005 -0.00004 1.81994 R3 1.82587 -0.00205 -0.00513 -0.00204 -0.00648 1.81939 R4 1.82009 -0.00004 0.00001 -0.00021 -0.00020 1.81989 R5 1.82013 -0.00006 0.00002 -0.00025 -0.00022 1.81991 R6 8.90827 0.00060 0.01979 -0.03148 -0.01087 8.89740 A1 1.83141 -0.00010 -0.00015 0.00069 0.00055 1.83195 A2 1.83699 -0.00005 0.00011 -0.00159 -0.00286 1.83413 A3 2.19904 0.00002 0.00337 0.07577 0.07797 2.27701 A4 2.18014 0.00006 -0.00169 -0.04030 -0.04336 2.13678 A5 2.63846 0.00046 -0.02166 0.04439 0.02355 2.66201 A6 3.13492 0.00002 -0.00197 0.03675 0.03470 3.16962 D1 1.70234 0.00007 -0.01345 -0.31962 -0.33414 1.36821 D2 -1.76327 -0.00007 -0.00312 -0.21873 -0.22081 -1.98408 D3 2.77399 0.00007 0.00547 0.10780 0.11226 2.88625 Item Value Threshold Converged? Maximum Force 0.001692 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.183301 0.001800 NO RMS Displacement 0.096356 0.001200 NO Predicted change in Energy=-3.150852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.274115 -0.354473 -1.554402 2 8 0 0.250908 0.378579 3.952265 3 1 0 0.923683 0.050512 4.558240 4 1 0 -0.255931 1.018620 4.463085 5 1 0 -0.612241 -1.211311 -1.273322 6 1 0 -0.034346 0.097810 -0.738991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.580000 0.000000 3 H 6.242045 0.963047 0.000000 4 H 6.172184 0.963054 1.528978 0.000000 5 H 0.963071 5.529877 6.161037 6.164893 0.000000 6 H 0.962780 4.708299 5.383373 5.287587 1.527504 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.3361403 1.7837552 1.7794937 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7453514092 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= 78 RedAO= T EigKep= 3.00D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.036285 0.032747 -0.003191 Rot= 0.999975 -0.001061 -0.005020 -0.004815 Ang= -0.81 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920164479 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0032 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 -0.000164390 -0.000359562 -0.000362817 2 8 -0.000027994 -0.000029125 -0.000183360 3 1 0.000184549 -0.000148712 -0.000062319 4 1 -0.000190171 0.000133277 -0.000078500 5 1 -0.000017925 -0.000000146 -0.000013803 6 1 0.000215931 0.000404268 0.000700799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700799 RMS 0.000252216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529690 RMS 0.000195087 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 6.75D-07 DEPred=-3.15D-06 R=-2.14D-01 Trust test=-2.14D-01 RLast= 4.28D-01 DXMaxT set to 1.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07129 R2 -0.01419 0.55539 R3 0.11654 -0.00342 0.31130 R4 0.00393 -0.00032 0.00918 0.53555 R5 0.00353 -0.00282 0.00963 -0.01239 0.53110 R6 -0.04389 0.00140 -0.11313 -0.00510 -0.00540 A1 0.01238 0.02407 0.02384 0.00336 0.00435 A2 0.00677 0.00025 0.01605 0.02304 0.02351 A3 -0.00406 -0.00057 -0.00836 -0.01173 -0.01195 A4 -0.00508 -0.00013 -0.01146 -0.01040 -0.01041 A5 -0.02921 0.00105 -0.07598 -0.00283 -0.00303 A6 0.00025 0.00004 0.00042 0.00072 0.00073 D1 -0.00460 0.00066 -0.01185 -0.00274 -0.00299 D2 0.00438 -0.00069 0.01141 0.00270 0.00293 D3 -0.00392 0.00108 -0.01130 0.00157 0.00136 R6 A1 A2 A3 A4 R6 0.04733 A1 -0.00757 0.15881 A2 -0.00649 0.00010 0.07287 A3 0.00432 -0.00078 -0.03475 0.01972 A4 0.00550 -0.00054 -0.03342 0.01784 0.01780 A5 0.03152 -0.00575 -0.00257 0.00213 0.00295 A6 0.00001 0.00024 0.00074 -0.00072 0.00004 D1 0.00448 -0.00005 -0.00964 0.00427 0.00435 D2 -0.00424 0.00003 0.00974 -0.00420 -0.00452 D3 0.00368 0.00017 0.00165 -0.00224 -0.00153 A5 A6 D1 D2 D3 A5 0.02164 A6 0.00006 0.00107 D1 0.00246 -0.00014 0.00265 D2 -0.00237 0.00007 -0.00256 0.00262 D3 0.00242 0.00002 0.00139 -0.00136 0.00265 ITU= -1 1 0 Eigenvalues --- 0.00004 0.00011 0.00041 0.00050 0.00149 Eigenvalues --- 0.10262 0.15439 0.35850 0.52652 0.54576 Eigenvalues --- 0.557231000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.76D-05 Eigenvector: D1 D2 D3 A5 A3 1 0.77753 0.50611 -0.21538 0.19040 -0.15906 R6 A4 A6 A2 R3 1 -0.13604 0.10067 -0.05179 0.00566 -0.00056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.12627195D-05. DidBck=T Rises=T En-DIIS coefs: 0.49041 0.50959 Iteration 1 RMS(Cart)= 0.07545106 RMS(Int)= 0.03003191 Iteration 2 RMS(Cart)= 0.02492687 RMS(Int)= 0.00214374 Iteration 3 RMS(Cart)= 0.00055418 RMS(Int)= 0.00203565 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00203565 Iteration 1 RMS(Cart)= 0.00042725 RMS(Int)= 0.00025345 Iteration 2 RMS(Cart)= 0.00013257 RMS(Int)= 0.00027926 Iteration 3 RMS(Cart)= 0.00004114 RMS(Int)= 0.00029638 Iteration 4 RMS(Cart)= 0.00001277 RMS(Int)= 0.00030239 Iteration 5 RMS(Cart)= 0.00000396 RMS(Int)= 0.00030432 Iteration 6 RMS(Cart)= 0.00000123 RMS(Int)= 0.00030492 Iteration 7 RMS(Cart)= 0.00000038 RMS(Int)= 0.00030511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.54467 0.00000 -0.00000 0.00000 -0.00000 10.54467 R2 1.81994 0.00000 0.00002 -0.00002 -0.00000 1.81994 R3 1.81939 0.00053 0.00330 -0.00225 0.00339 1.82278 R4 1.81989 0.00014 0.00010 0.00012 0.00022 1.82012 R5 1.81991 0.00015 0.00011 0.00012 0.00023 1.82014 R6 8.89740 -0.00033 0.00554 -0.07276 -0.06466 8.83274 A1 1.83195 0.00003 -0.00028 0.00046 0.00018 1.83213 A2 1.83413 0.00024 0.00146 0.00595 0.00341 1.83755 A3 2.27701 -0.00013 -0.03973 -0.03576 -0.07889 2.19812 A4 2.13678 -0.00012 0.02210 -0.00159 0.01680 2.15357 A5 2.66201 -0.00022 -0.01200 0.10531 0.09525 2.75726 A6 3.16962 0.00001 -0.01768 0.00023 -0.01751 3.15211 D1 1.36821 -0.00002 0.17027 0.15481 0.32299 1.69120 D2 -1.98408 0.00005 0.11252 -0.01228 0.10232 -1.88176 D3 2.88625 -0.00003 -0.05721 -0.11663 -0.17477 2.71148 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.142616 0.001800 NO RMS Displacement 0.095576 0.001200 NO Predicted change in Energy=-9.304332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.227469 -0.347419 -1.544004 2 8 0 0.217514 0.349620 3.974376 3 1 0 0.977738 0.125289 4.521569 4 1 0 -0.280263 0.997377 4.484609 5 1 0 -0.687710 -1.170004 -1.346426 6 1 0 -0.001852 0.024875 -0.683249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.580000 0.000000 3 H 6.202189 0.963163 0.000000 4 H 6.177009 0.963176 1.531165 0.000000 5 H 0.963070 5.607104 6.235773 6.234141 0.000000 6 H 0.964576 4.674083 5.297151 5.265931 1.529033 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.4354771 1.7819947 1.7804157 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7351296743 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.037075 -0.006309 0.021809 Rot= 0.999970 -0.001711 0.005740 0.004876 Ang= -0.89 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920169853 A.U. after 10 cycles NFock= 10 Conv=0.89D-09 -V/T= 2.0032 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 0.000262017 0.000414024 0.001146037 2 8 -0.000045083 -0.000062122 -0.000407757 3 1 -0.000089570 0.000082884 0.000035264 4 1 0.000107394 -0.000064306 0.000039062 5 1 -0.000009059 -0.000003026 0.000023327 6 1 -0.000225698 -0.000367454 -0.000835932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146037 RMS 0.000383285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771371 RMS 0.000249614 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.37D-06 DEPred=-9.30D-06 R= 5.78D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 2.5123D-01 1.2202D+00 Trust test= 5.78D-01 RLast= 4.07D-01 DXMaxT set to 2.51D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07424 R2 -0.01424 0.55535 R3 0.12237 -0.00347 0.32303 R4 0.00301 -0.00038 0.00647 0.53653 R5 0.00249 -0.00284 0.00659 -0.01122 0.53246 R6 -0.04670 0.00144 -0.11862 -0.00415 -0.00433 A1 0.01314 0.02397 0.02554 0.00268 0.00369 A2 0.00530 0.00009 0.01178 0.02461 0.02546 A3 -0.00335 -0.00047 -0.00630 -0.01244 -0.01286 A4 -0.00432 -0.00006 -0.00926 -0.01112 -0.01130 A5 -0.03010 0.00101 -0.07782 -0.00209 -0.00215 A6 0.00028 0.00001 0.00044 0.00070 0.00074 D1 -0.00444 0.00068 -0.01133 -0.00268 -0.00295 D2 0.00437 -0.00069 0.01126 0.00277 0.00302 D3 -0.00417 0.00107 -0.01186 0.00162 0.00142 R6 A1 A2 A3 A4 R6 0.05000 A1 -0.00832 0.15887 A2 -0.00498 -0.00116 0.07530 A3 0.00360 -0.00011 -0.03582 0.02017 A4 0.00473 0.00006 -0.03455 0.01833 0.01832 A5 0.03233 -0.00620 -0.00147 0.00163 0.00237 A6 -0.00003 0.00017 0.00067 -0.00067 0.00007 D1 0.00430 0.00005 -0.00952 0.00420 0.00428 D2 -0.00421 -0.00002 0.00988 -0.00426 -0.00457 D3 0.00392 0.00008 0.00170 -0.00226 -0.00156 A5 A6 D1 D2 D3 A5 0.02189 A6 0.00004 0.00105 D1 0.00231 -0.00012 0.00258 D2 -0.00229 0.00007 -0.00254 0.00262 D3 0.00252 0.00001 0.00139 -0.00136 0.00267 ITU= 1 -1 1 0 Eigenvalues --- 0.00004 0.00015 0.00042 0.00070 0.00147 Eigenvalues --- 0.10617 0.15432 0.36462 0.52849 0.54575 Eigenvalues --- 0.557191000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.40D-05 Eigenvector: D1 D2 A3 A4 A6 1 0.70439 0.67420 -0.14041 0.13512 -0.06573 D3 A5 R6 A2 R3 1 -0.06292 0.04701 -0.02866 -0.00328 0.00119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.70786426D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53218 -0.24378 0.71160 Iteration 1 RMS(Cart)= 0.04509880 RMS(Int)= 0.00201206 Iteration 2 RMS(Cart)= 0.00169222 RMS(Int)= 0.00068492 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00068492 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068492 Iteration 1 RMS(Cart)= 0.00032700 RMS(Int)= 0.00018713 Iteration 2 RMS(Cart)= 0.00009981 RMS(Int)= 0.00020601 Iteration 3 RMS(Cart)= 0.00003046 RMS(Int)= 0.00021832 Iteration 4 RMS(Cart)= 0.00000930 RMS(Int)= 0.00022256 Iteration 5 RMS(Cart)= 0.00000284 RMS(Int)= 0.00022390 Iteration 6 RMS(Cart)= 0.00000087 RMS(Int)= 0.00022431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.54467 -0.00051 -0.00000 0.00000 0.00000 10.54467 R2 1.81994 0.00001 0.00003 -0.00000 0.00003 1.81997 R3 1.82278 -0.00077 0.00303 -0.00382 -0.00259 1.82019 R4 1.82012 -0.00007 0.00004 -0.00008 -0.00004 1.82008 R5 1.82014 -0.00008 0.00005 -0.00011 -0.00006 1.82008 R6 8.83274 0.00018 0.03798 -0.00530 0.03080 8.86354 A1 1.83213 -0.00004 -0.00047 0.00033 -0.00014 1.83199 A2 1.83755 -0.00012 0.00044 -0.00051 -0.00069 1.83685 A3 2.19812 0.00006 -0.01858 -0.00109 -0.02013 2.17800 A4 2.15357 0.00007 0.02300 0.00759 0.03001 2.18358 A5 2.75726 0.00007 -0.06131 0.01566 -0.04675 2.71051 A6 3.15211 -0.00001 -0.01650 0.00485 -0.01165 3.14046 D1 1.69120 0.00004 0.08667 0.00405 0.09022 1.78141 D2 -1.88176 -0.00003 0.10926 0.01670 0.12645 -1.75531 D3 2.71148 0.00002 0.00188 0.01213 0.01362 2.72510 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.073072 0.001800 NO RMS Displacement 0.045484 0.001200 NO Predicted change in Energy=-2.754586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.215350 -0.367639 -1.548095 2 8 0 0.217055 0.355246 3.967961 3 1 0 0.989319 0.145833 4.504055 4 1 0 -0.303519 0.965381 4.501236 5 1 0 -0.726363 -1.148678 -1.310652 6 1 0 0.036816 0.029596 -0.707630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.580001 0.000000 3 H 6.192204 0.963142 0.000000 4 H 6.195089 0.963143 1.530718 0.000000 5 H 0.963086 5.569163 6.199204 6.198878 0.000000 6 H 0.963206 4.690382 5.299286 5.303188 1.527877 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.2017590 1.7822272 1.7814077 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7432435354 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.013452 -0.018951 -0.006911 Rot= 0.999995 0.001853 0.001154 0.002336 Ang= 0.37 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920171957 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0032 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 -0.000096677 -0.000146704 -0.000011292 2 8 -0.000030688 -0.000049291 -0.000369755 3 1 -0.000037887 0.000028611 0.000019864 4 1 0.000042887 -0.000022215 0.000018894 5 1 0.000003408 0.000002834 -0.000017257 6 1 0.000118957 0.000186766 0.000359546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369755 RMS 0.000140445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221325 RMS 0.000095092 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.10D-06 DEPred=-2.75D-06 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 4.2252D-01 5.0998D-01 Trust test= 7.64D-01 RLast= 1.70D-01 DXMaxT set to 4.23D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08310 R2 -0.01489 0.55538 R3 0.14564 -0.00522 0.38424 R4 0.00282 -0.00041 0.00615 0.53689 R5 0.00227 -0.00286 0.00628 -0.01078 0.53297 R6 -0.05571 0.00209 -0.14227 -0.00394 -0.00409 A1 0.01494 0.02382 0.03011 0.00248 0.00349 A2 0.00357 0.00012 0.00763 0.02527 0.02624 A3 -0.00252 -0.00047 -0.00428 -0.01275 -0.01323 A4 -0.00378 -0.00006 -0.00804 -0.01145 -0.01169 A5 -0.03583 0.00144 -0.09291 -0.00202 -0.00211 A6 0.00038 -0.00000 0.00067 0.00068 0.00073 D1 -0.00529 0.00075 -0.01363 -0.00273 -0.00301 D2 0.00503 -0.00075 0.01302 0.00282 0.00308 D3 -0.00511 0.00114 -0.01432 0.00163 0.00143 R6 A1 A2 A3 A4 R6 0.05914 A1 -0.01015 0.15921 A2 -0.00323 -0.00177 0.07658 A3 0.00275 0.00020 -0.03642 0.02045 A4 0.00417 0.00030 -0.03514 0.01861 0.01860 A5 0.03814 -0.00729 -0.00048 0.00114 0.00209 A6 -0.00012 0.00017 0.00064 -0.00065 0.00008 D1 0.00517 -0.00010 -0.00948 0.00417 0.00429 D2 -0.00488 0.00008 0.00986 -0.00425 -0.00459 D3 0.00487 -0.00009 0.00185 -0.00233 -0.00159 A5 A6 D1 D2 D3 A5 0.02563 A6 -0.00000 0.00104 D1 0.00288 -0.00013 0.00268 D2 -0.00273 0.00007 -0.00261 0.00268 D3 0.00312 0.00000 0.00149 -0.00143 0.00276 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00004 0.00015 0.00041 0.00072 0.00146 Eigenvalues --- 0.10845 0.15449 0.43766 0.53016 0.54576 Eigenvalues --- 0.557361000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.43D-05 Eigenvector: D1 D2 A3 A4 A6 1 0.70454 0.67431 -0.14198 0.13785 -0.06191 D3 A5 R6 A2 R3 1 -0.06000 0.04012 -0.02682 -0.00287 0.00124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.95202696D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50985 -0.48051 0.22945 -0.25879 Iteration 1 RMS(Cart)= 0.01122133 RMS(Int)= 0.00038309 Iteration 2 RMS(Cart)= 0.00011346 RMS(Int)= 0.00035781 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00035781 Iteration 1 RMS(Cart)= 0.00011646 RMS(Int)= 0.00006584 Iteration 2 RMS(Cart)= 0.00003533 RMS(Int)= 0.00007247 Iteration 3 RMS(Cart)= 0.00001072 RMS(Int)= 0.00007676 Iteration 4 RMS(Cart)= 0.00000325 RMS(Int)= 0.00007823 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00007869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.54467 -0.00011 0.00000 0.00000 -0.00000 10.54467 R2 1.81997 -0.00001 0.00000 -0.00001 -0.00000 1.81997 R3 1.82019 0.00021 -0.00290 0.00278 0.00053 1.82073 R4 1.82008 -0.00003 -0.00007 0.00002 -0.00005 1.82003 R5 1.82008 -0.00003 -0.00008 0.00003 -0.00005 1.82003 R6 8.86354 -0.00022 0.01099 -0.00241 0.00924 8.87278 A1 1.83199 0.00003 0.00008 -0.00011 -0.00003 1.83196 A2 1.83685 -0.00006 -0.00099 0.00007 -0.00048 1.83637 A3 2.17800 0.00003 0.00760 0.00191 0.00978 2.18778 A4 2.18358 0.00002 0.00457 -0.00187 0.00312 2.18670 A5 2.71051 -0.00014 -0.01495 -0.00032 -0.01495 2.69556 A6 3.14046 0.00000 0.00253 -0.00047 0.00206 3.14252 D1 1.78141 -0.00001 -0.03100 0.00065 -0.02982 1.75160 D2 -1.75531 0.00001 0.01033 0.00121 0.01101 -1.74429 D3 2.72510 -0.00001 0.03087 0.00085 0.03224 2.75733 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.022152 0.001800 NO RMS Displacement 0.011146 0.001200 NO Predicted change in Energy=-2.148775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.219628 -0.370253 -1.550351 2 8 0 0.222340 0.361937 3.963717 3 1 0 0.984778 0.139063 4.508337 4 1 0 -0.305058 0.962697 4.500869 5 1 0 -0.723767 -1.151382 -1.298929 6 1 0 0.039293 0.037674 -0.716768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.579999 0.000000 3 H 6.198201 0.963117 0.000000 4 H 6.196880 0.963117 1.530394 0.000000 5 H 0.963084 5.557041 6.189404 6.187270 0.000000 6 H 0.963486 4.695274 5.310927 5.310177 1.528079 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.3862447 1.7822049 1.7813989 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7420403653 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002477 -0.000026 -0.004305 Rot= 1.000000 0.000547 -0.000630 -0.000251 Ang= 0.10 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920172298 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0032 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 -0.000012835 -0.000017703 0.000222196 2 8 -0.000029953 -0.000049719 -0.000345252 3 1 0.000010488 -0.000002715 0.000007312 4 1 -0.000007181 0.000008453 0.000007899 5 1 0.000000924 0.000000303 -0.000005201 6 1 0.000038557 0.000061382 0.000113046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345252 RMS 0.000102966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195049 RMS 0.000066495 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.41D-07 DEPred=-2.15D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 4.97D-02 DXMaxT set to 4.23D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08068 R2 -0.01489 0.55539 R3 0.13701 -0.00509 0.35540 R4 0.00203 -0.00026 0.00536 0.53946 R5 0.00154 -0.00270 0.00576 -0.00805 0.53585 R6 -0.05344 0.00211 -0.13403 -0.00304 -0.00325 A1 0.01370 0.02383 0.02609 0.00231 0.00337 A2 0.00539 0.00017 0.01481 0.02777 0.02887 A3 -0.00339 -0.00049 -0.00773 -0.01398 -0.01453 A4 -0.00461 -0.00008 -0.01133 -0.01265 -0.01296 A5 -0.03324 0.00139 -0.08447 -0.00194 -0.00210 A6 0.00048 -0.00002 0.00094 0.00062 0.00067 D1 -0.00506 0.00073 -0.01303 -0.00304 -0.00334 D2 0.00482 -0.00074 0.01249 0.00306 0.00334 D3 -0.00458 0.00111 -0.01273 0.00146 0.00124 R6 A1 A2 A3 A4 R6 0.05703 A1 -0.00895 0.15863 A2 -0.00486 -0.00102 0.07755 A3 0.00353 -0.00014 -0.03690 0.02068 A4 0.00492 -0.00004 -0.03567 0.01888 0.01889 A5 0.03566 -0.00615 -0.00261 0.00217 0.00306 A6 -0.00022 0.00018 0.00054 -0.00060 0.00012 D1 0.00493 0.00001 -0.00996 0.00441 0.00452 D2 -0.00467 -0.00001 0.01025 -0.00444 -0.00478 D3 0.00435 0.00010 0.00133 -0.00208 -0.00136 A5 A6 D1 D2 D3 A5 0.02319 A6 -0.00007 0.00104 D1 0.00271 -0.00013 0.00271 D2 -0.00258 0.00007 -0.00263 0.00270 D3 0.00268 -0.00001 0.00147 -0.00142 0.00270 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00005 0.00011 0.00041 0.00071 0.00145 Eigenvalues --- 0.10811 0.15446 0.40920 0.53595 0.54585 Eigenvalues --- 0.557341000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.50D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.73627 0.62693 -0.15440 0.12674 -0.11714 A5 A6 R6 A2 R3 1 0.07089 -0.06281 -0.04762 -0.00172 0.00063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.08893533D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80029 0.21674 -0.05993 0.03490 0.00800 Iteration 1 RMS(Cart)= 0.00169298 RMS(Int)= 0.00004598 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00004592 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004592 Iteration 1 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.54467 -0.00020 0.00000 0.00000 0.00000 10.54467 R2 1.81997 -0.00000 0.00000 -0.00000 -0.00000 1.81996 R3 1.82073 0.00000 -0.00024 0.00040 0.00020 1.82092 R4 1.82003 0.00001 0.00000 0.00002 0.00003 1.82005 R5 1.82003 0.00001 0.00000 0.00003 0.00003 1.82005 R6 8.87278 -0.00014 0.00154 -0.00037 0.00121 8.87399 A1 1.83196 0.00001 -0.00001 0.00001 0.00000 1.83196 A2 1.83637 -0.00000 -0.00004 -0.00007 -0.00004 1.83633 A3 2.18778 0.00000 0.00046 -0.00059 -0.00008 2.18770 A4 2.18670 -0.00000 -0.00049 0.00073 0.00031 2.18701 A5 2.69556 -0.00009 -0.00209 -0.00002 -0.00210 2.69346 A6 3.14252 -0.00000 -0.00014 -0.00045 -0.00059 3.14194 D1 1.75160 -0.00001 -0.00369 -0.00025 -0.00386 1.74774 D2 -1.74429 0.00001 -0.00267 -0.00002 -0.00276 -1.74706 D3 2.75733 -0.00001 0.00039 -0.00001 0.00046 2.75779 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003010 0.001800 NO RMS Displacement 0.001690 0.001200 NO Predicted change in Energy=-1.824121D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.220090 -0.370571 -1.550517 2 8 0 0.222101 0.362160 3.963462 3 1 0 0.984121 0.137707 4.508041 4 1 0 -0.304420 0.963369 4.500996 5 1 0 -0.722586 -1.152195 -1.297357 6 1 0 0.038832 0.039267 -0.717751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.580000 0.000000 3 H 6.197952 0.963130 0.000000 4 H 6.197364 0.963130 1.530394 0.000000 5 H 0.963084 5.555351 6.187030 6.186386 0.000000 6 H 0.963591 4.695913 5.311513 5.311037 1.528164 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.3123531 1.7822354 1.7814355 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7415226143 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000547 -0.000228 -0.000279 Rot= 1.000000 0.000033 -0.000017 -0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920172318 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0032 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 0.000018273 0.000031144 0.000307761 2 8 -0.000026072 -0.000043426 -0.000327875 3 1 0.000001596 -0.000001114 -0.000001148 4 1 -0.000002069 0.000000626 -0.000000949 5 1 0.000000626 0.000000237 -0.000000764 6 1 0.000007645 0.000012534 0.000022975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327875 RMS 0.000107197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225148 RMS 0.000069871 Search for a local minimum. Step number 7 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.02D-08 DEPred=-1.82D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.40D-03 DXMaxT set to 4.23D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07531 R2 -0.01443 0.55535 R3 0.12163 -0.00381 0.31192 R4 -0.00141 -0.00002 -0.00367 0.53823 R5 -0.00220 -0.00243 -0.00404 -0.00934 0.53449 R6 -0.04776 0.00163 -0.11779 0.00051 0.00062 A1 0.01352 0.02383 0.02529 0.00172 0.00278 A2 -0.00341 0.00066 -0.00774 0.02587 0.02688 A3 0.00113 -0.00074 0.00387 -0.01294 -0.01345 A4 -0.00005 -0.00034 0.00041 -0.01163 -0.01187 A5 -0.02929 0.00105 -0.07327 0.00035 0.00040 A6 0.00037 -0.00003 0.00066 0.00057 0.00064 D1 -0.00368 0.00064 -0.00938 -0.00261 -0.00289 D2 0.00356 -0.00065 0.00914 0.00263 0.00289 D3 -0.00396 0.00105 -0.01102 0.00179 0.00160 R6 A1 A2 A3 A4 R6 0.05101 A1 -0.00873 0.15858 A2 0.00406 -0.00295 0.07957 A3 -0.00105 0.00086 -0.03776 0.02104 A4 0.00028 0.00090 -0.03639 0.01916 0.01909 A5 0.03146 -0.00602 0.00332 -0.00088 -0.00003 A6 -0.00012 0.00008 0.00066 -0.00065 0.00006 D1 0.00350 0.00022 -0.00942 0.00411 0.00421 D2 -0.00337 -0.00021 0.00979 -0.00418 -0.00450 D3 0.00369 0.00014 0.00218 -0.00252 -0.00180 A5 A6 D1 D2 D3 A5 0.02028 A6 -0.00001 0.00103 D1 0.00176 -0.00013 0.00254 D2 -0.00171 0.00007 -0.00248 0.00256 D3 0.00224 0.00001 0.00134 -0.00129 0.00263 ITU= 0 0 1 1 -1 1 0 Eigenvalues --- 0.00005 0.00012 0.00041 0.00069 0.00143 Eigenvalues --- 0.11262 0.15378 0.35997 0.53185 0.54574 Eigenvalues --- 0.557111000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.64D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.72395 0.64711 -0.15111 0.13276 -0.09432 A6 A5 R6 A2 R3 1 -0.06284 0.05139 -0.03455 -0.00217 0.00034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.31549277D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.46280 -0.44115 -0.02031 -0.00134 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00102396 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000259 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.54467 -0.00023 0.00000 0.00000 0.00000 10.54467 R2 1.81996 -0.00000 -0.00000 -0.00000 -0.00000 1.81996 R3 1.82092 -0.00007 0.00010 -0.00004 0.00006 1.82098 R4 1.82005 0.00000 0.00001 -0.00001 -0.00000 1.82005 R5 1.82005 0.00000 0.00001 -0.00001 -0.00000 1.82005 R6 8.87399 -0.00011 0.00080 0.00018 0.00099 8.87498 A1 1.83196 0.00000 0.00000 -0.00001 -0.00001 1.83196 A2 1.83633 0.00000 -0.00003 0.00004 0.00001 1.83634 A3 2.18770 -0.00000 0.00015 0.00023 0.00037 2.18807 A4 2.18701 -0.00000 0.00025 -0.00034 -0.00009 2.18692 A5 2.69346 -0.00007 -0.00136 -0.00022 -0.00157 2.69189 A6 3.14194 -0.00000 -0.00024 0.00027 0.00003 3.14196 D1 1.74774 -0.00000 -0.00231 0.00008 -0.00223 1.74551 D2 -1.74706 0.00000 -0.00087 -0.00008 -0.00095 -1.74800 D3 2.75779 -0.00000 0.00093 -0.00010 0.00083 2.75863 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002276 0.001800 NO RMS Displacement 0.001023 0.001200 YES Predicted change in Energy=-1.146035D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.220496 -0.370776 -1.550644 2 8 0 0.222181 0.362295 3.963252 3 1 0 0.983739 0.137031 4.508142 4 1 0 -0.304261 0.963544 4.500818 5 1 0 -0.722052 -1.152572 -1.296152 6 1 0 0.038848 0.040217 -0.718541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.580000 0.000000 3 H 6.198140 0.963130 0.000000 4 H 6.197388 0.963130 1.530399 0.000000 5 H 0.963084 5.554073 6.185679 6.185253 0.000000 6 H 0.963623 4.696438 5.312289 5.311493 1.528185 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.2658018 1.7822571 1.7814598 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7414335975 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000387 -0.000143 -0.000223 Rot= 1.000000 0.000019 -0.000034 -0.000022 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920172319 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0032 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 0.000028178 0.000046606 0.000334441 2 8 -0.000026291 -0.000043749 -0.000328833 3 1 0.000001183 -0.000000506 -0.000000627 4 1 -0.000001417 0.000000386 -0.000000444 5 1 0.000000234 -0.000000187 0.000000384 6 1 -0.000001887 -0.000002549 -0.000004921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334441 RMS 0.000111950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234384 RMS 0.000072499 Search for a local minimum. Step number 8 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.24D-09 DEPred=-1.15D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.19D-03 DXMaxT set to 4.23D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08417 R2 -0.01537 0.55543 R3 0.14282 -0.00604 0.36203 R4 -0.00198 0.00016 -0.00580 0.53837 R5 -0.00294 -0.00222 -0.00666 -0.00923 0.53454 R6 -0.05698 0.00259 -0.13991 0.00116 0.00144 A1 0.01590 0.02358 0.03108 0.00176 0.00283 A2 -0.00617 0.00104 -0.01504 0.02499 0.02592 A3 0.00239 -0.00092 0.00725 -0.01247 -0.01295 A4 0.00110 -0.00051 0.00350 -0.01114 -0.01134 A5 -0.03462 0.00159 -0.08575 0.00110 0.00129 A6 0.00040 -0.00004 0.00075 0.00059 0.00067 D1 -0.00422 0.00068 -0.01059 -0.00242 -0.00267 D2 0.00382 -0.00068 0.00968 0.00247 0.00271 D3 -0.00455 0.00111 -0.01236 0.00187 0.00170 R6 A1 A2 A3 A4 R6 0.06060 A1 -0.01117 0.15906 A2 0.00686 -0.00348 0.07959 A3 -0.00234 0.00111 -0.03772 0.02098 A4 -0.00088 0.00109 -0.03633 0.01911 0.01903 A5 0.03702 -0.00752 0.00545 -0.00188 -0.00095 A6 -0.00015 0.00005 0.00072 -0.00067 0.00002 D1 0.00406 0.00005 -0.00916 0.00398 0.00409 D2 -0.00366 -0.00011 0.00958 -0.00408 -0.00441 D3 0.00432 -0.00006 0.00248 -0.00266 -0.00194 A5 A6 D1 D2 D3 A5 0.02334 A6 -0.00005 0.00102 D1 0.00203 -0.00014 0.00257 D2 -0.00181 0.00008 -0.00248 0.00255 D3 0.00256 0.00000 0.00136 -0.00129 0.00266 ITU= 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00005 0.00012 0.00041 0.00058 0.00141 Eigenvalues --- 0.11225 0.15357 0.42126 0.53246 0.54573 Eigenvalues --- 0.557241000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.78D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.71858 0.65524 -0.14731 0.13356 -0.08215 A6 A5 R6 A2 R3 1 -0.06064 0.05430 -0.03717 -0.00230 0.00093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.42330172D-10. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.80272 0.19728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015086 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 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 10.54467 -0.00023 -0.00000 0.00000 0.00000 10.54467 R2 1.81996 0.00000 0.00000 0.00000 0.00000 1.81996 R3 1.82098 -0.00010 -0.00001 0.00000 -0.00001 1.82098 R4 1.82005 0.00000 0.00000 0.00000 0.00000 1.82005 R5 1.82005 0.00000 0.00000 0.00000 0.00000 1.82005 R6 8.87498 -0.00010 -0.00020 0.00012 -0.00007 8.87491 A1 1.83196 -0.00000 0.00000 -0.00000 -0.00000 1.83196 A2 1.83634 0.00000 -0.00000 0.00001 0.00001 1.83635 A3 2.18807 -0.00000 -0.00007 -0.00009 -0.00017 2.18790 A4 2.18692 -0.00000 0.00002 -0.00003 -0.00002 2.18691 A5 2.69189 -0.00007 0.00031 -0.00019 0.00012 2.69201 A6 3.14196 0.00000 -0.00001 -0.00006 -0.00006 3.14190 D1 1.74551 -0.00000 0.00044 0.00013 0.00057 1.74608 D2 -1.74800 0.00000 0.00019 -0.00019 0.00000 -1.74800 D3 2.75863 -0.00000 -0.00016 -0.00031 -0.00047 2.75815 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-1.280678D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.58 -DE/DX = -0.0002 ! ! R2 R(1,5) 0.9631 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.6964 -DE/DX = -0.0001 ! ! A1 A(5,1,6) 104.9634 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2147 -DE/DX = 0.0 ! ! A3 A(3,2,6) 125.3671 -DE/DX = 0.0 ! ! A4 A(4,2,6) 125.3015 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 154.2341 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0213 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 100.0101 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -100.1533 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 158.0576 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01428662 RMS(Int)= 0.00806218 Iteration 2 RMS(Cart)= 0.00007391 RMS(Int)= 0.00806209 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00806209 Iteration 1 RMS(Cart)= 0.00431940 RMS(Int)= 0.00244880 Iteration 2 RMS(Cart)= 0.00131042 RMS(Int)= 0.00269551 Iteration 3 RMS(Cart)= 0.00039812 RMS(Int)= 0.00285551 Iteration 4 RMS(Cart)= 0.00012101 RMS(Int)= 0.00291038 Iteration 5 RMS(Cart)= 0.00003678 RMS(Int)= 0.00292759 Iteration 6 RMS(Cart)= 0.00001118 RMS(Int)= 0.00293287 Iteration 7 RMS(Cart)= 0.00000340 RMS(Int)= 0.00293448 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00293497 Iteration 9 RMS(Cart)= 0.00000031 RMS(Int)= 0.00293512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.221044 -0.371900 -1.566006 2 8 0 0.224088 0.365515 3.977474 3 1 0 0.986276 0.140942 4.521769 4 1 0 -0.301919 0.967419 4.514735 5 1 0 -0.724598 -1.156561 -1.324594 6 1 0 0.035155 0.034323 -0.716502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.610000 0.000000 3 H 6.227490 0.963131 0.000000 4 H 6.227017 0.963131 1.530542 0.000000 5 H 0.963088 5.597200 6.228207 6.227979 0.000000 6 H 0.975864 4.709437 5.324987 5.324485 1.537922 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.6121448 1.7634080 1.7626038 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6351360741 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000900 0.001282 -0.000754 Rot= 1.000000 0.000021 0.000000 0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920014345 A.U. after 8 cycles NFock= 8 Conv=0.50D-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 0.003319775 0.005257517 0.010089060 2 8 -0.000030912 -0.000051146 -0.000347965 3 1 -0.000012679 0.000013935 0.000010446 4 1 0.000017420 -0.000006151 0.000010654 5 1 -0.000010097 -0.000013529 0.000381896 6 1 -0.003283506 -0.005200626 -0.010144091 ------------------------------------------------------------------- Cartesian Forces: Max 0.010144091 RMS 0.003954278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008777225 RMS 0.002654874 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 0.08417 R2 -0.01537 0.55543 R3 0.14282 -0.00604 0.36203 R4 -0.00198 0.00016 -0.00580 0.53837 R5 -0.00294 -0.00222 -0.00666 -0.00923 0.53454 R6 -0.05698 0.00259 -0.13991 0.00116 0.00144 A1 0.01590 0.02358 0.03108 0.00176 0.00283 A2 -0.00617 0.00104 -0.01504 0.02499 0.02592 A3 0.00239 -0.00092 0.00725 -0.01247 -0.01295 A4 0.00110 -0.00051 0.00350 -0.01114 -0.01134 A5 -0.03462 0.00159 -0.08575 0.00110 0.00129 A6 0.00040 -0.00004 0.00075 0.00059 0.00067 D1 -0.00422 0.00068 -0.01059 -0.00242 -0.00267 D2 0.00382 -0.00068 0.00968 0.00247 0.00271 D3 -0.00455 0.00111 -0.01236 0.00187 0.00170 R6 A1 A2 A3 A4 R6 0.06060 A1 -0.01117 0.15906 A2 0.00686 -0.00348 0.07959 A3 -0.00234 0.00111 -0.03772 0.02098 A4 -0.00088 0.00109 -0.03633 0.01911 0.01903 A5 0.03702 -0.00752 0.00545 -0.00188 -0.00095 A6 -0.00015 0.00005 0.00072 -0.00067 0.00002 D1 0.00406 0.00005 -0.00916 0.00398 0.00409 D2 -0.00366 -0.00011 0.00958 -0.00408 -0.00441 D3 0.00432 -0.00006 0.00248 -0.00266 -0.00194 A5 A6 D1 D2 D3 A5 0.02334 A6 -0.00005 0.00102 D1 0.00203 -0.00014 0.00257 D2 -0.00181 0.00008 -0.00248 0.00255 D3 0.00256 0.00000 0.00136 -0.00129 0.00266 ITU= 0 Eigenvalues --- 0.00005 0.00012 0.00041 0.00058 0.00141 Eigenvalues --- 0.11225 0.15356 0.42015 0.53245 0.54573 Eigenvalues --- 0.557231000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.17155201D-04 EMin= 4.78650620D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04052762 RMS(Int)= 0.00157564 Iteration 2 RMS(Cart)= 0.00112032 RMS(Int)= 0.00068326 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00068326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068326 Iteration 1 RMS(Cart)= 0.00035011 RMS(Int)= 0.00021180 Iteration 2 RMS(Cart)= 0.00010960 RMS(Int)= 0.00023347 Iteration 3 RMS(Cart)= 0.00003431 RMS(Int)= 0.00024798 Iteration 4 RMS(Cart)= 0.00001074 RMS(Int)= 0.00025312 Iteration 5 RMS(Cart)= 0.00000336 RMS(Int)= 0.00025479 Iteration 6 RMS(Cart)= 0.00000105 RMS(Int)= 0.00025531 Iteration 7 RMS(Cart)= 0.00000033 RMS(Int)= 0.00025548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.60136 -0.00361 0.00000 0.00000 -0.00000 10.60136 R2 1.81997 0.00011 0.00000 -0.00011 -0.00011 1.81987 R3 1.84412 -0.00878 0.00000 -0.01833 -0.01629 1.82782 R4 1.82005 -0.00001 0.00000 -0.00011 -0.00011 1.81994 R5 1.82005 -0.00001 0.00000 -0.00014 -0.00014 1.81991 R6 8.89955 0.00327 0.00000 -0.03211 -0.02998 8.86956 A1 1.83196 -0.00067 0.00000 0.00060 0.00060 1.83256 A2 1.83659 0.00005 0.00000 -0.00178 -0.00198 1.83461 A3 2.18784 -0.00001 0.00000 0.02118 0.02099 2.20883 A4 2.18712 0.00008 0.00000 -0.00550 -0.00568 2.18143 A5 2.70800 0.00207 0.00000 0.07563 0.07678 2.78478 A6 3.14189 -0.00000 0.00000 0.01842 0.01839 3.16028 D1 1.74688 0.00027 0.00000 -0.04827 -0.04831 1.69857 D2 -1.74881 -0.00027 0.00000 -0.02265 -0.02260 -1.77141 D3 2.75909 0.00031 0.00000 0.04050 0.04051 2.79961 Item Value Threshold Converged? Maximum Force 0.007300 0.000450 NO RMS Force 0.002493 0.000300 NO Maximum Displacement 0.106476 0.001800 NO RMS Displacement 0.041079 0.001200 NO Predicted change in Energy=-1.090616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.221782 -0.351398 -1.561172 2 8 0 0.235147 0.374978 3.982806 3 1 0 0.983093 0.138739 4.541618 4 1 0 -0.295539 0.977238 4.514910 5 1 0 -0.711757 -1.160640 -1.380939 6 1 0 0.008796 0.000820 -0.690349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.610000 0.000000 3 H 6.239872 0.963070 0.000000 4 H 6.220087 0.963057 1.529278 0.000000 5 H 0.963032 5.659020 6.295839 6.285284 0.000000 6 H 0.967242 4.693571 5.323698 5.304784 1.531372 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 231.0483373 1.7615739 1.7604326 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6693274446 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.002276 0.024181 0.006746 Rot= 0.999998 -0.000880 -0.000911 -0.001376 Ang= -0.21 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920137741 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0032 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 0.000951982 0.001444096 0.003390441 2 8 -0.000012409 -0.000045880 -0.000213750 3 1 0.000148089 -0.000106485 -0.000057416 4 1 -0.000166093 0.000100685 -0.000054804 5 1 -0.000019650 -0.000026944 0.000129924 6 1 -0.000901921 -0.001365473 -0.003194395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390441 RMS 0.001236306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002650854 RMS 0.000819289 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= -1.23D-04 DEPred=-1.09D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 7.1058D-01 3.3353D-01 Trust test= 1.13D+00 RLast= 1.11D-01 DXMaxT set to 4.23D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06328 R2 -0.01439 0.55539 R3 0.09399 -0.00368 0.24928 R4 -0.00059 0.00013 -0.00207 0.53845 R5 -0.00134 -0.00226 -0.00234 -0.00914 0.53465 R6 -0.03546 0.00160 -0.08944 -0.00022 -0.00016 A1 0.01183 0.02377 0.02157 0.00202 0.00315 A2 -0.00315 0.00096 -0.00709 0.02510 0.02605 A3 0.00105 -0.00089 0.00368 -0.01254 -0.01302 A4 0.00022 -0.00050 0.00097 -0.01125 -0.01147 A5 -0.02354 0.00103 -0.06058 0.00011 0.00014 A6 -0.00003 -0.00003 -0.00039 0.00057 0.00065 D1 -0.00288 0.00061 -0.00760 -0.00256 -0.00283 D2 0.00277 -0.00062 0.00741 0.00261 0.00287 D3 -0.00327 0.00104 -0.00955 0.00172 0.00153 R6 A1 A2 A3 A4 R6 0.03843 A1 -0.00698 0.15826 A2 0.00385 -0.00289 0.07974 A3 -0.00100 0.00085 -0.03781 0.02103 A4 -0.00003 0.00092 -0.03651 0.01920 0.01916 A5 0.02553 -0.00536 0.00338 -0.00094 -0.00024 A6 0.00028 -0.00004 0.00070 -0.00066 0.00005 D1 0.00267 0.00031 -0.00944 0.00411 0.00419 D2 -0.00255 -0.00032 0.00986 -0.00421 -0.00452 D3 0.00298 0.00019 0.00218 -0.00252 -0.00182 A5 A6 D1 D2 D3 A5 0.01785 A6 0.00025 0.00102 D1 0.00139 -0.00010 0.00249 D2 -0.00135 0.00004 -0.00244 0.00252 D3 0.00198 0.00005 0.00130 -0.00126 0.00261 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00013 0.00042 0.00068 0.00143 Eigenvalues --- 0.11307 0.15289 0.28012 0.53182 0.54573 Eigenvalues --- 0.557101000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.76239031D-05 EMin= 4.83772708D-05 Quartic linear search produced a step of 0.38640. Iteration 1 RMS(Cart)= 0.11987641 RMS(Int)= 0.09369039 Iteration 2 RMS(Cart)= 0.06825980 RMS(Int)= 0.02254699 Iteration 3 RMS(Cart)= 0.01831133 RMS(Int)= 0.00498681 Iteration 4 RMS(Cart)= 0.00028192 RMS(Int)= 0.00497599 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00497599 Iteration 1 RMS(Cart)= 0.00179768 RMS(Int)= 0.00095570 Iteration 2 RMS(Cart)= 0.00052749 RMS(Int)= 0.00105017 Iteration 3 RMS(Cart)= 0.00015488 RMS(Int)= 0.00110925 Iteration 4 RMS(Cart)= 0.00004548 RMS(Int)= 0.00112877 Iteration 5 RMS(Cart)= 0.00001336 RMS(Int)= 0.00113467 Iteration 6 RMS(Cart)= 0.00000392 RMS(Int)= 0.00113642 Iteration 7 RMS(Cart)= 0.00000115 RMS(Int)= 0.00113693 Iteration 8 RMS(Cart)= 0.00000034 RMS(Int)= 0.00113708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.60136 -0.00131 -0.00000 0.00000 0.00000 10.60136 R2 1.81987 0.00006 -0.00004 0.00011 0.00006 1.81993 R3 1.82782 -0.00265 -0.00630 -0.01002 -0.00785 1.81997 R4 1.81994 0.00011 -0.00004 0.00003 -0.00002 1.81992 R5 1.81991 0.00012 -0.00005 0.00009 0.00004 1.81995 R6 8.86956 0.00098 -0.01159 0.11902 0.11713 8.98669 A1 1.83256 -0.00022 0.00023 -0.00062 -0.00035 1.83221 A2 1.83461 0.00021 -0.00076 -0.00022 -0.00715 1.82746 A3 2.20883 -0.00010 0.00811 0.13817 0.14029 2.34912 A4 2.18143 -0.00008 -0.00220 -0.07494 -0.08360 2.09784 A5 2.78478 0.00046 0.02967 -0.20330 -0.16508 2.61970 A6 3.16028 -0.00003 0.00710 0.04169 0.04775 3.20803 D1 1.69857 0.00005 -0.01867 -0.55211 -0.57580 1.12277 D2 -1.77141 -0.00005 -0.00873 -0.28203 -0.28596 -2.05737 D3 2.79961 0.00007 0.01565 0.21010 0.21995 3.01955 Item Value Threshold Converged? Maximum Force 0.002078 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.279070 0.001800 NO RMS Displacement 0.175777 0.001200 NO Predicted change in Energy=-2.557263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.312430 -0.359175 -1.570850 2 8 0 0.289355 0.396015 3.955418 3 1 0 0.876589 0.009236 4.613482 4 1 0 -0.234647 1.039877 4.443657 5 1 0 -0.564079 -1.233455 -1.254938 6 1 0 -0.056830 0.127239 -0.779894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.610000 0.000000 3 H 6.308364 0.963062 0.000000 4 H 6.175572 0.963076 1.525092 0.000000 5 H 0.963065 5.525517 6.169130 6.144148 0.000000 6 H 0.963089 4.755552 5.474824 5.305659 1.527893 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 227.3372499 1.7660691 1.7601029 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6944996428 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= 78 RedAO= T EigKep= 2.96D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.073542 0.002403 -0.023810 Rot= 0.999932 0.001198 -0.009967 -0.006014 Ang= 1.34 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920129455 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0031 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 -0.000068186 -0.000182157 -0.000131246 2 8 -0.000030724 0.000103994 0.000508306 3 1 0.000535869 -0.000557429 -0.000340116 4 1 -0.000544126 0.000409932 -0.000477859 5 1 -0.000016029 0.000005597 0.000026094 6 1 0.000123196 0.000220062 0.000414820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557429 RMS 0.000330645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941650 RMS 0.000336526 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= 8.29D-06 DEPred=-2.56D-05 R=-3.24D-01 Trust test=-3.24D-01 RLast= 7.29D-01 DXMaxT set to 2.11D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06767 R2 -0.01445 0.55538 R3 0.10287 -0.00372 0.26641 R4 0.00350 -0.00005 0.00796 0.53870 R5 0.00293 -0.00245 0.00815 -0.00894 0.53479 R6 -0.04005 0.00167 -0.09889 -0.00421 -0.00432 A1 0.01188 0.02379 0.02136 0.00270 0.00386 A2 0.00982 0.00040 0.02458 0.02614 0.02695 A3 -0.00564 -0.00060 -0.01261 -0.01311 -0.01353 A4 -0.00645 -0.00021 -0.01533 -0.01176 -0.01190 A5 -0.02478 0.00101 -0.06260 -0.00207 -0.00214 A6 0.00030 -0.00004 0.00039 0.00064 0.00072 D1 -0.00389 0.00065 -0.01006 -0.00263 -0.00289 D2 0.00366 -0.00065 0.00951 0.00281 0.00306 D3 -0.00317 0.00102 -0.00915 0.00142 0.00121 R6 A1 A2 A3 A4 R6 0.04322 A1 -0.00708 0.15815 A2 -0.00882 -0.00080 0.08380 A3 0.00553 -0.00022 -0.04001 0.02223 A4 0.00649 -0.00016 -0.03853 0.02030 0.02015 A5 0.02692 -0.00519 -0.00346 0.00257 0.00328 A6 -0.00004 0.00001 0.00095 -0.00079 -0.00007 D1 0.00366 0.00015 -0.00974 0.00427 0.00434 D2 -0.00343 -0.00020 0.01054 -0.00457 -0.00487 D3 0.00290 0.00027 0.00126 -0.00205 -0.00134 A5 A6 D1 D2 D3 A5 0.01790 A6 0.00009 0.00103 D1 0.00192 -0.00012 0.00251 D2 -0.00178 0.00007 -0.00249 0.00259 D3 0.00184 0.00003 0.00137 -0.00130 0.00257 ITU= -1 1 0 Eigenvalues --- 0.00003 0.00030 0.00047 0.00083 0.00144 Eigenvalues --- 0.11265 0.15420 0.31486 0.53382 0.54581 Eigenvalues --- 0.557151000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.50D-05 Eigenvector: D2 D1 A4 A3 A6 1 0.70758 0.67508 0.14691 -0.13700 -0.05549 A2 D3 R6 A5 R3 1 -0.00892 -0.00659 -0.00621 0.00251 0.00117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.71726761D-05. DidBck=T Rises=T En-DIIS coefs: 0.45781 0.54219 Iteration 1 RMS(Cart)= 0.06443889 RMS(Int)= 0.05223546 Iteration 2 RMS(Cart)= 0.04193030 RMS(Int)= 0.00408149 Iteration 3 RMS(Cart)= 0.00166847 RMS(Int)= 0.00356911 Iteration 4 RMS(Cart)= 0.00000190 RMS(Int)= 0.00356911 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00356911 Iteration 1 RMS(Cart)= 0.00071243 RMS(Int)= 0.00038911 Iteration 2 RMS(Cart)= 0.00021229 RMS(Int)= 0.00042787 Iteration 3 RMS(Cart)= 0.00006324 RMS(Int)= 0.00045249 Iteration 4 RMS(Cart)= 0.00001884 RMS(Int)= 0.00046075 Iteration 5 RMS(Cart)= 0.00000561 RMS(Int)= 0.00046329 Iteration 6 RMS(Cart)= 0.00000167 RMS(Int)= 0.00046405 Iteration 7 RMS(Cart)= 0.00000050 RMS(Int)= 0.00046428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.60136 -0.00009 -0.00000 0.00000 0.00000 10.60136 R2 1.81993 0.00001 -0.00003 0.00002 -0.00001 1.81992 R3 1.81997 0.00028 0.00425 -0.00263 -0.00225 1.81773 R4 1.81992 0.00032 0.00001 0.00016 0.00016 1.82009 R5 1.81995 0.00033 -0.00002 0.00017 0.00015 1.82010 R6 8.98669 -0.00022 -0.06350 0.04523 -0.02214 8.96455 A1 1.83221 -0.00004 0.00019 -0.00034 -0.00015 1.83206 A2 1.82746 0.00094 0.00388 0.01514 0.01261 1.84007 A3 2.34912 -0.00049 -0.07606 -0.03890 -0.11994 2.22918 A4 2.09784 -0.00045 0.04533 0.00656 0.04577 2.14361 A5 2.61970 -0.00015 0.08950 -0.05805 0.02970 2.64941 A6 3.20803 0.00000 -0.02589 -0.03489 -0.06098 3.14705 D1 1.12277 -0.00000 0.31219 0.08836 0.39553 1.51830 D2 -2.05737 0.00004 0.15505 -0.06649 0.09347 -1.96390 D3 3.01955 -0.00001 -0.11925 -0.12209 -0.24538 2.77417 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.157774 0.001800 NO RMS Displacement 0.094679 0.001200 NO Predicted change in Energy=-2.849222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.255585 -0.367714 -1.566508 2 8 0 0.226062 0.362522 3.974871 3 1 0 0.945782 0.074071 4.546232 4 1 0 -0.257606 1.021152 4.484709 5 1 0 -0.647569 -1.198539 -1.277441 6 1 0 -0.013126 0.088245 -0.754987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.610000 0.000000 3 H 6.245322 0.963149 0.000000 4 H 6.208557 0.963153 1.532609 0.000000 5 H 0.963058 5.548597 6.170371 6.187203 0.000000 6 H 0.961900 4.743838 5.387266 5.327711 1.526856 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.3753185 1.7654237 1.7622984 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7004351937 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.037320 -0.024742 0.016323 Rot= 0.999940 -0.000722 0.008491 0.006950 Ang= -1.26 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920146539 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0031 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 -0.000394212 -0.000767309 -0.001080385 2 8 -0.000092884 -0.000147731 -0.000652586 3 1 -0.000198248 0.000245946 0.000150155 4 1 0.000263674 -0.000136939 0.000183703 5 1 -0.000022206 -0.000017552 -0.000028126 6 1 0.000443876 0.000823585 0.001427240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427240 RMS 0.000554076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001189833 RMS 0.000385286 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.71D-05 DEPred=-2.85D-05 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 4.97D-01 DXNew= 3.5529D-01 1.4914D+00 Trust test= 6.00D-01 RLast= 4.97D-01 DXMaxT set to 3.55D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07308 R2 -0.01399 0.55536 R3 0.11945 -0.00264 0.31587 R4 -0.00258 -0.00009 -0.00816 0.54063 R5 -0.00308 -0.00249 -0.00781 -0.00704 0.53665 R6 -0.04590 0.00123 -0.11655 0.00201 0.00184 A1 0.01214 0.02392 0.02268 0.00177 0.00296 A2 -0.00813 0.00030 -0.02310 0.03185 0.03255 A3 0.00354 -0.00056 0.01171 -0.01595 -0.01632 A4 0.00250 -0.00019 0.00831 -0.01439 -0.01448 A5 -0.02934 0.00077 -0.07600 0.00192 0.00182 A6 0.00028 -0.00003 0.00036 0.00058 0.00066 D1 -0.00306 0.00061 -0.00808 -0.00250 -0.00276 D2 0.00344 -0.00063 0.00906 0.00254 0.00279 D3 -0.00454 0.00100 -0.01291 0.00219 0.00198 R6 A1 A2 A3 A4 R6 0.04949 A1 -0.00746 0.15797 A2 0.00952 -0.00357 0.10063 A3 -0.00383 0.00122 -0.04841 0.02641 A4 -0.00263 0.00127 -0.04629 0.02416 0.02369 A5 0.03173 -0.00565 0.00838 -0.00346 -0.00257 A6 -0.00004 -0.00001 0.00077 -0.00070 0.00002 D1 0.00284 0.00035 -0.00936 0.00406 0.00410 D2 -0.00321 -0.00025 0.00974 -0.00415 -0.00444 D3 0.00430 0.00005 0.00353 -0.00320 -0.00244 A5 A6 D1 D2 D3 A5 0.02151 A6 0.00010 0.00103 D1 0.00147 -0.00010 0.00239 D2 -0.00170 0.00006 -0.00241 0.00254 D3 0.00280 0.00002 0.00133 -0.00132 0.00278 ITU= 1 -1 1 0 Eigenvalues --- 0.00003 0.00030 0.00043 0.00081 0.00144 Eigenvalues --- 0.13744 0.15386 0.36746 0.53986 0.54622 Eigenvalues --- 0.557131000.000001000.000001000.000001000.00000 Eigenvalue 1 is 2.95D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.71088 0.65329 -0.16844 0.15194 -0.09917 A6 A2 A5 R3 R6 1 -0.08074 -0.00503 0.00473 -0.00216 -0.00184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.06453961D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98584 -0.14269 0.15685 Iteration 1 RMS(Cart)= 0.05633749 RMS(Int)= 0.00262179 Iteration 2 RMS(Cart)= 0.00236750 RMS(Int)= 0.00074078 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00074078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074078 Iteration 1 RMS(Cart)= 0.00013077 RMS(Int)= 0.00007075 Iteration 2 RMS(Cart)= 0.00003874 RMS(Int)= 0.00007777 Iteration 3 RMS(Cart)= 0.00001148 RMS(Int)= 0.00008221 Iteration 4 RMS(Cart)= 0.00000340 RMS(Int)= 0.00008369 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00008414 Iteration 6 RMS(Cart)= 0.00000030 RMS(Int)= 0.00008427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.60136 0.00024 -0.00000 0.00000 -0.00000 10.60136 R2 1.81992 0.00002 -0.00001 0.00007 0.00007 1.81998 R3 1.81773 0.00119 0.00126 0.00198 0.00253 1.82026 R4 1.82009 -0.00013 0.00000 -0.00001 -0.00001 1.82008 R5 1.82010 -0.00013 -0.00001 -0.00001 -0.00002 1.82008 R6 8.96455 -0.00056 -0.01806 0.02565 0.00689 8.97144 A1 1.83206 0.00006 0.00006 -0.00038 -0.00032 1.83174 A2 1.84007 -0.00041 0.00094 -0.00332 -0.00371 1.83636 A3 2.22918 0.00019 -0.02031 -0.01492 -0.03625 2.19292 A4 2.14361 0.00018 0.01246 0.02492 0.03611 2.17972 A5 2.64941 -0.00039 0.02547 -0.03768 -0.01250 2.63691 A6 3.14705 0.00001 -0.00663 0.00191 -0.00473 3.14231 D1 1.51830 0.00001 0.08471 0.07612 0.15976 1.67806 D2 -1.96390 0.00001 0.04353 0.10774 0.15234 -1.81157 D3 2.77417 -0.00006 -0.03102 0.01199 -0.01989 2.75428 Item Value Threshold Converged? Maximum Force 0.001095 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.106336 0.001800 NO RMS Displacement 0.056389 0.001200 NO Predicted change in Energy=-6.240380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.236633 -0.381502 -1.567902 2 8 0 0.220549 0.363099 3.973637 3 1 0 0.972236 0.114860 4.522261 4 1 0 -0.288701 0.982058 4.507678 5 1 0 -0.703839 -1.168357 -1.267695 6 1 0 0.034348 0.069580 -0.761104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.610000 0.000000 3 H 6.228790 0.963143 0.000000 4 H 6.226931 0.963143 1.530427 0.000000 5 H 0.963092 5.538178 6.162748 6.176694 0.000000 6 H 0.963238 4.747484 5.366156 5.356962 1.527757 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.0064642 1.7646045 1.7634963 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6951520013 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.018268 -0.014472 -0.001651 Rot= 0.999995 0.001133 0.001888 0.002252 Ang= 0.36 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920152645 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0032 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 -0.000063445 -0.000117499 0.000041409 2 8 -0.000013177 -0.000031480 -0.000314573 3 1 -0.000013187 0.000004390 -0.000002391 4 1 0.000002631 -0.000013268 -0.000002791 5 1 -0.000010102 -0.000006966 -0.000013192 6 1 0.000097280 0.000164823 0.000291538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314573 RMS 0.000115951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194710 RMS 0.000081661 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 DE= -6.11D-06 DEPred=-6.24D-06 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 5.9753D-01 6.8404D-01 Trust test= 9.78D-01 RLast= 2.28D-01 DXMaxT set to 5.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06919 R2 -0.01471 0.55532 R3 0.10846 -0.00456 0.28528 R4 0.00240 -0.00003 0.00444 0.53949 R5 0.00179 -0.00245 0.00446 -0.00818 0.53551 R6 -0.04194 0.00194 -0.10538 -0.00286 -0.00291 A1 0.01169 0.02381 0.02132 0.00282 0.00401 A2 0.00585 0.00045 0.01184 0.02896 0.02968 A3 -0.00345 -0.00062 -0.00581 -0.01453 -0.01491 A4 -0.00397 -0.00022 -0.00776 -0.01324 -0.01333 A5 -0.02654 0.00126 -0.06835 -0.00101 -0.00103 A6 0.00017 -0.00003 0.00010 0.00061 0.00070 D1 -0.00328 0.00067 -0.00835 -0.00284 -0.00309 D2 0.00363 -0.00069 0.00933 0.00283 0.00306 D3 -0.00354 0.00111 -0.01023 0.00163 0.00144 R6 A1 A2 A3 A4 R6 0.04546 A1 -0.00699 0.15797 A2 -0.00414 -0.00046 0.09393 A3 0.00300 -0.00031 -0.04505 0.02473 A4 0.00369 -0.00022 -0.04376 0.02288 0.02280 A5 0.02888 -0.00529 0.00045 0.00054 0.00104 A6 0.00007 -0.00006 0.00084 -0.00074 -0.00001 D1 0.00302 0.00017 -0.01056 0.00463 0.00470 D2 -0.00337 -0.00011 0.01071 -0.00462 -0.00493 D3 0.00331 0.00020 0.00203 -0.00245 -0.00178 A5 A6 D1 D2 D3 A5 0.01967 A6 0.00016 0.00104 D1 0.00143 -0.00008 0.00256 D2 -0.00169 0.00005 -0.00251 0.00261 D3 0.00214 0.00003 0.00129 -0.00128 0.00260 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00004 0.00029 0.00044 0.00089 0.00144 Eigenvalues --- 0.13190 0.15396 0.33185 0.53576 0.54589 Eigenvalues --- 0.557131000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.28D-05 Eigenvector: D1 D2 A3 A4 A6 1 0.70398 0.66534 -0.15824 0.14835 -0.09060 D3 A5 R6 R3 A2 1 -0.07411 0.02625 -0.01703 -0.00289 -0.00175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-8.20340559D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42226 -0.59236 0.04152 0.12857 Iteration 1 RMS(Cart)= 0.02843676 RMS(Int)= 0.00079258 Iteration 2 RMS(Cart)= 0.00061609 RMS(Int)= 0.00039814 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00039814 Iteration 1 RMS(Cart)= 0.00013762 RMS(Int)= 0.00007509 Iteration 2 RMS(Cart)= 0.00004097 RMS(Int)= 0.00008257 Iteration 3 RMS(Cart)= 0.00001220 RMS(Int)= 0.00008732 Iteration 4 RMS(Cart)= 0.00000363 RMS(Int)= 0.00008891 Iteration 5 RMS(Cart)= 0.00000108 RMS(Int)= 0.00008940 Iteration 6 RMS(Cart)= 0.00000032 RMS(Int)= 0.00008954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.60136 -0.00013 -0.00000 0.00000 0.00000 10.60136 R2 1.81998 0.00001 0.00002 -0.00002 0.00000 1.81998 R3 1.82026 0.00017 0.00246 -0.00200 -0.00021 1.82004 R4 1.82008 -0.00001 -0.00003 0.00001 -0.00002 1.82006 R5 1.82008 -0.00001 -0.00004 0.00001 -0.00002 1.82005 R6 8.97144 -0.00019 -0.00838 0.00062 -0.00852 8.96292 A1 1.83174 0.00003 -0.00006 0.00019 0.00012 1.83186 A2 1.83636 -0.00001 -0.00279 0.00245 0.00014 1.83649 A3 2.19292 0.00001 -0.01294 0.00201 -0.01060 2.18233 A4 2.17972 -0.00000 0.01821 -0.00399 0.01468 2.19440 A5 2.63691 -0.00012 0.01089 0.00161 0.01184 2.64874 A6 3.14231 -0.00000 0.00224 -0.01114 -0.00891 3.13340 D1 1.67806 -0.00001 0.07421 0.00116 0.07589 1.75395 D2 -1.81157 0.00002 0.08519 0.00230 0.08698 -1.72458 D3 2.75428 -0.00001 0.00506 0.00193 0.00746 2.76173 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.053314 0.001800 NO RMS Displacement 0.028362 0.001200 NO Predicted change in Energy=-4.760762D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.224194 -0.386430 -1.567591 2 8 0 0.222525 0.366368 3.973694 3 1 0 0.984691 0.136640 4.515867 4 1 0 -0.304269 0.961853 4.517298 5 1 0 -0.732052 -1.151254 -1.276606 6 1 0 0.051257 0.052561 -0.755787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.610000 0.000000 3 H 6.224425 0.963132 0.000000 4 H 6.232989 0.963130 1.530489 0.000000 5 H 0.963093 5.547976 6.177267 6.182033 0.000000 6 H 0.963126 4.742974 5.354317 5.362708 1.527742 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.6733336 1.7641147 1.7634045 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6949100128 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.013841 -0.004208 0.000250 Rot= 0.999999 0.000621 0.000862 0.001184 Ang= 0.18 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920153101 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0032 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 -0.000114233 -0.000168160 -0.000059343 2 8 -0.000025296 -0.000042791 -0.000336696 3 1 -0.000010289 0.000007060 0.000008056 4 1 0.000010340 -0.000005507 0.000008353 5 1 0.000001146 -0.000003308 -0.000012650 6 1 0.000138332 0.000212705 0.000392281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392281 RMS 0.000145210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258855 RMS 0.000100465 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 DE= -4.56D-07 DEPred=-4.76D-07 R= 9.57D-01 Trust test= 9.57D-01 RLast= 1.18D-01 DXMaxT set to 5.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07086 R2 -0.01499 0.55528 R3 0.11316 -0.00519 0.29825 R4 0.00189 0.00004 0.00296 0.53891 R5 0.00125 -0.00239 0.00290 -0.00877 0.53491 R6 -0.04334 0.00223 -0.10940 -0.00232 -0.00235 A1 0.01186 0.02380 0.02195 0.00267 0.00386 A2 0.00375 0.00082 0.00614 0.02694 0.02764 A3 -0.00234 -0.00076 -0.00283 -0.01360 -0.01397 A4 -0.00307 -0.00034 -0.00532 -0.01231 -0.01239 A5 -0.02783 0.00143 -0.07185 -0.00066 -0.00065 A6 0.00029 -0.00007 0.00038 0.00072 0.00080 D1 -0.00391 0.00071 -0.00991 -0.00275 -0.00300 D2 0.00346 -0.00069 0.00898 0.00262 0.00284 D3 -0.00416 0.00113 -0.01177 0.00163 0.00145 R6 A1 A2 A3 A4 R6 0.04658 A1 -0.00709 0.15802 A2 -0.00193 -0.00084 0.08786 A3 0.00184 -0.00008 -0.04218 0.02337 A4 0.00271 -0.00005 -0.04095 0.02154 0.02149 A5 0.03001 -0.00549 0.00187 -0.00019 0.00043 A6 -0.00006 -0.00008 0.00102 -0.00084 -0.00009 D1 0.00364 0.00007 -0.01013 0.00444 0.00454 D2 -0.00316 -0.00012 0.01013 -0.00432 -0.00465 D3 0.00392 0.00007 0.00209 -0.00247 -0.00178 A5 A6 D1 D2 D3 A5 0.02060 A6 0.00009 0.00106 D1 0.00181 -0.00012 0.00267 D2 -0.00161 0.00005 -0.00252 0.00255 D3 0.00251 0.00002 0.00137 -0.00133 0.00266 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00006 0.00027 0.00044 0.00082 0.00146 Eigenvalues --- 0.12508 0.15388 0.34481 0.53349 0.54580 Eigenvalues --- 0.557101000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.83D-05 Eigenvector: D2 D1 A4 A3 A5 1 0.69858 0.68310 0.13803 -0.12805 0.06737 A6 R6 D3 R3 A2 1 -0.05262 -0.04943 -0.01256 0.00063 -0.00061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.63682151D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63027 0.42274 -0.14962 0.04024 0.05637 Iteration 1 RMS(Cart)= 0.00723965 RMS(Int)= 0.00026143 Iteration 2 RMS(Cart)= 0.00004272 RMS(Int)= 0.00025577 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025577 Iteration 1 RMS(Cart)= 0.00006519 RMS(Int)= 0.00003558 Iteration 2 RMS(Cart)= 0.00001941 RMS(Int)= 0.00003912 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00004137 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00004213 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00004236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.60136 -0.00010 -0.00000 0.00000 0.00000 10.60136 R2 1.81998 -0.00000 0.00000 0.00000 0.00000 1.81999 R3 1.82004 0.00026 0.00087 -0.00001 0.00056 1.82060 R4 1.82006 -0.00001 -0.00001 0.00000 -0.00000 1.82005 R5 1.82005 -0.00000 -0.00001 0.00001 0.00000 1.82005 R6 8.96292 -0.00023 -0.00095 0.00026 -0.00105 8.96187 A1 1.83186 0.00002 -0.00003 0.00002 -0.00000 1.83186 A2 1.83649 -0.00002 -0.00106 0.00073 0.00005 1.83654 A3 2.18233 0.00001 0.00568 0.00194 0.00791 2.19023 A4 2.19440 0.00000 -0.00322 -0.00297 -0.00583 2.18857 A5 2.64874 -0.00015 0.00140 -0.00036 0.00070 2.64944 A6 3.13340 0.00000 0.00624 0.00070 0.00694 3.14035 D1 1.75395 -0.00001 -0.02534 0.00089 -0.02409 1.72986 D2 -1.72458 0.00001 -0.01700 0.00008 -0.01727 -1.74186 D3 2.76173 -0.00001 0.00750 -0.00015 0.00766 2.76939 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.012409 0.001800 NO RMS Displacement 0.007236 0.001200 NO Predicted change in Energy=-2.085675D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.228580 -0.383643 -1.567822 2 8 0 0.224968 0.366832 3.973223 3 1 0 0.981332 0.131643 4.521147 4 1 0 -0.301842 0.965837 4.512930 5 1 0 -0.725486 -1.155696 -1.277012 6 1 0 0.047566 0.054765 -0.755590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.610000 0.000000 3 H 6.229362 0.963131 0.000000 4 H 6.229126 0.963130 1.530517 0.000000 5 H 0.963095 5.548552 6.179735 6.180923 0.000000 6 H 0.963421 4.742418 5.359270 5.358120 1.527975 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.8038077 1.7640600 1.7633608 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6933840496 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.003830 0.003148 -0.000458 Rot= 1.000000 -0.000201 -0.000510 -0.000537 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920153335 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0032 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 -0.000021965 -0.000031617 0.000179191 2 8 -0.000027986 -0.000046274 -0.000341082 3 1 -0.000011295 0.000011079 0.000009971 4 1 0.000013854 -0.000006476 0.000010757 5 1 0.000000192 -0.000000139 -0.000004676 6 1 0.000047199 0.000073428 0.000145838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341082 RMS 0.000100682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178022 RMS 0.000065097 Search for a local minimum. Step number 7 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 DE= -2.34D-07 DEPred=-2.09D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.29D-02 DXMaxT set to 5.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06824 R2 -0.01378 0.55527 R3 0.11278 -0.00194 0.31436 R4 -0.00025 0.00000 -0.00264 0.53844 R5 -0.00084 -0.00243 -0.00248 -0.00928 0.53434 R6 -0.04035 0.00105 -0.10806 -0.00010 -0.00016 A1 0.01214 0.02406 0.02406 0.00231 0.00352 A2 0.00129 0.00087 0.00013 0.02573 0.02636 A3 -0.00140 -0.00077 -0.00052 -0.01296 -0.01329 A4 -0.00248 -0.00039 -0.00421 -0.01160 -0.01164 A5 -0.02896 0.00064 -0.07904 0.00077 0.00072 A6 0.00013 -0.00006 0.00014 0.00064 0.00072 D1 -0.00362 0.00060 -0.00985 -0.00243 -0.00267 D2 0.00370 -0.00058 0.01033 0.00229 0.00252 D3 -0.00404 0.00102 -0.01193 0.00173 0.00153 R6 A1 A2 A3 A4 R6 0.04322 A1 -0.00728 0.15830 A2 0.00079 -0.00097 0.08536 A3 0.00077 -0.00003 -0.04072 0.02256 A4 0.00197 -0.00014 -0.03952 0.02073 0.02073 A5 0.03089 -0.00626 0.00346 -0.00082 0.00015 A6 0.00011 -0.00012 0.00088 -0.00078 -0.00003 D1 0.00328 -0.00000 -0.00974 0.00424 0.00439 D2 -0.00333 0.00006 0.00976 -0.00412 -0.00452 D3 0.00380 0.00003 0.00214 -0.00246 -0.00173 A5 A6 D1 D2 D3 A5 0.02317 A6 0.00011 0.00105 D1 0.00190 -0.00008 0.00262 D2 -0.00205 0.00002 -0.00253 0.00261 D3 0.00265 0.00001 0.00138 -0.00138 0.00263 ITU= 0 0 1 1 -1 1 0 Eigenvalues --- 0.00006 0.00026 0.00044 0.00065 0.00146 Eigenvalues --- 0.12182 0.15376 0.35823 0.53175 0.54577 Eigenvalues --- 0.557011000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.75D-05 Eigenvector: D1 D2 A4 A3 A6 1 0.69418 0.68205 0.14283 -0.14154 -0.06713 A5 R6 D3 A2 A1 1 0.06540 -0.04745 -0.03797 -0.00073 0.00025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-3.40809054D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76570 0.20711 -0.00132 -0.03291 0.00874 RFO-DIIS coefs: 0.05267 Iteration 1 RMS(Cart)= 0.00403019 RMS(Int)= 0.00010767 Iteration 2 RMS(Cart)= 0.00001351 RMS(Int)= 0.00010673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010673 Iteration 1 RMS(Cart)= 0.00005173 RMS(Int)= 0.00002837 Iteration 2 RMS(Cart)= 0.00001545 RMS(Int)= 0.00003120 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00003300 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00003361 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00003379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.60136 -0.00018 -0.00000 0.00000 -0.00000 10.60136 R2 1.81999 -0.00000 -0.00001 0.00000 -0.00000 1.81998 R3 1.82060 0.00004 0.00035 -0.00002 0.00007 1.82068 R4 1.82005 -0.00001 -0.00001 0.00001 -0.00000 1.82005 R5 1.82005 -0.00001 -0.00001 0.00001 -0.00000 1.82005 R6 8.96187 -0.00015 -0.00453 0.00001 -0.00480 8.95707 A1 1.83186 0.00001 0.00003 -0.00002 0.00002 1.83188 A2 1.83654 -0.00002 -0.00031 0.00009 -0.00014 1.83640 A3 2.19023 0.00001 -0.00055 -0.00006 -0.00055 2.18968 A4 2.18857 0.00001 0.00153 -0.00002 0.00158 2.19016 A5 2.64944 -0.00009 0.00674 0.00001 0.00653 2.65597 A6 3.14035 0.00000 -0.00002 0.00002 0.00000 3.14035 D1 1.72986 -0.00000 0.00507 -0.00001 0.00513 1.73498 D2 -1.74186 0.00001 0.00666 0.00001 0.00660 -1.73526 D3 2.76939 -0.00001 0.00205 0.00001 0.00212 2.77151 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.009370 0.001800 NO RMS Displacement 0.003990 0.001200 NO Predicted change in Energy=-9.363024D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.227121 -0.382843 -1.567578 2 8 0 0.225453 0.367702 3.973538 3 1 0 0.982436 0.133659 4.521096 4 1 0 -0.302735 0.964632 4.514197 5 1 0 -0.727594 -1.154531 -1.281971 6 1 0 0.047518 0.051120 -0.752406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.610000 0.000000 3 H 6.229106 0.963130 0.000000 4 H 6.229718 0.963130 1.530434 0.000000 5 H 0.963093 5.553905 6.185404 6.186026 0.000000 6 H 0.963460 4.739877 5.356371 5.356705 1.528016 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.1116764 1.7639324 1.7632213 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6928598709 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001667 0.001068 0.000370 Rot= 1.000000 0.000007 0.000076 0.000075 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920153438 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0032 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 -0.000012091 -0.000015344 0.000209989 2 8 -0.000026387 -0.000043434 -0.000326870 3 1 -0.000003185 0.000003299 0.000002973 4 1 0.000003931 -0.000002073 0.000003256 5 1 0.000000525 -0.000000213 -0.000004258 6 1 0.000037207 0.000057765 0.000114910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326870 RMS 0.000097726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188367 RMS 0.000064055 Search for a local minimum. Step number 8 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 DE= -1.03D-07 DEPred=-9.36D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.20D-02 DXMaxT set to 5.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07140 R2 -0.01316 0.55522 R3 0.12276 -0.00024 0.34441 R4 -0.00187 -0.00018 -0.00765 0.53875 R5 -0.00216 -0.00263 -0.00663 -0.00907 0.53446 R6 -0.04294 0.00045 -0.11665 0.00141 0.00108 A1 0.01258 0.02418 0.02524 0.00207 0.00334 A2 -0.00511 0.00052 -0.01956 0.02678 0.02720 A3 0.00200 -0.00062 0.00977 -0.01349 -0.01371 A4 0.00069 -0.00024 0.00550 -0.01204 -0.01198 A5 -0.03145 0.00030 -0.08624 0.00202 0.00178 A6 0.00044 -0.00006 0.00109 0.00056 0.00064 D1 -0.00367 0.00060 -0.00981 -0.00233 -0.00257 D2 0.00417 -0.00057 0.01147 0.00204 0.00228 D3 -0.00436 0.00098 -0.01274 0.00182 0.00159 R6 A1 A2 A3 A4 R6 0.04519 A1 -0.00768 0.15835 A2 0.00667 -0.00205 0.08873 A3 -0.00238 0.00056 -0.04234 0.02333 A4 -0.00095 0.00041 -0.04089 0.02137 0.02125 A5 0.03309 -0.00650 0.00845 -0.00339 -0.00232 A6 -0.00017 -0.00006 0.00073 -0.00072 0.00003 D1 0.00333 -0.00001 -0.00935 0.00403 0.00418 D2 -0.00377 0.00013 0.00892 -0.00369 -0.00410 D3 0.00410 0.00004 0.00272 -0.00275 -0.00202 A5 A6 D1 D2 D3 A5 0.02484 A6 -0.00011 0.00105 D1 0.00184 -0.00009 0.00260 D2 -0.00225 0.00004 -0.00251 0.00261 D3 0.00284 -0.00002 0.00137 -0.00140 0.00265 ITU= 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00006 0.00025 0.00034 0.00045 0.00146 Eigenvalues --- 0.12418 0.15387 0.38998 0.53339 0.54590 Eigenvalues --- 0.557031000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.24D-05 Eigenvector: D1 D2 A3 A4 A5 1 0.72104 0.63145 -0.16335 0.14342 0.10568 D3 A6 R6 R3 A1 1 -0.09711 -0.08842 -0.07554 -0.00053 0.00050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.93314498D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.59303 -0.53164 0.21961 -0.09494 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01362514 RMS(Int)= 0.00017494 Iteration 2 RMS(Cart)= 0.00014280 RMS(Int)= 0.00007318 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007318 Iteration 1 RMS(Cart)= 0.00003631 RMS(Int)= 0.00002028 Iteration 2 RMS(Cart)= 0.00001095 RMS(Int)= 0.00002232 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00002363 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00002407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.60136 -0.00019 -0.00000 0.00000 -0.00000 10.60136 R2 1.81998 -0.00000 0.00000 -0.00001 -0.00001 1.81997 R3 1.82068 0.00001 0.00064 -0.00021 0.00062 1.82130 R4 1.82005 -0.00000 -0.00000 -0.00000 -0.00000 1.82005 R5 1.82005 -0.00000 0.00000 -0.00000 -0.00000 1.82005 R6 8.95707 -0.00014 -0.00832 -0.01006 -0.01817 8.93890 A1 1.83188 0.00001 -0.00001 0.00011 0.00010 1.83198 A2 1.83640 -0.00001 -0.00063 0.00030 -0.00031 1.83609 A3 2.18968 0.00000 -0.00001 0.00105 0.00104 2.19071 A4 2.19016 0.00000 0.00239 -0.00067 0.00174 2.19189 A5 2.65597 -0.00009 0.01068 0.01423 0.02504 2.68102 A6 3.14035 0.00000 0.00349 -0.00153 0.00196 3.14231 D1 1.73498 -0.00001 0.00616 0.00305 0.00927 1.74425 D2 -1.73526 0.00001 0.00979 0.00218 0.01190 -1.72335 D3 2.77151 -0.00001 0.00454 0.00208 0.00670 2.77822 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.036010 0.001800 NO RMS Displacement 0.013687 0.001200 NO Predicted change in Energy=-1.374045D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.223462 -0.378524 -1.566497 2 8 0 0.227633 0.369963 3.975017 3 1 0 0.985051 0.138736 4.523168 4 1 0 -0.304113 0.963160 4.516295 5 1 0 -0.731556 -1.152414 -1.301027 6 1 0 0.044405 0.038817 -0.740080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.609999 0.000000 3 H 6.229934 0.963129 0.000000 4 H 6.229524 0.963129 1.530250 0.000000 5 H 0.963089 5.574433 6.207660 6.204804 0.000000 6 H 0.963790 4.730261 5.347576 5.348397 1.528335 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.2371412 1.7634790 1.7626904 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6900478724 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.004419 0.005042 0.001697 Rot= 1.000000 -0.000139 0.000112 0.000043 Ang= -0.02 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920153528 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0032 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 0.000079283 0.000126567 0.000474991 2 8 -0.000025083 -0.000039493 -0.000296086 3 1 0.000016378 -0.000013235 -0.000012671 4 1 -0.000017923 0.000008733 -0.000012998 5 1 0.000002216 0.000001756 0.000005164 6 1 -0.000054871 -0.000084327 -0.000158401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474991 RMS 0.000144183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280222 RMS 0.000095210 Search for a local minimum. Step number 9 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 DE= -9.03D-08 DEPred=-1.37D-07 R= 6.57D-01 Trust test= 6.57D-01 RLast= 3.52D-02 DXMaxT set to 5.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06482 R2 -0.01252 0.55517 R3 0.10185 0.00178 0.27982 R4 -0.00226 -0.00030 -0.00884 0.53873 R5 -0.00229 -0.00277 -0.00707 -0.00913 0.53435 R6 -0.03776 -0.00006 -0.09959 0.00186 0.00131 A1 0.01053 0.02444 0.01909 0.00198 0.00335 A2 -0.01051 0.00061 -0.03469 0.02682 0.02726 A3 0.00452 -0.00064 0.01689 -0.01349 -0.01371 A4 0.00360 -0.00031 0.01372 -0.01201 -0.01197 A5 -0.02656 -0.00015 -0.07094 0.00234 0.00194 A6 0.00029 -0.00008 0.00069 0.00056 0.00063 D1 -0.00221 0.00051 -0.00552 -0.00230 -0.00258 D2 0.00298 -0.00047 0.00800 0.00195 0.00222 D3 -0.00351 0.00091 -0.01011 0.00180 0.00154 R6 A1 A2 A3 A4 R6 0.04130 A1 -0.00600 0.15772 A2 0.01188 -0.00344 0.08821 A3 -0.00481 0.00122 -0.04205 0.02318 A4 -0.00372 0.00116 -0.04038 0.02111 0.02086 A5 0.02910 -0.00508 0.01212 -0.00511 -0.00432 A6 -0.00001 -0.00008 0.00077 -0.00074 0.00001 D1 0.00202 0.00038 -0.00880 0.00376 0.00385 D2 -0.00271 -0.00017 0.00827 -0.00337 -0.00373 D3 0.00341 0.00030 0.00315 -0.00294 -0.00226 A5 A6 D1 D2 D3 A5 0.02118 A6 0.00000 0.00106 D1 0.00079 -0.00008 0.00239 D2 -0.00139 0.00003 -0.00231 0.00245 D3 0.00224 -0.00000 0.00121 -0.00126 0.00256 ITU= 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00006 0.00029 0.00038 0.00046 0.00146 Eigenvalues --- 0.11633 0.15380 0.32778 0.53332 0.54594 Eigenvalues --- 0.557071000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.71D-05 Eigenvector: D1 D2 A5 A3 A4 1 0.71035 0.63757 0.15849 -0.14985 0.14030 R6 A6 D3 R3 A2 1 -0.10664 -0.07391 -0.06931 -0.00205 -0.00122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.09306280D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.87143 -2.00000 1.84854 0.28003 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00690494 RMS(Int)= 0.00008556 Iteration 2 RMS(Cart)= 0.00003687 RMS(Int)= 0.00007558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007558 Iteration 1 RMS(Cart)= 0.00004047 RMS(Int)= 0.00002241 Iteration 2 RMS(Cart)= 0.00001215 RMS(Int)= 0.00002465 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00002608 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00002657 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00002672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.60136 -0.00028 0.00000 0.00000 0.00000 10.60136 R2 1.81997 -0.00000 0.00001 -0.00000 0.00000 1.81998 R3 1.82130 -0.00023 -0.00039 0.00006 -0.00054 1.82076 R4 1.82005 0.00001 0.00000 0.00000 0.00000 1.82005 R5 1.82005 0.00001 0.00000 0.00000 0.00000 1.82005 R6 8.93890 -0.00005 0.01285 -0.00366 0.00897 8.94787 A1 1.83198 -0.00001 -0.00005 0.00000 -0.00005 1.83193 A2 1.83609 0.00003 0.00033 -0.00012 0.00021 1.83630 A3 2.19071 -0.00001 -0.00117 -0.00011 -0.00126 2.18945 A4 2.19189 -0.00001 -0.00196 0.00039 -0.00157 2.19033 A5 2.68102 -0.00003 -0.01732 0.00526 -0.01221 2.66880 A6 3.14231 -0.00000 -0.00220 0.00095 -0.00124 3.14106 D1 1.74425 -0.00000 -0.00536 0.00113 -0.00425 1.74000 D2 -1.72335 -0.00000 -0.01074 0.00047 -0.01025 -1.73361 D3 2.77822 -0.00000 -0.00752 0.00038 -0.00718 2.77104 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.017477 0.001800 NO RMS Displacement 0.006938 0.001200 NO Predicted change in Energy=-2.919213D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.225308 -0.380401 -1.566881 2 8 0 0.225826 0.367984 3.974644 3 1 0 0.983744 0.135997 4.521785 4 1 0 -0.302707 0.964881 4.515002 5 1 0 -0.728851 -1.153903 -1.291778 6 1 0 0.045253 0.045180 -0.745896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.610000 0.000000 3 H 6.228991 0.963130 0.000000 4 H 6.229372 0.963130 1.530376 0.000000 5 H 0.963091 5.564419 6.196317 6.195930 0.000000 6 H 0.963504 4.735008 5.351399 5.352006 1.528079 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.6024970 1.7637264 1.7629853 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6920909348 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002496 -0.002550 -0.000501 Rot= 1.000000 -0.000000 -0.000016 -0.000033 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920153554 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0032 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 -0.000001597 0.000000898 0.000243150 2 8 -0.000025685 -0.000042027 -0.000316889 3 1 0.000002641 -0.000001961 -0.000002188 4 1 -0.000002926 0.000001110 -0.000002160 5 1 0.000001045 0.000000416 -0.000003300 6 1 0.000026522 0.000041565 0.000081387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316889 RMS 0.000097487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199927 RMS 0.000064635 Search for a local minimum. Step number 10 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 DE= -2.51D-08 DEPred=-2.92D-08 R= 8.60D-01 Trust test= 8.60D-01 RLast= 2.03D-02 DXMaxT set to 5.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06878 R2 -0.01334 0.55503 R3 0.10905 -0.00054 0.28887 R4 0.00016 -0.00020 -0.00126 0.53776 R5 -0.00007 -0.00275 -0.00008 -0.01007 0.53339 R6 -0.04201 0.00084 -0.10776 -0.00029 -0.00058 A1 0.01072 0.02440 0.01868 0.00268 0.00408 A2 -0.00258 0.00156 -0.01009 0.02420 0.02502 A3 0.00042 -0.00110 0.00420 -0.01213 -0.01253 A4 -0.00046 -0.00074 0.00131 -0.01078 -0.01091 A5 -0.02837 0.00056 -0.07316 0.00045 0.00027 A6 0.00050 -0.00011 0.00135 0.00051 0.00057 D1 -0.00298 0.00053 -0.00753 -0.00235 -0.00264 D2 0.00310 -0.00052 0.00803 0.00216 0.00242 D3 -0.00412 0.00097 -0.01143 0.00155 0.00130 R6 A1 A2 A3 A4 R6 0.04567 A1 -0.00643 0.15746 A2 0.00416 -0.00181 0.07859 A3 -0.00084 0.00035 -0.03718 0.02071 A4 0.00022 0.00034 -0.03592 0.01885 0.01881 A5 0.03104 -0.00509 0.00542 -0.00167 -0.00095 A6 -0.00018 0.00000 0.00083 -0.00076 -0.00002 D1 0.00280 0.00028 -0.00894 0.00383 0.00394 D2 -0.00287 -0.00023 0.00890 -0.00369 -0.00404 D3 0.00406 0.00026 0.00243 -0.00256 -0.00188 A5 A6 D1 D2 D3 A5 0.02161 A6 -0.00013 0.00106 D1 0.00131 -0.00011 0.00247 D2 -0.00140 0.00006 -0.00236 0.00242 D3 0.00260 -0.00002 0.00130 -0.00129 0.00264 ITU= 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00006 0.00020 0.00031 0.00046 0.00146 Eigenvalues --- 0.11130 0.15377 0.33690 0.52947 0.54572 Eigenvalues --- 0.556861000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.27D-05 Eigenvector: D1 D2 A3 A4 A5 1 0.70016 0.67109 -0.14734 0.14427 0.07795 A6 R6 D3 R3 A2 1 -0.07360 -0.05394 -0.04984 -0.00081 -0.00042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-9.72864729D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.37366 -0.31225 -2.00000 0.93859 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00964653 RMS(Int)= 0.00008725 Iteration 2 RMS(Cart)= 0.00006884 RMS(Int)= 0.00003456 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003456 Iteration 1 RMS(Cart)= 0.00001831 RMS(Int)= 0.00001027 Iteration 2 RMS(Cart)= 0.00000553 RMS(Int)= 0.00001130 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00001197 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.60136 -0.00020 0.00000 0.00000 -0.00000 10.60136 R2 1.81998 -0.00000 -0.00000 -0.00001 -0.00001 1.81997 R3 1.82076 -0.00002 -0.00015 0.00029 0.00024 1.82100 R4 1.82005 0.00000 0.00000 -0.00000 -0.00000 1.82005 R5 1.82005 0.00000 0.00000 -0.00000 -0.00000 1.82005 R6 8.94787 -0.00012 -0.00246 -0.01014 -0.01250 8.93537 A1 1.83193 0.00001 0.00002 0.00006 0.00008 1.83201 A2 1.83630 0.00000 0.00009 -0.00009 0.00000 1.83630 A3 2.18945 -0.00000 -0.00011 -0.00011 -0.00023 2.18922 A4 2.19033 -0.00000 -0.00180 0.00003 -0.00177 2.18856 A5 2.66880 -0.00008 0.00367 0.01406 0.01780 2.68661 A6 3.14106 0.00000 0.00037 0.00032 0.00069 3.14176 D1 1.74000 -0.00001 -0.00081 0.00327 0.00246 1.74246 D2 -1.73361 0.00001 -0.00765 -0.00040 -0.00805 -1.74166 D3 2.77104 -0.00001 -0.00474 -0.00046 -0.00520 2.76584 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.025844 0.001800 NO RMS Displacement 0.009681 0.001200 NO Predicted change in Energy=-2.288435D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.223492 -0.376429 -1.565695 2 8 0 0.225527 0.367222 3.976639 3 1 0 0.984764 0.137565 4.522933 4 1 0 -0.300854 0.967730 4.515092 5 1 0 -0.727863 -1.154515 -1.305455 6 1 0 0.039876 0.038165 -0.736638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.610000 0.000000 3 H 6.228600 0.963130 0.000000 4 H 6.228059 0.963130 1.530376 0.000000 5 H 0.963085 5.578991 6.210689 6.210074 0.000000 6 H 0.963632 4.728396 5.344697 5.344236 1.528222 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.1810923 1.7634743 1.7626995 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6908279748 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001619 0.003647 0.002111 Rot= 1.000000 -0.000307 0.000124 -0.000068 Ang= -0.04 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920153606 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0032 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 0.000033230 0.000054879 0.000344091 2 8 -0.000026290 -0.000043268 -0.000317262 3 1 0.000002979 -0.000001711 -0.000002492 4 1 -0.000003031 0.000001502 -0.000002352 5 1 0.000000542 0.000000040 0.000001055 6 1 -0.000007429 -0.000011442 -0.000023040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344091 RMS 0.000112172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235362 RMS 0.000072972 Search for a local minimum. Step number 11 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 DE= -5.23D-08 DEPred=-2.29D-08 R= 2.29D+00 Trust test= 2.29D+00 RLast= 2.40D-02 DXMaxT set to 5.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06789 R2 -0.01312 0.55489 R3 0.10677 0.00003 0.28233 R4 -0.00027 -0.00022 -0.00200 0.53740 R5 -0.00045 -0.00283 -0.00067 -0.01047 0.53293 R6 -0.04106 0.00075 -0.10535 0.00025 -0.00004 A1 0.01055 0.02460 0.01807 0.00273 0.00420 A2 -0.00410 0.00206 -0.01278 0.02332 0.02428 A3 0.00118 -0.00131 0.00554 -0.01167 -0.01212 A4 0.00033 -0.00098 0.00274 -0.01031 -0.01050 A5 -0.02776 0.00053 -0.07133 0.00074 0.00057 A6 0.00047 -0.00014 0.00133 0.00048 0.00053 D1 -0.00271 0.00043 -0.00683 -0.00226 -0.00257 D2 0.00297 -0.00047 0.00766 0.00212 0.00240 D3 -0.00403 0.00095 -0.01126 0.00159 0.00133 R6 A1 A2 A3 A4 R6 0.04456 A1 -0.00641 0.15719 A2 0.00558 -0.00224 0.07504 A3 -0.00159 0.00052 -0.03542 0.01984 A4 -0.00054 0.00053 -0.03412 0.01796 0.01789 A5 0.03029 -0.00506 0.00603 -0.00200 -0.00130 A6 -0.00012 0.00004 0.00086 -0.00077 -0.00003 D1 0.00256 0.00041 -0.00850 0.00362 0.00372 D2 -0.00275 -0.00031 0.00871 -0.00360 -0.00394 D3 0.00397 0.00026 0.00262 -0.00266 -0.00198 A5 A6 D1 D2 D3 A5 0.02103 A6 -0.00010 0.00105 D1 0.00115 -0.00013 0.00237 D2 -0.00130 0.00007 -0.00230 0.00239 D3 0.00256 -0.00001 0.00128 -0.00129 0.00262 ITU= 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00005 0.00010 0.00031 0.00045 0.00145 Eigenvalues --- 0.10581 0.15349 0.32838 0.52838 0.54569 Eigenvalues --- 0.556761000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.29D-05 Eigenvector: D2 D1 A4 A3 A6 1 0.73625 0.64339 0.15392 -0.12404 -0.05864 D3 A5 R6 A2 R3 1 0.03645 -0.00942 0.00748 -0.00180 -0.00120 Eigenvalue 2 is 9.53D-05 Eigenvector: A5 D3 R6 D1 D2 1 0.58863 -0.47759 -0.39945 0.39061 -0.31149 A3 A4 A6 A1 R3 1 -0.10853 -0.06598 -0.01111 0.00227 0.00138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.16279406D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97012 0.37476 -0.31922 -0.02566 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00230661 RMS(Int)= 0.00000888 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000766 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000766 Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.60136 -0.00024 0.00000 0.00000 0.00000 10.60136 R2 1.81997 -0.00000 0.00000 -0.00000 0.00000 1.81997 R3 1.82100 -0.00011 -0.00018 0.00013 -0.00007 1.82093 R4 1.82005 0.00000 0.00000 -0.00000 -0.00000 1.82005 R5 1.82005 0.00000 0.00000 -0.00000 -0.00000 1.82005 R6 8.93537 -0.00009 0.00300 -0.00006 0.00292 8.93829 A1 1.83201 -0.00000 -0.00002 0.00000 -0.00002 1.83199 A2 1.83630 0.00000 0.00007 -0.00001 0.00005 1.83635 A3 2.18922 -0.00000 -0.00040 0.00014 -0.00027 2.18895 A4 2.18856 -0.00000 -0.00044 -0.00016 -0.00061 2.18795 A5 2.68661 -0.00006 -0.00410 -0.00008 -0.00420 2.68241 A6 3.14176 0.00000 -0.00040 0.00027 -0.00013 3.14163 D1 1.74246 -0.00000 -0.00130 0.00003 -0.00128 1.74118 D2 -1.74166 0.00000 -0.00299 -0.00002 -0.00301 -1.74466 D3 2.76584 -0.00000 -0.00215 -0.00002 -0.00216 2.76368 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005985 0.001800 NO RMS Displacement 0.002309 0.001200 NO Predicted change in Energy=-4.333874D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.224182 -0.377051 -1.565851 2 8 0 0.225017 0.366564 3.976474 3 1 0 0.984356 0.136766 4.522566 4 1 0 -0.300506 0.968155 4.514557 5 1 0 -0.727095 -1.154964 -1.302288 6 1 0 0.040369 0.040268 -0.738583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.610000 0.000000 3 H 6.228434 0.963130 0.000000 4 H 6.227902 0.963130 1.530405 0.000000 5 H 0.963086 5.575561 6.206976 6.206875 0.000000 6 H 0.963594 4.729939 5.346037 5.345339 1.528183 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.9659324 1.7635613 1.7627985 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6912571094 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000880 -0.000841 -0.000212 Rot= 1.000000 -0.000001 -0.000017 -0.000021 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920153610 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0032 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 0.000023980 0.000040157 0.000314072 2 8 -0.000026267 -0.000043760 -0.000322904 3 1 -0.000000081 0.000000833 0.000000344 4 1 0.000000240 -0.000000180 0.000000614 5 1 0.000000062 -0.000000472 0.000000176 6 1 0.000002065 0.000003422 0.000007698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322904 RMS 0.000107439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224950 RMS 0.000069532 Search for a local minimum. Step number 12 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 DE= -3.84D-09 DEPred=-4.33D-09 R= 8.85D-01 Trust test= 8.85D-01 RLast= 6.48D-03 DXMaxT set to 5.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07045 R2 -0.01292 0.55473 R3 0.11324 0.00064 0.29880 R4 -0.00021 -0.00030 -0.00164 0.53705 R5 -0.00027 -0.00297 0.00005 -0.01089 0.53243 R6 -0.04372 0.00066 -0.11216 0.00039 0.00004 A1 0.01080 0.02485 0.01852 0.00289 0.00447 A2 -0.00468 0.00224 -0.01383 0.02295 0.02390 A3 0.00137 -0.00137 0.00576 -0.01143 -0.01187 A4 0.00047 -0.00105 0.00286 -0.01008 -0.01027 A5 -0.02933 0.00053 -0.07544 0.00080 0.00061 A6 0.00056 -0.00018 0.00162 0.00045 0.00047 D1 -0.00279 0.00034 -0.00702 -0.00222 -0.00256 D2 0.00311 -0.00040 0.00800 0.00210 0.00241 D3 -0.00412 0.00099 -0.01152 0.00150 0.00125 R6 A1 A2 A3 A4 R6 0.04718 A1 -0.00686 0.15692 A2 0.00637 -0.00238 0.07442 A3 -0.00191 0.00053 -0.03502 0.01958 A4 -0.00081 0.00054 -0.03373 0.01771 0.01766 A5 0.03179 -0.00541 0.00639 -0.00216 -0.00142 A6 -0.00016 0.00012 0.00090 -0.00078 -0.00004 D1 0.00267 0.00050 -0.00835 0.00357 0.00366 D2 -0.00291 -0.00036 0.00862 -0.00357 -0.00391 D3 0.00404 0.00020 0.00243 -0.00257 -0.00188 A5 A6 D1 D2 D3 A5 0.02187 A6 -0.00010 0.00104 D1 0.00126 -0.00016 0.00231 D2 -0.00143 0.00010 -0.00227 0.00237 D3 0.00258 -0.00000 0.00133 -0.00133 0.00261 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00005 0.00009 0.00030 0.00042 0.00145 Eigenvalues --- 0.10470 0.15327 0.34801 0.52738 0.54568 Eigenvalues --- 0.556661000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.85D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.70494 0.67627 -0.14132 0.13673 -0.05773 A6 A5 R6 A2 R3 1 -0.05246 0.02612 -0.01639 -0.00242 -0.00154 Eigenvalue 2 is 8.62D-05 Eigenvector: D3 A5 D2 D1 R6 1 0.55398 -0.49788 0.43550 -0.34502 0.33950 A3 A4 A6 A2 A1 1 0.10522 0.10066 -0.00691 0.00175 -0.00166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.97410343D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.53305 1.60917 0.42609 -0.50221 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00087324 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001219 Iteration 1 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.60136 -0.00022 -0.00000 0.00000 0.00000 10.60136 R2 1.81997 0.00000 -0.00000 -0.00000 -0.00000 1.81997 R3 1.82093 -0.00009 -0.00015 0.00016 -0.00002 1.82091 R4 1.82005 -0.00000 0.00000 -0.00000 -0.00000 1.82005 R5 1.82005 0.00000 0.00000 -0.00000 -0.00000 1.82005 R6 8.93829 -0.00010 -0.00092 -0.00009 -0.00104 8.93725 A1 1.83199 -0.00000 0.00001 0.00000 0.00001 1.83200 A2 1.83635 -0.00000 0.00003 -0.00001 0.00000 1.83635 A3 2.18895 0.00000 -0.00024 0.00017 -0.00009 2.18886 A4 2.18795 -0.00000 0.00001 -0.00018 -0.00018 2.18776 A5 2.68241 -0.00007 0.00165 -0.00009 0.00155 2.68396 A6 3.14163 0.00000 -0.00038 0.00033 -0.00004 3.14159 D1 1.74118 -0.00000 0.00001 0.00009 0.00009 1.74128 D2 -1.74466 0.00000 -0.00115 0.00003 -0.00112 -1.74579 D3 2.76368 -0.00000 -0.00068 -0.00002 -0.00070 2.76297 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002245 0.001800 NO RMS Displacement 0.000869 0.001200 YES Predicted change in Energy=-3.621014D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.224021 -0.376697 -1.565734 2 8 0 0.224926 0.366453 3.976673 3 1 0 0.984417 0.136830 4.522627 4 1 0 -0.300254 0.968511 4.514568 5 1 0 -0.726899 -1.155072 -1.303476 6 1 0 0.039790 0.039713 -0.737784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.610000 0.000000 3 H 6.228336 0.963130 0.000000 4 H 6.227798 0.963130 1.530405 0.000000 5 H 0.963085 5.576826 6.208147 6.208161 0.000000 6 H 0.963585 4.729391 5.345435 5.344670 1.528179 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.0113847 1.7635409 1.7627751 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6912506638 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000121 0.000309 0.000210 Rot= 1.000000 -0.000030 0.000015 -0.000005 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920153610 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0032 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 0.000020942 0.000035411 0.000305555 2 8 -0.000026260 -0.000043907 -0.000323124 3 1 0.000000011 0.000000827 0.000000395 4 1 0.000000114 -0.000000062 0.000000712 5 1 -0.000000041 -0.000000608 0.000000031 6 1 0.000005236 0.000008339 0.000016431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323124 RMS 0.000106053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222118 RMS 0.000068756 Search for a local minimum. Step number 13 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 13 DE= -4.03D-10 DEPred=-3.62D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.30D-03 DXMaxT set to 5.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06910 R2 -0.01367 0.55457 R3 0.11002 -0.00129 0.29131 R4 0.00014 -0.00036 -0.00065 0.53681 R5 -0.00024 -0.00310 0.00018 -0.01115 0.53209 R6 -0.04173 0.00153 -0.10725 0.00013 0.00016 A1 0.01158 0.02491 0.02060 0.00304 0.00465 A2 -0.00225 0.00252 -0.00721 0.02268 0.02375 A3 0.00043 -0.00148 0.00315 -0.01128 -0.01177 A4 -0.00051 -0.00114 0.00013 -0.00995 -0.01018 A5 -0.02774 0.00116 -0.07148 0.00060 0.00069 A6 0.00025 -0.00024 0.00083 0.00043 0.00043 D1 -0.00327 0.00034 -0.00832 -0.00221 -0.00254 D2 0.00337 -0.00044 0.00873 0.00211 0.00239 D3 -0.00395 0.00109 -0.01113 0.00144 0.00123 R6 A1 A2 A3 A4 R6 0.04445 A1 -0.00766 0.15704 A2 0.00389 -0.00217 0.07345 A3 -0.00096 0.00044 -0.03455 0.01935 A4 0.00016 0.00041 -0.03336 0.01751 0.01750 A5 0.02966 -0.00597 0.00454 -0.00144 -0.00069 A6 0.00020 0.00013 0.00101 -0.00082 -0.00008 D1 0.00312 0.00039 -0.00838 0.00357 0.00369 D2 -0.00312 -0.00024 0.00875 -0.00362 -0.00398 D3 0.00380 0.00011 0.00212 -0.00244 -0.00175 A5 A6 D1 D2 D3 A5 0.02022 A6 0.00016 0.00103 D1 0.00159 -0.00016 0.00236 D2 -0.00157 0.00008 -0.00232 0.00242 D3 0.00239 0.00004 0.00139 -0.00136 0.00259 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00004 0.00009 0.00029 0.00041 0.00144 Eigenvalues --- 0.10423 0.15272 0.33547 0.52672 0.54564 Eigenvalues --- 0.556541000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.37D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.70955 0.67524 -0.13563 0.12743 -0.06650 A6 A5 R6 A2 A1 1 -0.03804 -0.00712 0.00536 -0.00289 -0.00062 Eigenvalue 2 is 8.63D-05 Eigenvector: D3 A5 D2 D1 R6 1 0.55334 -0.50010 0.42338 -0.35662 0.34051 A3 A4 A1 A2 A6 1 0.10566 0.10087 -0.00177 0.00125 -0.00116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.77181888D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.82388 -0.78769 -0.03620 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00068030 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000040 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 10.60136 -0.00022 0.00000 0.00000 -0.00000 10.60136 R2 1.81997 0.00000 -0.00000 0.00000 0.00000 1.81997 R3 1.82091 -0.00008 -0.00002 0.00005 0.00004 1.82095 R4 1.82005 0.00000 -0.00000 0.00000 0.00000 1.82005 R5 1.82005 0.00000 -0.00000 0.00000 0.00000 1.82005 R6 8.93725 -0.00010 -0.00075 0.00000 -0.00074 8.93651 A1 1.83200 0.00000 0.00001 -0.00001 -0.00000 1.83200 A2 1.83635 -0.00000 0.00000 -0.00002 -0.00001 1.83634 A3 2.18886 0.00000 -0.00008 -0.00007 -0.00015 2.18871 A4 2.18776 -0.00000 -0.00017 -0.00012 -0.00029 2.18747 A5 2.68396 -0.00007 0.00112 -0.00008 0.00104 2.68500 A6 3.14159 0.00000 -0.00004 0.00036 0.00032 3.14191 D1 1.74128 -0.00000 0.00003 0.00134 0.00137 1.74264 D2 -1.74579 0.00000 -0.00103 0.00071 -0.00032 -1.74611 D3 2.76297 -0.00000 -0.00066 -0.00053 -0.00119 2.76179 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001543 0.001800 YES RMS Displacement 0.000680 0.001200 YES Predicted change in Energy=-7.855530D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.61 -DE/DX = -0.0002 ! ! R2 R(1,5) 0.9631 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.7294 -DE/DX = -0.0001 ! ! A1 A(5,1,6) 104.9657 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2153 -DE/DX = 0.0 ! ! A3 A(3,2,6) 125.4127 -DE/DX = 0.0 ! ! A4 A(4,2,6) 125.3496 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 153.7794 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 179.9997 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 99.7678 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -100.0261 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 158.3066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01435111 RMS(Int)= 0.00805015 Iteration 2 RMS(Cart)= 0.00007444 RMS(Int)= 0.00805006 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00805006 Iteration 1 RMS(Cart)= 0.00432638 RMS(Int)= 0.00243814 Iteration 2 RMS(Cart)= 0.00130872 RMS(Int)= 0.00268340 Iteration 3 RMS(Cart)= 0.00039646 RMS(Int)= 0.00284196 Iteration 4 RMS(Cart)= 0.00012015 RMS(Int)= 0.00289616 Iteration 5 RMS(Cart)= 0.00003642 RMS(Int)= 0.00291311 Iteration 6 RMS(Cart)= 0.00001104 RMS(Int)= 0.00291830 Iteration 7 RMS(Cart)= 0.00000335 RMS(Int)= 0.00291987 Iteration 8 RMS(Cart)= 0.00000101 RMS(Int)= 0.00292035 Iteration 9 RMS(Cart)= 0.00000031 RMS(Int)= 0.00292050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.224493 -0.377522 -1.581012 2 8 0 0.226827 0.369487 3.991051 3 1 0 0.987119 0.141066 4.536395 4 1 0 -0.297895 0.972454 4.528375 5 1 0 -0.729598 -1.159057 -1.332785 6 1 0 0.035999 0.033310 -0.735149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.640000 0.000000 3 H 6.257764 0.963130 0.000000 4 H 6.257191 0.963131 1.530533 0.000000 5 H 0.963091 5.620891 6.251776 6.251632 0.000000 6 H 0.975769 4.741982 5.357743 5.357067 1.537871 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.3762829 1.7449739 1.7442004 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5856759700 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000968 0.001524 -0.000596 Rot= 1.000000 -0.000013 0.000005 -0.000003 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.919997905 A.U. after 8 cycles NFock= 8 Conv=0.52D-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 0.003349269 0.005275337 0.009974188 2 8 -0.000030402 -0.000050117 -0.000339668 3 1 -0.000012540 0.000013773 0.000010178 4 1 0.000017176 -0.000006312 0.000010367 5 1 -0.000008560 -0.000010704 0.000379352 6 1 -0.003314943 -0.005221976 -0.010034417 ------------------------------------------------------------------- Cartesian Forces: Max 0.010034417 RMS 0.003928121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008742654 RMS 0.002640811 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 0.06910 R2 -0.01367 0.55457 R3 0.11002 -0.00129 0.29131 R4 0.00014 -0.00036 -0.00065 0.53681 R5 -0.00024 -0.00310 0.00018 -0.01115 0.53209 R6 -0.04173 0.00153 -0.10725 0.00013 0.00016 A1 0.01158 0.02491 0.02060 0.00304 0.00465 A2 -0.00225 0.00252 -0.00721 0.02268 0.02375 A3 0.00043 -0.00148 0.00315 -0.01128 -0.01177 A4 -0.00051 -0.00114 0.00013 -0.00995 -0.01018 A5 -0.02774 0.00116 -0.07148 0.00060 0.00069 A6 0.00025 -0.00024 0.00083 0.00043 0.00043 D1 -0.00327 0.00034 -0.00832 -0.00221 -0.00254 D2 0.00337 -0.00044 0.00873 0.00211 0.00239 D3 -0.00395 0.00109 -0.01113 0.00144 0.00123 R6 A1 A2 A3 A4 R6 0.04445 A1 -0.00766 0.15704 A2 0.00389 -0.00217 0.07345 A3 -0.00096 0.00044 -0.03455 0.01935 A4 0.00016 0.00041 -0.03336 0.01751 0.01750 A5 0.02966 -0.00597 0.00454 -0.00144 -0.00069 A6 0.00020 0.00013 0.00101 -0.00082 -0.00008 D1 0.00312 0.00039 -0.00838 0.00357 0.00369 D2 -0.00312 -0.00024 0.00875 -0.00362 -0.00398 D3 0.00380 0.00011 0.00212 -0.00244 -0.00175 A5 A6 D1 D2 D3 A5 0.02022 A6 0.00016 0.00103 D1 0.00159 -0.00016 0.00236 D2 -0.00157 0.00008 -0.00232 0.00242 D3 0.00239 0.00004 0.00139 -0.00136 0.00259 ITU= 0 Eigenvalues --- 0.00004 0.00009 0.00029 0.00041 0.00144 Eigenvalues --- 0.10423 0.15271 0.33445 0.52672 0.54564 Eigenvalues --- 0.556541000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.67605215D-04 EMin= 4.36194987D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05343192 RMS(Int)= 0.00255450 Iteration 2 RMS(Cart)= 0.00219322 RMS(Int)= 0.00084957 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00084956 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084956 Iteration 1 RMS(Cart)= 0.00046743 RMS(Int)= 0.00024708 Iteration 2 RMS(Cart)= 0.00013656 RMS(Int)= 0.00027143 Iteration 3 RMS(Cart)= 0.00003990 RMS(Int)= 0.00028658 Iteration 4 RMS(Cart)= 0.00001166 RMS(Int)= 0.00029156 Iteration 5 RMS(Cart)= 0.00000341 RMS(Int)= 0.00029306 Iteration 6 RMS(Cart)= 0.00000100 RMS(Int)= 0.00029350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.65805 -0.00356 0.00000 0.00000 -0.00000 10.65805 R2 1.81998 0.00011 0.00000 0.00019 0.00019 1.82016 R3 1.84394 -0.00874 0.00000 -0.02267 -0.02040 1.82353 R4 1.82005 -0.00001 0.00000 0.00008 0.00008 1.82013 R5 1.82005 -0.00001 0.00000 0.00012 0.00012 1.82017 R6 8.96105 0.00323 0.00000 0.08478 0.08726 9.04831 A1 1.83200 -0.00066 0.00000 -0.00079 -0.00079 1.83121 A2 1.83657 0.00005 0.00000 -0.00184 -0.00178 1.83479 A3 2.18865 -0.00001 0.00000 0.00299 0.00296 2.19161 A4 2.18768 0.00008 0.00000 0.00192 0.00197 2.18965 A5 2.70118 0.00208 0.00000 -0.09589 -0.09397 2.60721 A6 3.14190 -0.00000 0.00000 0.01454 0.01451 3.15641 D1 1.74345 0.00027 0.00000 0.00322 0.00348 1.74694 D2 -1.74692 -0.00027 0.00000 0.03322 0.03296 -1.71396 D3 2.76274 0.00031 0.00000 0.00841 0.00872 2.77146 Item Value Threshold Converged? Maximum Force 0.007293 0.000450 NO RMS Force 0.002484 0.000300 NO Maximum Displacement 0.139299 0.001800 NO RMS Displacement 0.052544 0.001200 NO Predicted change in Energy=-1.355888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.237912 -0.393976 -1.585170 2 8 0 0.227509 0.366823 3.983866 3 1 0 0.984146 0.139947 4.534979 4 1 0 -0.309181 0.956517 4.524209 5 1 0 -0.735657 -1.151368 -1.259071 6 1 0 0.069054 0.061795 -0.791939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.639999 0.000000 3 H 6.263763 0.963171 0.000000 4 H 6.257270 0.963195 1.529574 0.000000 5 H 0.963189 5.542651 6.180310 6.170202 0.000000 6 H 0.964971 4.788159 5.405512 5.404168 1.528900 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.3464180 1.7461692 1.7455351 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6372598240 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.013132 -0.016943 -0.007503 Rot= 0.999999 0.000865 -0.000947 -0.000318 Ang= 0.15 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920132237 A.U. after 9 cycles NFock= 9 Conv=0.10D-08 -V/T= 2.0032 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 0.000461364 0.000665023 0.001471288 2 8 0.000006896 0.000041290 -0.000116693 3 1 0.000048757 -0.000078019 -0.000088844 4 1 -0.000077637 -0.000003729 -0.000105965 5 1 0.000024019 0.000043395 -0.000018089 6 1 -0.000463400 -0.000667960 -0.001141697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471288 RMS 0.000518329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001154527 RMS 0.000351117 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= -1.34D-04 DEPred=-1.36D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.0049D+00 4.0543D-01 Trust test= 9.91D-01 RLast= 1.35D-01 DXMaxT set to 5.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06505 R2 -0.01425 0.55463 R3 0.09701 -0.00267 0.25113 R4 0.00022 -0.00036 -0.00047 0.53681 R5 -0.00045 -0.00309 -0.00035 -0.01116 0.53209 R6 -0.03741 0.00210 -0.09358 0.00006 0.00037 A1 0.01159 0.02475 0.02009 0.00305 0.00461 A2 -0.00003 0.00241 -0.00150 0.02269 0.02375 A3 -0.00046 -0.00143 0.00089 -0.01129 -0.01176 A4 -0.00126 -0.00108 -0.00171 -0.00996 -0.01017 A5 -0.02364 0.00147 -0.05928 0.00055 0.00082 A6 -0.00001 -0.00023 0.00019 0.00043 0.00043 D1 -0.00304 0.00040 -0.00750 -0.00221 -0.00253 D2 0.00300 -0.00049 0.00758 0.00211 0.00238 D3 -0.00330 0.00113 -0.00921 0.00144 0.00125 R6 A1 A2 A3 A4 R6 0.03988 A1 -0.00761 0.15722 A2 0.00168 -0.00170 0.07349 A3 -0.00008 0.00024 -0.03459 0.01937 A4 0.00089 0.00022 -0.03345 0.01756 0.01756 A5 0.02541 -0.00566 0.00313 -0.00089 -0.00027 A6 0.00045 0.00007 0.00100 -0.00082 -0.00007 D1 0.00287 0.00037 -0.00857 0.00365 0.00376 D2 -0.00273 -0.00024 0.00894 -0.00369 -0.00404 D3 0.00313 0.00017 0.00192 -0.00236 -0.00169 A5 A6 D1 D2 D3 A5 0.01664 A6 0.00032 0.00103 D1 0.00131 -0.00014 0.00235 D2 -0.00121 0.00006 -0.00230 0.00238 D3 0.00184 0.00006 0.00135 -0.00130 0.00250 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00009 0.00031 0.00043 0.00145 Eigenvalues --- 0.10465 0.15222 0.29441 0.52672 0.54564 Eigenvalues --- 0.556591000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.93270567D-06 EMin= 4.32748064D-05 Quartic linear search produced a step of 0.12752. Iteration 1 RMS(Cart)= 0.04278809 RMS(Int)= 0.00183268 Iteration 2 RMS(Cart)= 0.00150921 RMS(Int)= 0.00033354 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00033354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033354 Iteration 1 RMS(Cart)= 0.00009562 RMS(Int)= 0.00005119 Iteration 2 RMS(Cart)= 0.00002817 RMS(Int)= 0.00005626 Iteration 3 RMS(Cart)= 0.00000830 RMS(Int)= 0.00005944 Iteration 4 RMS(Cart)= 0.00000245 RMS(Int)= 0.00006050 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00006082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.65805 -0.00059 -0.00000 0.00000 0.00000 10.65805 R2 1.82016 -0.00005 0.00002 -0.00018 -0.00016 1.82000 R3 1.82353 -0.00115 -0.00260 -0.00157 -0.00368 1.81985 R4 1.82013 0.00001 0.00001 -0.00010 -0.00009 1.82004 R5 1.82017 -0.00002 0.00002 -0.00016 -0.00014 1.82003 R6 9.04831 0.00027 0.01113 -0.02194 -0.01031 9.03800 A1 1.83121 0.00000 -0.00010 0.00073 0.00062 1.83184 A2 1.83479 0.00017 -0.00023 0.00139 0.00074 1.83553 A3 2.19161 -0.00008 0.00038 -0.01563 -0.01580 2.17582 A4 2.18965 -0.00007 0.00025 0.03216 0.03201 2.22167 A5 2.60721 0.00024 -0.01198 0.02911 0.01744 2.62465 A6 3.15641 -0.00002 0.00185 -0.02439 -0.02255 3.13386 D1 1.74694 0.00001 0.00044 0.09451 0.09532 1.84226 D2 -1.71396 -0.00002 0.00420 0.14719 0.15102 -1.56294 D3 2.77146 0.00005 0.00111 0.04206 0.04377 2.81522 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.075985 0.001800 NO RMS Displacement 0.042765 0.001200 NO Predicted change in Energy=-2.781146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.217676 -0.404432 -1.585075 2 8 0 0.232625 0.381296 3.981742 3 1 0 0.999719 0.168248 4.523764 4 1 0 -0.331411 0.922090 4.544772 5 1 0 -0.775867 -1.124100 -1.271915 6 1 0 0.090568 0.036636 -0.786413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.640000 0.000000 3 H 6.255232 0.963125 0.000000 4 H 6.272768 0.963119 1.529911 0.000000 5 H 0.963104 5.557354 6.197803 6.182093 0.000000 6 H 0.963025 4.782706 5.389050 5.420667 1.527655 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.8613837 1.7462076 1.7442344 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6451063587 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.023285 -0.005881 -0.001369 Rot= 0.999996 0.001716 0.001303 0.002017 Ang= 0.34 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920133289 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0032 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 -0.000166799 -0.000213249 -0.000126648 2 8 -0.000018129 -0.000030960 -0.000238156 3 1 0.000051843 -0.000043977 -0.000037159 4 1 -0.000059123 0.000031654 -0.000035489 5 1 0.000010535 -0.000002137 -0.000017961 6 1 0.000181672 0.000258670 0.000455414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455414 RMS 0.000161048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330992 RMS 0.000120257 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.05D-06 DEPred=-2.78D-06 R= 3.78D-01 Trust test= 3.78D-01 RLast= 1.90D-01 DXMaxT set to 5.98D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06966 R2 -0.01488 0.55450 R3 0.11565 -0.00397 0.31870 R4 0.00184 -0.00027 0.00408 0.53687 R5 0.00116 -0.00304 0.00441 -0.01103 0.53227 R6 -0.04177 0.00274 -0.11151 -0.00155 -0.00122 A1 0.01322 0.02482 0.02495 0.00319 0.00480 A2 0.00460 0.00296 0.01001 0.02247 0.02378 A3 -0.00313 -0.00173 -0.00589 -0.01120 -0.01181 A4 -0.00407 -0.00136 -0.00902 -0.00991 -0.01026 A5 -0.02959 0.00174 -0.07992 -0.00066 -0.00050 A6 0.00021 -0.00024 0.00092 0.00048 0.00047 D1 -0.00441 0.00037 -0.01169 -0.00235 -0.00271 D2 0.00435 -0.00043 0.01158 0.00221 0.00252 D3 -0.00389 0.00122 -0.01163 0.00122 0.00104 R6 A1 A2 A3 A4 R6 0.04398 A1 -0.00921 0.15740 A2 -0.00300 -0.00170 0.07136 A3 0.00261 0.00021 -0.03350 0.01882 A4 0.00371 0.00015 -0.03247 0.01707 0.01715 A5 0.03117 -0.00701 0.00031 0.00080 0.00159 A6 0.00024 0.00012 0.00111 -0.00089 -0.00014 D1 0.00421 0.00019 -0.00869 0.00374 0.00389 D2 -0.00407 -0.00010 0.00892 -0.00371 -0.00409 D3 0.00368 -0.00005 0.00127 -0.00199 -0.00131 A5 A6 D1 D2 D3 A5 0.02282 A6 0.00010 0.00104 D1 0.00249 -0.00018 0.00252 D2 -0.00231 0.00010 -0.00245 0.00250 D3 0.00261 0.00003 0.00153 -0.00148 0.00258 ITU= 0 1 0 Eigenvalues --- 0.00004 0.00008 0.00037 0.00053 0.00145 Eigenvalues --- 0.10045 0.15262 0.36722 0.52732 0.54561 Eigenvalues --- 0.556531000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.61D-05 Eigenvector: D2 D1 A5 D3 A4 1 0.78626 0.51029 -0.18290 0.17197 0.16057 R6 A3 A6 A2 R3 1 0.13838 -0.09437 -0.06725 -0.00309 0.00228 Eigenvalue 2 is 7.78D-05 Eigenvector: D1 D3 A5 R6 D2 1 0.63785 -0.61693 0.31948 -0.24278 -0.16432 A3 A4 A6 A2 R3 1 -0.14095 -0.05401 0.04131 0.00668 -0.00224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.84851082D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.04637 0.95363 Iteration 1 RMS(Cart)= 0.06287773 RMS(Int)= 0.00409899 Iteration 2 RMS(Cart)= 0.00328496 RMS(Int)= 0.00049856 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00049844 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049844 Iteration 1 RMS(Cart)= 0.00018647 RMS(Int)= 0.00010468 Iteration 2 RMS(Cart)= 0.00005638 RMS(Int)= 0.00011520 Iteration 3 RMS(Cart)= 0.00001705 RMS(Int)= 0.00012198 Iteration 4 RMS(Cart)= 0.00000515 RMS(Int)= 0.00012430 Iteration 5 RMS(Cart)= 0.00000156 RMS(Int)= 0.00012502 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.00012524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.65805 -0.00007 -0.00000 0.00000 0.00000 10.65805 R2 1.82000 -0.00001 0.00015 -0.00013 0.00003 1.82003 R3 1.81985 0.00033 0.00351 -0.00308 0.00142 1.82127 R4 1.82004 0.00003 0.00008 -0.00005 0.00003 1.82007 R5 1.82003 0.00003 0.00014 -0.00008 0.00006 1.82009 R6 9.03800 -0.00024 0.00983 -0.05781 -0.04693 8.99108 A1 1.83184 0.00003 -0.00060 0.00067 0.00007 1.83191 A2 1.83553 0.00008 -0.00071 0.00211 0.00070 1.83624 A3 2.17582 -0.00004 0.01507 -0.00440 0.00984 2.18565 A4 2.22167 -0.00005 -0.03053 -0.00830 -0.03950 2.18216 A5 2.62465 -0.00017 -0.01663 0.07926 0.06330 2.68795 A6 3.13386 -0.00000 0.02151 -0.00887 0.01263 3.14649 D1 1.84226 -0.00003 -0.09090 -0.00134 -0.09206 1.75020 D2 -1.56294 0.00001 -0.14402 -0.05895 -0.20315 -1.76609 D3 2.81522 -0.00002 -0.04174 -0.03369 -0.07490 2.74032 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.101732 0.001800 NO RMS Displacement 0.063760 0.001200 NO Predicted change in Energy=-2.585535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.227031 -0.376528 -1.579431 2 8 0 0.223245 0.362927 3.993724 3 1 0 0.987718 0.141791 4.536239 4 1 0 -0.296397 0.974237 4.526578 5 1 0 -0.726310 -1.158534 -1.321008 6 1 0 0.036734 0.035845 -0.749227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.640000 0.000000 3 H 6.256652 0.963142 0.000000 4 H 6.254016 0.963151 1.530362 0.000000 5 H 0.963118 5.609177 6.239878 6.239214 0.000000 6 H 0.963775 4.757873 5.371382 5.368954 1.528303 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.6153959 1.7451401 1.7444092 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6405071688 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.014382 0.021493 0.011819 Rot= 0.999993 -0.003079 -0.000380 -0.002212 Ang= -0.44 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920135211 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0032 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 0.000062751 0.000091584 0.000487062 2 8 -0.000019921 -0.000023830 -0.000293383 3 1 -0.000006594 -0.000004151 -0.000008050 4 1 0.000002205 -0.000013607 -0.000013844 5 1 0.000010424 0.000019158 -0.000013923 6 1 -0.000048865 -0.000069154 -0.000157863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487062 RMS 0.000143345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272853 RMS 0.000092366 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.92D-06 DEPred=-2.59D-06 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 1.0049D+00 7.5529D-01 Trust test= 7.43D-01 RLast= 2.52D-01 DXMaxT set to 7.55D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07439 R2 -0.01311 0.55357 R3 0.12857 0.00010 0.35368 R4 0.00016 0.00023 -0.00001 0.53693 R5 0.00013 -0.00285 0.00184 -0.01081 0.53256 R6 -0.04652 0.00088 -0.12474 0.00021 -0.00014 A1 0.01173 0.02622 0.02177 0.00234 0.00441 A2 -0.00464 0.00616 -0.01242 0.02189 0.02422 A3 0.00155 -0.00337 0.00547 -0.01089 -0.01203 A4 0.00039 -0.00301 0.00175 -0.00955 -0.01043 A5 -0.03328 0.00089 -0.08991 0.00035 0.00019 A6 0.00063 -0.00043 0.00195 0.00056 0.00050 D1 -0.00372 -0.00017 -0.01021 -0.00213 -0.00267 D2 0.00379 0.00010 0.01043 0.00189 0.00238 D3 -0.00489 0.00129 -0.01423 0.00126 0.00110 R6 A1 A2 A3 A4 R6 0.04875 A1 -0.00763 0.15546 A2 0.00671 -0.00692 0.06445 A3 -0.00231 0.00288 -0.02991 0.01696 A4 -0.00097 0.00281 -0.02867 0.01510 0.01508 A5 0.03500 -0.00647 0.00569 -0.00191 -0.00096 A6 -0.00021 0.00041 0.00166 -0.00117 -0.00043 D1 0.00348 0.00094 -0.00705 0.00290 0.00304 D2 -0.00349 -0.00084 0.00691 -0.00268 -0.00307 D3 0.00472 -0.00028 0.00141 -0.00205 -0.00134 A5 A6 D1 D2 D3 A5 0.02568 A6 -0.00014 0.00100 D1 0.00221 -0.00029 0.00227 D2 -0.00215 0.00021 -0.00217 0.00222 D3 0.00328 0.00003 0.00160 -0.00158 0.00267 ITU= 1 0 1 0 Eigenvalues --- 0.00005 0.00010 0.00038 0.00041 0.00140 Eigenvalues --- 0.08869 0.15244 0.40215 0.52729 0.54543 Eigenvalues --- 0.555821000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.21D-05 Eigenvector: D1 D2 A3 A4 A5 1 0.68630 0.68401 -0.14150 0.13364 -0.10616 R6 D3 A6 R3 A1 1 0.07337 -0.06208 -0.05224 -0.00204 -0.00079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.33583132D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.66556 0.16508 0.16936 Iteration 1 RMS(Cart)= 0.01413465 RMS(Int)= 0.00025289 Iteration 2 RMS(Cart)= 0.00016833 RMS(Int)= 0.00014370 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014370 Iteration 1 RMS(Cart)= 0.00007493 RMS(Int)= 0.00004144 Iteration 2 RMS(Cart)= 0.00002248 RMS(Int)= 0.00004558 Iteration 3 RMS(Cart)= 0.00000674 RMS(Int)= 0.00004823 Iteration 4 RMS(Cart)= 0.00000202 RMS(Int)= 0.00004913 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00004941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.65805 -0.00027 -0.00000 0.00000 0.00000 10.65806 R2 1.82003 -0.00002 0.00002 -0.00010 -0.00008 1.81995 R3 1.82127 -0.00022 0.00015 -0.00029 -0.00053 1.82074 R4 1.82007 -0.00001 0.00000 -0.00005 -0.00004 1.82003 R5 1.82009 -0.00002 0.00000 -0.00007 -0.00007 1.82002 R6 8.99108 -0.00005 0.01744 -0.00286 0.01416 9.00524 A1 1.83191 0.00001 -0.00013 0.00032 0.00019 1.83209 A2 1.83624 0.00001 -0.00036 0.00101 0.00064 1.83688 A3 2.18565 -0.00000 -0.00061 0.00217 0.00158 2.18723 A4 2.18216 -0.00000 0.00779 0.00332 0.01110 2.19327 A5 2.68795 -0.00003 -0.02412 0.00458 -0.01982 2.66813 A6 3.14649 -0.00000 -0.00040 -0.00984 -0.01025 3.13624 D1 1.75020 -0.00000 0.01464 -0.02256 -0.00801 1.74219 D2 -1.76609 0.00000 0.04236 -0.00388 0.03858 -1.72751 D3 2.74032 0.00001 0.01764 0.01600 0.03353 2.77385 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.029502 0.001800 NO RMS Displacement 0.014197 0.001200 NO Predicted change in Energy=-1.865632D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.225647 -0.384257 -1.581643 2 8 0 0.227166 0.371556 3.989112 3 1 0 0.986169 0.138634 4.534329 4 1 0 -0.301675 0.965958 4.531884 5 1 0 -0.731230 -1.156000 -1.305396 6 1 0 0.043176 0.043847 -0.761412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.640000 0.000000 3 H 6.256758 0.963120 0.000000 4 H 6.261315 0.963113 1.530691 0.000000 5 H 0.963076 5.593189 6.223177 6.225838 0.000000 6 H 0.963492 4.765367 5.379879 5.384068 1.528154 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.5636333 1.7452055 1.7444723 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6421557654 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.003232 -0.004670 -0.004531 Rot= 0.999999 0.001059 -0.000058 0.000572 Ang= 0.14 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920135285 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0032 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 0.000003590 0.000014841 0.000222890 2 8 -0.000036852 -0.000067206 -0.000378162 3 1 -0.000020285 0.000028410 0.000030322 4 1 0.000031158 -0.000003366 0.000033875 5 1 -0.000003236 -0.000008256 0.000007704 6 1 0.000025625 0.000035577 0.000083371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378162 RMS 0.000108544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196112 RMS 0.000066052 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.46D-08 DEPred=-1.87D-07 R= 4.00D-01 Trust test= 4.00D-01 RLast= 5.92D-02 DXMaxT set to 7.55D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07453 R2 -0.01199 0.55401 R3 0.12526 0.00179 0.33437 R4 -0.00113 -0.00013 -0.00341 0.53706 R5 -0.00049 -0.00288 -0.00014 -0.01080 0.53262 R6 -0.04763 -0.00058 -0.12429 0.00146 0.00033 A1 0.00979 0.02556 0.01692 0.00242 0.00414 A2 -0.01404 0.00246 -0.03575 0.02293 0.02363 A3 0.00633 -0.00150 0.01749 -0.01137 -0.01171 A4 0.00503 -0.00124 0.01342 -0.01001 -0.01012 A5 -0.03364 -0.00018 -0.08867 0.00114 0.00040 A6 0.00092 -0.00029 0.00244 0.00047 0.00050 D1 -0.00286 0.00003 -0.00801 -0.00220 -0.00264 D2 0.00303 -0.00012 0.00835 0.00189 0.00228 D3 -0.00573 0.00077 -0.01610 0.00141 0.00100 R6 A1 A2 A3 A4 R6 0.05071 A1 -0.00560 0.15599 A2 0.01639 -0.00441 0.07749 A3 -0.00718 0.00167 -0.03617 0.01996 A4 -0.00570 0.00167 -0.03464 0.01796 0.01780 A5 0.03596 -0.00490 0.01239 -0.00529 -0.00425 A6 -0.00058 0.00023 0.00074 -0.00071 0.00001 D1 0.00261 0.00087 -0.00783 0.00327 0.00339 D2 -0.00274 -0.00074 0.00747 -0.00294 -0.00331 D3 0.00564 0.00020 0.00335 -0.00300 -0.00225 A5 A6 D1 D2 D3 A5 0.02620 A6 -0.00041 0.00104 D1 0.00160 -0.00023 0.00229 D2 -0.00157 0.00015 -0.00217 0.00223 D3 0.00394 -0.00009 0.00146 -0.00144 0.00293 ITU= 0 1 0 1 0 Eigenvalues --- 0.00006 0.00012 0.00040 0.00052 0.00145 Eigenvalues --- 0.10164 0.15305 0.39706 0.52785 0.54573 Eigenvalues --- 0.556081000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.62D-05 Eigenvector: D1 D2 A3 A4 A5 1 0.69687 0.66496 -0.14883 0.13092 -0.12177 D3 R6 A6 R3 A1 1 -0.08725 0.08689 -0.05397 -0.00104 -0.00096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.11641317D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81215 0.24643 -0.04410 -0.01449 Iteration 1 RMS(Cart)= 0.00633858 RMS(Int)= 0.00004706 Iteration 2 RMS(Cart)= 0.00003105 RMS(Int)= 0.00002051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002051 Iteration 1 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.65806 -0.00020 -0.00000 0.00000 -0.00000 10.65805 R2 1.81995 0.00001 0.00001 0.00001 0.00003 1.81998 R3 1.82074 -0.00002 0.00013 -0.00002 0.00015 1.82088 R4 1.82003 -0.00001 0.00001 0.00001 0.00002 1.82006 R5 1.82002 -0.00000 0.00001 0.00002 0.00004 1.82006 R6 9.00524 -0.00012 -0.00556 -0.00081 -0.00633 8.99891 A1 1.83209 -0.00001 -0.00002 -0.00005 -0.00007 1.83202 A2 1.83688 -0.00006 -0.00007 -0.00046 -0.00051 1.83637 A3 2.18723 0.00003 0.00005 0.00235 0.00241 2.18964 A4 2.19327 0.00003 -0.00394 -0.00143 -0.00535 2.18792 A5 2.66813 -0.00008 0.00768 0.00115 0.00886 2.67699 A6 3.13624 0.00000 0.00234 0.00433 0.00667 3.14291 D1 1.74219 0.00000 -0.00251 -0.00103 -0.00351 1.73868 D2 -1.72751 -0.00000 -0.01696 0.00016 -0.01683 -1.74434 D3 2.77385 -0.00001 -0.01005 0.00178 -0.00824 2.76560 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.013050 0.001800 NO RMS Displacement 0.006354 0.001200 NO Predicted change in Energy=-5.259717D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.227383 -0.380315 -1.580941 2 8 0 0.226926 0.368906 3.990582 3 1 0 0.985920 0.138940 4.537087 4 1 0 -0.299447 0.969571 4.528873 5 1 0 -0.728122 -1.157899 -1.312301 6 1 0 0.040064 0.040535 -0.756425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.640000 0.000000 3 H 6.258753 0.963132 0.000000 4 H 6.257572 0.963133 1.530419 0.000000 5 H 0.963091 5.600341 6.231779 6.231308 0.000000 6 H 0.963571 4.762019 5.378252 5.377058 1.528186 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.7547724 1.7451158 1.7443807 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6414525332 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002088 0.003063 0.001447 Rot= 1.000000 -0.000445 -0.000156 -0.000389 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920135348 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0032 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 0.000019288 0.000030365 0.000299957 2 8 -0.000025951 -0.000042272 -0.000315570 3 1 -0.000003543 0.000003020 0.000000798 4 1 0.000004016 -0.000003069 0.000000298 5 1 0.000000830 0.000001531 -0.000002115 6 1 0.000005360 0.000010425 0.000016632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315570 RMS 0.000103758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216796 RMS 0.000067116 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.25D-08 DEPred=-5.26D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.37D-02 DXMaxT set to 7.55D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07781 R2 -0.01292 0.55377 R3 0.13612 -0.00130 0.36874 R4 -0.00043 -0.00047 -0.00194 0.53656 R5 -0.00036 -0.00316 -0.00026 -0.01132 0.53214 R6 -0.05037 0.00017 -0.13376 0.00064 0.00007 A1 0.01193 0.02531 0.02325 0.00262 0.00412 A2 -0.00751 0.00016 -0.02011 0.02089 0.02092 A3 0.00302 -0.00031 0.00956 -0.01032 -0.01032 A4 0.00173 -0.00008 0.00543 -0.00904 -0.00880 A5 -0.03549 0.00034 -0.09506 0.00071 0.00032 A6 0.00067 -0.00023 0.00179 0.00049 0.00057 D1 -0.00374 0.00025 -0.01042 -0.00204 -0.00240 D2 0.00396 -0.00038 0.01083 0.00171 0.00198 D3 -0.00541 0.00074 -0.01549 0.00131 0.00092 R6 A1 A2 A3 A4 R6 0.05285 A1 -0.00759 0.15690 A2 0.00927 -0.00164 0.07427 A3 -0.00356 0.00027 -0.03435 0.01893 A4 -0.00213 0.00024 -0.03331 0.01719 0.01727 A5 0.03738 -0.00620 0.00821 -0.00315 -0.00214 A6 -0.00032 0.00009 0.00033 -0.00051 0.00021 D1 0.00347 0.00049 -0.00785 0.00328 0.00344 D2 -0.00368 -0.00030 0.00762 -0.00301 -0.00342 D3 0.00525 0.00021 0.00289 -0.00275 -0.00204 A5 A6 D1 D2 D3 A5 0.02713 A6 -0.00027 0.00109 D1 0.00210 -0.00019 0.00232 D2 -0.00212 0.00009 -0.00221 0.00231 D3 0.00367 -0.00010 0.00147 -0.00145 0.00285 ITU= 0 0 1 0 1 0 Eigenvalues --- 0.00006 0.00011 0.00040 0.00051 0.00150 Eigenvalues --- 0.10334 0.15301 0.42583 0.52578 0.54570 Eigenvalues --- 0.555831000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.92D-05 Eigenvector: D1 D2 A5 A3 A4 1 0.68158 0.66918 -0.16559 -0.14640 0.13058 R6 D3 A6 R3 A1 1 0.11628 -0.07946 -0.04357 -0.00207 -0.00135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-8.15227775D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.79813 0.17643 0.03755 0.00302 -0.01513 Iteration 1 RMS(Cart)= 0.00063856 RMS(Int)= 0.00000628 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000625 Iteration 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.65805 -0.00022 0.00000 0.00000 -0.00000 10.65805 R2 1.81998 -0.00000 -0.00001 0.00000 -0.00001 1.81997 R3 1.82088 -0.00007 -0.00006 0.00007 0.00003 1.82091 R4 1.82006 -0.00000 -0.00000 0.00000 -0.00000 1.82005 R5 1.82006 -0.00000 -0.00001 0.00000 -0.00001 1.82005 R6 8.99891 -0.00010 0.00019 -0.00004 0.00017 8.99908 A1 1.83202 0.00000 0.00002 -0.00001 0.00001 1.83203 A2 1.83637 -0.00001 0.00011 -0.00012 -0.00001 1.83636 A3 2.18964 0.00000 -0.00065 0.00018 -0.00046 2.18918 A4 2.18792 0.00000 0.00080 -0.00007 0.00074 2.18867 A5 2.67699 -0.00007 -0.00025 -0.00004 -0.00028 2.67671 A6 3.14291 -0.00000 -0.00127 -0.00011 -0.00138 3.14153 D1 1.73868 -0.00000 0.00124 0.00004 0.00128 1.73996 D2 -1.74434 0.00000 0.00224 -0.00001 0.00223 -1.74211 D3 2.76560 -0.00000 0.00057 0.00000 0.00056 2.76617 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000986 0.001800 YES RMS Displacement 0.000638 0.001200 YES Predicted change in Energy=-1.062101D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.64 -DE/DX = -0.0002 ! ! R2 R(1,5) 0.9631 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.762 -DE/DX = -0.0001 ! ! A1 A(5,1,6) 104.967 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2163 -DE/DX = 0.0 ! ! A3 A(3,2,6) 125.4572 -DE/DX = 0.0 ! ! A4 A(4,2,6) 125.3587 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 153.3802 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0756 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 99.6188 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -99.9435 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 158.4575 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01442608 RMS(Int)= 0.00803630 Iteration 2 RMS(Cart)= 0.00007502 RMS(Int)= 0.00803620 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00803620 Iteration 1 RMS(Cart)= 0.00433379 RMS(Int)= 0.00242549 Iteration 2 RMS(Cart)= 0.00130645 RMS(Int)= 0.00266902 Iteration 3 RMS(Cart)= 0.00039441 RMS(Int)= 0.00282589 Iteration 4 RMS(Cart)= 0.00011912 RMS(Int)= 0.00287931 Iteration 5 RMS(Cart)= 0.00003598 RMS(Int)= 0.00289596 Iteration 6 RMS(Cart)= 0.00001087 RMS(Int)= 0.00290103 Iteration 7 RMS(Cart)= 0.00000328 RMS(Int)= 0.00290257 Iteration 8 RMS(Cart)= 0.00000099 RMS(Int)= 0.00290303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.227415 -0.381776 -1.596346 2 8 0 0.228888 0.372527 4.004699 3 1 0 0.988536 0.142894 4.550431 4 1 0 -0.297283 0.973064 4.543325 5 1 0 -0.731198 -1.161790 -1.340753 6 1 0 0.036431 0.034819 -0.754481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.669999 0.000000 3 H 6.287820 0.963130 0.000000 4 H 6.287769 0.963130 1.530543 0.000000 5 H 0.963093 5.643559 6.274212 6.274414 0.000000 6 H 0.975656 4.775027 5.390757 5.390586 1.537805 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.1057726 1.7268405 1.7260988 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5368635927 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001487 0.001084 -0.000853 Rot= 1.000000 0.000069 0.000042 0.000077 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.919982282 A.U. after 8 cycles NFock= 8 Conv=0.50D-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 0.003361237 0.005300323 0.009841716 2 8 -0.000030458 -0.000050437 -0.000335358 3 1 -0.000013949 0.000015397 0.000011790 4 1 0.000019120 -0.000006757 0.000012030 5 1 -0.000006919 -0.000008240 0.000376787 6 1 -0.003329031 -0.005250285 -0.009906966 ------------------------------------------------------------------- Cartesian Forces: Max 0.009906966 RMS 0.003896621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008700005 RMS 0.002623734 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 0.07781 R2 -0.01292 0.55377 R3 0.13612 -0.00130 0.36874 R4 -0.00043 -0.00047 -0.00194 0.53656 R5 -0.00036 -0.00316 -0.00026 -0.01132 0.53214 R6 -0.05037 0.00017 -0.13376 0.00064 0.00007 A1 0.01193 0.02531 0.02325 0.00262 0.00412 A2 -0.00751 0.00016 -0.02011 0.02089 0.02092 A3 0.00302 -0.00031 0.00956 -0.01032 -0.01032 A4 0.00173 -0.00008 0.00543 -0.00904 -0.00880 A5 -0.03549 0.00034 -0.09506 0.00071 0.00032 A6 0.00067 -0.00023 0.00179 0.00049 0.00057 D1 -0.00374 0.00025 -0.01042 -0.00204 -0.00240 D2 0.00396 -0.00038 0.01083 0.00171 0.00198 D3 -0.00541 0.00074 -0.01549 0.00131 0.00092 R6 A1 A2 A3 A4 R6 0.05285 A1 -0.00759 0.15690 A2 0.00927 -0.00164 0.07427 A3 -0.00356 0.00027 -0.03435 0.01893 A4 -0.00213 0.00024 -0.03331 0.01719 0.01727 A5 0.03738 -0.00620 0.00821 -0.00315 -0.00214 A6 -0.00032 0.00009 0.00033 -0.00051 0.00021 D1 0.00347 0.00049 -0.00785 0.00328 0.00344 D2 -0.00368 -0.00030 0.00762 -0.00301 -0.00342 D3 0.00525 0.00021 0.00289 -0.00275 -0.00204 A5 A6 D1 D2 D3 A5 0.02713 A6 -0.00027 0.00109 D1 0.00210 -0.00019 0.00232 D2 -0.00212 0.00009 -0.00221 0.00231 D3 0.00367 -0.00010 0.00147 -0.00145 0.00285 ITU= 0 Eigenvalues --- 0.00006 0.00011 0.00040 0.00051 0.00150 Eigenvalues --- 0.10334 0.15301 0.42462 0.52578 0.54570 Eigenvalues --- 0.555831000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.40477151D-04 EMin= 5.92565547D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10399945 RMS(Int)= 0.00986095 Iteration 2 RMS(Cart)= 0.00809878 RMS(Int)= 0.00335416 Iteration 3 RMS(Cart)= 0.00004240 RMS(Int)= 0.00335390 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00335390 Iteration 1 RMS(Cart)= 0.00188930 RMS(Int)= 0.00093377 Iteration 2 RMS(Cart)= 0.00052701 RMS(Int)= 0.00102344 Iteration 3 RMS(Cart)= 0.00014710 RMS(Int)= 0.00107659 Iteration 4 RMS(Cart)= 0.00004107 RMS(Int)= 0.00109320 Iteration 5 RMS(Cart)= 0.00001147 RMS(Int)= 0.00109796 Iteration 6 RMS(Cart)= 0.00000320 RMS(Int)= 0.00109930 Iteration 7 RMS(Cart)= 0.00000089 RMS(Int)= 0.00109968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 -0.00351 0.00000 0.00000 0.00000 10.71475 R2 1.81998 0.00011 0.00000 0.00032 0.00032 1.82030 R3 1.84372 -0.00870 0.00000 -0.02050 -0.01225 1.83147 R4 1.82005 -0.00001 0.00000 0.00012 0.00012 1.82017 R5 1.82005 -0.00001 0.00000 0.00018 0.00018 1.82023 R6 9.02349 0.00319 0.00000 0.14673 0.15617 9.17966 A1 1.83204 -0.00066 0.00000 -0.00156 -0.00155 1.83049 A2 1.83659 0.00005 0.00000 -0.00446 -0.00460 1.83199 A3 2.18912 -0.00001 0.00000 0.01066 0.01029 2.19941 A4 2.18887 0.00008 0.00000 0.00999 0.00989 2.19876 A5 2.69311 0.00209 0.00000 -0.18900 -0.18039 2.51272 A6 3.14153 0.00000 0.00000 0.02617 0.02593 3.16746 D1 1.74078 0.00027 0.00000 0.00336 0.00415 1.74493 D2 -1.74293 -0.00027 0.00000 0.09683 0.09603 -1.64689 D3 2.76713 0.00031 0.00000 0.04397 0.04503 2.81215 Item Value Threshold Converged? Maximum Force 0.007282 0.000450 NO RMS Force 0.002472 0.000300 NO Maximum Displacement 0.263909 0.001800 NO RMS Displacement 0.101488 0.001200 NO Predicted change in Energy=-1.252540D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.254758 -0.417618 -1.605371 2 8 0 0.235083 0.374104 3.987672 3 1 0 0.983033 0.142953 4.548812 4 1 0 -0.323845 0.934548 4.536584 5 1 0 -0.746041 -1.140862 -1.201099 6 1 0 0.104486 0.086612 -0.859722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.670000 0.000000 3 H 6.302407 0.963191 0.000000 4 H 6.289415 0.963226 1.527973 0.000000 5 H 0.963264 5.493729 6.139979 6.116091 0.000000 6 H 0.969173 4.857667 5.479713 5.479286 1.531870 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.8794109 1.7291369 1.7282841 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5707848378 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.024938 -0.034137 -0.017214 Rot= 0.999995 0.002310 -0.002206 -0.000654 Ang= 0.37 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920082051 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0032 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 0.002114597 0.002940674 0.004448303 2 8 0.000044756 0.000125253 0.000191494 3 1 0.000194633 -0.000218190 -0.000231525 4 1 -0.000259323 0.000053375 -0.000259677 5 1 0.000043084 0.000070783 0.000065886 6 1 -0.002137748 -0.002971894 -0.004214480 ------------------------------------------------------------------- Cartesian Forces: Max 0.004448303 RMS 0.001891687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004488229 RMS 0.001314648 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.98D-05 DEPred=-1.25D-04 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 1.2702D+00 7.8944D-01 Trust test= 7.97D-01 RLast= 2.63D-01 DXMaxT set to 7.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.05143 R2 -0.01286 0.55384 R3 0.05721 -0.00036 0.14079 R4 0.00017 -0.00052 -0.00074 0.53659 R5 -0.00006 -0.00319 0.00034 -0.01131 0.53215 R6 -0.02358 0.00009 -0.05385 0.00005 -0.00023 A1 0.00760 0.02524 0.00952 0.00278 0.00420 A2 -0.00242 -0.00023 -0.00888 0.02107 0.02102 A3 0.00079 -0.00013 0.00478 -0.01041 -0.01037 A4 0.00040 0.00009 0.00321 -0.00914 -0.00885 A5 -0.01332 -0.00004 -0.03234 0.00046 0.00020 A6 0.00011 -0.00018 0.00061 0.00047 0.00055 D1 -0.00129 0.00023 -0.00324 -0.00208 -0.00242 D2 0.00107 -0.00034 0.00254 0.00174 0.00200 D3 -0.00191 0.00065 -0.00587 0.00129 0.00091 R6 A1 A2 A3 A4 R6 0.02565 A1 -0.00317 0.15627 A2 0.00421 -0.00041 0.07527 A3 -0.00135 -0.00028 -0.03486 0.01919 A4 -0.00083 -0.00015 -0.03392 0.01749 0.01758 A5 0.01498 -0.00221 0.00570 -0.00212 -0.00180 A6 0.00024 -0.00006 0.00020 -0.00044 0.00029 D1 0.00099 0.00091 -0.00825 0.00345 0.00353 D2 -0.00075 -0.00081 0.00801 -0.00317 -0.00349 D3 0.00172 0.00087 0.00263 -0.00265 -0.00204 A5 A6 D1 D2 D3 A5 0.01009 A6 -0.00001 0.00110 D1 0.00011 -0.00015 0.00210 D2 0.00016 0.00005 -0.00195 0.00201 D3 0.00110 -0.00008 0.00116 -0.00110 0.00247 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00014 0.00040 0.00103 0.00159 Eigenvalues --- 0.10439 0.14966 0.17444 0.52576 0.54569 Eigenvalues --- 0.555891000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.98028902D-04 EMin= 6.30760376D-05 Quartic linear search produced a step of 1.45288. Iteration 1 RMS(Cart)= 0.11957179 RMS(Int)= 0.18152036 Iteration 2 RMS(Cart)= 0.11583890 RMS(Int)= 0.09262529 Iteration 3 RMS(Cart)= 0.05891261 RMS(Int)= 0.03286725 Iteration 4 RMS(Cart)= 0.01694122 RMS(Int)= 0.02698517 Iteration 5 RMS(Cart)= 0.00032642 RMS(Int)= 0.02698221 Iteration 6 RMS(Cart)= 0.00000789 RMS(Int)= 0.02698221 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.02698221 Iteration 1 RMS(Cart)= 0.01090180 RMS(Int)= 0.00440533 Iteration 2 RMS(Cart)= 0.00247425 RMS(Int)= 0.00477726 Iteration 3 RMS(Cart)= 0.00056300 RMS(Int)= 0.00495474 Iteration 4 RMS(Cart)= 0.00012819 RMS(Int)= 0.00499919 Iteration 5 RMS(Cart)= 0.00002919 RMS(Int)= 0.00500952 Iteration 6 RMS(Cart)= 0.00000665 RMS(Int)= 0.00501188 Iteration 7 RMS(Cart)= 0.00000151 RMS(Int)= 0.00501241 Iteration 8 RMS(Cart)= 0.00000034 RMS(Int)= 0.00501254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 -0.00155 0.00000 0.00000 0.00000 10.71475 R2 1.82030 -0.00005 0.00047 -0.00078 -0.00020 1.82010 R3 1.83147 -0.00449 -0.01780 0.02971 0.04396 1.87543 R4 1.82017 0.00007 0.00017 -0.00030 -0.00014 1.82003 R5 1.82023 0.00003 0.00026 -0.00055 -0.00029 1.81994 R6 9.17966 0.00124 0.22689 0.12972 0.40205 9.58171 A1 1.83049 -0.00017 -0.00226 0.00256 0.00030 1.83079 A2 1.83199 0.00048 -0.00668 0.00934 -0.04001 1.79198 A3 2.19941 -0.00023 0.01495 0.01749 -0.00312 2.19629 A4 2.19876 -0.00018 0.01436 0.10831 0.08499 2.28375 A5 2.51272 0.00117 -0.26209 -0.16969 -0.36897 2.14375 A6 3.16746 -0.00006 0.03768 -0.08106 -0.04525 3.12221 D1 1.74493 0.00012 0.00603 0.10821 0.13266 1.87758 D2 -1.64689 -0.00013 0.13952 0.65384 0.77297 -0.87393 D3 2.81215 0.00022 0.06542 0.40369 0.48590 -2.98513 Item Value Threshold Converged? Maximum Force 0.003966 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.530685 0.001800 NO RMS Displacement 0.277197 0.001200 NO Predicted change in Energy=-3.799894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.303912 -0.533928 -1.602049 2 8 0 0.279903 0.482237 3.945515 3 1 0 0.992150 0.211293 4.534490 4 1 0 -0.431529 0.695699 4.558547 5 1 0 -0.833314 -0.961225 -0.920272 6 1 0 0.294660 0.085662 -1.109356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.670000 0.000000 3 H 6.316031 0.963119 0.000000 4 H 6.283408 0.963073 1.504024 0.000000 5 H 0.963155 5.196029 5.870396 5.737970 0.000000 6 H 0.992435 5.070425 5.688169 5.746705 1.550500 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 211.9554731 1.7351360 1.7285952 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.4796873260 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= 78 RedAO= T EigKep= 2.90D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.033745 -0.072492 -0.025580 Rot= 0.999885 0.013607 -0.006267 -0.002457 Ang= 1.74 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.919154290 A.U. after 11 cycles NFock= 11 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 0.016230440 0.016628909 0.011808498 2 8 -0.000043811 -0.000366413 0.004083146 3 1 0.003331276 -0.000999727 -0.002255050 4 1 -0.003322578 0.001309322 -0.002095902 5 1 0.000263753 0.000320752 0.000903880 6 1 -0.016459080 -0.016892843 -0.012444572 ------------------------------------------------------------------- Cartesian Forces: Max 0.016892843 RMS 0.008952504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023892268 RMS 0.006713312 Search for a local minimum. Step number 3 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 Update second derivatives using D2CorX and points 1 3 2 DE= 9.28D-04 DEPred=-3.80D-04 R=-2.44D+00 Trust test=-2.44D+00 RLast= 1.08D+00 DXMaxT set to 3.95D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.04501 R2 -0.01321 0.55392 R3 0.06277 -0.00370 0.28093 R4 -0.00221 -0.00027 -0.01400 0.53733 R5 -0.00279 -0.00291 -0.01415 -0.01054 0.53295 R6 -0.01547 0.00040 -0.05592 0.00252 0.00265 A1 0.00921 0.02496 0.02282 0.00182 0.00318 A2 -0.00841 0.00052 -0.04638 0.02336 0.02343 A3 0.00339 -0.00050 0.02314 -0.01162 -0.01166 A4 0.00329 -0.00032 0.02310 -0.01044 -0.01023 A5 -0.01344 0.00067 -0.06085 0.00344 0.00348 A6 0.00061 -0.00021 0.00233 0.00042 0.00052 D1 -0.00211 0.00045 -0.01328 -0.00125 -0.00152 D2 0.00248 -0.00061 0.01503 0.00082 0.00100 D3 -0.00208 0.00083 -0.01323 0.00202 0.00171 R6 A1 A2 A3 A4 R6 0.01558 A1 -0.00470 0.15736 A2 0.01032 -0.00323 0.08225 A3 -0.00394 0.00115 -0.03850 0.02106 A4 -0.00371 0.00139 -0.03782 0.01950 0.01975 A5 0.01415 -0.00508 0.01401 -0.00614 -0.00616 A6 -0.00033 0.00004 0.00003 -0.00034 0.00040 D1 0.00165 0.00003 -0.00585 0.00225 0.00223 D2 -0.00205 0.00023 0.00528 -0.00179 -0.00200 D3 0.00167 0.00015 0.00468 -0.00365 -0.00313 A5 A6 D1 D2 D3 A5 0.01573 A6 -0.00043 0.00110 D1 0.00221 -0.00025 0.00279 D2 -0.00252 0.00015 -0.00279 0.00300 D3 0.00258 -0.00017 0.00170 -0.00178 0.00286 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00032 0.00057 0.00158 0.00192 Eigenvalues --- 0.09647 0.15237 0.32195 0.53102 0.54576 Eigenvalues --- 0.555901000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.20181866D-03 EMin= 7.51155829D-05 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07757342 RMS(Int)= 0.00665626 Iteration 2 RMS(Cart)= 0.00480869 RMS(Int)= 0.00255698 Iteration 3 RMS(Cart)= 0.00003411 RMS(Int)= 0.00255692 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00255692 Iteration 1 RMS(Cart)= 0.00146316 RMS(Int)= 0.00064437 Iteration 2 RMS(Cart)= 0.00037012 RMS(Int)= 0.00070265 Iteration 3 RMS(Cart)= 0.00009366 RMS(Int)= 0.00073380 Iteration 4 RMS(Cart)= 0.00002371 RMS(Int)= 0.00074255 Iteration 5 RMS(Cart)= 0.00000600 RMS(Int)= 0.00074482 Iteration 6 RMS(Cart)= 0.00000152 RMS(Int)= 0.00074540 Iteration 7 RMS(Cart)= 0.00000038 RMS(Int)= 0.00074554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 -0.00426 0.00000 0.00000 -0.00000 10.71475 R2 1.82010 0.00035 0.00000 -0.00003 -0.00003 1.82007 R3 1.87543 -0.02389 0.00000 -0.07992 -0.07487 1.80056 R4 1.82003 0.00137 0.00000 0.00010 0.00010 1.82013 R5 1.81994 0.00141 0.00000 0.00019 0.00019 1.82013 R6 9.58171 0.00392 0.00000 -0.15286 -0.14628 9.43543 A1 1.83079 -0.00170 0.00000 0.00122 0.00123 1.83201 A2 1.79198 0.00436 0.00000 0.00928 0.00887 1.80085 A3 2.19629 -0.00222 0.00000 0.00765 0.00744 2.20373 A4 2.28375 -0.00232 0.00000 -0.01081 -0.01108 2.27267 A5 2.14375 0.00542 0.00000 0.14445 0.15222 2.29597 A6 3.12221 -0.00017 0.00000 0.01834 0.01825 3.14046 D1 1.87758 0.00139 0.00000 0.02679 0.02746 1.90504 D2 -0.87393 -0.00159 0.00000 -0.05251 -0.05324 -0.92717 D3 -2.98513 0.00128 0.00000 -0.04382 -0.04304 -3.02817 Item Value Threshold Converged? Maximum Force 0.023057 0.000450 NO RMS Force 0.006827 0.000300 NO Maximum Displacement 0.199247 0.001800 NO RMS Displacement 0.080755 0.001200 NO Predicted change in Energy=-2.332562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.269763 -0.491091 -1.605548 2 8 0 0.284514 0.474580 3.954052 3 1 0 1.005386 0.226338 4.542623 4 1 0 -0.423164 0.713506 4.562168 5 1 0 -0.852630 -0.992780 -1.025709 6 1 0 0.253615 0.049186 -1.020711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.670000 0.000000 3 H 6.319867 0.963170 0.000000 4 H 6.286120 0.963171 1.509461 0.000000 5 H 0.963139 5.314534 5.995398 5.858347 0.000000 6 H 0.952816 4.993014 5.616692 5.662852 1.519703 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 217.9679327 1.7334317 1.7270561 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6549541125 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= 78 RedAO= T EigKep= 2.91D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.034911 0.039076 0.003697 Rot= 0.999993 -0.003240 0.001903 -0.000098 Ang= -0.43 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.919863846 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0030 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 -0.006132295 -0.006287550 -0.006125733 2 8 -0.000048665 -0.000177683 0.003310264 3 1 0.002593314 -0.000843568 -0.001833962 4 1 -0.002578942 0.000963667 -0.001745873 5 1 -0.000022600 -0.000057452 -0.000237267 6 1 0.006189189 0.006402586 0.006632571 ------------------------------------------------------------------- Cartesian Forces: Max 0.006632571 RMS 0.003876087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009452792 RMS 0.002920648 Search for a local minimum. Step number 4 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 Update second derivatives using D2CorX and points 1 4 2 DE= 2.18D-04 DEPred=-2.33D-04 R=-9.35D-01 Trust test=-9.35D-01 RLast= 9.28D-01 DXMaxT set to 1.97D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.05023 R2 -0.01383 0.55395 R3 0.09848 -0.00652 0.43398 R4 0.00198 -0.00025 0.00444 0.53815 R5 0.00124 -0.00292 0.00330 -0.00960 0.53396 R6 -0.02189 0.00121 -0.09110 -0.00190 -0.00152 A1 0.01132 0.02488 0.03420 0.00230 0.00370 A2 0.00777 0.00062 0.02492 0.02577 0.02634 A3 -0.00485 -0.00060 -0.01412 -0.01278 -0.01310 A4 -0.00437 -0.00044 -0.01312 -0.01150 -0.01159 A5 -0.02355 0.00142 -0.10216 -0.00157 -0.00126 A6 0.00024 -0.00019 0.00113 0.00046 0.00055 D1 -0.00287 0.00062 -0.01392 -0.00164 -0.00181 D2 0.00338 -0.00078 0.01587 0.00113 0.00124 D3 -0.00298 0.00101 -0.01531 0.00113 0.00094 R6 A1 A2 A3 A4 R6 0.02279 A1 -0.00735 0.15772 A2 -0.00717 -0.00167 0.08842 A3 0.00507 0.00046 -0.04123 0.02221 A4 0.00482 0.00084 -0.04018 0.02045 0.02046 A5 0.02386 -0.00821 -0.00532 0.00401 0.00376 A6 0.00011 -0.00002 0.00019 -0.00044 0.00030 D1 0.00224 -0.00043 -0.00767 0.00325 0.00326 D2 -0.00279 0.00069 0.00682 -0.00263 -0.00289 D3 0.00224 -0.00044 0.00089 -0.00160 -0.00105 A5 A6 D1 D2 D3 A5 0.02682 A6 -0.00014 0.00110 D1 0.00226 -0.00017 0.00271 D2 -0.00260 0.00008 -0.00273 0.00296 D3 0.00308 -0.00010 0.00148 -0.00158 0.00255 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73849. Iteration 1 RMS(Cart)= 0.10552915 RMS(Int)= 0.09110425 Iteration 2 RMS(Cart)= 0.05468238 RMS(Int)= 0.01959996 Iteration 3 RMS(Cart)= 0.01680693 RMS(Int)= 0.00298866 Iteration 4 RMS(Cart)= 0.00024092 RMS(Int)= 0.00297540 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00297540 Iteration 1 RMS(Cart)= 0.00043175 RMS(Int)= 0.00020628 Iteration 2 RMS(Cart)= 0.00011749 RMS(Int)= 0.00022578 Iteration 3 RMS(Cart)= 0.00003196 RMS(Int)= 0.00023704 Iteration 4 RMS(Cart)= 0.00000870 RMS(Int)= 0.00024046 Iteration 5 RMS(Cart)= 0.00000237 RMS(Int)= 0.00024141 Iteration 6 RMS(Cart)= 0.00000064 RMS(Int)= 0.00024168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 0.00190 -0.00000 0.00000 0.00000 10.71475 R2 1.82007 -0.00010 0.00017 0.00000 0.00017 1.82024 R3 1.80056 0.00945 0.02283 0.00000 0.02095 1.82151 R4 1.82013 0.00104 0.00003 0.00000 0.00003 1.82016 R5 1.82013 0.00103 0.00008 0.00000 0.00008 1.82021 R6 9.43543 -0.00216 -0.18888 0.00000 -0.19095 9.24448 A1 1.83201 0.00041 -0.00112 0.00000 -0.00113 1.83089 A2 1.80085 0.00377 0.02300 0.00000 0.02903 1.82988 A3 2.20373 -0.00192 -0.00319 0.00000 0.00315 2.20688 A4 2.27267 -0.00183 -0.05458 0.00000 -0.04877 2.22390 A5 2.29597 -0.00258 0.16007 0.00000 0.15830 2.45427 A6 3.14046 -0.00005 0.01994 0.00000 0.02005 3.16051 D1 1.90504 -0.00001 -0.11824 0.00000 -0.11975 1.78528 D2 -0.92717 -0.00004 -0.53151 0.00000 -0.52994 -1.45711 D3 -3.02817 -0.00027 -0.32705 0.00000 -0.33020 2.92481 Item Value Threshold Converged? Maximum Force 0.008965 0.000450 NO RMS Force 0.002965 0.000300 NO Maximum Displacement 0.300504 0.001800 NO RMS Displacement 0.160704 0.001200 NO Predicted change in Energy=-5.154065D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.260086 -0.434815 -1.608086 2 8 0 0.255289 0.396500 3.976912 3 1 0 0.996526 0.166240 4.547240 4 1 0 -0.356999 0.872526 4.548121 5 1 0 -0.775704 -1.109465 -1.153333 6 1 0 0.138932 0.088752 -0.903979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.670000 0.000000 3 H 6.310973 0.963186 0.000000 4 H 6.294237 0.963212 1.526719 0.000000 5 H 0.963231 5.445209 6.104487 6.050635 0.000000 6 H 0.963901 4.891967 5.518810 5.530429 1.527894 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.6579185 1.7300225 1.7276980 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5952866107 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002660 -0.005339 -0.009041 Rot= 0.999982 0.001795 -0.002482 -0.005092 Ang= 0.68 deg. B after Tr= -0.003043 0.026761 0.013986 Rot= 0.999961 -0.008435 0.002046 -0.001575 Ang= -1.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920105133 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0032 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 0.000168483 0.000212642 0.000629198 2 8 0.000020109 0.000097755 0.000417847 3 1 0.000359332 -0.000276100 -0.000348220 4 1 -0.000404600 0.000134649 -0.000362589 5 1 0.000036335 0.000040698 -0.000048554 6 1 -0.000179659 -0.000209645 -0.000287681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629198 RMS 0.000284633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676264 RMS 0.000253687 Search for a local minimum. Step number 5 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 5 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06092 R2 -0.01434 0.55394 R3 0.11944 -0.00698 0.46607 R4 -0.00017 0.00001 -0.00430 0.53697 R5 -0.00094 -0.00268 -0.00519 -0.01068 0.53299 R6 -0.03261 0.00170 -0.11219 0.00026 0.00066 A1 0.01307 0.02488 0.03603 0.00140 0.00285 A2 0.00048 0.00164 -0.00661 0.02104 0.02205 A3 -0.00090 -0.00115 0.00287 -0.01023 -0.01079 A4 -0.00139 -0.00094 0.00092 -0.00908 -0.00940 A5 -0.02982 0.00153 -0.11376 0.00062 0.00085 A6 0.00076 -0.00023 0.00318 0.00062 0.00070 D1 -0.00523 0.00073 -0.02043 -0.00166 -0.00182 D2 0.00567 -0.00087 0.02214 0.00112 0.00122 D3 -0.00463 0.00112 -0.01999 0.00108 0.00091 R6 A1 A2 A3 A4 R6 0.03354 A1 -0.00907 0.15775 A2 0.00018 -0.00510 0.06932 A3 0.00109 0.00231 -0.03094 0.01667 A4 0.00181 0.00246 -0.03040 0.01518 0.01548 A5 0.03016 -0.00879 0.00266 -0.00027 0.00026 A6 -0.00041 0.00014 0.00083 -0.00079 -0.00005 D1 0.00459 -0.00090 -0.00781 0.00333 0.00344 D2 -0.00507 0.00111 0.00680 -0.00263 -0.00298 D3 0.00390 -0.00083 0.00054 -0.00140 -0.00077 A5 A6 D1 D2 D3 A5 0.03080 A6 -0.00071 0.00110 D1 0.00405 -0.00022 0.00303 D2 -0.00432 0.00013 -0.00304 0.00324 D3 0.00446 -0.00014 0.00177 -0.00188 0.00275 ITU= 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00036 0.00064 0.00144 0.00221 Eigenvalues --- 0.09472 0.15270 0.50545 0.52916 0.54560 Eigenvalues --- 0.556311000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13932205D-05 EMin= 5.54910638D-05 Quartic linear search produced a step of -0.12973. Iteration 1 RMS(Cart)= 0.03133123 RMS(Int)= 0.00105717 Iteration 2 RMS(Cart)= 0.00097259 RMS(Int)= 0.00024287 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00024287 Iteration 1 RMS(Cart)= 0.00007528 RMS(Int)= 0.00003634 Iteration 2 RMS(Cart)= 0.00002064 RMS(Int)= 0.00003979 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00004179 Iteration 4 RMS(Cart)= 0.00000155 RMS(Int)= 0.00004241 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00004258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 -0.00030 -0.00000 0.00000 -0.00000 10.71475 R2 1.82024 -0.00007 0.00001 -0.00024 -0.00023 1.82001 R3 1.82151 -0.00040 0.00129 -0.00110 0.00048 1.82199 R4 1.82016 0.00014 0.00000 -0.00018 -0.00018 1.81998 R5 1.82021 0.00011 0.00000 -0.00028 -0.00027 1.81993 R6 9.24448 -0.00000 -0.00841 -0.00828 -0.01631 9.22817 A1 1.83089 0.00003 -0.00005 0.00091 0.00086 1.83174 A2 1.82988 0.00068 0.00027 0.00792 0.00805 1.83793 A3 2.20688 -0.00034 -0.00097 -0.03856 -0.03960 2.16728 A4 2.22390 -0.00032 -0.00326 0.02231 0.01888 2.24278 A5 2.45427 0.00004 0.00758 0.00828 0.01631 2.47058 A6 3.16051 -0.00002 0.00090 -0.05058 -0.04965 3.11086 D1 1.78528 -0.00002 -0.00524 0.01959 0.01396 1.79924 D2 -1.45711 -0.00000 -0.02462 -0.02871 -0.05293 -1.51005 D3 2.92481 0.00004 -0.01461 -0.04514 -0.06019 2.86462 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.050781 0.001800 NO RMS Displacement 0.031679 0.001200 NO Predicted change in Energy=-6.085844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.241971 -0.440039 -1.605707 2 8 0 0.234859 0.391226 3.982721 3 1 0 0.997308 0.152170 4.520368 4 1 0 -0.340380 0.895862 4.567479 5 1 0 -0.766459 -1.118673 -1.167593 6 1 0 0.114602 0.099192 -0.890392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.670000 0.000000 3 H 6.278163 0.963090 0.000000 4 H 6.316846 0.963067 1.531243 0.000000 5 H 0.963107 5.459686 6.089238 6.093517 0.000000 6 H 0.964153 4.883336 5.482545 5.534442 1.528498 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.0543538 1.7299584 1.7280900 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5953730063 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.011039 -0.007621 0.005457 Rot= 0.999996 0.000134 0.002547 0.001126 Ang= 0.32 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920109963 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0032 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 0.000296641 0.000481612 0.000675505 2 8 -0.000051288 -0.000103476 -0.000507892 3 1 -0.000060033 0.000064852 0.000105791 4 1 0.000086946 -0.000000958 0.000107053 5 1 0.000007850 -0.000009272 0.000064984 6 1 -0.000280116 -0.000432758 -0.000445441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675505 RMS 0.000293835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000617652 RMS 0.000196979 Search for a local minimum. Step number 6 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 DE= -4.83D-06 DEPred=-6.09D-06 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 3.3192D-01 3.2322D-01 Trust test= 7.94D-01 RLast= 1.08D-01 DXMaxT set to 3.23D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.05735 R2 -0.01435 0.55422 R3 0.10083 -0.00944 0.37812 R4 0.00084 -0.00019 0.00323 0.53688 R5 0.00015 -0.00272 0.00149 -0.01090 0.53272 R6 -0.02927 0.00163 -0.09470 -0.00062 -0.00033 A1 0.01114 0.02423 0.03057 0.00237 0.00352 A2 0.00357 -0.00028 0.02671 0.02176 0.02165 A3 -0.00191 -0.00006 -0.01163 -0.01083 -0.01078 A4 -0.00231 0.00005 -0.01283 -0.00962 -0.00938 A5 -0.02603 0.00185 -0.09587 -0.00088 -0.00057 A6 0.00084 -0.00004 0.00256 0.00048 0.00065 D1 -0.00523 0.00070 -0.02132 -0.00165 -0.00182 D2 0.00516 -0.00093 0.02092 0.00131 0.00138 D3 -0.00464 0.00093 -0.01874 0.00117 0.00090 R6 A1 A2 A3 A4 R6 0.03042 A1 -0.00711 0.15813 A2 -0.00217 0.00077 0.08068 A3 0.00175 -0.00059 -0.03789 0.02075 A4 0.00239 -0.00021 -0.03677 0.01892 0.01891 A5 0.02662 -0.00729 -0.00337 0.00225 0.00267 A6 -0.00052 -0.00022 -0.00041 -0.00012 0.00057 D1 0.00456 -0.00088 -0.00777 0.00333 0.00341 D2 -0.00455 0.00102 0.00774 -0.00307 -0.00337 D3 0.00397 -0.00040 0.00167 -0.00205 -0.00135 A5 A6 D1 D2 D3 A5 0.02744 A6 -0.00071 0.00122 D1 0.00427 -0.00023 0.00300 D2 -0.00405 0.00009 -0.00301 0.00318 D3 0.00440 -0.00028 0.00181 -0.00185 0.00291 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00006 0.00036 0.00065 0.00155 0.00243 Eigenvalues --- 0.11105 0.15295 0.42006 0.52725 0.54577 Eigenvalues --- 0.556491000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.84D-05 Eigenvector: D1 D2 A3 D3 A4 1 0.73877 0.65860 -0.09036 -0.07711 0.07396 A6 A5 R6 A2 A1 1 0.02592 -0.01079 0.00935 0.00106 -0.00080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-3.17378355D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02210 -0.02210 Iteration 1 RMS(Cart)= 0.02637584 RMS(Int)= 0.00062246 Iteration 2 RMS(Cart)= 0.00051795 RMS(Int)= 0.00004133 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00004133 Iteration 1 RMS(Cart)= 0.00002318 RMS(Int)= 0.00001126 Iteration 2 RMS(Cart)= 0.00000639 RMS(Int)= 0.00001234 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00001296 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 -0.00036 -0.00000 0.00000 -0.00000 10.71475 R2 1.82001 0.00003 -0.00001 0.00001 0.00000 1.82001 R3 1.82199 -0.00062 0.00001 -0.00128 -0.00118 1.82081 R4 1.81998 -0.00000 -0.00000 0.00002 0.00002 1.82000 R5 1.81993 0.00001 -0.00001 0.00004 0.00003 1.81997 R6 9.22817 0.00006 -0.00036 -0.00895 -0.00919 9.21898 A1 1.83174 -0.00010 0.00002 -0.00023 -0.00021 1.83153 A2 1.83793 -0.00017 0.00018 -0.00102 -0.00084 1.83709 A3 2.16728 0.00008 -0.00088 0.01768 0.01680 2.18408 A4 2.24278 0.00008 0.00042 -0.01579 -0.01537 2.22740 A5 2.47058 0.00010 0.00036 0.00960 0.01006 2.48064 A6 3.11086 0.00002 -0.00110 0.02156 0.02047 3.13132 D1 1.79924 0.00002 0.00031 -0.07990 -0.07957 1.71967 D2 -1.51005 -0.00004 -0.00117 -0.07739 -0.07858 -1.58862 D3 2.86462 0.00001 -0.00133 0.00693 0.00563 2.87025 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.045757 0.001800 NO RMS Displacement 0.026382 0.001200 NO Predicted change in Energy=-1.863103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.251813 -0.429592 -1.605980 2 8 0 0.238092 0.391041 3.982888 3 1 0 0.986029 0.132285 4.531702 4 1 0 -0.328396 0.916423 4.557865 5 1 0 -0.742246 -1.137239 -1.174367 6 1 0 0.096292 0.106820 -0.885233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.670000 0.000000 3 H 6.286422 0.963100 0.000000 4 H 6.309565 0.963085 1.530774 0.000000 5 H 0.963109 5.467539 6.095724 6.103055 0.000000 6 H 0.963531 4.878472 5.489578 5.519341 1.527883 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.4973771 1.7293376 1.7283890 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5978653242 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.009162 0.010552 -0.000020 Rot= 0.999999 -0.000764 -0.000961 -0.000879 Ang= -0.17 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920112109 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0032 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 0.000062031 0.000101601 0.000269070 2 8 -0.000036859 -0.000084777 -0.000409875 3 1 -0.000018755 0.000032934 0.000056581 4 1 0.000032220 0.000010492 0.000057357 5 1 -0.000007806 -0.000016522 0.000026602 6 1 -0.000030831 -0.000043728 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409875 RMS 0.000123849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214984 RMS 0.000072070 Search for a local minimum. Step number 7 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 7 DE= -2.15D-06 DEPred=-1.86D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.4359D-01 3.5067D-01 Trust test= 1.15D+00 RLast= 1.17D-01 DXMaxT set to 3.51D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06412 R2 -0.01218 0.55417 R3 0.11569 -0.00106 0.38514 R4 0.00110 -0.00033 0.00547 0.53684 R5 0.00120 -0.00292 0.00712 -0.01100 0.53250 R6 -0.03664 -0.00048 -0.11244 -0.00082 -0.00128 A1 0.01157 0.02529 0.02611 0.00266 0.00427 A2 -0.00331 -0.00013 0.00089 0.02231 0.02241 A3 0.00068 -0.00004 -0.00257 -0.01103 -0.01103 A4 -0.00058 -0.00008 -0.00641 -0.00981 -0.00967 A5 -0.03121 -0.00031 -0.10356 -0.00142 -0.00195 A6 0.00028 -0.00020 0.00162 0.00048 0.00058 D1 -0.00409 0.00032 -0.01530 -0.00185 -0.00220 D2 0.00456 -0.00040 0.01598 0.00152 0.00183 D3 -0.00483 0.00051 -0.01696 0.00101 0.00057 R6 A1 A2 A3 A4 R6 0.03833 A1 -0.00790 0.15683 A2 0.00451 -0.00268 0.08074 A3 -0.00080 0.00070 -0.03819 0.02096 A4 0.00073 0.00087 -0.03660 0.01893 0.01880 A5 0.03252 -0.00682 0.00303 -0.00000 0.00121 A6 0.00008 -0.00021 0.00019 -0.00039 0.00037 D1 0.00358 0.00005 -0.00673 0.00303 0.00311 D2 -0.00415 0.00009 0.00617 -0.00254 -0.00290 D3 0.00433 -0.00004 0.00283 -0.00242 -0.00160 A5 A6 D1 D2 D3 A5 0.03106 A6 -0.00037 0.00125 D1 0.00297 -0.00029 0.00249 D2 -0.00314 0.00013 -0.00244 0.00257 D3 0.00425 -0.00023 0.00143 -0.00153 0.00270 ITU= 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00006 0.00037 0.00050 0.00158 0.00233 Eigenvalues --- 0.11392 0.15280 0.43800 0.52792 0.54570 Eigenvalues --- 0.556161000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.53D-05 Eigenvector: D2 D1 A3 A4 A5 1 0.70344 0.69248 -0.09612 0.09532 -0.05999 R6 D3 A6 A2 R3 1 0.05844 -0.01646 0.00560 0.00162 -0.00056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.48694962D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.21889 -0.89064 -0.32825 Iteration 1 RMS(Cart)= 0.03751897 RMS(Int)= 0.00116895 Iteration 2 RMS(Cart)= 0.00102548 RMS(Int)= 0.00022730 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00022730 Iteration 1 RMS(Cart)= 0.00007754 RMS(Int)= 0.00003825 Iteration 2 RMS(Cart)= 0.00002162 RMS(Int)= 0.00004192 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00004409 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.00004477 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00004497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 -0.00021 -0.00000 0.00000 0.00000 10.71475 R2 1.82001 0.00003 -0.00007 0.00011 0.00004 1.82005 R3 1.82081 -0.00011 -0.00128 0.00103 0.00012 1.82092 R4 1.82000 0.00001 -0.00004 0.00010 0.00007 1.82006 R5 1.81997 0.00002 -0.00005 0.00014 0.00009 1.82006 R6 9.21898 -0.00008 -0.01656 -0.00707 -0.02325 9.19573 A1 1.83153 -0.00003 0.00003 -0.00019 -0.00016 1.83137 A2 1.83709 -0.00008 0.00162 -0.00189 -0.00043 1.83666 A3 2.18408 0.00004 0.00747 0.00880 0.01605 2.20012 A4 2.22740 0.00003 -0.01254 -0.00810 -0.02076 2.20664 A5 2.48064 -0.00004 0.01762 0.00640 0.02430 2.50494 A6 3.13132 -0.00000 0.00865 -0.00012 0.00853 3.13985 D1 1.71967 0.00000 -0.09241 0.00644 -0.08563 1.63404 D2 -1.58862 -0.00001 -0.11315 -0.00043 -0.11391 -1.70253 D3 2.87025 -0.00001 -0.01290 -0.00284 -0.01528 2.85497 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.060415 0.001800 NO RMS Displacement 0.037577 0.001200 NO Predicted change in Energy=-9.635004D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.258457 -0.416982 -1.605311 2 8 0 0.237612 0.386346 3.985528 3 1 0 0.972069 0.108145 4.543027 4 1 0 -0.307617 0.947844 4.546840 5 1 0 -0.710275 -1.161049 -1.193193 6 1 0 0.064627 0.115434 -0.870016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.670000 0.000000 3 H 6.292218 0.963134 0.000000 4 H 6.301915 0.963134 1.530591 0.000000 5 H 0.963128 5.487446 6.111084 6.128421 0.000000 6 H 0.963592 4.866171 5.488582 5.493069 1.527850 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 221.0685717 1.7289318 1.7282972 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5966427197 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.007347 0.010973 0.002251 Rot= 0.999999 -0.001163 -0.000525 -0.000817 Ang= -0.17 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920113470 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0032 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 0.000067363 0.000102768 0.000344892 2 8 -0.000029728 -0.000055778 -0.000325025 3 1 -0.000020966 0.000025524 0.000015756 4 1 0.000027149 -0.000010480 0.000011575 5 1 -0.000008239 -0.000006993 0.000000312 6 1 -0.000035580 -0.000055041 -0.000047508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344892 RMS 0.000118480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226523 RMS 0.000073298 Search for a local minimum. Step number 8 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 7 8 DE= -1.36D-06 DEPred=-9.64D-07 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.8975D-01 4.4936D-01 Trust test= 1.41D+00 RLast= 1.50D-01 DXMaxT set to 4.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06198 R2 -0.01303 0.55413 R3 0.11075 -0.00306 0.36831 R4 -0.00060 -0.00025 0.00156 0.53772 R5 -0.00098 -0.00285 0.00204 -0.00997 0.53372 R6 -0.03436 0.00040 -0.10741 0.00098 0.00103 A1 0.01211 0.02519 0.02698 0.00158 0.00299 A2 -0.00399 0.00015 -0.00048 0.02360 0.02396 A3 0.00135 -0.00017 -0.00103 -0.01171 -0.01184 A4 0.00031 -0.00016 -0.00446 -0.01032 -0.01026 A5 -0.02909 0.00025 -0.09674 -0.00043 -0.00062 A6 0.00075 -0.00025 0.00302 0.00048 0.00057 D1 -0.00399 0.00029 -0.01463 -0.00198 -0.00239 D2 0.00462 -0.00037 0.01532 0.00133 0.00163 D3 -0.00465 0.00058 -0.01592 0.00112 0.00072 R6 A1 A2 A3 A4 R6 0.03593 A1 -0.00855 0.15755 A2 0.00518 -0.00407 0.08270 A3 -0.00147 0.00147 -0.03930 0.02158 A4 -0.00017 0.00154 -0.03760 0.01947 0.01926 A5 0.03040 -0.00703 0.00298 -0.00021 0.00088 A6 -0.00038 -0.00005 0.00030 -0.00045 0.00029 D1 0.00348 0.00038 -0.00673 0.00302 0.00308 D2 -0.00425 0.00003 0.00570 -0.00228 -0.00266 D3 0.00416 -0.00007 0.00285 -0.00246 -0.00165 A5 A6 D1 D2 D3 A5 0.02863 A6 -0.00070 0.00124 D1 0.00274 -0.00036 0.00247 D2 -0.00292 0.00021 -0.00229 0.00241 D3 0.00383 -0.00027 0.00140 -0.00148 0.00260 ITU= 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00005 0.00031 0.00043 0.00161 0.00202 Eigenvalues --- 0.11618 0.15340 0.41669 0.52939 0.54570 Eigenvalues --- 0.556141000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.35D-05 Eigenvector: D2 D1 A5 R6 A4 1 0.75864 0.55398 -0.17938 0.16835 0.15907 A3 D3 A6 R3 A1 1 -0.12143 0.10416 -0.07848 -0.00082 -0.00064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.33731195D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.16393 2.82619 -1.19542 -0.46683 Iteration 1 RMS(Cart)= 0.00937369 RMS(Int)= 0.00030122 Iteration 2 RMS(Cart)= 0.00006053 RMS(Int)= 0.00029510 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00029510 Iteration 1 RMS(Cart)= 0.00009392 RMS(Int)= 0.00004628 Iteration 2 RMS(Cart)= 0.00002617 RMS(Int)= 0.00005072 Iteration 3 RMS(Cart)= 0.00000729 RMS(Int)= 0.00005335 Iteration 4 RMS(Cart)= 0.00000203 RMS(Int)= 0.00005417 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00005440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 -0.00023 -0.00000 0.00000 -0.00000 10.71475 R2 1.82005 0.00001 -0.00015 0.00015 0.00001 1.82006 R3 1.82092 -0.00014 -0.00187 0.00161 0.00018 1.82110 R4 1.82006 -0.00001 -0.00013 0.00015 0.00002 1.82008 R5 1.82006 -0.00001 -0.00018 0.00021 0.00003 1.82009 R6 9.19573 -0.00007 0.00416 -0.00341 0.00121 9.19694 A1 1.83137 0.00001 0.00024 -0.00033 -0.00008 1.83129 A2 1.83666 -0.00004 0.00286 -0.00265 0.00004 1.83670 A3 2.20012 0.00002 -0.00925 0.00956 0.00004 2.20016 A4 2.20664 0.00001 0.00743 -0.00743 -0.00015 2.20649 A5 2.50494 -0.00003 -0.00395 0.00218 -0.00143 2.50351 A6 3.13985 -0.00000 0.00091 -0.00658 -0.00566 3.13419 D1 1.63404 0.00001 -0.02608 0.00330 -0.02231 1.61172 D2 -1.70253 -0.00000 -0.02274 0.00062 -0.02258 -1.72511 D3 2.85497 -0.00000 -0.00096 0.00009 -0.00024 2.85472 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.015854 0.001800 NO RMS Displacement 0.009368 0.001200 NO Predicted change in Energy=-2.815329D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.258640 -0.417308 -1.605352 2 8 0 0.236198 0.387090 3.985442 3 1 0 0.967705 0.099885 4.542273 4 1 0 -0.301835 0.954917 4.547357 5 1 0 -0.701886 -1.165882 -1.192079 6 1 0 0.056416 0.121036 -0.870765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.670000 0.000000 3 H 6.290048 0.963146 0.000000 4 H 6.304022 0.963149 1.530633 0.000000 5 H 0.963132 5.486205 6.105120 6.131799 0.000000 6 H 0.963687 4.866811 5.489250 5.493609 1.527881 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 221.0115750 1.7290871 1.7281933 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5961391009 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000678 -0.000057 -0.000085 Rot= 1.000000 0.000068 0.000077 0.000029 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920113223 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0032 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 0.000093379 0.000156692 0.000422292 2 8 -0.000030384 -0.000051147 -0.000314779 3 1 -0.000031068 0.000032382 0.000011762 4 1 0.000037545 -0.000021681 0.000005430 5 1 -0.000008485 -0.000008056 -0.000003178 6 1 -0.000060986 -0.000108189 -0.000121526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422292 RMS 0.000139170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249025 RMS 0.000087985 Search for a local minimum. Step number 9 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 7 8 9 DE= 2.47D-07 DEPred=-2.82D-07 R=-8.76D-01 Trust test=-8.76D-01 RLast= 3.23D-02 DXMaxT set to 2.25D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06472 R2 -0.01294 0.55361 R3 0.12028 -0.00373 0.39658 R4 0.00139 -0.00076 0.00282 0.53545 R5 0.00165 -0.00362 0.00425 -0.01261 0.53060 R6 -0.03696 0.00039 -0.11665 -0.00125 -0.00182 A1 0.01045 0.02598 0.02533 0.00321 0.00504 A2 -0.00356 0.00078 -0.00471 0.02010 0.02015 A3 0.00112 -0.00036 0.00172 -0.00954 -0.00941 A4 0.00019 -0.00031 -0.00184 -0.00851 -0.00822 A5 -0.03163 0.00078 -0.10388 -0.00062 -0.00090 A6 0.00003 -0.00029 0.00138 0.00025 0.00022 D1 -0.00485 0.00011 -0.01683 -0.00169 -0.00219 D2 0.00479 -0.00003 0.01660 0.00160 0.00209 D3 -0.00525 0.00063 -0.01812 0.00087 0.00040 R6 A1 A2 A3 A4 R6 0.03836 A1 -0.00684 0.15588 A2 0.00407 -0.00277 0.07525 A3 -0.00089 0.00048 -0.03527 0.01935 A4 0.00026 0.00071 -0.03430 0.01765 0.01777 A5 0.03281 -0.00704 0.00327 -0.00058 0.00050 A6 0.00038 0.00017 0.00064 -0.00064 0.00014 D1 0.00441 0.00049 -0.00508 0.00213 0.00231 D2 -0.00445 -0.00050 0.00494 -0.00196 -0.00237 D3 0.00470 0.00007 0.00279 -0.00245 -0.00166 A5 A6 D1 D2 D3 A5 0.03020 A6 -0.00022 0.00148 D1 0.00348 -0.00030 0.00240 D2 -0.00347 0.00023 -0.00224 0.00225 D3 0.00435 -0.00016 0.00163 -0.00161 0.00274 ITU= -1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00005 0.00027 0.00043 0.00137 0.00198 Eigenvalues --- 0.10644 0.15187 0.44804 0.52316 0.54563 Eigenvalues --- 0.555881000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.35D-05 Eigenvector: D2 D1 A4 A3 A6 1 0.73659 0.63006 0.15676 -0.13684 -0.08506 A5 R6 D3 R3 R5 1 -0.06669 0.06273 0.03935 0.00031 -0.00019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-2.20461438D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.78680 0.00000 0.21320 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02821211 RMS(Int)= 0.00067147 Iteration 2 RMS(Cart)= 0.00061798 RMS(Int)= 0.00018019 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00018019 Iteration 1 RMS(Cart)= 0.00008508 RMS(Int)= 0.00004283 Iteration 2 RMS(Cart)= 0.00002407 RMS(Int)= 0.00004697 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00004946 Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00005025 Iteration 5 RMS(Cart)= 0.00000055 RMS(Int)= 0.00005048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 -0.00025 0.00000 0.00000 0.00000 10.71475 R2 1.82006 0.00001 -0.00001 0.00003 0.00002 1.82007 R3 1.82110 -0.00022 -0.00006 -0.00040 -0.00008 1.82103 R4 1.82008 -0.00003 -0.00002 0.00000 -0.00001 1.82007 R5 1.82009 -0.00003 -0.00003 0.00002 -0.00001 1.82008 R6 9.19694 -0.00005 0.00470 -0.03472 -0.02959 9.16735 A1 1.83129 0.00001 0.00005 0.00013 0.00019 1.83147 A2 1.83670 -0.00004 0.00008 -0.00030 -0.00034 1.83636 A3 2.20016 0.00003 -0.00343 0.01386 0.01026 2.21042 A4 2.20649 0.00001 0.00446 -0.02306 -0.01872 2.18777 A5 2.50351 -0.00001 -0.00488 0.03724 0.03271 2.53622 A6 3.13419 0.00000 -0.00061 0.03143 0.03081 3.16500 D1 1.61172 0.00001 0.02301 0.02782 0.05098 1.66271 D2 -1.72511 -0.00000 0.02910 -0.02089 0.00806 -1.71706 D3 2.85472 -0.00000 0.00331 -0.02992 -0.02637 2.82835 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.049181 0.001800 NO RMS Displacement 0.028357 0.001200 NO Predicted change in Energy=-1.017513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.261320 -0.404573 -1.603788 2 8 0 0.240068 0.376078 3.989788 3 1 0 0.978255 0.122936 4.554265 4 1 0 -0.310529 0.948084 4.535038 5 1 0 -0.716327 -1.160787 -1.218105 6 1 0 0.067811 0.097999 -0.850323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.670000 0.000000 3 H 6.303683 0.963138 0.000000 4 H 6.286278 0.963143 1.530426 0.000000 5 H 0.963142 5.513510 6.151407 6.140901 0.000000 6 H 0.963646 4.851153 5.480794 5.465154 1.527965 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 221.6945816 1.7285962 1.7280410 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5956665442 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001827 0.008753 0.003975 Rot= 0.999998 -0.001541 -0.000522 -0.000787 Ang= -0.21 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920114580 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0032 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 0.000086023 0.000096135 0.000389444 2 8 -0.000022610 -0.000038745 -0.000293425 3 1 -0.000009682 0.000007248 -0.000001572 4 1 0.000009922 -0.000008712 -0.000004767 5 1 -0.000001946 0.000012488 -0.000007130 6 1 -0.000061707 -0.000068414 -0.000082550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389444 RMS 0.000122990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238498 RMS 0.000078927 Search for a local minimum. Step number 10 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 7 8 9 10 DE= -1.36D-06 DEPred=-1.02D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 3.7786D-01 2.4575D-01 Trust test= 1.33D+00 RLast= 8.19D-02 DXMaxT set to 2.46D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06152 R2 -0.01312 0.55410 R3 0.11087 -0.00430 0.36141 R4 -0.00064 -0.00031 -0.00269 0.53623 R5 -0.00068 -0.00299 -0.00214 -0.01179 0.53153 R6 -0.03406 0.00068 -0.10815 0.00088 0.00061 A1 0.01060 0.02536 0.02543 0.00258 0.00417 A2 -0.00704 0.00078 -0.01317 0.02235 0.02214 A3 0.00282 -0.00028 0.00641 -0.01071 -0.01041 A4 0.00193 -0.00030 0.00268 -0.00963 -0.00921 A5 -0.02961 0.00096 -0.09559 0.00074 0.00066 A6 0.00002 0.00016 0.00112 0.00081 0.00093 D1 -0.00398 0.00001 -0.01390 -0.00150 -0.00196 D2 0.00435 -0.00012 0.01479 0.00122 0.00163 D3 -0.00489 0.00046 -0.01688 0.00111 0.00060 R6 A1 A2 A3 A4 R6 0.03575 A1 -0.00711 0.15656 A2 0.00774 -0.00282 0.08448 A3 -0.00267 0.00044 -0.04026 0.02201 A4 -0.00157 0.00077 -0.03894 0.02013 0.02008 A5 0.03099 -0.00707 0.00554 -0.00189 -0.00074 A6 0.00048 -0.00025 0.00127 -0.00091 -0.00020 D1 0.00359 0.00054 -0.00492 0.00203 0.00224 D2 -0.00409 -0.00037 0.00447 -0.00170 -0.00213 D3 0.00437 0.00022 0.00378 -0.00299 -0.00215 A5 A6 D1 D2 D3 A5 0.02816 A6 -0.00010 0.00188 D1 0.00281 -0.00036 0.00214 D2 -0.00308 0.00012 -0.00204 0.00215 D3 0.00407 -0.00024 0.00150 -0.00151 0.00277 ITU= 1 -1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00005 0.00011 0.00046 0.00120 0.00219 Eigenvalues --- 0.11908 0.15212 0.40966 0.52541 0.54570 Eigenvalues --- 0.556151000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.37D-05 Eigenvector: D2 D1 A5 R6 D3 1 0.75760 0.39922 -0.32226 0.28932 0.20763 A4 A3 A6 R3 A1 1 0.15844 -0.08551 -0.05968 -0.00398 -0.00132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-2.43402426D-06. DIIS inversion failure, remove point 6. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.40996 -0.90460 0.00000 -0.04748 -0.45788 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.04842261 RMS(Int)= 0.00245598 Iteration 2 RMS(Cart)= 0.00175991 RMS(Int)= 0.00120006 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00120005 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120005 Iteration 1 RMS(Cart)= 0.00057103 RMS(Int)= 0.00030309 Iteration 2 RMS(Cart)= 0.00016722 RMS(Int)= 0.00033301 Iteration 3 RMS(Cart)= 0.00004898 RMS(Int)= 0.00035167 Iteration 4 RMS(Cart)= 0.00001435 RMS(Int)= 0.00035782 Iteration 5 RMS(Cart)= 0.00000420 RMS(Int)= 0.00035967 Iteration 6 RMS(Cart)= 0.00000123 RMS(Int)= 0.00036022 Iteration 7 RMS(Cart)= 0.00000036 RMS(Int)= 0.00036038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 -0.00024 -0.00000 0.00000 0.00000 10.71475 R2 1.82007 -0.00001 0.00005 -0.00009 -0.00005 1.82003 R3 1.82103 -0.00018 -0.00050 0.00030 0.00262 1.82365 R4 1.82007 -0.00001 0.00003 -0.00004 -0.00001 1.82006 R5 1.82008 -0.00001 0.00006 -0.00007 -0.00001 1.82007 R6 9.16735 -0.00006 -0.05707 -0.01330 -0.06732 9.10003 A1 1.83147 0.00001 0.00004 0.00022 0.00026 1.83173 A2 1.83636 -0.00001 -0.00106 0.00127 -0.00067 1.83569 A3 2.21042 0.00001 0.03029 -0.01930 0.00974 2.22016 A4 2.18777 0.00000 -0.04400 0.01513 -0.02974 2.15803 A5 2.53622 -0.00002 0.06229 0.01378 0.07829 2.61451 A6 3.16500 -0.00002 0.05426 -0.03581 0.01835 3.18336 D1 1.66271 0.00000 -0.01910 0.00907 -0.00927 1.65344 D2 -1.71706 -0.00000 -0.09360 -0.00518 -0.09954 -1.81660 D3 2.82835 0.00000 -0.04245 -0.01337 -0.05446 2.77389 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.116903 0.001800 NO RMS Displacement 0.049306 0.001200 NO Predicted change in Energy=-7.278143D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.261708 -0.379804 -1.598983 2 8 0 0.236720 0.361283 4.000236 3 1 0 0.978251 0.125360 4.567770 4 1 0 -0.294128 0.973769 4.520525 5 1 0 -0.700618 -1.175531 -1.279967 6 1 0 0.039441 0.074660 -0.802706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.670000 0.000000 3 H 6.310431 0.963132 0.000000 4 H 6.267503 0.963140 1.530025 0.000000 5 H 0.963117 5.578615 6.221492 6.199229 0.000000 6 H 0.965032 4.815529 5.452151 5.408923 1.529197 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.3862187 1.7281205 1.7269781 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5878525874 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.002440 0.019225 0.010227 Rot= 0.999996 -0.002554 0.000018 -0.001021 Ang= -0.32 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920113775 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0032 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 0.000531836 0.000752766 0.001462186 2 8 -0.000004847 -0.000008408 -0.000244941 3 1 0.000028929 -0.000036416 -0.000028383 4 1 -0.000045870 0.000005859 -0.000031328 5 1 -0.000007659 0.000011133 0.000036053 6 1 -0.000502389 -0.000724934 -0.001193586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462186 RMS 0.000540459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001211235 RMS 0.000365115 Search for a local minimum. Step number 11 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 7 8 9 10 11 DE= 8.05D-07 DEPred=-7.28D-07 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.58D-01 DXMaxT set to 1.23D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06853 R2 -0.01280 0.55384 R3 0.12845 -0.00303 0.40594 R4 -0.00021 -0.00004 -0.00027 0.53577 R5 -0.00013 -0.00280 0.00070 -0.01216 0.53123 R6 -0.04094 0.00040 -0.12517 0.00039 0.00001 A1 0.01089 0.02591 0.02554 0.00220 0.00396 A2 -0.00683 0.00200 -0.00895 0.02050 0.02069 A3 0.00281 -0.00102 0.00434 -0.00965 -0.00960 A4 0.00149 -0.00092 -0.00044 -0.00874 -0.00853 A5 -0.03442 0.00092 -0.10779 -0.00039 -0.00050 A6 0.00163 -0.00015 0.00604 0.00106 0.00109 D1 -0.00431 -0.00020 -0.01474 -0.00138 -0.00190 D2 0.00416 0.00015 0.01392 0.00111 0.00159 D3 -0.00593 0.00067 -0.01938 0.00066 0.00021 R6 A1 A2 A3 A4 R6 0.04250 A1 -0.00744 0.15572 A2 0.00728 -0.00491 0.07686 A3 -0.00251 0.00169 -0.03584 0.01946 A4 -0.00102 0.00180 -0.03520 0.01795 0.01825 A5 0.03557 -0.00756 0.00241 -0.00019 0.00111 A6 -0.00107 0.00040 0.00248 -0.00160 -0.00089 D1 0.00394 0.00082 -0.00424 0.00163 0.00194 D2 -0.00392 -0.00077 0.00372 -0.00126 -0.00176 D3 0.00532 -0.00022 0.00210 -0.00205 -0.00125 A5 A6 D1 D2 D3 A5 0.03115 A6 -0.00124 0.00187 D1 0.00324 -0.00063 0.00203 D2 -0.00301 0.00034 -0.00188 0.00195 D3 0.00447 -0.00030 0.00170 -0.00162 0.00267 ITU= -1 1 -1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00007 0.00019 0.00048 0.00095 0.00202 Eigenvalues --- 0.10748 0.15218 0.45435 0.52394 0.54561 Eigenvalues --- 0.555931000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.21D-05 Eigenvector: D1 D2 A5 R6 A3 1 0.69366 0.69176 -0.11635 0.09511 -0.08038 A4 A6 D3 A2 R3 1 0.07637 0.05941 -0.04318 -0.00433 -0.00212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-5.02853215D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.44094 0.55906 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02711215 RMS(Int)= 0.00070590 Iteration 2 RMS(Cart)= 0.00050912 RMS(Int)= 0.00015810 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00015810 Iteration 1 RMS(Cart)= 0.00008315 RMS(Int)= 0.00004297 Iteration 2 RMS(Cart)= 0.00002395 RMS(Int)= 0.00004717 Iteration 3 RMS(Cart)= 0.00000690 RMS(Int)= 0.00004974 Iteration 4 RMS(Cart)= 0.00000199 RMS(Int)= 0.00005057 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00005082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 -0.00060 -0.00000 0.00000 0.00000 10.71475 R2 1.82003 0.00001 0.00003 -0.00003 -0.00001 1.82002 R3 1.82365 -0.00121 -0.00146 -0.00092 -0.00277 1.82087 R4 1.82006 0.00001 0.00001 -0.00001 -0.00000 1.82005 R5 1.82007 0.00001 0.00000 -0.00002 -0.00002 1.82005 R6 9.10003 0.00030 0.03763 -0.00331 0.03389 9.13393 A1 1.83173 -0.00006 -0.00015 0.00014 -0.00001 1.83172 A2 1.83569 0.00007 0.00038 0.00092 0.00140 1.83709 A3 2.22016 -0.00003 -0.00544 -0.00687 -0.01220 2.20797 A4 2.15803 -0.00002 0.01663 0.00714 0.02387 2.18190 A5 2.61451 0.00025 -0.04377 0.00452 -0.03961 2.57490 A6 3.18336 -0.00004 -0.01026 -0.01659 -0.02685 3.15651 D1 1.65344 0.00003 0.00518 0.00082 0.00600 1.65944 D2 -1.81660 -0.00002 0.05565 0.00366 0.05931 -1.75729 D3 2.77389 0.00005 0.03045 0.00112 0.03152 2.80541 Item Value Threshold Converged? Maximum Force 0.000984 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.059996 0.001800 NO RMS Displacement 0.027191 0.001200 NO Predicted change in Energy=-2.460300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.255527 -0.395840 -1.601718 2 8 0 0.236354 0.372374 3.994424 3 1 0 0.978181 0.120904 4.554848 4 1 0 -0.301231 0.961236 4.534670 5 1 0 -0.709368 -1.168273 -1.248219 6 1 0 0.049549 0.089338 -0.827130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.670000 0.000000 3 H 6.300187 0.963130 0.000000 4 H 6.284823 0.963131 1.530837 0.000000 5 H 0.963113 5.545564 6.179432 6.176017 0.000000 6 H 0.963564 4.833465 5.461596 5.443543 1.528023 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 222.5864830 1.7283234 1.7275103 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5952871999 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.006854 -0.012219 -0.005666 Rot= 0.999997 0.001797 0.000602 0.001234 Ang= 0.26 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920115799 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0032 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 0.000053100 0.000061066 0.000306572 2 8 -0.000034713 -0.000060736 -0.000376861 3 1 -0.000042905 0.000044992 0.000036339 4 1 0.000054185 -0.000023588 0.000038411 5 1 -0.000006006 0.000002027 0.000003550 6 1 -0.000023661 -0.000023761 -0.000008011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376861 RMS 0.000119918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217368 RMS 0.000072568 Search for a local minimum. Step number 12 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 7 8 9 10 11 12 DE= -2.02D-06 DEPred=-2.46D-06 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 9.34D-02 DXNew= 2.0665D-01 2.8005D-01 Trust test= 8.23D-01 RLast= 9.34D-02 DXMaxT set to 2.07D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07153 R2 -0.01370 0.55428 R3 0.12936 -0.00577 0.38012 R4 -0.00432 -0.00016 -0.01245 0.53758 R5 -0.00436 -0.00283 -0.01203 -0.01048 0.53279 R6 -0.04570 0.00120 -0.13201 0.00485 0.00455 A1 0.01075 0.02538 0.02410 0.00234 0.00396 A2 -0.02014 0.00096 -0.04714 0.02773 0.02733 A3 0.00886 -0.00047 0.02171 -0.01302 -0.01266 A4 0.00831 -0.00041 0.01943 -0.01230 -0.01179 A5 -0.03519 0.00144 -0.10251 0.00321 0.00319 A6 -0.00114 0.00009 -0.00373 0.00102 0.00106 D1 -0.00273 0.00008 -0.00877 -0.00156 -0.00199 D2 0.00364 -0.00012 0.01138 0.00102 0.00143 D3 -0.00527 0.00066 -0.01576 0.00129 0.00084 R6 A1 A2 A3 A4 R6 0.04896 A1 -0.00743 0.15609 A2 0.02221 -0.00351 0.10582 A3 -0.00930 0.00096 -0.04948 0.02592 A4 -0.00859 0.00114 -0.04951 0.02467 0.02533 A5 0.03794 -0.00710 0.01437 -0.00568 -0.00502 A6 0.00150 -0.00021 0.00236 -0.00151 -0.00080 D1 0.00248 0.00080 -0.00561 0.00229 0.00256 D2 -0.00355 -0.00072 0.00395 -0.00141 -0.00182 D3 0.00499 0.00004 0.00432 -0.00311 -0.00238 A5 A6 D1 D2 D3 A5 0.03016 A6 0.00126 0.00158 D1 0.00158 -0.00007 0.00185 D2 -0.00233 -0.00015 -0.00174 0.00189 D3 0.00361 0.00019 0.00127 -0.00137 0.00242 ITU= 1 -1 1 -1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00007 0.00009 0.00048 0.00083 0.00179 Eigenvalues --- 0.13661 0.15211 0.44696 0.53748 0.54615 Eigenvalues --- 0.556391000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.02D-05 Eigenvector: A5 R6 D1 D3 D2 1 0.55803 -0.46370 0.45748 -0.44493 -0.18981 A3 A6 A4 R3 A2 1 -0.13815 -0.10539 -0.00901 -0.00523 0.00227 Eigenvalue 2 is 9.16D-05 Eigenvector: D2 D1 A5 R6 A6 1 0.71505 0.65621 -0.16703 0.14172 0.07868 A4 A3 D3 R3 A2 1 0.04641 -0.04150 0.00581 -0.00101 0.00081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.01635696D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.37957 0.19871 -1.73515 -1.84314 3.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03177168 RMS(Int)= 0.00094493 Iteration 2 RMS(Cart)= 0.00074847 RMS(Int)= 0.00022422 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00022422 Iteration 1 RMS(Cart)= 0.00002504 RMS(Int)= 0.00001345 Iteration 2 RMS(Cart)= 0.00000739 RMS(Int)= 0.00001478 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00001562 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 -0.00022 0.00000 0.00000 -0.00000 10.71475 R2 1.82002 0.00000 -0.00007 0.00005 -0.00003 1.81999 R3 1.82087 -0.00010 0.00001 -0.00066 -0.00054 1.82033 R4 1.82005 -0.00002 -0.00006 0.00006 0.00000 1.82005 R5 1.82005 -0.00002 -0.00008 0.00008 0.00000 1.82006 R6 9.13393 -0.00009 0.00454 -0.04783 -0.04315 9.09078 A1 1.83172 -0.00000 0.00018 -0.00000 0.00018 1.83190 A2 1.83709 -0.00008 0.00042 -0.00064 0.00016 1.83725 A3 2.20797 0.00004 -0.01099 -0.00736 -0.01788 2.19009 A4 2.18190 0.00004 0.01397 -0.00607 0.00826 2.19016 A5 2.57490 -0.00005 -0.00331 0.05776 0.05460 2.62950 A6 3.15651 -0.00001 -0.01824 -0.00676 -0.02499 3.13152 D1 1.65944 0.00001 0.00487 0.04590 0.05058 1.71002 D2 -1.75729 -0.00000 0.02337 -0.01776 0.00580 -1.75149 D3 2.80541 -0.00000 0.01171 -0.04174 -0.03041 2.77500 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.079690 0.001800 NO RMS Displacement 0.032057 0.001200 NO Predicted change in Energy=-9.470693D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.237895 -0.389733 -1.598504 2 8 0 0.229378 0.370406 4.000847 3 1 0 0.986643 0.131804 4.546045 4 1 0 -0.297832 0.964799 4.545247 5 1 0 -0.718647 -1.165297 -1.290389 6 1 0 0.036311 0.067759 -0.796371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.670000 0.000000 3 H 6.287049 0.963131 0.000000 4 H 6.291584 0.963132 1.530933 0.000000 5 H 0.963098 5.590556 6.217270 6.226479 0.000000 6 H 0.963278 4.810632 5.426661 5.426713 1.527888 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.0404735 1.7276048 1.7269089 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5950610203 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.015538 0.004664 0.006447 Rot= 0.999998 -0.000397 0.001709 0.001137 Ang= -0.24 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920116993 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0032 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 -0.000061003 -0.000088826 0.000076160 2 8 -0.000042723 -0.000063447 -0.000393253 3 1 -0.000051468 0.000052770 0.000043732 4 1 0.000068720 -0.000028280 0.000044386 5 1 -0.000000794 -0.000004376 -0.000009297 6 1 0.000087268 0.000132160 0.000238271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393253 RMS 0.000123538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170817 RMS 0.000079773 Search for a local minimum. Step number 13 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 7 8 9 10 11 12 13 DE= -1.19D-06 DEPred=-9.47D-07 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 9.68D-02 DXNew= 3.4755D-01 2.9044D-01 Trust test= 1.26D+00 RLast= 9.68D-02 DXMaxT set to 2.90D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07153 R2 -0.01547 0.55437 R3 0.12927 -0.01058 0.37850 R4 -0.00491 0.00059 -0.01428 0.53747 R5 -0.00585 -0.00204 -0.01631 -0.01026 0.53336 R6 -0.04451 0.00335 -0.12831 0.00535 0.00610 A1 0.01395 0.02517 0.03296 0.00122 0.00271 A2 -0.01603 0.00343 -0.03667 0.02528 0.02596 A3 0.00672 -0.00147 0.01627 -0.01181 -0.01190 A4 0.00705 -0.00166 0.01646 -0.01122 -0.01125 A5 -0.03386 0.00303 -0.09800 0.00376 0.00454 A6 0.00009 0.00008 -0.00040 0.00029 0.00034 D1 -0.00394 -0.00005 -0.01216 -0.00115 -0.00162 D2 0.00476 -0.00012 0.01455 0.00083 0.00123 D3 -0.00505 0.00072 -0.01514 0.00134 0.00093 R6 A1 A2 A3 A4 R6 0.04644 A1 -0.01089 0.15713 A2 0.01649 -0.00669 0.08985 A3 -0.00637 0.00229 -0.04220 0.02265 A4 -0.00668 0.00277 -0.04221 0.02130 0.02200 A5 0.03548 -0.00961 0.01069 -0.00379 -0.00394 A6 0.00016 -0.00009 -0.00023 -0.00034 0.00052 D1 0.00376 0.00071 -0.00377 0.00146 0.00165 D2 -0.00470 -0.00041 0.00326 -0.00112 -0.00149 D3 0.00454 -0.00019 0.00416 -0.00307 -0.00235 A5 A6 D1 D2 D3 A5 0.02763 A6 0.00032 0.00144 D1 0.00250 0.00000 0.00183 D2 -0.00320 -0.00008 -0.00182 0.00200 D3 0.00322 0.00008 0.00140 -0.00148 0.00244 ITU= 1 1 -1 1 -1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00004 0.00007 0.00045 0.00066 0.00187 Eigenvalues --- 0.11952 0.15103 0.43111 0.53721 0.54565 Eigenvalues --- 0.557151000.000001000.000001000.000001000.00000 Eigenvalue 1 is 3.92D-05 Eigenvector: A5 R6 D3 D1 D2 1 0.63604 -0.49038 -0.38904 0.33878 -0.25552 A3 A6 A4 R3 A2 1 -0.11428 -0.10026 -0.01909 0.00901 -0.00316 Eigenvalue 2 is 6.90D-05 Eigenvector: D1 D2 A3 A5 A4 1 0.70188 0.68838 -0.09663 -0.09013 0.08787 R6 D3 A6 R3 A2 1 0.07273 -0.05453 -0.00567 -0.00464 -0.00191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.46315591D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.67040 -0.45732 0.40770 -0.99047 -1.63031 RFO-DIIS coefs: 3.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01095473 RMS(Int)= 0.00114608 Iteration 2 RMS(Cart)= 0.00010371 RMS(Int)= 0.00113894 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00113894 Iteration 1 RMS(Cart)= 0.00057157 RMS(Int)= 0.00030480 Iteration 2 RMS(Cart)= 0.00016801 RMS(Int)= 0.00033493 Iteration 3 RMS(Cart)= 0.00004937 RMS(Int)= 0.00035380 Iteration 4 RMS(Cart)= 0.00001451 RMS(Int)= 0.00036004 Iteration 5 RMS(Cart)= 0.00000426 RMS(Int)= 0.00036193 Iteration 6 RMS(Cart)= 0.00000125 RMS(Int)= 0.00036249 Iteration 7 RMS(Cart)= 0.00000037 RMS(Int)= 0.00036265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 -0.00014 -0.00000 0.00000 0.00000 10.71475 R2 1.81999 0.00000 -0.00001 0.00002 0.00000 1.81999 R3 1.82033 0.00013 0.00093 0.00023 -0.00163 1.81870 R4 1.82005 -0.00003 -0.00004 0.00004 -0.00000 1.82005 R5 1.82006 -0.00003 -0.00005 0.00005 -0.00001 1.82005 R6 9.09078 -0.00017 0.04998 -0.03717 0.00974 9.10052 A1 1.83190 0.00002 -0.00016 0.00016 0.00001 1.83191 A2 1.83725 -0.00010 -0.00055 -0.00046 -0.00002 1.83723 A3 2.19009 0.00005 -0.00238 -0.00306 -0.00435 2.18574 A4 2.19016 0.00005 0.01586 -0.00516 0.01166 2.20182 A5 2.62950 -0.00011 -0.05702 0.04870 -0.01067 2.61883 A6 3.13152 0.00001 -0.00281 -0.00344 -0.00630 3.12522 D1 1.71002 0.00000 -0.02077 0.03088 0.00997 1.71999 D2 -1.75149 0.00000 0.04587 -0.00865 0.03736 -1.71413 D3 2.77500 -0.00001 0.04272 -0.02359 0.01861 2.79361 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.016428 0.001800 NO RMS Displacement 0.011208 0.001200 NO Predicted change in Energy=-1.220091D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.235051 -0.395260 -1.599506 2 8 0 0.230630 0.376217 3.998428 3 1 0 0.988144 0.133910 4.541643 4 1 0 -0.303202 0.956118 4.551922 5 1 0 -0.726269 -1.160284 -1.281695 6 1 0 0.043706 0.069036 -0.803916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.670000 0.000000 3 H 6.284102 0.963131 0.000000 4 H 6.298487 0.963129 1.530916 0.000000 5 H 0.963099 5.581773 6.206884 6.220067 0.000000 6 H 0.962413 4.815788 5.428736 5.439878 1.527207 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.0599825 1.7275790 1.7269497 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5989627475 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.003663 -0.003515 -0.002280 Rot= 1.000000 0.000746 0.000190 0.000541 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920115650 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0032 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 -0.000330189 -0.000526343 -0.000608487 2 8 -0.000043490 -0.000067967 -0.000389262 3 1 -0.000049363 0.000051478 0.000042808 4 1 0.000067026 -0.000023422 0.000042286 5 1 0.000001917 -0.000004661 -0.000033625 6 1 0.000354099 0.000570915 0.000946280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946280 RMS 0.000355593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794410 RMS 0.000246097 Search for a local minimum. Step number 14 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 7 8 9 10 11 12 13 14 DE= 1.34D-06 DEPred=-1.22D-06 R=-1.10D+00 Trust test=-1.10D+00 RLast= 4.74D-02 DXMaxT set to 1.45D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07945 R2 -0.01571 0.55466 R3 0.14671 -0.01012 0.41284 R4 -0.00471 0.00129 -0.01352 0.53727 R5 -0.00553 -0.00117 -0.01485 -0.01019 0.53380 R6 -0.05356 0.00400 -0.14883 0.00518 0.00595 A1 0.01470 0.02500 0.03318 0.00052 0.00187 A2 -0.01704 0.00441 -0.04217 0.02193 0.02270 A3 0.00734 -0.00180 0.01951 -0.01022 -0.01030 A4 0.00719 -0.00220 0.01817 -0.00957 -0.00967 A5 -0.03926 0.00327 -0.10908 0.00360 0.00431 A6 -0.00115 0.00028 -0.00394 0.00049 0.00061 D1 -0.00488 -0.00033 -0.01424 -0.00099 -0.00158 D2 0.00559 -0.00001 0.01622 0.00061 0.00105 D3 -0.00590 0.00056 -0.01717 0.00122 0.00071 R6 A1 A2 A3 A4 R6 0.05663 A1 -0.01216 0.15746 A2 0.01653 -0.00786 0.07665 A3 -0.00647 0.00280 -0.03635 0.02011 A4 -0.00636 0.00333 -0.03534 0.01821 0.01846 A5 0.04168 -0.01005 0.01148 -0.00428 -0.00411 A6 0.00142 -0.00055 -0.00017 -0.00034 0.00051 D1 0.00489 0.00092 -0.00216 0.00068 0.00093 D2 -0.00573 -0.00038 0.00224 -0.00062 -0.00105 D3 0.00545 -0.00010 0.00467 -0.00339 -0.00253 A5 A6 D1 D2 D3 A5 0.03101 A6 0.00127 0.00140 D1 0.00323 0.00010 0.00178 D2 -0.00381 -0.00023 -0.00178 0.00201 D3 0.00378 0.00019 0.00154 -0.00157 0.00261 ITU= -1 1 1 -1 1 -1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00001 0.00009 0.00041 0.00059 0.00183 Eigenvalues --- 0.10088 0.15202 0.47603 0.54043 0.54561 Eigenvalues --- 0.558671000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.71D-06 Eigenvector: A5 R6 D2 D3 D1 1 0.67430 -0.52096 -0.35023 -0.31846 0.17920 A6 A3 A4 A2 A1 1 -0.10976 -0.06188 -0.04284 -0.00262 0.00210 Eigenvalue 2 is 9.06D-05 Eigenvector: D1 D2 D3 A3 A4 1 0.77663 0.58560 -0.18336 -0.12053 0.07530 A2 A5 A1 A6 R3 1 -0.00851 0.00360 -0.00274 -0.00175 -0.00165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.57604808D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.06482 0.93518 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04597024 RMS(Int)= 0.00193234 Iteration 2 RMS(Cart)= 0.00156273 RMS(Int)= 0.00066716 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00066716 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066716 Iteration 1 RMS(Cart)= 0.00034021 RMS(Int)= 0.00019259 Iteration 2 RMS(Cart)= 0.00010330 RMS(Int)= 0.00021197 Iteration 3 RMS(Cart)= 0.00003137 RMS(Int)= 0.00022454 Iteration 4 RMS(Cart)= 0.00000953 RMS(Int)= 0.00022885 Iteration 5 RMS(Cart)= 0.00000289 RMS(Int)= 0.00023020 Iteration 6 RMS(Cart)= 0.00000088 RMS(Int)= 0.00023061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 0.00010 -0.00000 0.00000 -0.00000 10.71475 R2 1.81999 -0.00001 -0.00000 0.00000 0.00000 1.81999 R3 1.81870 0.00079 0.00153 0.00048 0.00383 1.82252 R4 1.82005 -0.00003 0.00000 0.00003 0.00003 1.82008 R5 1.82005 -0.00003 0.00001 0.00004 0.00004 1.82009 R6 9.10052 -0.00040 -0.00911 -0.05469 -0.06187 9.03865 A1 1.83191 0.00006 -0.00001 0.00018 0.00017 1.83207 A2 1.83723 -0.00010 0.00002 -0.00102 -0.00141 1.83581 A3 2.18574 0.00005 0.00406 -0.00172 0.00185 2.18759 A4 2.20182 0.00004 -0.01090 -0.00900 -0.02031 2.18151 A5 2.61883 -0.00029 0.00998 0.07006 0.08130 2.70013 A6 3.12522 0.00001 0.00589 0.00158 0.00749 3.13270 D1 1.71999 -0.00002 -0.00932 0.03578 0.02654 1.74653 D2 -1.71413 0.00002 -0.03494 -0.02127 -0.05629 -1.77042 D3 2.79361 -0.00004 -0.01740 -0.03359 -0.05071 2.74290 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.119903 0.001800 NO RMS Displacement 0.046650 0.001200 NO Predicted change in Energy=-1.958215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.228475 -0.374859 -1.593786 2 8 0 0.227423 0.363833 4.009373 3 1 0 0.993955 0.145370 4.550070 4 1 0 -0.293577 0.972109 4.544371 5 1 0 -0.722144 -1.163548 -1.345145 6 1 0 0.020776 0.036833 -0.758008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.669999 0.000000 3 H 6.285852 0.963147 0.000000 4 H 6.284547 0.963153 1.530120 0.000000 5 H 0.963100 5.648489 6.277884 6.279419 0.000000 6 H 0.964438 4.783048 5.397643 5.393402 1.528913 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.1297703 1.7266975 1.7259390 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5873347897 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.004706 0.015665 0.011109 Rot= 0.999997 -0.002092 0.000506 -0.000675 Ang= -0.26 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920116565 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0032 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 0.000238943 0.000411275 0.001026853 2 8 -0.000014395 -0.000008133 -0.000243009 3 1 0.000012913 -0.000026818 -0.000032893 4 1 -0.000025517 -0.000004950 -0.000032923 5 1 0.000006984 0.000005897 0.000015230 6 1 -0.000218928 -0.000377272 -0.000733258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026853 RMS 0.000339278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000714284 RMS 0.000224859 Search for a local minimum. Step number 15 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 7 8 9 10 11 12 13 14 15 DE= -9.15D-07 DEPred=-1.96D-06 R= 4.67D-01 Trust test= 4.67D-01 RLast= 1.32D-01 DXMaxT set to 1.45D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07285 R2 -0.01561 0.55354 R3 0.12828 -0.00990 0.36339 R4 -0.00087 0.00198 -0.00306 0.53574 R5 -0.00175 -0.00085 -0.00462 -0.01146 0.53265 R6 -0.04557 0.00411 -0.12625 0.00079 0.00170 A1 0.01400 0.02612 0.03140 0.00042 0.00212 A2 -0.00194 0.00973 0.00020 0.01413 0.01676 A3 0.00026 -0.00441 -0.00029 -0.00649 -0.00747 A4 -0.00055 -0.00466 -0.00345 -0.00590 -0.00687 A5 -0.03277 0.00360 -0.09154 0.00034 0.00124 A6 -0.00050 0.00011 -0.00193 0.00010 0.00016 D1 -0.00390 -0.00074 -0.01168 -0.00090 -0.00160 D2 0.00417 0.00035 0.01256 0.00079 0.00132 D3 -0.00466 0.00084 -0.01392 0.00055 0.00015 R6 A1 A2 A3 A4 R6 0.04695 A1 -0.01147 0.15636 A2 -0.00118 -0.01083 0.03286 A3 0.00182 0.00430 -0.01525 0.00993 A4 0.00259 0.00458 -0.01474 0.00828 0.00879 A5 0.03372 -0.00975 -0.00280 0.00237 0.00299 A6 0.00068 -0.00025 -0.00091 0.00000 0.00091 D1 0.00392 0.00139 -0.00113 0.00014 0.00047 D2 -0.00422 -0.00086 0.00235 -0.00063 -0.00114 D3 0.00396 -0.00025 0.00120 -0.00174 -0.00084 A5 A6 D1 D2 D3 A5 0.02476 A6 0.00064 0.00134 D1 0.00262 0.00005 0.00151 D2 -0.00284 -0.00008 -0.00155 0.00177 D3 0.00265 0.00012 0.00150 -0.00147 0.00235 ITU= 0 -1 1 1 -1 1 -1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00002 0.00011 0.00040 0.00052 0.00181 Eigenvalues --- 0.04431 0.15186 0.40919 0.52417 0.54544 Eigenvalues --- 0.556431000.000001000.000001000.000001000.00000 Eigenvalue 1 is 1.81D-05 Eigenvector: D2 D1 A5 R6 A4 1 0.67084 0.59947 -0.31134 0.21279 0.15729 A3 A6 A2 D3 A1 1 -0.11828 -0.08420 -0.03678 -0.03305 -0.00839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.55401700D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.51203 0.34022 0.00000 0.14775 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02615594 RMS(Int)= 0.00063210 Iteration 2 RMS(Cart)= 0.00048736 RMS(Int)= 0.00025548 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00025548 Iteration 1 RMS(Cart)= 0.00013510 RMS(Int)= 0.00007386 Iteration 2 RMS(Cart)= 0.00004028 RMS(Int)= 0.00008122 Iteration 3 RMS(Cart)= 0.00001201 RMS(Int)= 0.00008590 Iteration 4 RMS(Cart)= 0.00000358 RMS(Int)= 0.00008748 Iteration 5 RMS(Cart)= 0.00000107 RMS(Int)= 0.00008796 Iteration 6 RMS(Cart)= 0.00000032 RMS(Int)= 0.00008810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 -0.00046 0.00000 0.00000 0.00000 10.71475 R2 1.81999 -0.00000 0.00000 0.00000 0.00000 1.82000 R3 1.82252 -0.00071 -0.00155 0.00000 -0.00223 1.82029 R4 1.82008 -0.00000 -0.00001 0.00000 -0.00001 1.82007 R5 1.82009 -0.00001 -0.00002 0.00000 -0.00002 1.82007 R6 9.03865 0.00015 0.03513 0.00000 0.03438 9.07303 A1 1.83207 -0.00003 -0.00011 0.00000 -0.00011 1.83197 A2 1.83581 0.00006 0.00067 0.00000 0.00080 1.83661 A3 2.18759 -0.00003 0.00238 0.00000 0.00252 2.19012 A4 2.18151 -0.00002 0.00697 0.00000 0.00709 2.18860 A5 2.70013 0.00009 -0.04616 0.00000 -0.04670 2.65343 A6 3.13270 0.00001 0.00097 0.00000 0.00096 3.13367 D1 1.74653 0.00001 -0.02190 0.00000 -0.02191 1.72462 D2 -1.77042 -0.00001 0.02109 0.00000 0.02111 -1.74932 D3 2.74290 0.00002 0.02649 0.00000 0.02642 2.76932 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.068623 0.001800 NO RMS Displacement 0.026212 0.001200 NO Predicted change in Energy=-1.565733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.234661 -0.384770 -1.597176 2 8 0 0.229845 0.369303 4.003226 3 1 0 0.989674 0.137767 4.547916 4 1 0 -0.298072 0.965025 4.545500 5 1 0 -0.722081 -1.163771 -1.308831 6 1 0 0.033253 0.056183 -0.783760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.670000 0.000000 3 H 6.287623 0.963139 0.000000 4 H 6.289550 0.963141 1.530572 0.000000 5 H 0.963101 5.610208 6.239039 6.243777 0.000000 6 H 0.963257 4.801242 5.417395 5.416344 1.527913 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.8728031 1.7272398 1.7265442 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5941858845 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.005121 -0.007700 -0.006321 Rot= 0.999999 0.000958 -0.000529 0.000049 Ang= 0.13 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920117325 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0032 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 -0.000075586 -0.000111631 0.000056993 2 8 -0.000030566 -0.000041720 -0.000323894 3 1 -0.000023080 0.000018576 0.000008603 4 1 0.000027661 -0.000016524 0.000008999 5 1 0.000003990 0.000002555 -0.000015133 6 1 0.000097581 0.000148744 0.000264432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323894 RMS 0.000113749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180585 RMS 0.000077766 Search for a local minimum. Step number 16 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 7 8 9 10 11 12 13 14 15 16 DE= -7.60D-07 DEPred=-1.57D-06 R= 4.85D-01 Trust test= 4.85D-01 RLast= 7.11D-02 DXMaxT set to 1.45D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07329 R2 -0.01711 0.55396 R3 0.12131 -0.01315 0.31974 R4 -0.00170 0.00199 -0.00549 0.53640 R5 -0.00295 -0.00075 -0.00798 -0.01082 0.53331 R6 -0.04717 0.00579 -0.12306 0.00213 0.00347 A1 0.01504 0.02580 0.03222 0.00042 0.00207 A2 -0.00109 0.00882 -0.00034 0.01681 0.01931 A3 -0.00064 -0.00384 -0.00144 -0.00760 -0.00848 A4 -0.00047 -0.00438 -0.00161 -0.00713 -0.00808 A5 -0.03131 0.00472 -0.08151 0.00145 0.00268 A6 0.00090 -0.00022 0.00195 0.00030 0.00028 D1 -0.00467 -0.00026 -0.01285 -0.00122 -0.00182 D2 0.00474 0.00002 0.01313 0.00099 0.00147 D3 -0.00369 0.00094 -0.01025 0.00052 0.00015 R6 A1 A2 A3 A4 R6 0.04923 A1 -0.01302 0.15649 A2 -0.00086 -0.01062 0.04450 A3 0.00201 0.00397 -0.02061 0.01236 A4 0.00186 0.00466 -0.01965 0.01047 0.01082 A5 0.03272 -0.01042 -0.00194 0.00218 0.00202 A6 -0.00107 0.00004 0.00046 -0.00085 0.00024 D1 0.00489 0.00100 -0.00366 0.00148 0.00161 D2 -0.00507 -0.00065 0.00389 -0.00148 -0.00181 D3 0.00325 -0.00014 0.00082 -0.00147 -0.00067 A5 A6 D1 D2 D3 A5 0.02196 A6 -0.00081 0.00119 D1 0.00318 -0.00013 0.00198 D2 -0.00328 0.00006 -0.00191 0.00204 D3 0.00185 0.00010 0.00143 -0.00139 0.00208 ITU= 0 0 -1 1 1 -1 1 -1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00003 0.00010 0.00028 0.00043 0.00184 Eigenvalues --- 0.06023 0.15099 0.37809 0.52642 0.54551 Eigenvalues --- 0.557161000.000001000.000001000.000001000.00000 Eigenvalue 1 is 2.70D-05 Eigenvector: A5 R6 D1 D2 D3 1 0.64263 -0.45798 -0.38631 -0.35273 0.18331 A3 A4 A6 A2 A1 1 0.16752 -0.14635 0.13916 0.03107 0.01043 Eigenvalue 2 is 9.80D-05 Eigenvector: D1 D2 A5 R6 D3 1 0.65175 0.49534 0.46106 -0.32905 -0.06111 A3 A6 A4 A2 R3 1 -0.05825 0.02964 0.02829 0.01208 -0.00600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.88839017D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.63732 0.17232 0.17146 -1.22119 0.24008 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00731020 RMS(Int)= 0.00013875 Iteration 2 RMS(Cart)= 0.00004369 RMS(Int)= 0.00013104 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013104 Iteration 1 RMS(Cart)= 0.00006835 RMS(Int)= 0.00003770 Iteration 2 RMS(Cart)= 0.00002048 RMS(Int)= 0.00004147 Iteration 3 RMS(Cart)= 0.00000614 RMS(Int)= 0.00004388 Iteration 4 RMS(Cart)= 0.00000184 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000055 RMS(Int)= 0.00004494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 -0.00013 0.00000 0.00000 0.00000 10.71475 R2 1.82000 -0.00001 0.00001 -0.00004 -0.00003 1.81997 R3 1.82029 0.00015 0.00020 0.00034 0.00020 1.82049 R4 1.82007 -0.00002 0.00001 -0.00004 -0.00002 1.82005 R5 1.82007 -0.00002 0.00002 -0.00004 -0.00003 1.82005 R6 9.07303 -0.00018 -0.00826 -0.00023 -0.00887 9.06417 A1 1.83197 0.00002 0.00003 0.00010 0.00013 1.83209 A2 1.83661 -0.00003 -0.00070 0.00065 0.00003 1.83664 A3 2.19012 0.00001 0.00313 -0.00089 0.00232 2.19244 A4 2.18860 0.00001 -0.00247 0.00029 -0.00211 2.18650 A5 2.65343 -0.00012 0.01248 -0.00013 0.01208 2.66551 A6 3.13367 0.00001 0.00650 0.00059 0.00709 3.14076 D1 1.72462 -0.00001 0.00516 -0.00016 0.00502 1.72964 D2 -1.74932 0.00001 0.00314 0.00011 0.00321 -1.74610 D3 2.76932 -0.00001 0.00134 -0.00008 0.00126 2.77059 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.017531 0.001800 NO RMS Displacement 0.007268 0.001200 NO Predicted change in Energy=-1.149095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.234735 -0.381380 -1.596547 2 8 0 0.231486 0.369125 4.004192 3 1 0 0.991206 0.141403 4.550620 4 1 0 -0.299418 0.964136 4.544300 5 1 0 -0.724185 -1.162693 -1.318108 6 1 0 0.033605 0.049147 -0.777581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.670000 0.000000 3 H 6.289984 0.963128 0.000000 4 H 6.286859 0.963127 1.530569 0.000000 5 H 0.963088 5.620201 6.251816 6.250733 0.000000 6 H 0.963362 4.796551 5.414355 5.410224 1.528061 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.3480737 1.7270403 1.7263328 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5933077325 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000356 0.003354 0.001061 Rot= 1.000000 -0.000248 -0.000136 -0.000229 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920117465 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0032 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 -0.000036547 -0.000055198 0.000128019 2 8 -0.000032060 -0.000051090 -0.000339275 3 1 -0.000015529 0.000017612 0.000015079 4 1 0.000021708 -0.000007105 0.000017358 5 1 0.000000040 -0.000001175 -0.000003250 6 1 0.000062388 0.000096956 0.000182070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339275 RMS 0.000102082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157626 RMS 0.000066690 Search for a local minimum. Step number 17 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.40D-07 DEPred=-1.15D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.79D-02 DXMaxT set to 1.45D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.05655 R2 -0.01458 0.55386 R3 0.08100 -0.00683 0.22406 R4 -0.00218 0.00257 -0.00847 0.53622 R5 -0.00301 0.00003 -0.00998 -0.01073 0.53382 R6 -0.03005 0.00302 -0.08224 0.00252 0.00335 A1 0.01102 0.02577 0.02258 -0.00075 0.00053 A2 -0.00642 0.00931 -0.01838 0.01439 0.01659 A3 0.00240 -0.00417 0.00824 -0.00648 -0.00722 A4 0.00196 -0.00455 0.00681 -0.00580 -0.00659 A5 -0.02121 0.00282 -0.05810 0.00219 0.00302 A6 0.00093 -0.00039 0.00255 0.00041 0.00028 D1 -0.00235 -0.00084 -0.00664 -0.00079 -0.00150 D2 0.00259 0.00060 0.00753 0.00051 0.00110 D3 -0.00279 0.00078 -0.00821 0.00056 0.00013 R6 A1 A2 A3 A4 R6 0.03163 A1 -0.00871 0.15697 A2 0.00501 -0.01151 0.04009 A3 -0.00135 0.00452 -0.01846 0.01129 A4 -0.00079 0.00501 -0.01718 0.00927 0.00942 A5 0.02247 -0.00755 0.00381 -0.00087 -0.00066 A6 -0.00093 0.00048 0.00167 -0.00138 -0.00043 D1 0.00248 0.00177 -0.00158 0.00040 0.00067 D2 -0.00285 -0.00137 0.00166 -0.00033 -0.00081 D3 0.00241 0.00016 0.00138 -0.00175 -0.00093 A5 A6 D1 D2 D3 A5 0.01631 A6 -0.00082 0.00122 D1 0.00149 -0.00024 0.00132 D2 -0.00177 0.00014 -0.00126 0.00141 D3 0.00145 0.00008 0.00134 -0.00132 0.00203 ITU= 0 0 0 -1 1 1 -1 1 -1 1 1 1 0 -1 -1 1 Eigenvalues --- 0.00006 0.00015 0.00020 0.00040 0.00165 Eigenvalues --- 0.05238 0.15030 0.26499 0.52622 0.54551 Eigenvalues --- 0.556421000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.05D-05 Eigenvector: D1 D2 D3 A5 R6 1 0.80704 0.36725 -0.34223 0.22228 -0.15801 A3 A6 A4 A2 A1 1 -0.12985 0.06170 0.03378 -0.02240 -0.00304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.32534100D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57608 0.70317 0.11656 0.02306 -0.41888 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00533313 RMS(Int)= 0.00004202 Iteration 2 RMS(Cart)= 0.00002065 RMS(Int)= 0.00003449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003449 Iteration 1 RMS(Cart)= 0.00001811 RMS(Int)= 0.00001006 Iteration 2 RMS(Cart)= 0.00000545 RMS(Int)= 0.00001107 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00001171 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 -0.00016 0.00000 0.00000 -0.00000 10.71475 R2 1.81997 -0.00000 0.00001 -0.00001 0.00000 1.81998 R3 1.82049 0.00007 0.00012 0.00038 0.00060 1.82109 R4 1.82005 -0.00001 0.00002 -0.00001 0.00001 1.82005 R5 1.82005 -0.00001 0.00002 -0.00001 0.00001 1.82005 R6 9.06417 -0.00015 -0.00705 -0.00020 -0.00715 9.05702 A1 1.83209 0.00001 -0.00002 0.00000 -0.00001 1.83208 A2 1.83664 -0.00004 -0.00036 0.00016 -0.00018 1.83646 A3 2.19244 0.00002 -0.00137 -0.00117 -0.00253 2.18991 A4 2.18650 0.00002 -0.00028 0.00108 0.00081 2.18731 A5 2.66551 -0.00011 0.00955 -0.00021 0.00940 2.67492 A6 3.14076 0.00000 -0.00241 0.00110 -0.00131 3.13945 D1 1.72964 -0.00000 0.00643 -0.00037 0.00607 1.73571 D2 -1.74610 0.00001 -0.00210 -0.00005 -0.00216 -1.74826 D3 2.77059 -0.00001 -0.00543 -0.00013 -0.00555 2.76503 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.013812 0.001800 NO RMS Displacement 0.005354 0.001200 NO Predicted change in Energy=-8.096815D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.232807 -0.379834 -1.595917 2 8 0 0.230369 0.368552 4.005358 3 1 0 0.992343 0.143029 4.549560 4 1 0 -0.298537 0.965191 4.545637 5 1 0 -0.724765 -1.162362 -1.325417 6 1 0 0.031355 0.045163 -0.772345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.670000 0.000000 3 H 6.288185 0.963130 0.000000 4 H 6.287456 0.963131 1.530469 0.000000 5 H 0.963090 5.627890 6.258424 6.259188 0.000000 6 H 0.963678 4.792768 5.408858 5.407052 1.528307 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.6129478 1.7269277 1.7262104 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5915381718 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001550 0.001253 0.001191 Rot= 1.000000 -0.000123 0.000204 0.000100 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920117507 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0032 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 0.000051057 0.000086527 0.000389540 2 8 -0.000028436 -0.000043510 -0.000319329 3 1 -0.000008033 0.000007978 0.000005650 4 1 0.000010617 -0.000005270 0.000006297 5 1 0.000001172 0.000000319 0.000002078 6 1 -0.000026378 -0.000046044 -0.000084236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389540 RMS 0.000123999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245607 RMS 0.000078662 Search for a local minimum. Step number 18 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.17D-08 DEPred=-8.10D-08 R= 5.15D-01 Trust test= 5.15D-01 RLast= 1.49D-02 DXMaxT set to 1.45D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07004 R2 -0.01386 0.55409 R3 0.11732 -0.00525 0.32351 R4 -0.00251 0.00208 -0.00901 0.53517 R5 -0.00288 -0.00034 -0.00944 -0.01199 0.53239 R6 -0.04313 0.00217 -0.11729 0.00259 0.00293 A1 0.01193 0.02557 0.02565 -0.00022 0.00099 A2 -0.00937 0.00666 -0.02430 0.01315 0.01420 A3 0.00396 -0.00292 0.01145 -0.00607 -0.00626 A4 0.00283 -0.00328 0.00814 -0.00494 -0.00518 A5 -0.03020 0.00236 -0.08260 0.00206 0.00261 A6 0.00056 -0.00021 0.00152 0.00075 0.00068 D1 -0.00301 -0.00072 -0.00872 -0.00062 -0.00128 D2 0.00318 0.00053 0.00946 0.00052 0.00108 D3 -0.00461 0.00068 -0.01314 0.00073 0.00021 R6 A1 A2 A3 A4 R6 0.04413 A1 -0.00949 0.15733 A2 0.00769 -0.00877 0.04674 A3 -0.00285 0.00322 -0.02218 0.01330 A4 -0.00148 0.00364 -0.01962 0.01072 0.01018 A5 0.03088 -0.00835 0.00498 -0.00161 -0.00075 A6 -0.00042 0.00023 0.00210 -0.00150 -0.00069 D1 0.00312 0.00149 -0.00166 0.00045 0.00070 D2 -0.00339 -0.00115 0.00207 -0.00052 -0.00103 D3 0.00421 0.00004 0.00232 -0.00221 -0.00130 A5 A6 D1 D2 D3 A5 0.02194 A6 -0.00041 0.00108 D1 0.00202 -0.00023 0.00135 D2 -0.00224 0.00010 -0.00134 0.00150 D3 0.00268 0.00007 0.00141 -0.00140 0.00227 ITU= 0 0 0 0 -1 1 1 -1 1 -1 1 1 1 0 -1 -1 Eigenvalues --- 0.00005 0.00016 0.00019 0.00041 0.00139 Eigenvalues --- 0.06244 0.15257 0.37299 0.52413 0.54557 Eigenvalues --- 0.556361000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.99D-05 Eigenvector: D1 D2 D3 A3 A4 1 0.78854 0.54464 -0.22239 -0.13907 0.08614 A5 A6 R6 A2 A1 1 0.04643 0.04333 -0.03094 -0.01885 -0.00302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.74417033D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.67502 -0.34790 0.34519 -0.23000 -0.03849 RFO-DIIS coefs: -0.40381 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00618734 RMS(Int)= 0.00011808 Iteration 2 RMS(Cart)= 0.00003022 RMS(Int)= 0.00011329 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011329 Iteration 1 RMS(Cart)= 0.00006053 RMS(Int)= 0.00003390 Iteration 2 RMS(Cart)= 0.00001828 RMS(Int)= 0.00003730 Iteration 3 RMS(Cart)= 0.00000552 RMS(Int)= 0.00003949 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00004024 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00004047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 -0.00025 0.00000 0.00000 -0.00000 10.71475 R2 1.81998 -0.00000 -0.00000 -0.00001 -0.00001 1.81997 R3 1.82109 -0.00016 0.00000 -0.00017 0.00015 1.82124 R4 1.82005 -0.00001 -0.00000 -0.00000 -0.00000 1.82005 R5 1.82005 -0.00001 -0.00000 -0.00000 -0.00001 1.82005 R6 9.05702 -0.00007 -0.00804 0.00010 -0.00760 9.04942 A1 1.83208 -0.00000 0.00004 0.00002 0.00006 1.83214 A2 1.83646 -0.00001 -0.00021 0.00005 -0.00019 1.83628 A3 2.18991 0.00001 -0.00019 -0.00007 -0.00029 2.18961 A4 2.18731 0.00001 0.00035 0.00001 0.00034 2.18765 A5 2.67492 -0.00005 0.01055 0.00007 0.01085 2.68577 A6 3.13945 0.00000 0.00285 0.00007 0.00292 3.14237 D1 1.73571 0.00000 0.00677 -0.00002 0.00678 1.74249 D2 -1.74826 -0.00000 0.00397 -0.00003 0.00392 -1.74434 D3 2.76503 -0.00000 -0.00049 -0.00001 -0.00045 2.76458 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.015746 0.001800 NO RMS Displacement 0.006242 0.001200 NO Predicted change in Energy=-4.133913D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.231586 -0.377600 -1.595313 2 8 0 0.230840 0.368686 4.006304 3 1 0 0.993882 0.146112 4.550219 4 1 0 -0.299262 0.964497 4.546320 5 1 0 -0.726862 -1.161067 -1.333750 6 1 0 0.030947 0.039111 -0.766905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.670000 0.000000 3 H 6.288371 0.963128 0.000000 4 H 6.286928 0.963128 1.530357 0.000000 5 H 0.963085 5.636799 6.268234 6.267063 0.000000 6 H 0.963759 4.788747 5.404674 5.403308 1.528402 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.0453368 1.7267490 1.7260142 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5907118191 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001346 0.002245 0.001028 Rot= 1.000000 -0.000137 0.000046 -0.000028 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920117453 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0032 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 0.000075524 0.000120420 0.000452905 2 8 -0.000025080 -0.000040602 -0.000303771 3 1 0.000003661 -0.000002681 -0.000002239 4 1 -0.000004398 0.000001713 -0.000001832 5 1 -0.000000134 -0.000000818 0.000006342 6 1 -0.000049574 -0.000078032 -0.000151404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452905 RMS 0.000139731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268585 RMS 0.000090466 Search for a local minimum. Step number 19 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 5.35D-08 DEPred=-4.13D-08 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.57D-02 DXMaxT set to 7.26D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06035 R2 -0.01371 0.55440 R3 0.09061 -0.00453 0.24870 R4 -0.00373 0.00200 -0.01208 0.53577 R5 -0.00421 -0.00028 -0.01264 -0.01145 0.53294 R6 -0.03390 0.00195 -0.09189 0.00392 0.00433 A1 0.01046 0.02526 0.02088 -0.00032 0.00076 A2 -0.01227 0.00525 -0.03251 0.01534 0.01586 A3 0.00517 -0.00221 0.01493 -0.00711 -0.00703 A4 0.00459 -0.00262 0.01319 -0.00594 -0.00594 A5 -0.02334 0.00200 -0.06359 0.00281 0.00331 A6 0.00116 -0.00024 0.00310 0.00053 0.00045 D1 -0.00163 -0.00071 -0.00489 -0.00073 -0.00136 D2 0.00198 0.00057 0.00601 0.00058 0.00114 D3 -0.00333 0.00057 -0.00969 0.00086 0.00031 R6 A1 A2 A3 A4 R6 0.03532 A1 -0.00805 0.15737 A2 0.01130 -0.00780 0.05766 A3 -0.00444 0.00267 -0.02742 0.01580 A4 -0.00355 0.00328 -0.02473 0.01319 0.01252 A5 0.02431 -0.00696 0.00784 -0.00293 -0.00237 A6 -0.00099 0.00039 0.00142 -0.00117 -0.00039 D1 0.00173 0.00169 -0.00224 0.00073 0.00093 D2 -0.00221 -0.00138 0.00238 -0.00067 -0.00114 D3 0.00301 0.00036 0.00300 -0.00253 -0.00167 A5 A6 D1 D2 D3 A5 0.01712 A6 -0.00070 0.00116 D1 0.00104 -0.00021 0.00126 D2 -0.00138 0.00009 -0.00123 0.00138 D3 0.00187 0.00000 0.00124 -0.00125 0.00214 ITU= -1 0 0 0 0 -1 1 1 -1 1 -1 1 1 1 0 -1 Eigenvalues --- 0.00005 0.00015 0.00024 0.00041 0.00144 Eigenvalues --- 0.07372 0.15180 0.29368 0.52597 0.54563 Eigenvalues --- 0.556511000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.34D-05 Eigenvector: D1 D2 D3 A3 A4 1 0.78354 0.54145 -0.23737 -0.16010 0.10061 A5 A2 R6 R3 A1 1 -0.01739 -0.01601 0.01484 -0.00326 -0.00299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.20227270D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35390 -0.76459 -0.39818 1.17288 -0.21741 RFO-DIIS coefs: -0.14660 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00838321 RMS(Int)= 0.00006436 Iteration 2 RMS(Cart)= 0.00005312 RMS(Int)= 0.00002211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002211 Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 -0.00027 0.00000 0.00000 0.00000 10.71475 R2 1.81997 0.00000 0.00002 -0.00001 0.00001 1.81998 R3 1.82124 -0.00022 -0.00060 0.00032 -0.00030 1.82095 R4 1.82005 0.00000 0.00001 -0.00001 0.00001 1.82005 R5 1.82005 0.00000 0.00002 -0.00001 0.00001 1.82005 R6 9.04942 -0.00004 0.01086 -0.00020 0.01065 9.06007 A1 1.83214 -0.00001 -0.00009 0.00003 -0.00006 1.83208 A2 1.83628 0.00001 0.00007 0.00013 0.00015 1.83643 A3 2.18961 -0.00000 0.00025 0.00000 0.00020 2.18982 A4 2.18765 -0.00000 0.00109 -0.00014 0.00091 2.18856 A5 2.68577 -0.00003 -0.01487 -0.00015 -0.01503 2.67074 A6 3.14237 -0.00000 -0.00271 -0.00012 -0.00283 3.13954 D1 1.74249 0.00000 -0.00824 0.00005 -0.00820 1.73428 D2 -1.74434 -0.00000 -0.00090 0.00010 -0.00079 -1.74513 D3 2.76458 0.00000 0.00328 -0.00001 0.00328 2.76786 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.021871 0.001800 NO RMS Displacement 0.008376 0.001200 NO Predicted change in Energy=-6.953966D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.233242 -0.380829 -1.596251 2 8 0 0.230557 0.369262 4.004745 3 1 0 0.992039 0.142511 4.549127 4 1 0 -0.299080 0.964264 4.546113 5 1 0 -0.725076 -1.162190 -1.322176 6 1 0 0.032760 0.046721 -0.774683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.670001 0.000000 3 H 6.288153 0.963131 0.000000 4 H 6.288262 0.963131 1.530449 0.000000 5 H 0.963090 5.624470 6.254832 6.256204 0.000000 6 H 0.963603 4.794381 5.410392 5.409516 1.528244 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.5191242 1.7269683 1.7262583 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5919909359 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.001683 -0.002969 -0.001655 Rot= 1.000000 0.000244 -0.000081 0.000053 Ang= 0.03 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920117522 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0032 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 0.000031243 0.000053812 0.000327407 2 8 -0.000027223 -0.000042860 -0.000315124 3 1 -0.000006745 0.000006413 0.000003747 4 1 0.000008264 -0.000004422 0.000004225 5 1 0.000000589 -0.000000312 0.000000795 6 1 -0.000006129 -0.000012631 -0.000021051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327407 RMS 0.000108984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224597 RMS 0.000069626 Search for a local minimum. Step number 20 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -6.87D-08 DEPred=-6.95D-08 R= 9.88D-01 Trust test= 9.88D-01 RLast= 2.07D-02 DXMaxT set to 7.26D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08189 R2 -0.01429 0.55431 R3 0.15006 -0.00609 0.41271 R4 -0.00456 0.00193 -0.01450 0.53562 R5 -0.00502 -0.00030 -0.01508 -0.01160 0.53280 R6 -0.05575 0.00240 -0.15229 0.00481 0.00517 A1 0.01486 0.02517 0.03305 -0.00031 0.00071 A2 -0.01300 0.00389 -0.03309 0.01422 0.01448 A3 0.00560 -0.00166 0.01538 -0.00658 -0.00639 A4 0.00387 -0.00194 0.01061 -0.00540 -0.00527 A5 -0.03900 0.00227 -0.10692 0.00352 0.00398 A6 0.00093 -0.00022 0.00260 0.00068 0.00061 D1 -0.00374 -0.00059 -0.01072 -0.00061 -0.00122 D2 0.00436 0.00048 0.01258 0.00044 0.00098 D3 -0.00566 0.00066 -0.01606 0.00094 0.00038 R6 A1 A2 A3 A4 R6 0.05744 A1 -0.01238 0.15830 A2 0.01236 -0.00585 0.05307 A3 -0.00507 0.00182 -0.02521 0.01470 A4 -0.00300 0.00217 -0.02274 0.01223 0.01169 A5 0.04019 -0.01003 0.00860 -0.00337 -0.00199 A6 -0.00072 0.00033 0.00186 -0.00136 -0.00059 D1 0.00385 0.00113 -0.00237 0.00078 0.00112 D2 -0.00462 -0.00081 0.00265 -0.00079 -0.00139 D3 0.00542 -0.00011 0.00315 -0.00258 -0.00162 A5 A6 D1 D2 D3 A5 0.02855 A6 -0.00054 0.00111 D1 0.00252 -0.00021 0.00147 D2 -0.00308 0.00009 -0.00147 0.00166 D3 0.00359 0.00002 0.00145 -0.00149 0.00237 ITU= 0 -1 0 0 0 0 -1 1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00006 0.00009 0.00025 0.00039 0.00139 Eigenvalues --- 0.07122 0.15270 0.47076 0.53401 0.54565 Eigenvalues --- 0.556831000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.90D-05 Eigenvector: D1 D2 D3 A3 A4 1 0.81356 0.44514 -0.32539 -0.16075 0.06752 A5 R6 A2 A1 A6 1 0.04853 -0.03279 -0.01596 -0.00276 -0.00176 Eigenvalue 2 is 9.44D-05 Eigenvector: D2 D3 A4 D1 A3 1 0.71354 0.65868 0.14404 -0.11436 0.08593 A5 A6 R6 A2 R3 1 -0.07870 0.07615 0.05885 0.01767 -0.00416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.88046744D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.71633 0.80914 -1.90772 -0.16283 0.54508 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00286147 RMS(Int)= 0.00003109 Iteration 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.00003027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003027 Iteration 1 RMS(Cart)= 0.00001700 RMS(Int)= 0.00000938 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00001032 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00001092 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 -0.00022 0.00000 0.00000 -0.00000 10.71475 R2 1.81998 0.00000 0.00000 0.00000 0.00000 1.81998 R3 1.82095 -0.00011 -0.00031 0.00019 -0.00021 1.82073 R4 1.82005 -0.00000 0.00001 -0.00001 0.00000 1.82005 R5 1.82005 -0.00000 0.00001 -0.00001 0.00000 1.82006 R6 9.06007 -0.00009 0.00360 0.00016 0.00367 9.06374 A1 1.83208 -0.00000 -0.00002 -0.00000 -0.00002 1.83205 A2 1.83643 -0.00001 -0.00012 0.00007 -0.00006 1.83637 A3 2.18982 0.00001 -0.00060 0.00062 0.00002 2.18983 A4 2.18856 0.00001 0.00201 -0.00095 0.00105 2.18960 A5 2.67074 -0.00006 -0.00439 -0.00048 -0.00494 2.66580 A6 3.13954 0.00000 -0.00093 0.00152 0.00058 3.14012 D1 1.73428 -0.00000 -0.00060 0.00037 -0.00023 1.73405 D2 -1.74513 0.00000 0.00448 -0.00036 0.00413 -1.74100 D3 2.76786 -0.00000 0.00309 -0.00050 0.00259 2.77045 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007243 0.001800 NO RMS Displacement 0.002875 0.001200 NO Predicted change in Energy=-7.065702D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.233797 -0.381947 -1.596612 2 8 0 0.230813 0.369786 4.004097 3 1 0 0.991892 0.142393 4.548775 4 1 0 -0.299953 0.962945 4.546381 5 1 0 -0.725793 -1.161724 -1.318343 6 1 0 0.034798 0.048285 -0.777422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.670000 0.000000 3 H 6.288324 0.963131 0.000000 4 H 6.288837 0.963132 1.530417 0.000000 5 H 0.963092 5.620408 6.250939 6.252244 0.000000 6 H 0.963491 4.796322 5.412324 5.412166 1.528142 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.3928511 1.7270223 1.7263228 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5926495223 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.000438 -0.000906 -0.000670 Rot= 1.000000 0.000103 -0.000048 0.000015 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920117515 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0032 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 -0.000000520 0.000001615 0.000238189 2 8 -0.000025908 -0.000041130 -0.000309053 3 1 -0.000003916 0.000003337 0.000001070 4 1 0.000004314 -0.000003102 0.000001101 5 1 0.000000582 -0.000000003 -0.000003264 6 1 0.000025449 0.000039283 0.000071957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309053 RMS 0.000094883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193461 RMS 0.000062262 Search for a local minimum. Step number 21 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= 6.42D-09 DEPred=-7.07D-09 R=-9.09D-01 Trust test=-9.09D-01 RLast= 7.95D-03 DXMaxT set to 5.00D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07215 R2 -0.01401 0.55419 R3 0.12277 -0.00539 0.33592 R4 -0.00101 0.00197 -0.00495 0.53586 R5 -0.00168 -0.00018 -0.00620 -0.01134 0.53312 R6 -0.04554 0.00196 -0.12380 0.00126 0.00180 A1 0.01294 0.02506 0.02789 0.00047 0.00130 A2 -0.00017 0.00276 0.00275 0.01528 0.01517 A3 -0.00030 -0.00129 -0.00109 -0.00702 -0.00667 A4 -0.00176 -0.00144 -0.00511 -0.00617 -0.00586 A5 -0.03193 0.00198 -0.08706 0.00120 0.00181 A6 -0.00003 -0.00019 0.00007 0.00057 0.00051 D1 -0.00398 -0.00047 -0.01132 -0.00103 -0.00155 D2 0.00421 0.00036 0.01207 0.00091 0.00135 D3 -0.00458 0.00071 -0.01297 0.00062 0.00009 R6 A1 A2 A3 A4 R6 0.04672 A1 -0.01023 0.15842 A2 -0.00035 -0.00156 0.06022 A3 0.00073 -0.00005 -0.02832 0.01598 A4 0.00255 0.00023 -0.02698 0.01408 0.01411 A5 0.03281 -0.00854 0.00002 0.00055 0.00171 A6 0.00027 0.00007 0.00115 -0.00104 -0.00018 D1 0.00405 0.00080 -0.00472 0.00184 0.00229 D2 -0.00442 -0.00055 0.00523 -0.00195 -0.00265 D3 0.00434 0.00010 0.00210 -0.00204 -0.00119 A5 A6 D1 D2 D3 A5 0.02342 A6 0.00009 0.00121 D1 0.00260 -0.00006 0.00171 D2 -0.00288 -0.00009 -0.00170 0.00188 D3 0.00283 0.00009 0.00141 -0.00141 0.00223 ITU= -1 0 -1 0 0 0 0 -1 1 1 -1 1 -1 1 1 1 Eigenvalues --- 0.00006 0.00008 0.00021 0.00039 0.00161 Eigenvalues --- 0.08591 0.15296 0.38976 0.52486 0.54569 Eigenvalues --- 0.556211000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.66D-05 Eigenvector: D1 D3 A5 D2 R6 1 0.79922 -0.51968 0.18631 0.14134 -0.13238 A3 A4 A2 A6 A1 1 -0.12985 -0.04370 -0.01352 -0.00311 -0.00206 Eigenvalue 2 is 7.60D-05 Eigenvector: D2 D3 A4 D1 A5 1 0.82768 0.48035 0.19620 0.19563 -0.05997 R6 A6 A3 A2 R3 1 0.04370 0.04041 -0.01580 0.00727 -0.00142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.06064257D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27594 -0.68932 0.43054 -0.01716 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00290556 RMS(Int)= 0.00001482 Iteration 2 RMS(Cart)= 0.00000674 RMS(Int)= 0.00001291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001291 Iteration 1 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 -0.00019 -0.00000 0.00000 0.00000 10.71475 R2 1.81998 -0.00000 -0.00000 -0.00000 -0.00000 1.81998 R3 1.82073 -0.00002 0.00007 0.00008 0.00012 1.82085 R4 1.82005 -0.00000 -0.00000 -0.00000 -0.00000 1.82005 R5 1.82006 -0.00000 -0.00000 -0.00000 -0.00000 1.82005 R6 9.06374 -0.00012 -0.00352 -0.00003 -0.00359 9.06014 A1 1.83205 0.00001 0.00002 0.00000 0.00002 1.83208 A2 1.83637 -0.00001 -0.00008 0.00004 -0.00004 1.83632 A3 2.18983 0.00000 -0.00008 0.00022 0.00014 2.18997 A4 2.18960 0.00000 -0.00008 -0.00025 -0.00033 2.18927 A5 2.66580 -0.00008 0.00504 -0.00006 0.00495 2.67075 A6 3.14012 0.00000 0.00138 0.00021 0.00159 3.14171 D1 1.73405 -0.00000 0.00344 -0.00009 0.00335 1.73740 D2 -1.74100 0.00000 0.00153 -0.00004 0.00149 -1.73950 D3 2.77045 -0.00001 -0.00065 0.00008 -0.00057 2.76988 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007197 0.001800 NO RMS Displacement 0.002901 0.001200 NO Predicted change in Energy=-1.237865D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.233340 -0.380840 -1.596329 2 8 0 0.231099 0.369641 4.004562 3 1 0 0.992635 0.143929 4.549296 4 1 0 -0.300342 0.962643 4.546355 5 1 0 -0.726783 -1.161149 -1.322152 6 1 0 0.034689 0.045513 -0.774857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.670000 0.000000 3 H 6.288650 0.963130 0.000000 4 H 6.288244 0.963130 1.530389 0.000000 5 H 0.963090 5.624476 6.255680 6.255535 0.000000 6 H 0.963552 4.794421 5.410541 5.410053 1.528203 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.5738128 1.7269475 1.7262395 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5921788246 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000529 0.001044 0.000496 Rot= 1.000000 -0.000082 0.000008 -0.000031 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920117527 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0032 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 0.000017754 0.000028907 0.000286383 2 8 -0.000025375 -0.000040884 -0.000306156 3 1 -0.000000594 0.000000641 -0.000000490 4 1 0.000000457 -0.000000935 -0.000000467 5 1 0.000000245 -0.000000151 -0.000000920 6 1 0.000007513 0.000012422 0.000021650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306156 RMS 0.000099971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210386 RMS 0.000065161 Search for a local minimum. Step number 22 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.18D-08 DEPred=-1.24D-08 R= 9.50D-01 Trust test= 9.50D-01 RLast= 7.34D-03 DXMaxT set to 5.00D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07260 R2 -0.01418 0.55422 R3 0.12407 -0.00596 0.33964 R4 -0.00185 0.00220 -0.00736 0.53631 R5 -0.00267 0.00011 -0.00904 -0.01086 0.53365 R6 -0.04593 0.00203 -0.12496 0.00212 0.00278 A1 0.01323 0.02493 0.02870 0.00007 0.00082 A2 -0.00095 0.00273 0.00065 0.01663 0.01664 A3 0.00001 -0.00133 -0.00031 -0.00759 -0.00731 A4 -0.00127 -0.00146 -0.00376 -0.00680 -0.00656 A5 -0.03225 0.00201 -0.08798 0.00178 0.00245 A6 0.00030 -0.00021 0.00109 0.00040 0.00035 D1 -0.00385 -0.00041 -0.01099 -0.00108 -0.00155 D2 0.00413 0.00028 0.01185 0.00089 0.00129 D3 -0.00461 0.00076 -0.01305 0.00067 0.00015 R6 A1 A2 A3 A4 R6 0.04704 A1 -0.01040 0.15862 A2 0.00074 -0.00206 0.06238 A3 0.00025 0.00020 -0.02913 0.01624 A4 0.00191 0.00055 -0.02792 0.01442 0.01451 A5 0.03307 -0.00857 0.00098 0.00013 0.00116 A6 -0.00004 0.00023 0.00041 -0.00070 0.00014 D1 0.00389 0.00073 -0.00528 0.00210 0.00254 D2 -0.00431 -0.00048 0.00565 -0.00215 -0.00282 D3 0.00439 0.00005 0.00205 -0.00198 -0.00116 A5 A6 D1 D2 D3 A5 0.02364 A6 -0.00014 0.00124 D1 0.00247 -0.00001 0.00176 D2 -0.00278 -0.00010 -0.00176 0.00194 D3 0.00290 0.00005 0.00138 -0.00139 0.00221 ITU= 0 -1 0 -1 0 0 0 0 -1 1 1 -1 1 -1 1 1 Eigenvalues --- 0.00005 0.00009 0.00023 0.00041 0.00163 Eigenvalues --- 0.08866 0.15305 0.39271 0.52665 0.54570 Eigenvalues --- 0.556311000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.13D-05 Eigenvector: D1 D3 A5 D2 A3 1 0.79815 -0.52718 0.17908 0.13216 -0.13021 R6 A4 A6 A2 A1 1 -0.12603 -0.04867 -0.01274 -0.01151 -0.00171 Eigenvalue 2 is 9.07D-05 Eigenvector: D2 D3 A4 D1 A5 1 0.82326 0.44041 0.21308 0.21221 -0.15381 R6 A3 A6 A2 R3 1 0.10976 -0.04310 -0.01601 0.00558 -0.00217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.04826296D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96720 0.04022 -0.00741 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015340 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71475 -0.00021 -0.00000 0.00000 -0.00000 10.71475 R2 1.81998 -0.00000 0.00000 0.00000 0.00000 1.81998 R3 1.82085 -0.00007 -0.00001 0.00005 0.00004 1.82089 R4 1.82005 -0.00000 0.00000 -0.00000 -0.00000 1.82005 R5 1.82005 -0.00000 0.00000 -0.00000 -0.00000 1.82005 R6 9.06014 -0.00010 0.00015 0.00001 0.00016 9.06030 A1 1.83208 0.00000 -0.00000 -0.00000 -0.00000 1.83207 A2 1.83632 -0.00000 0.00000 -0.00001 -0.00001 1.83631 A3 2.18997 0.00000 -0.00000 -0.00004 -0.00004 2.18993 A4 2.18927 -0.00000 0.00002 -0.00008 -0.00006 2.18921 A5 2.67075 -0.00007 -0.00020 -0.00008 -0.00028 2.67047 A6 3.14171 -0.00000 -0.00005 -0.00003 -0.00008 3.14163 D1 1.73740 -0.00000 -0.00011 0.00041 0.00030 1.73770 D2 -1.73950 0.00000 -0.00002 0.00000 -0.00001 -1.73952 D3 2.76988 -0.00000 0.00004 -0.00035 -0.00031 2.76957 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-7.309718D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.67 -DE/DX = -0.0002 ! ! R2 R(1,5) 0.9631 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.7944 -DE/DX = -0.0001 ! ! A1 A(5,1,6) 104.9702 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2137 -DE/DX = 0.0 ! ! A3 A(3,2,6) 125.4763 -DE/DX = 0.0 ! ! A4 A(4,2,6) 125.436 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 153.0228 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0065 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 99.5457 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -99.6662 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 158.7022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01448340 RMS(Int)= 0.00802516 Iteration 2 RMS(Cart)= 0.00007546 RMS(Int)= 0.00802506 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00802506 Iteration 1 RMS(Cart)= 0.00433934 RMS(Int)= 0.00241567 Iteration 2 RMS(Cart)= 0.00130461 RMS(Int)= 0.00265786 Iteration 3 RMS(Cart)= 0.00039280 RMS(Int)= 0.00281342 Iteration 4 RMS(Cart)= 0.00011832 RMS(Int)= 0.00286625 Iteration 5 RMS(Cart)= 0.00003565 RMS(Int)= 0.00288266 Iteration 6 RMS(Cart)= 0.00001074 RMS(Int)= 0.00288765 Iteration 7 RMS(Cart)= 0.00000324 RMS(Int)= 0.00288916 Iteration 8 RMS(Cart)= 0.00000097 RMS(Int)= 0.00288961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.233888 -0.381851 -1.611698 2 8 0 0.233075 0.372893 4.018782 3 1 0 0.995128 0.147778 4.563040 4 1 0 -0.297981 0.966516 4.560271 5 1 0 -0.729449 -1.165352 -1.350741 6 1 0 0.031073 0.039754 -0.772779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.699999 0.000000 3 H 6.318100 0.963130 0.000000 4 H 6.317864 0.963130 1.530513 0.000000 5 H 0.963095 5.667841 6.298515 6.298500 0.000000 6 H 0.975572 4.807373 5.423287 5.422969 1.537763 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.8989836 1.7089616 1.7082475 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.4883625193 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000946 0.001416 -0.000760 Rot= 1.000000 0.000013 0.000000 0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.919966434 A.U. after 8 cycles NFock= 8 Conv=0.50D-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 0.003349887 0.005328474 0.009746089 2 8 -0.000029475 -0.000047480 -0.000323409 3 1 -0.000012227 0.000012963 0.000009579 4 1 0.000016527 -0.000006146 0.000009613 5 1 -0.000004225 -0.000006344 0.000374095 6 1 -0.003320487 -0.005281466 -0.009815967 ------------------------------------------------------------------- Cartesian Forces: Max 0.009815967 RMS 0.003873857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008670494 RMS 0.002611569 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 0.07260 R2 -0.01418 0.55422 R3 0.12407 -0.00596 0.33964 R4 -0.00185 0.00220 -0.00736 0.53631 R5 -0.00267 0.00011 -0.00904 -0.01086 0.53365 R6 -0.04593 0.00203 -0.12496 0.00212 0.00278 A1 0.01323 0.02493 0.02870 0.00007 0.00082 A2 -0.00095 0.00273 0.00065 0.01663 0.01664 A3 0.00001 -0.00133 -0.00031 -0.00759 -0.00731 A4 -0.00127 -0.00146 -0.00376 -0.00680 -0.00656 A5 -0.03225 0.00201 -0.08798 0.00178 0.00245 A6 0.00030 -0.00021 0.00109 0.00040 0.00035 D1 -0.00385 -0.00041 -0.01099 -0.00108 -0.00155 D2 0.00413 0.00028 0.01185 0.00089 0.00129 D3 -0.00461 0.00076 -0.01305 0.00067 0.00015 R6 A1 A2 A3 A4 R6 0.04704 A1 -0.01040 0.15862 A2 0.00074 -0.00206 0.06238 A3 0.00025 0.00020 -0.02913 0.01624 A4 0.00191 0.00055 -0.02792 0.01442 0.01451 A5 0.03307 -0.00857 0.00098 0.00013 0.00116 A6 -0.00004 0.00023 0.00041 -0.00070 0.00014 D1 0.00389 0.00073 -0.00528 0.00210 0.00254 D2 -0.00431 -0.00048 0.00565 -0.00215 -0.00282 D3 0.00439 0.00005 0.00205 -0.00198 -0.00116 A5 A6 D1 D2 D3 A5 0.02364 A6 -0.00014 0.00124 D1 0.00247 -0.00001 0.00176 D2 -0.00278 -0.00010 -0.00176 0.00194 D3 0.00290 0.00005 0.00138 -0.00139 0.00221 ITU= 0 Eigenvalues --- 0.00005 0.00009 0.00023 0.00041 0.00163 Eigenvalues --- 0.08866 0.15304 0.39159 0.52664 0.54570 Eigenvalues --- 0.556311000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.41561453D-04 EMin= 5.14058215D-05 Linear search not attempted -- first point. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.225 Iteration 1 RMS(Cart)= 0.02120996 RMS(Int)= 0.00040813 Iteration 2 RMS(Cart)= 0.00033653 RMS(Int)= 0.00014707 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00014707 Iteration 1 RMS(Cart)= 0.00008057 RMS(Int)= 0.00004369 Iteration 2 RMS(Cart)= 0.00002390 RMS(Int)= 0.00004803 Iteration 3 RMS(Cart)= 0.00000709 RMS(Int)= 0.00005078 Iteration 4 RMS(Cart)= 0.00000210 RMS(Int)= 0.00005169 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00005197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 -0.00347 0.00000 0.00000 0.00000 10.77144 R2 1.81999 0.00011 0.00000 0.00002 0.00002 1.82001 R3 1.84356 -0.00867 0.00000 -0.00467 -0.00426 1.83930 R4 1.82005 -0.00001 0.00000 -0.00006 -0.00006 1.81999 R5 1.82005 -0.00001 0.00000 -0.00008 -0.00008 1.81998 R6 9.08462 0.00315 0.00000 0.03095 0.03139 9.11601 A1 1.83208 -0.00065 0.00000 -0.00012 -0.00012 1.83196 A2 1.83654 0.00005 0.00000 -0.00013 -0.00012 1.83642 A3 2.18987 -0.00001 0.00000 0.00161 0.00160 2.19148 A4 2.18942 0.00008 0.00000 -0.00019 -0.00019 2.18923 A5 2.68704 0.00210 0.00000 -0.03886 -0.03855 2.64849 A6 3.14163 0.00000 0.00000 0.00228 0.00228 3.14391 D1 1.73852 0.00027 0.00000 0.00047 0.00051 1.73903 D2 -1.74034 -0.00027 0.00000 0.01308 0.01305 -1.72729 D3 2.77053 0.00031 0.00000 0.00375 0.00379 2.77432 Item Value Threshold Converged? Maximum Force 0.007276 0.000450 NO RMS Force 0.002464 0.000300 NO Maximum Displacement 0.056415 0.001800 NO RMS Displacement 0.021059 0.001200 NO Predicted change in Energy=-4.736885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.238694 -0.389445 -1.613613 2 8 0 0.233481 0.371837 4.015552 3 1 0 0.993696 0.146483 4.562216 4 1 0 -0.302204 0.960545 4.557777 5 1 0 -0.731778 -1.163237 -1.320888 6 1 0 0.043457 0.053555 -0.794169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.700000 0.000000 3 H 6.320353 0.963096 0.000000 4 H 6.317639 0.963090 1.530383 0.000000 5 H 0.963106 5.636113 6.269254 6.265276 0.000000 6 H 0.973317 4.823985 5.440814 5.439250 1.535905 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.5122492 1.7094911 1.7088540 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5003387828 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.004566 -0.007785 -0.003408 Rot= 1.000000 0.000416 -0.000334 -0.000035 Ang= 0.06 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920011263 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 0.002918838 0.004582026 0.007859004 2 8 -0.000028950 -0.000054440 -0.000351341 3 1 0.000021294 -0.000004859 0.000023021 4 1 -0.000016545 0.000020216 0.000026509 5 1 0.000004058 0.000005963 0.000304258 6 1 -0.002898696 -0.004548906 -0.007861451 ------------------------------------------------------------------- Cartesian Forces: Max 0.007861451 RMS 0.003183274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007223932 RMS 0.002160387 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.48D-05 DEPred=-4.74D-05 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 8.4090D-02 1.5537D-01 Trust test= 9.46D-01 RLast= 5.18D-02 DXMaxT set to 8.41D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.05773 R2 -0.01369 0.55421 R3 0.06800 -0.00409 0.15353 R4 -0.00038 0.00215 -0.00426 0.53640 R5 -0.00096 0.00005 -0.00546 -0.01075 0.53377 R6 -0.03066 0.00153 -0.06786 0.00066 0.00109 A1 0.00947 0.02506 0.01566 0.00033 0.00112 A2 -0.00011 0.00270 0.00288 0.01664 0.01666 A3 -0.00043 -0.00132 -0.00141 -0.00760 -0.00732 A4 -0.00084 -0.00148 -0.00226 -0.00683 -0.00660 A5 -0.01484 0.00142 -0.03379 0.00118 0.00175 A6 -0.00002 -0.00020 0.00040 0.00038 0.00033 D1 -0.00166 -0.00048 -0.00418 -0.00115 -0.00164 D2 0.00169 0.00037 0.00438 0.00096 0.00137 D3 -0.00179 0.00067 -0.00453 0.00059 0.00006 R6 A1 A2 A3 A4 R6 0.03134 A1 -0.00656 0.15771 A2 -0.00011 -0.00189 0.06237 A3 0.00070 0.00011 -0.02913 0.01624 A4 0.00146 0.00066 -0.02794 0.01443 0.01450 A5 0.01540 -0.00468 0.00043 0.00039 0.00071 A6 0.00028 0.00018 0.00041 -0.00069 0.00015 D1 0.00167 0.00122 -0.00535 0.00213 0.00248 D2 -0.00184 -0.00102 0.00573 -0.00218 -0.00276 D3 0.00154 0.00067 0.00197 -0.00195 -0.00123 A5 A6 D1 D2 D3 A5 0.00845 A6 0.00000 0.00125 D1 0.00056 0.00001 0.00152 D2 -0.00070 -0.00011 -0.00150 0.00166 D3 0.00056 0.00007 0.00109 -0.00107 0.00185 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.100 exceeds DXMaxT= 0.084 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04179211 RMS(Int)= 0.00171978 Iteration 2 RMS(Cart)= 0.00131305 RMS(Int)= 0.00084413 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00084413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084413 Iteration 1 RMS(Cart)= 0.00046977 RMS(Int)= 0.00024169 Iteration 2 RMS(Cart)= 0.00013487 RMS(Int)= 0.00026527 Iteration 3 RMS(Cart)= 0.00003873 RMS(Int)= 0.00027968 Iteration 4 RMS(Cart)= 0.00001112 RMS(Int)= 0.00028433 Iteration 5 RMS(Cart)= 0.00000319 RMS(Int)= 0.00028570 Iteration 6 RMS(Cart)= 0.00000092 RMS(Int)= 0.00028610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 -0.00281 0.00000 0.00000 -0.00000 10.77144 R2 1.82001 0.00009 0.00004 0.00000 0.00004 1.82005 R3 1.83930 -0.00722 -0.00852 0.00000 -0.00633 1.83297 R4 1.81999 0.00003 -0.00013 0.00000 -0.00013 1.81986 R5 1.81998 0.00004 -0.00015 0.00000 -0.00015 1.81983 R6 9.11601 0.00249 0.06278 0.00000 0.06522 9.18123 A1 1.83196 -0.00053 -0.00024 0.00000 -0.00024 1.83172 A2 1.83642 0.00005 -0.00024 0.00000 -0.00020 1.83622 A3 2.19148 -0.00001 0.00320 0.00000 0.00318 2.19465 A4 2.18923 0.00006 -0.00037 0.00000 -0.00032 2.18891 A5 2.64849 0.00180 -0.07709 0.00000 -0.07508 2.57341 A6 3.14391 -0.00001 0.00457 0.00000 0.00455 3.14846 D1 1.73903 0.00023 0.00102 0.00000 0.00124 1.74027 D2 -1.72729 -0.00023 0.02609 0.00000 0.02587 -1.70142 D3 2.77432 0.00028 0.00758 0.00000 0.00785 2.78217 Item Value Threshold Converged? Maximum Force 0.006137 0.000450 NO RMS Force 0.002050 0.000300 NO Maximum Displacement 0.109763 0.001800 NO RMS Displacement 0.041060 0.001200 NO Predicted change in Energy=-4.023574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.248732 -0.404684 -1.616795 2 8 0 0.234348 0.369799 4.009643 3 1 0 0.991042 0.144296 4.560991 4 1 0 -0.310577 0.948713 4.553064 5 1 0 -0.735107 -1.156844 -1.262804 6 1 0 0.066985 0.078459 -0.837224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.699999 0.000000 3 H 6.324828 0.963027 0.000000 4 H 6.316855 0.963011 1.530151 0.000000 5 H 0.963127 5.573973 6.212016 6.199831 0.000000 6 H 0.969967 4.858499 5.477128 5.473125 1.533115 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 222.0213050 1.7104818 1.7099311 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5187916537 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.009547 -0.015575 -0.006035 Rot= 0.999999 0.000837 -0.000702 -0.000096 Ang= 0.13 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920059752 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0032 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 0.002177339 0.003331221 0.005081255 2 8 -0.000028455 -0.000070357 -0.000411008 3 1 0.000085948 -0.000037338 0.000052127 4 1 -0.000080166 0.000071036 0.000061931 5 1 0.000012845 0.000018733 0.000200045 6 1 -0.002167511 -0.003313295 -0.004984349 ------------------------------------------------------------------- Cartesian Forces: Max 0.005081255 RMS 0.002139818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004986948 RMS 0.001471194 Search for a local minimum. Step number 3 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 Update second derivatives using D2CorX and points 1 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.05422 R2 -0.01358 0.55420 R3 0.06387 -0.00396 0.15251 R4 -0.00025 0.00215 -0.00373 0.53643 R5 -0.00081 0.00005 -0.00483 -0.01071 0.53382 R6 -0.02705 0.00141 -0.06347 0.00054 0.00095 A1 0.00895 0.02507 0.01516 0.00036 0.00116 A2 0.00006 0.00269 0.00326 0.01666 0.01667 A3 -0.00046 -0.00132 -0.00150 -0.00761 -0.00733 A4 -0.00086 -0.00148 -0.00240 -0.00684 -0.00661 A5 -0.01556 0.00145 -0.03720 0.00095 0.00148 A6 0.00013 -0.00021 0.00068 0.00039 0.00034 D1 -0.00180 -0.00048 -0.00471 -0.00118 -0.00168 D2 0.00181 0.00036 0.00487 0.00099 0.00141 D3 -0.00197 0.00067 -0.00516 0.00056 0.00002 R6 A1 A2 A3 A4 R6 0.02763 A1 -0.00602 0.15764 A2 -0.00028 -0.00186 0.06237 A3 0.00072 0.00011 -0.02913 0.01624 A4 0.00149 0.00065 -0.02795 0.01443 0.01450 A5 0.01607 -0.00487 0.00034 0.00042 0.00078 A6 0.00013 0.00020 0.00041 -0.00069 0.00015 D1 0.00179 0.00119 -0.00536 0.00213 0.00249 D2 -0.00196 -0.00099 0.00574 -0.00219 -0.00277 D3 0.00171 0.00063 0.00196 -0.00194 -0.00122 A5 A6 D1 D2 D3 A5 0.00999 A6 -0.00004 0.00124 D1 0.00078 0.00001 0.00155 D2 -0.00091 -0.00011 -0.00153 0.00169 D3 0.00079 0.00006 0.00112 -0.00110 0.00189 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.200 exceeds DXMaxT= 0.084 scaled by 0.842 Quartic linear search produced a step of 1.68435. Iteration 1 RMS(Cart)= 0.06795137 RMS(Int)= 0.00465542 Iteration 2 RMS(Cart)= 0.00350433 RMS(Int)= 0.00229813 Iteration 3 RMS(Cart)= 0.00001375 RMS(Int)= 0.00229811 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00229811 Iteration 1 RMS(Cart)= 0.00130264 RMS(Int)= 0.00062120 Iteration 2 RMS(Cart)= 0.00035328 RMS(Int)= 0.00067985 Iteration 3 RMS(Cart)= 0.00009585 RMS(Int)= 0.00071359 Iteration 4 RMS(Cart)= 0.00002601 RMS(Int)= 0.00072381 Iteration 5 RMS(Cart)= 0.00000706 RMS(Int)= 0.00072666 Iteration 6 RMS(Cart)= 0.00000192 RMS(Int)= 0.00072744 Iteration 7 RMS(Cart)= 0.00000052 RMS(Int)= 0.00072765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 -0.00183 -0.00000 0.00000 0.00000 10.77144 R2 1.82005 0.00005 0.00007 0.00000 0.00007 1.82012 R3 1.83297 -0.00499 -0.01066 0.00000 -0.00532 1.82765 R4 1.81986 0.00011 -0.00022 0.00000 -0.00022 1.81964 R5 1.81983 0.00012 -0.00025 0.00000 -0.00025 1.81957 R6 9.18123 0.00152 0.10986 0.00000 0.11614 9.29738 A1 1.83172 -0.00035 -0.00041 0.00000 -0.00041 1.83131 A2 1.83622 0.00006 -0.00033 0.00000 -0.00021 1.83601 A3 2.19465 -0.00002 0.00535 0.00000 0.00528 2.19993 A4 2.18891 0.00004 -0.00054 0.00000 -0.00040 2.18851 A5 2.57341 0.00129 -0.12647 0.00000 -0.12025 2.45316 A6 3.14846 -0.00002 0.00766 0.00000 0.00757 3.15603 D1 1.74027 0.00017 0.00209 0.00000 0.00278 1.74305 D2 -1.70142 -0.00017 0.04357 0.00000 0.04287 -1.65855 D3 2.78217 0.00021 0.01322 0.00000 0.01407 2.79624 Item Value Threshold Converged? Maximum Force 0.004329 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.174537 0.001800 NO RMS Displacement 0.066017 0.001200 NO Predicted change in Energy=-3.969155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.266670 -0.430196 -1.620215 2 8 0 0.235965 0.366635 4.001388 3 1 0 0.987175 0.141778 4.560245 4 1 0 -0.324418 0.929112 4.546110 5 1 0 -0.736977 -1.140267 -1.170443 6 1 0 0.102884 0.112675 -0.910211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.700000 0.000000 3 H 6.332248 0.962912 0.000000 4 H 6.314635 0.962877 1.529827 0.000000 5 H 0.963164 5.474048 6.120223 6.093563 0.000000 6 H 0.967153 4.919960 5.541543 5.533588 1.530670 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.6440352 1.7119633 1.7112995 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5361009328 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.017074 -0.025940 -0.007800 Rot= 0.999998 0.001411 -0.001268 -0.000225 Ang= 0.22 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920081065 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0032 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 0.001472753 0.002159291 0.002774434 2 8 -0.000028482 -0.000101891 -0.000521934 3 1 0.000188477 -0.000083838 0.000107021 4 1 -0.000181298 0.000151218 0.000125841 5 1 0.000016260 0.000022684 0.000111877 6 1 -0.001467710 -0.002147465 -0.002597239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002774434 RMS 0.001257487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003039899 RMS 0.000881872 Search for a local minimum. Step number 4 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 3 4 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.04540 R2 -0.01323 0.55419 R3 0.04614 -0.00323 0.11794 R4 0.00006 0.00214 -0.00264 0.53662 R5 -0.00043 0.00004 -0.00352 -0.01049 0.53407 R6 -0.01805 0.00106 -0.04531 0.00026 0.00060 A1 0.00746 0.02513 0.01223 0.00044 0.00125 A2 0.00044 0.00268 0.00417 0.01671 0.01673 A3 -0.00051 -0.00131 -0.00165 -0.00763 -0.00735 A4 -0.00072 -0.00148 -0.00215 -0.00686 -0.00663 A5 -0.01258 0.00132 -0.03195 0.00052 0.00098 A6 0.00027 -0.00021 0.00100 0.00039 0.00034 D1 -0.00149 -0.00049 -0.00422 -0.00125 -0.00176 D2 0.00146 0.00038 0.00426 0.00105 0.00147 D3 -0.00165 0.00066 -0.00463 0.00050 -0.00005 R6 A1 A2 A3 A4 R6 0.01847 A1 -0.00450 0.15739 A2 -0.00065 -0.00179 0.06238 A3 0.00077 0.00010 -0.02913 0.01625 A4 0.00133 0.00067 -0.02796 0.01444 0.01450 A5 0.01297 -0.00441 0.00011 0.00047 0.00076 A6 -0.00001 0.00023 0.00041 -0.00069 0.00014 D1 0.00147 0.00123 -0.00539 0.00214 0.00249 D2 -0.00158 -0.00105 0.00577 -0.00219 -0.00277 D3 0.00137 0.00068 0.00193 -0.00194 -0.00122 A5 A6 D1 D2 D3 A5 0.00950 A6 -0.00010 0.00124 D1 0.00076 -0.00000 0.00156 D2 -0.00086 -0.00010 -0.00152 0.00168 D3 0.00076 0.00006 0.00112 -0.00110 0.00189 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.230 exceeds DXMaxT= 0.084 scaled by 0.731 Quartic linear search produced a step of 1.00355. Iteration 1 RMS(Cart)= 0.06471848 RMS(Int)= 0.00452485 Iteration 2 RMS(Cart)= 0.00326479 RMS(Int)= 0.00249647 Iteration 3 RMS(Cart)= 0.00001354 RMS(Int)= 0.00249645 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00249645 Iteration 1 RMS(Cart)= 0.00141894 RMS(Int)= 0.00063606 Iteration 2 RMS(Cart)= 0.00036350 RMS(Int)= 0.00069404 Iteration 3 RMS(Cart)= 0.00009316 RMS(Int)= 0.00072546 Iteration 4 RMS(Cart)= 0.00002388 RMS(Int)= 0.00073440 Iteration 5 RMS(Cart)= 0.00000612 RMS(Int)= 0.00073675 Iteration 6 RMS(Cart)= 0.00000157 RMS(Int)= 0.00073736 Iteration 7 RMS(Cart)= 0.00000040 RMS(Int)= 0.00073751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 -0.00103 0.00000 0.00000 0.00000 10.77144 R2 1.82012 0.00003 0.00007 0.00000 0.00007 1.82019 R3 1.82765 -0.00304 -0.00534 0.00000 -0.00018 1.82748 R4 1.81964 0.00023 -0.00022 0.00000 -0.00022 1.81942 R5 1.81957 0.00027 -0.00025 0.00000 -0.00025 1.81932 R6 9.29738 0.00074 0.11656 0.00000 0.12304 9.42041 A1 1.83131 -0.00020 -0.00041 0.00000 -0.00041 1.83091 A2 1.83601 0.00007 -0.00021 0.00000 -0.00010 1.83590 A3 2.19993 -0.00003 0.00530 0.00000 0.00520 2.20513 A4 2.18851 0.00001 -0.00040 0.00000 -0.00023 2.18828 A5 2.45316 0.00077 -0.12068 0.00000 -0.11332 2.33984 A6 3.15603 -0.00002 0.00759 0.00000 0.00744 3.16347 D1 1.74305 0.00010 0.00279 0.00000 0.00363 1.74668 D2 -1.65855 -0.00011 0.04303 0.00000 0.04217 -1.61638 D3 2.79624 0.00015 0.01412 0.00000 0.01516 2.81140 Item Value Threshold Converged? Maximum Force 0.002716 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.161603 0.001800 NO RMS Displacement 0.062720 0.001200 NO Predicted change in Energy=-1.754552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.285666 -0.455271 -1.621312 2 8 0 0.237759 0.363846 3.995188 3 1 0 0.983977 0.140594 4.561132 4 1 0 -0.337914 0.909851 4.540489 5 1 0 -0.734664 -1.117425 -1.084926 6 1 0 0.134465 0.138143 -0.983697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.700000 0.000000 3 H 6.339532 0.962796 0.000000 4 H 6.311424 0.962743 1.529568 0.000000 5 H 0.963201 5.380272 6.034427 5.992708 0.000000 6 H 0.967059 4.985069 5.609528 5.597795 1.530387 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 216.1744824 1.7131626 1.7121828 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5398716483 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.018058 -0.025359 -0.004986 Rot= 0.999998 0.001408 -0.001352 -0.000240 Ang= 0.23 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920075557 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0032 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 0.001640422 0.002309948 0.002465750 2 8 -0.000028048 -0.000137012 -0.000644177 3 1 0.000285045 -0.000122641 0.000167869 4 1 -0.000278270 0.000225437 0.000194015 5 1 0.000018548 0.000024856 0.000106744 6 1 -0.001637697 -0.002300589 -0.002290201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002465750 RMS 0.001248639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003121724 RMS 0.000893032 Search for a local minimum. Step number 5 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.03019 R2 -0.01264 0.55418 R3 0.00591 -0.00198 0.02236 R4 -0.00152 0.00229 -0.00989 0.53734 R5 -0.00224 0.00021 -0.01188 -0.00965 0.53506 R6 -0.00284 0.00047 -0.00531 0.00190 0.00248 A1 0.00451 0.02524 0.00471 0.00004 0.00080 A2 0.00063 0.00269 0.00403 0.01690 0.01695 A3 -0.00039 -0.00133 -0.00107 -0.00769 -0.00742 A4 -0.00013 -0.00151 -0.00061 -0.00680 -0.00656 A5 -0.00213 0.00097 -0.00626 0.00215 0.00285 A6 0.00039 -0.00022 0.00159 0.00033 0.00026 D1 -0.00010 -0.00054 -0.00089 -0.00101 -0.00148 D2 0.00009 0.00042 0.00114 0.00076 0.00114 D3 -0.00025 0.00062 -0.00163 0.00084 0.00035 R6 A1 A2 A3 A4 R6 0.00326 A1 -0.00155 0.15683 A2 -0.00083 -0.00177 0.06241 A3 0.00064 0.00013 -0.02915 0.01625 A4 0.00075 0.00079 -0.02796 0.01443 0.01448 A5 0.00256 -0.00243 0.00010 0.00034 0.00036 A6 -0.00014 0.00026 0.00039 -0.00069 0.00014 D1 0.00009 0.00149 -0.00539 0.00212 0.00244 D2 -0.00023 -0.00130 0.00575 -0.00217 -0.00272 D3 -0.00001 0.00093 0.00196 -0.00196 -0.00128 A5 A6 D1 D2 D3 A5 0.00268 A6 -0.00023 0.00125 D1 -0.00013 -0.00002 0.00144 D2 -0.00001 -0.00008 -0.00142 0.00158 D3 -0.00007 0.00003 0.00102 -0.00101 0.00181 ITU= 0 0 0 1 0 Eigenvalues --- 0.00005 0.00009 0.00040 0.00047 0.00156 Eigenvalues --- 0.02459 0.08926 0.15552 0.52859 0.54569 Eigenvalues --- 0.556181000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.12D-05 Eigenvector: D1 D3 D2 A3 A5 1 0.81414 -0.54317 0.13029 -0.12686 0.05977 R6 A4 R3 A6 A2 1 -0.05664 -0.04460 -0.01612 -0.00523 -0.00433 Eigenvalue 2 is 9.16D-05 Eigenvector: D2 D3 A4 D1 R6 1 0.82717 0.47412 0.20782 0.19729 0.06210 A5 A3 A6 R3 A1 1 -0.05624 -0.04171 -0.01058 0.00351 0.00088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.34504347D-04. DidBck=T Rises=T En-DIIS coefs: 0.27072 0.72928 Iteration 1 RMS(Cart)= 0.07583597 RMS(Int)= 0.00712365 Iteration 2 RMS(Cart)= 0.00543351 RMS(Int)= 0.00227544 Iteration 3 RMS(Cart)= 0.00005793 RMS(Int)= 0.00227479 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00227479 Iteration 1 RMS(Cart)= 0.00127427 RMS(Int)= 0.00063320 Iteration 2 RMS(Cart)= 0.00035809 RMS(Int)= 0.00069424 Iteration 3 RMS(Cart)= 0.00010066 RMS(Int)= 0.00073071 Iteration 4 RMS(Cart)= 0.00002830 RMS(Int)= 0.00074219 Iteration 5 RMS(Cart)= 0.00000796 RMS(Int)= 0.00074551 Iteration 6 RMS(Cart)= 0.00000224 RMS(Int)= 0.00074645 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00074671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 -0.00092 -0.00000 0.00000 -0.00000 10.77144 R2 1.82019 0.00003 -0.00005 -0.00055 -0.00061 1.81958 R3 1.82748 -0.00312 0.00013 -0.11890 -0.11338 1.71410 R4 1.81942 0.00035 0.00016 -0.00244 -0.00228 1.81714 R5 1.81932 0.00040 0.00019 -0.00287 -0.00269 1.81664 R6 9.42041 0.00063 -0.08973 0.03928 -0.04404 9.37637 A1 1.83091 -0.00019 0.00030 0.00304 0.00337 1.83427 A2 1.83590 0.00009 0.00008 0.00694 0.00659 1.84249 A3 2.20513 -0.00004 -0.00380 -0.01419 -0.01831 2.18683 A4 2.18828 0.00001 0.00017 -0.00521 -0.00546 2.18283 A5 2.33984 0.00076 0.08264 0.04842 0.13706 2.47690 A6 3.16347 -0.00003 -0.00542 0.10008 0.09400 3.25746 D1 1.74668 0.00010 -0.00265 0.06974 0.06675 1.81343 D2 -1.61638 -0.00011 -0.03075 -0.00058 -0.03098 -1.64737 D3 2.81140 0.00016 -0.01106 -0.03926 -0.05060 2.76080 Item Value Threshold Converged? Maximum Force 0.002873 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.184039 0.001800 NO RMS Displacement 0.078082 0.001200 NO Predicted change in Energy=-2.228013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.278380 -0.396963 -1.609863 2 8 0 0.236133 0.354794 4.016871 3 1 0 1.005072 0.180050 4.567191 4 1 0 -0.341924 0.908224 4.549511 5 1 0 -0.749108 -1.119980 -1.182315 6 1 0 0.126165 0.053614 -0.934521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.700000 0.000000 3 H 6.335313 0.961590 0.000000 4 H 6.296462 0.961322 1.531322 0.000000 5 H 0.962879 5.493378 6.150126 6.093705 0.000000 6 H 0.907063 4.961762 5.572908 5.569926 1.484866 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.7238703 1.7113936 1.7097826 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.8409160742 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= 78 RedAO= T EigKep= 2.64D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.005420 0.054072 0.022575 Rot= 0.999990 -0.004356 0.000375 -0.001154 Ang= -0.52 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.916620279 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0024 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 -0.031109283 -0.035304846 -0.048804468 2 8 -0.000204762 -0.000965825 -0.002616807 3 1 0.000905127 -0.000015809 0.001114440 4 1 -0.000709920 0.000935137 0.001226651 5 1 -0.000368924 -0.000195759 -0.001499174 6 1 0.031487764 0.035547101 0.050579357 ------------------------------------------------------------------- Cartesian Forces: Max 0.050579357 RMS 0.022882103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055270306 RMS 0.016004024 Search for a local minimum. Step number 6 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 Update second derivatives using D2CorX and points 1 2 3 5 6 4 DE= 3.46D-03 DEPred=-2.23D-04 R=-1.55D+01 Trust test=-1.55D+01 RLast= 1.91D-01 DXMaxT set to 5.00D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06481 R2 -0.01331 0.55419 R3 0.12268 -0.00423 0.41650 R4 0.00140 0.00225 -0.00049 0.53746 R5 0.00128 0.00016 -0.00052 -0.00950 0.53525 R6 -0.03726 0.00112 -0.12111 -0.00100 -0.00102 A1 0.01014 0.02513 0.02375 0.00056 0.00142 A2 -0.00193 0.00271 -0.00408 0.01680 0.01681 A3 0.00028 -0.00134 0.00114 -0.00752 -0.00722 A4 -0.00100 -0.00150 -0.00344 -0.00677 -0.00653 A5 -0.03329 0.00155 -0.11109 -0.00057 -0.00042 A6 0.00383 -0.00030 0.01331 0.00061 0.00060 D1 -0.00401 -0.00046 -0.01412 -0.00132 -0.00185 D2 0.00408 0.00034 0.01459 0.00111 0.00156 D3 -0.00489 0.00072 -0.01738 0.00037 -0.00022 R6 A1 A2 A3 A4 R6 0.03742 A1 -0.00715 0.15774 A2 0.00160 -0.00220 0.06233 A3 -0.00003 0.00022 -0.02924 0.01624 A4 0.00157 0.00063 -0.02801 0.01438 0.01445 A5 0.03348 -0.00748 0.00232 -0.00024 0.00114 A6 -0.00358 0.00082 0.00009 -0.00062 0.00004 D1 0.00397 0.00086 -0.00511 0.00205 0.00254 D2 -0.00418 -0.00065 0.00547 -0.00210 -0.00282 D3 0.00462 0.00019 0.00237 -0.00202 -0.00112 A5 A6 D1 D2 D3 A5 0.03064 A6 -0.00335 0.00158 D1 0.00339 -0.00041 0.00188 D2 -0.00358 0.00032 -0.00187 0.00204 D3 0.00409 -0.00043 0.00155 -0.00153 0.00239 ITU= -1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00009 0.00034 0.00042 0.00162 Eigenvalues --- 0.08879 0.15414 0.47119 0.52841 0.54569 Eigenvalues --- 0.556261000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.72450073D-05 EMin= 5.39452154D-05 Quartic linear search produced a step of -0.93983. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.187 Iteration 1 RMS(Cart)= 0.02865967 RMS(Int)= 0.00095450 Iteration 2 RMS(Cart)= 0.00087008 RMS(Int)= 0.00056718 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00056718 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056718 Iteration 1 RMS(Cart)= 0.00031921 RMS(Int)= 0.00015475 Iteration 2 RMS(Cart)= 0.00008774 RMS(Int)= 0.00016947 Iteration 3 RMS(Cart)= 0.00002411 RMS(Int)= 0.00017806 Iteration 4 RMS(Cart)= 0.00000663 RMS(Int)= 0.00018070 Iteration 5 RMS(Cart)= 0.00000182 RMS(Int)= 0.00018144 Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.00018165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 0.01629 0.00000 0.00000 0.00000 10.77144 R2 1.81958 -0.00031 0.00051 0.00008 0.00059 1.82016 R3 1.71410 0.05527 0.10672 0.00021 0.10559 1.81969 R4 1.81714 0.00136 0.00235 0.00008 0.00243 1.81957 R5 1.81664 0.00164 0.00276 0.00012 0.00289 1.81952 R6 9.37637 -0.01646 -0.07424 -0.01865 -0.09445 9.28192 A1 1.83427 0.00268 -0.00278 -0.00025 -0.00303 1.83124 A2 1.84249 -0.00105 -0.00610 -0.00112 -0.00715 1.83534 A3 2.18683 0.00042 0.01232 0.00200 0.01444 2.20127 A4 2.18283 -0.00031 0.00534 -0.01855 -0.01314 2.16968 A5 2.47690 -0.01492 -0.02231 0.02377 -0.00004 2.47686 A6 3.25746 0.00169 -0.09533 0.03365 -0.06160 3.19587 D1 1.81343 -0.00185 -0.06615 0.08964 0.02335 1.83677 D2 -1.64737 0.00192 -0.01051 0.02476 0.01441 -1.63296 D3 2.76080 -0.00230 0.03330 -0.04374 -0.01066 2.75014 Item Value Threshold Converged? Maximum Force 0.049887 0.000450 NO RMS Force 0.015750 0.000300 NO Maximum Displacement 0.073404 0.001800 NO RMS Displacement 0.028861 0.001200 NO Predicted change in Energy=-2.409750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.270228 -0.416267 -1.617799 2 8 0 0.238735 0.349158 4.007597 3 1 0 1.003299 0.178924 4.567593 4 1 0 -0.339073 0.911024 4.534401 5 1 0 -0.759091 -1.126959 -1.189239 6 1 0 0.124316 0.083858 -0.895677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.700000 0.000000 3 H 6.343122 0.962877 0.000000 4 H 6.294125 0.962849 1.529390 0.000000 5 H 0.963189 5.493786 6.160557 6.090144 0.000000 6 H 0.962938 4.911779 5.534344 5.512230 1.527306 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 218.6402627 1.7123548 1.7108303 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5559612550 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= 78 RedAO= T EigKep= 3.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.004017 0.008160 0.005888 Rot= 0.999996 -0.002119 -0.000673 -0.001815 Ang= -0.33 deg. B after Tr= 0.009623 -0.021401 -0.011407 Rot= 0.999999 0.000978 0.000496 0.000865 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920091661 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0031 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 -0.000189189 -0.000290262 -0.000082561 2 8 -0.000018175 -0.000089307 -0.000496633 3 1 0.000255285 -0.000121359 0.000100727 4 1 -0.000255205 0.000176711 0.000106608 5 1 0.000005519 0.000022103 -0.000045069 6 1 0.000201765 0.000302113 0.000416927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496633 RMS 0.000222103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364115 RMS 0.000167121 Search for a local minimum. Step number 7 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 3 5 6 4 7 DE= -1.06D-05 DEPred=-2.41D-04 R= 4.40D-02 Trust test= 4.40D-02 RLast= 1.20D-01 DXMaxT set to 5.00D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.05669 R2 -0.01427 0.55429 R3 0.09865 -0.00765 0.34471 R4 0.00172 0.00219 0.00322 0.53636 R5 0.00124 0.00012 0.00231 -0.01078 0.53378 R6 -0.02920 0.00207 -0.09708 -0.00141 -0.00109 A1 0.01087 0.02478 0.02711 0.00069 0.00146 A2 0.00071 0.00255 0.00546 0.01656 0.01652 A3 -0.00132 -0.00126 -0.00477 -0.00734 -0.00701 A4 -0.00211 -0.00139 -0.00762 -0.00671 -0.00644 A5 -0.02709 0.00251 -0.09344 -0.00135 -0.00092 A6 0.00122 -0.00019 0.00476 0.00056 0.00055 D1 -0.00370 -0.00028 -0.01348 -0.00148 -0.00198 D2 0.00370 0.00018 0.01372 0.00128 0.00170 D3 -0.00383 0.00087 -0.01405 0.00011 -0.00045 R6 A1 A2 A3 A4 R6 0.02943 A1 -0.00786 0.15853 A2 -0.00102 -0.00152 0.06238 A3 0.00156 -0.00016 -0.02922 0.01619 A4 0.00267 0.00026 -0.02812 0.01442 0.01453 A5 0.02731 -0.00848 -0.00020 0.00132 0.00227 A6 -0.00102 0.00024 0.00004 -0.00064 0.00012 D1 0.00365 0.00054 -0.00553 0.00230 0.00274 D2 -0.00380 -0.00039 0.00586 -0.00233 -0.00301 D3 0.00355 0.00004 0.00192 -0.00174 -0.00092 A5 A6 D1 D2 D3 A5 0.02631 A6 -0.00104 0.00155 D1 0.00329 -0.00005 0.00196 D2 -0.00342 -0.00000 -0.00192 0.00208 D3 0.00329 -0.00005 0.00151 -0.00149 0.00223 ITU= -1 -1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00010 0.00049 0.00051 0.00181 Eigenvalues --- 0.08864 0.15341 0.39127 0.52605 0.54572 Eigenvalues --- 0.556401000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25861827D-05 EMin= 5.94442895D-05 Quartic linear search produced a step of -0.21378. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.04110287 RMS(Int)= 0.00259112 Iteration 2 RMS(Cart)= 0.00191821 RMS(Int)= 0.00124943 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00124943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124943 Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 -0.00007 -0.00000 0.00000 -0.00000 10.77144 R2 1.82016 -0.00004 -0.00001 -0.00026 -0.00027 1.81989 R3 1.81969 0.00036 0.00170 -0.00067 0.00108 1.82077 R4 1.81957 0.00028 0.00001 0.00032 0.00033 1.81990 R5 1.81952 0.00031 0.00001 0.00031 0.00032 1.81984 R6 9.28192 -0.00022 0.00330 -0.02387 -0.02053 9.26139 A1 1.83124 0.00006 0.00001 0.00078 0.00079 1.83204 A2 1.83534 0.00011 0.00014 0.00411 0.00153 1.83687 A3 2.20127 -0.00006 -0.00029 0.01691 0.01378 2.21505 A4 2.16968 -0.00005 0.00403 0.02548 0.02684 2.19653 A5 2.47686 -0.00016 -0.00507 0.02485 0.01979 2.49665 A6 3.19587 -0.00003 -0.00852 -0.00531 -0.01383 3.18204 D1 1.83677 -0.00005 -0.02004 -0.14076 -0.16066 1.67611 D2 -1.63296 0.00003 -0.00547 0.00149 -0.00412 -1.63708 D3 2.75014 -0.00000 0.00985 0.11518 0.12593 2.87608 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000172 0.000300 YES Maximum Displacement 0.082962 0.001800 NO RMS Displacement 0.040969 0.001200 NO Predicted change in Energy=-5.564150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.270277 -0.415727 -1.620308 2 8 0 0.250374 0.387178 3.998790 3 1 0 0.983580 0.135022 4.570012 4 1 0 -0.327361 0.924752 4.550735 5 1 0 -0.732566 -1.149312 -1.201268 6 1 0 0.094208 0.097826 -0.891085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.700000 0.000000 3 H 6.339996 0.963052 0.000000 4 H 6.315213 0.963020 1.530560 0.000000 5 H 0.963044 5.510678 6.156488 6.127925 0.000000 6 H 0.963511 4.900917 5.533168 5.520410 1.528111 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 220.9113325 1.7109514 1.7103423 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5490175943 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.004298 0.014603 -0.007692 Rot= 0.999997 0.002207 -0.000682 0.000025 Ang= 0.26 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920095351 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0032 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 0.000115001 0.000119720 0.000194027 2 8 -0.000023585 -0.000108682 -0.000442289 3 1 0.000028944 0.000011556 0.000068764 4 1 -0.000026445 0.000054637 0.000083658 5 1 -0.000034840 -0.000036736 0.000073151 6 1 -0.000059075 -0.000040494 0.000022689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442289 RMS 0.000129772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209215 RMS 0.000078659 Search for a local minimum. Step number 8 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 4 7 8 DE= -3.69D-06 DEPred=-5.56D-06 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 8.4090D-02 6.2647D-01 Trust test= 6.63D-01 RLast= 2.09D-01 DXMaxT set to 8.41D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.05715 R2 -0.01350 0.55583 R3 0.10059 -0.00450 0.34759 R4 0.00071 -0.00061 0.00361 0.53685 R5 0.00033 -0.00260 0.00375 -0.01106 0.53262 R6 -0.02972 0.00125 -0.09941 -0.00008 0.00017 A1 0.01009 0.02352 0.02390 0.00310 0.00382 A2 -0.00048 0.00042 0.00237 0.01868 0.01828 A3 -0.00065 -0.00005 -0.00228 -0.00934 -0.00891 A4 -0.00163 -0.00053 -0.00574 -0.00821 -0.00788 A5 -0.02769 0.00143 -0.09477 -0.00080 -0.00064 A6 0.00143 -0.00043 0.00475 0.00195 0.00207 D1 -0.00353 0.00000 -0.01314 -0.00166 -0.00209 D2 0.00361 -0.00001 0.01342 0.00153 0.00193 D3 -0.00413 0.00024 -0.01517 0.00114 0.00053 R6 A1 A2 A3 A4 R6 0.02998 A1 -0.00706 0.15954 A2 0.00030 0.00028 0.06478 A3 0.00086 -0.00115 -0.03085 0.01714 A4 0.00216 -0.00044 -0.02930 0.01510 0.01502 A5 0.02801 -0.00744 0.00103 0.00047 0.00164 A6 -0.00126 0.00037 0.00052 -0.00083 -0.00001 D1 0.00346 0.00031 -0.00580 0.00251 0.00290 D2 -0.00369 -0.00025 0.00607 -0.00247 -0.00311 D3 0.00388 0.00058 0.00277 -0.00224 -0.00128 A5 A6 D1 D2 D3 A5 0.02686 A6 -0.00102 0.00172 D1 0.00314 -0.00015 0.00198 D2 -0.00330 0.00007 -0.00195 0.00210 D3 0.00368 0.00003 0.00140 -0.00141 0.00248 ITU= 1 -1 -1 0 0 0 1 0 Eigenvalues --- 0.00007 0.00018 0.00034 0.00055 0.00196 Eigenvalues --- 0.09250 0.15527 0.39359 0.52591 0.54592 Eigenvalues --- 0.557551000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.93D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.71772 0.66925 -0.12327 0.11463 -0.06371 A5 R6 A6 A2 A1 1 -0.04791 0.04502 -0.01640 -0.00188 -0.00090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-4.23667003D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91271 0.08729 Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.855 Iteration 1 RMS(Cart)= 0.03499685 RMS(Int)= 0.00111167 Iteration 2 RMS(Cart)= 0.00101520 RMS(Int)= 0.00034768 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00034768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034768 Iteration 1 RMS(Cart)= 0.00019397 RMS(Int)= 0.00009858 Iteration 2 RMS(Cart)= 0.00005528 RMS(Int)= 0.00010815 Iteration 3 RMS(Cart)= 0.00001575 RMS(Int)= 0.00011396 Iteration 4 RMS(Cart)= 0.00000449 RMS(Int)= 0.00011582 Iteration 5 RMS(Cart)= 0.00000128 RMS(Int)= 0.00011636 Iteration 6 RMS(Cart)= 0.00000036 RMS(Int)= 0.00011652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 -0.00021 0.00000 0.00000 0.00000 10.77144 R2 1.81989 0.00008 0.00002 0.00009 0.00011 1.81999 R3 1.82077 -0.00010 -0.00008 0.00053 0.00133 1.82210 R4 1.81990 0.00006 -0.00002 0.00035 0.00033 1.82023 R5 1.81984 0.00009 -0.00002 0.00043 0.00041 1.82025 R6 9.26139 -0.00008 0.00153 -0.05502 -0.05249 9.20890 A1 1.83204 -0.00008 -0.00006 -0.00024 -0.00030 1.83174 A2 1.83687 -0.00005 -0.00011 0.00033 0.00031 1.83718 A3 2.21505 0.00003 -0.00103 -0.01131 -0.01226 2.20279 A4 2.19653 0.00002 -0.00200 0.00558 0.00367 2.20019 A5 2.49665 -0.00005 -0.00148 0.05638 0.05575 2.55240 A6 3.18204 -0.00004 0.00103 -0.03265 -0.03163 3.15041 D1 1.67611 0.00000 0.01199 -0.00963 0.00242 1.67853 D2 -1.63708 -0.00001 0.00031 -0.04562 -0.04538 -1.68246 D3 2.87608 -0.00001 -0.00939 -0.02219 -0.03152 2.84456 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.081339 0.001800 NO RMS Displacement 0.035448 0.001200 NO Predicted change in Energy=-1.909893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.254581 -0.407925 -1.618451 2 8 0 0.242065 0.385014 4.004234 3 1 0 0.983701 0.129402 4.563198 4 1 0 -0.312677 0.943955 4.558911 5 1 0 -0.725415 -1.160185 -1.244310 6 1 0 0.064865 0.089478 -0.856706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.700000 0.000000 3 H 6.327310 0.963225 0.000000 4 H 6.323825 0.963235 1.531049 0.000000 5 H 0.963100 5.556156 6.189609 6.186691 0.000000 6 H 0.964216 4.873138 5.497382 5.495596 1.528541 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 222.3416511 1.7103151 1.7097969 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5424081894 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.012842 0.006390 0.004909 Rot= 0.999998 -0.000546 0.001609 0.000788 Ang= -0.21 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920097628 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0032 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 0.000287694 0.000434896 0.000788297 2 8 -0.000030100 -0.000037956 -0.000268121 3 1 -0.000123460 0.000079578 -0.000009448 4 1 0.000129888 -0.000082268 -0.000016257 5 1 -0.000009778 -0.000010166 0.000032465 6 1 -0.000254244 -0.000384085 -0.000526936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788297 RMS 0.000289078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000621371 RMS 0.000199807 Search for a local minimum. Step number 9 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 4 7 8 9 DE= -2.28D-06 DEPred=-1.91D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.4142D-01 3.0133D-01 Trust test= 1.19D+00 RLast= 1.00D-01 DXMaxT set to 1.41D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06814 R2 -0.01254 0.55537 R3 0.13578 -0.00066 0.45578 R4 0.01458 0.00060 0.04828 0.55738 R5 0.01662 -0.00136 0.05653 0.01298 0.56073 R6 -0.04071 0.00025 -0.13409 -0.01371 -0.01586 A1 0.01012 0.02404 0.02312 0.00260 0.00342 A2 0.00460 0.00144 0.01739 0.02704 0.02824 A3 -0.00291 -0.00062 -0.00906 -0.01376 -0.01419 A4 -0.00425 -0.00105 -0.01360 -0.01287 -0.01342 A5 -0.03709 0.00044 -0.12338 -0.01232 -0.01426 A6 0.00045 -0.00013 0.00098 0.00136 0.00149 D1 -0.00575 -0.00028 -0.01980 -0.00440 -0.00535 D2 0.00546 0.00027 0.01885 0.00389 0.00474 D3 -0.00540 0.00019 -0.01878 0.00005 -0.00075 R6 A1 A2 A3 A4 R6 0.04092 A1 -0.00704 0.15912 A2 -0.00462 -0.00048 0.06771 A3 0.00305 -0.00066 -0.03236 0.01788 A4 0.00470 -0.00004 -0.03094 0.01591 0.01590 A5 0.03727 -0.00729 -0.00280 0.00220 0.00366 A6 -0.00032 -0.00010 -0.00033 -0.00030 0.00048 D1 0.00561 0.00041 -0.00675 0.00299 0.00343 D2 -0.00548 -0.00037 0.00683 -0.00284 -0.00353 D3 0.00511 0.00048 0.00240 -0.00206 -0.00108 A5 A6 D1 D2 D3 A5 0.03445 A6 -0.00007 0.00166 D1 0.00487 0.00009 0.00236 D2 -0.00472 -0.00016 -0.00226 0.00235 D3 0.00462 0.00010 0.00159 -0.00157 0.00259 ITU= 1 1 -1 -1 0 0 0 1 0 Eigenvalues --- 0.00007 0.00015 0.00025 0.00057 0.00193 Eigenvalues --- 0.09403 0.15599 0.45790 0.54582 0.55700 Eigenvalues --- 0.630621000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.12D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.71081 0.67410 -0.13486 0.12688 -0.06247 A6 A5 R6 A2 A1 1 -0.03270 -0.02525 0.02095 -0.00174 -0.00101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-1.62970190D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70317 -0.72565 0.02248 Iteration 1 RMS(Cart)= 0.02575306 RMS(Int)= 0.00073259 Iteration 2 RMS(Cart)= 0.00051503 RMS(Int)= 0.00045254 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00045254 Iteration 1 RMS(Cart)= 0.00024872 RMS(Int)= 0.00013036 Iteration 2 RMS(Cart)= 0.00007233 RMS(Int)= 0.00014318 Iteration 3 RMS(Cart)= 0.00002104 RMS(Int)= 0.00015111 Iteration 4 RMS(Cart)= 0.00000612 RMS(Int)= 0.00015371 Iteration 5 RMS(Cart)= 0.00000178 RMS(Int)= 0.00015448 Iteration 6 RMS(Cart)= 0.00000052 RMS(Int)= 0.00015471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 -0.00038 0.00000 0.00000 -0.00000 10.77144 R2 1.81999 0.00003 0.00008 -0.00004 0.00004 1.82004 R3 1.82210 -0.00062 0.00091 -0.00142 0.00068 1.82278 R4 1.82023 -0.00012 0.00022 -0.00023 -0.00000 1.82023 R5 1.82025 -0.00013 0.00028 -0.00027 0.00001 1.82026 R6 9.20890 0.00008 -0.03645 -0.00324 -0.03838 9.17052 A1 1.83174 -0.00004 -0.00023 0.00022 -0.00000 1.83174 A2 1.83718 -0.00010 0.00018 -0.00071 -0.00065 1.83653 A3 2.20279 0.00005 -0.00893 0.00385 -0.00523 2.19756 A4 2.20019 0.00005 0.00197 -0.00281 -0.00095 2.19924 A5 2.55240 0.00009 0.03876 0.00524 0.04504 2.59745 A6 3.15041 -0.00001 -0.02193 0.00763 -0.01429 3.13612 D1 1.67853 0.00003 0.00532 0.00308 0.00847 1.68700 D2 -1.68246 -0.00003 -0.03182 0.00319 -0.02870 -1.71116 D3 2.84456 0.00001 -0.02499 0.00189 -0.02298 2.82158 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.066320 0.001800 NO RMS Displacement 0.026099 0.001200 NO Predicted change in Energy=-6.603671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.245161 -0.399720 -1.616381 2 8 0 0.237845 0.382308 4.009020 3 1 0 0.985214 0.130165 4.561888 4 1 0 -0.304151 0.955082 4.562193 5 1 0 -0.722346 -1.165454 -1.279405 6 1 0 0.046557 0.077357 -0.830439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.700000 0.000000 3 H 6.321835 0.963223 0.000000 4 H 6.325641 0.963239 1.530670 0.000000 5 H 0.963123 5.593298 6.222145 6.228630 0.000000 6 H 0.964576 4.852829 5.473668 5.474840 1.528844 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.6501980 1.7098097 1.7091976 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5393900076 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.007883 0.006827 0.004579 Rot= 0.999999 -0.000648 0.000898 0.000336 Ang= -0.13 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920098297 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0032 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 0.000344666 0.000568881 0.001103617 2 8 -0.000023631 -0.000013236 -0.000207024 3 1 -0.000085160 0.000043416 -0.000040034 4 1 0.000083453 -0.000070221 -0.000049480 5 1 0.000005464 0.000008026 0.000019174 6 1 -0.000324791 -0.000536864 -0.000826253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103617 RMS 0.000394823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000873071 RMS 0.000268114 Search for a local minimum. Step number 10 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 4 7 8 9 10 DE= -6.69D-07 DEPred=-6.60D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.18D-02 DXMaxT set to 1.41D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07709 R2 -0.00977 0.55549 R3 0.15390 0.00823 0.48020 R4 0.00992 0.00359 0.03091 0.55379 R5 0.01225 0.00211 0.03972 0.00979 0.55814 R6 -0.04922 -0.00254 -0.15074 -0.00901 -0.01146 A1 0.00950 0.02421 0.01925 -0.00089 -0.00051 A2 -0.00531 0.00236 -0.01426 0.02034 0.02081 A3 0.00223 -0.00117 0.00753 -0.01026 -0.01033 A4 0.00019 -0.00166 0.00114 -0.00975 -0.01002 A5 -0.04127 -0.00184 -0.12761 -0.00737 -0.00937 A6 -0.00114 -0.00022 -0.00401 -0.00015 -0.00027 D1 -0.00551 -0.00076 -0.01771 -0.00307 -0.00398 D2 0.00500 0.00071 0.01606 0.00250 0.00329 D3 -0.00634 -0.00001 -0.02053 0.00037 -0.00046 R6 A1 A2 A3 A4 R6 0.04899 A1 -0.00631 0.15914 A2 0.00527 -0.00264 0.06419 A3 -0.00209 0.00052 -0.03038 0.01676 A4 0.00024 0.00110 -0.02892 0.01478 0.01476 A5 0.04105 -0.00623 0.00559 -0.00219 -0.00028 A6 0.00127 -0.00024 -0.00091 0.00005 0.00084 D1 0.00531 0.00080 -0.00510 0.00212 0.00264 D2 -0.00496 -0.00077 0.00526 -0.00201 -0.00275 D3 0.00600 0.00049 0.00324 -0.00249 -0.00147 A5 A6 D1 D2 D3 A5 0.03500 A6 0.00117 0.00183 D1 0.00422 0.00038 0.00212 D2 -0.00388 -0.00040 -0.00199 0.00206 D3 0.00499 0.00021 0.00158 -0.00153 0.00264 ITU= 0 1 1 -1 -1 0 0 0 1 0 Eigenvalues --- 0.00007 0.00014 0.00035 0.00059 0.00200 Eigenvalues --- 0.09002 0.15662 0.50067 0.54579 0.55609 Eigenvalues --- 0.608311000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.93D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.70312 0.67977 -0.13796 0.13209 -0.05877 A6 A5 R6 A2 R3 1 -0.04197 -0.03372 0.02626 -0.00244 0.00127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-1.47452419D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06097 0.20654 -0.29662 0.02910 Iteration 1 RMS(Cart)= 0.01087749 RMS(Int)= 0.00029601 Iteration 2 RMS(Cart)= 0.00008876 RMS(Int)= 0.00027730 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00027730 Iteration 1 RMS(Cart)= 0.00015062 RMS(Int)= 0.00008000 Iteration 2 RMS(Cart)= 0.00004416 RMS(Int)= 0.00008790 Iteration 3 RMS(Cart)= 0.00001295 RMS(Int)= 0.00009283 Iteration 4 RMS(Cart)= 0.00000380 RMS(Int)= 0.00009446 Iteration 5 RMS(Cart)= 0.00000111 RMS(Int)= 0.00009495 Iteration 6 RMS(Cart)= 0.00000033 RMS(Int)= 0.00009510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 -0.00048 0.00000 0.00000 0.00000 10.77144 R2 1.82004 -0.00000 0.00004 -0.00001 0.00003 1.82007 R3 1.82278 -0.00087 0.00037 -0.00152 -0.00042 1.82237 R4 1.82023 -0.00010 0.00008 -0.00012 -0.00004 1.82019 R5 1.82026 -0.00012 0.00010 -0.00014 -0.00004 1.82022 R6 9.17052 0.00018 -0.01579 0.00083 -0.01415 9.15637 A1 1.83174 -0.00004 -0.00010 0.00009 -0.00002 1.83172 A2 1.83653 -0.00002 -0.00000 -0.00045 -0.00056 1.83597 A3 2.19756 0.00001 -0.00400 0.00328 -0.00084 2.19673 A4 2.19924 0.00002 0.00014 -0.00323 -0.00319 2.19605 A5 2.59745 0.00016 0.01708 0.00063 0.01834 2.61579 A6 3.13612 0.00001 -0.00893 0.00437 -0.00456 3.13156 D1 1.68700 0.00003 0.00584 -0.00189 0.00396 1.69096 D2 -1.71116 -0.00003 -0.01377 -0.00372 -0.01750 -1.72866 D3 2.82158 0.00003 -0.01350 -0.00048 -0.01393 2.80765 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.027158 0.001800 NO RMS Displacement 0.011014 0.001200 NO Predicted change in Energy=-5.648183D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.242077 -0.395729 -1.615251 2 8 0 0.235934 0.379547 4.011511 3 1 0 0.985731 0.130827 4.562602 4 1 0 -0.300087 0.960599 4.561829 5 1 0 -0.720040 -1.167638 -1.293777 6 1 0 0.038498 0.072132 -0.820038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.700000 0.000000 3 H 6.320652 0.963202 0.000000 4 H 6.324501 0.963219 1.530311 0.000000 5 H 0.963139 5.608363 6.236412 6.244507 0.000000 6 H 0.964355 4.845343 5.465666 5.465209 1.528672 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.1494751 1.7096226 1.7089533 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5400944272 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.002330 0.002847 0.002410 Rot= 1.000000 -0.000412 0.000314 0.000041 Ang= -0.06 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920099011 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0032 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 0.000247163 0.000426010 0.000952957 2 8 -0.000017777 0.000000433 -0.000177588 3 1 -0.000037887 0.000005194 -0.000055741 4 1 0.000029603 -0.000045132 -0.000064195 5 1 0.000014032 0.000019274 -0.000000353 6 1 -0.000235135 -0.000405779 -0.000655080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952957 RMS 0.000320052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693284 RMS 0.000216010 Search for a local minimum. Step number 11 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 4 7 8 9 10 11 DE= -7.14D-07 DEPred=-5.65D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 3.29D-02 DXMaxT set to 1.41D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.05718 R2 -0.01057 0.55739 R3 0.08839 0.00588 0.26538 R4 0.00088 0.00384 0.00187 0.54914 R5 0.00158 0.00300 0.00545 0.00454 0.55243 R6 -0.02949 -0.00169 -0.08587 -0.00001 -0.00081 A1 0.00699 0.02237 0.01076 -0.00275 -0.00326 A2 -0.00664 -0.00147 -0.01847 0.01882 0.01783 A3 0.00305 0.00078 0.01010 -0.00933 -0.00864 A4 0.00173 0.00001 0.00602 -0.00869 -0.00826 A5 -0.02374 -0.00096 -0.06994 0.00032 -0.00021 A6 -0.00048 -0.00092 -0.00231 0.00015 -0.00014 D1 -0.00278 -0.00031 -0.00887 -0.00173 -0.00229 D2 0.00244 0.00016 0.00774 0.00125 0.00167 D3 -0.00396 0.00000 -0.01273 0.00119 0.00050 R6 A1 A2 A3 A4 R6 0.02942 A1 -0.00389 0.16045 A2 0.00642 0.00049 0.07234 A3 -0.00282 -0.00106 -0.03451 0.01884 A4 -0.00121 -0.00011 -0.03243 0.01654 0.01622 A5 0.02371 -0.00416 0.00614 -0.00258 -0.00133 A6 0.00060 0.00043 0.00050 -0.00064 0.00024 D1 0.00263 0.00083 -0.00570 0.00241 0.00278 D2 -0.00245 -0.00070 0.00610 -0.00242 -0.00300 D3 0.00364 0.00087 0.00343 -0.00259 -0.00165 A5 A6 D1 D2 D3 A5 0.01956 A6 0.00061 0.00218 D1 0.00190 0.00019 0.00183 D2 -0.00172 -0.00018 -0.00175 0.00186 D3 0.00287 0.00018 0.00126 -0.00122 0.00234 ITU= 0 0 1 1 -1 -1 0 0 0 1 0 Eigenvalues --- 0.00007 0.00012 0.00029 0.00061 0.00237 Eigenvalues --- 0.10055 0.15835 0.30135 0.54592 0.55394 Eigenvalues --- 0.562821000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.00D-05 Eigenvector: D1 D2 A3 A4 D3 1 0.72373 0.65436 -0.14246 0.12676 -0.09347 A6 A5 A2 R6 R3 1 -0.05347 -0.00553 -0.00405 0.00310 0.00185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-1.58667910D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.21370 -1.52983 -0.01548 0.26682 0.06480 Iteration 1 RMS(Cart)= 0.00888778 RMS(Int)= 0.00048081 Iteration 2 RMS(Cart)= 0.00005686 RMS(Int)= 0.00047651 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00047651 Iteration 1 RMS(Cart)= 0.00025952 RMS(Int)= 0.00013672 Iteration 2 RMS(Cart)= 0.00007572 RMS(Int)= 0.00015019 Iteration 3 RMS(Cart)= 0.00002209 RMS(Int)= 0.00015855 Iteration 4 RMS(Cart)= 0.00000645 RMS(Int)= 0.00016130 Iteration 5 RMS(Cart)= 0.00000188 RMS(Int)= 0.00016212 Iteration 6 RMS(Cart)= 0.00000055 RMS(Int)= 0.00016236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 -0.00042 0.00000 0.00000 0.00000 10.77144 R2 1.82007 -0.00002 0.00001 -0.00005 -0.00004 1.82003 R3 1.82237 -0.00069 -0.00123 -0.00027 -0.00276 1.81961 R4 1.82019 -0.00006 -0.00018 0.00005 -0.00013 1.82006 R5 1.82022 -0.00008 -0.00020 0.00005 -0.00016 1.82006 R6 9.15637 0.00012 0.01370 0.00013 0.01245 9.16883 A1 1.83172 -0.00001 0.00003 0.00010 0.00012 1.83185 A2 1.83597 0.00003 -0.00067 0.00094 0.00039 1.83636 A3 2.19673 -0.00002 0.00381 -0.00141 0.00258 2.19931 A4 2.19605 -0.00001 -0.00653 0.00049 -0.00593 2.19013 A5 2.61579 0.00011 -0.01175 0.00013 -0.01268 2.60312 A6 3.13156 0.00001 0.01037 0.00113 0.01150 3.14306 D1 1.69096 0.00002 0.01174 -0.00037 0.01121 1.70218 D2 -1.72866 -0.00002 0.00315 -0.00026 0.00304 -1.72563 D3 2.80765 0.00002 -0.00735 -0.00021 -0.00779 2.79986 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.018298 0.001800 NO RMS Displacement 0.009065 0.001200 NO Predicted change in Energy=-4.105542D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.246164 -0.396255 -1.615299 2 8 0 0.236523 0.375423 4.011559 3 1 0 0.987326 0.135263 4.564950 4 1 0 -0.303713 0.957044 4.556987 5 1 0 -0.722932 -1.164753 -1.284094 6 1 0 0.046919 0.073016 -0.827228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.700000 0.000000 3 H 6.324515 0.963132 0.000000 4 H 6.319165 0.963136 1.530415 0.000000 5 H 0.963117 5.597914 6.231079 6.228643 0.000000 6 H 0.962896 4.851934 5.473923 5.467561 1.527570 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.5732637 1.7098225 1.7092238 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5482511734 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.004038 -0.001876 0.000004 Rot= 1.000000 -0.000242 -0.000347 -0.000347 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920099120 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0032 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 -0.000183323 -0.000294180 -0.000206880 2 8 -0.000027705 -0.000037581 -0.000296955 3 1 -0.000004457 0.000004231 0.000000243 4 1 0.000007365 -0.000005598 0.000000084 5 1 0.000003060 0.000005628 -0.000026672 6 1 0.000205060 0.000327500 0.000530180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530180 RMS 0.000195019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417799 RMS 0.000137611 Search for a local minimum. Step number 12 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 4 7 8 9 10 11 12 DE= -1.09D-07 DEPred=-4.11D-07 R= 2.65D-01 Trust test= 2.65D-01 RLast= 2.63D-02 DXMaxT set to 1.41D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06637 R2 -0.01630 0.55931 R3 0.10922 -0.00857 0.30904 R4 -0.00180 0.00678 -0.00540 0.55817 R5 -0.00317 0.00693 -0.00709 0.01584 0.56662 R6 -0.03910 0.00416 -0.10784 0.00306 0.00442 A1 0.01334 0.01950 0.02615 -0.00673 -0.00867 A2 -0.00092 -0.00116 -0.00446 0.02162 0.02121 A3 -0.00027 0.00079 0.00183 -0.01046 -0.00998 A4 -0.00096 -0.00012 -0.00059 -0.01003 -0.00988 A5 -0.02944 0.00293 -0.08160 0.00243 0.00334 A6 0.00134 -0.00184 0.00186 -0.00121 -0.00195 D1 -0.00365 0.00006 -0.01048 -0.00189 -0.00237 D2 0.00374 -0.00037 0.01049 0.00105 0.00129 D3 -0.00430 0.00047 -0.01310 0.00157 0.00107 R6 A1 A2 A3 A4 R6 0.03945 A1 -0.01043 0.16427 A2 0.00085 0.00094 0.07228 A3 0.00042 -0.00154 -0.03449 0.01883 A4 0.00139 -0.00033 -0.03250 0.01658 0.01630 A5 0.02971 -0.00834 0.00259 -0.00046 0.00035 A6 -0.00124 0.00167 0.00024 -0.00053 0.00042 D1 0.00354 0.00045 -0.00622 0.00272 0.00304 D2 -0.00378 -0.00006 0.00652 -0.00268 -0.00321 D3 0.00405 0.00044 0.00302 -0.00233 -0.00145 A5 A6 D1 D2 D3 A5 0.02267 A6 -0.00047 0.00241 D1 0.00232 0.00004 0.00186 D2 -0.00243 -0.00000 -0.00182 0.00198 D3 0.00296 0.00004 0.00124 -0.00126 0.00230 ITU= 0 0 0 1 1 -1 -1 0 0 0 1 0 Eigenvalues --- 0.00001 0.00007 0.00022 0.00061 0.00266 Eigenvalues --- 0.10264 0.15884 0.35886 0.54597 0.55719 Eigenvalues --- 0.586011000.000001000.000001000.000001000.00000 Eigenvalue 1 is 1.34D-05 Eigenvector: A5 R6 D2 D3 A6 1 0.65469 -0.51948 -0.44204 -0.28456 -0.13563 A4 D1 A3 A2 R3 1 -0.04983 0.04855 -0.04330 -0.00388 -0.00297 Eigenvalue 2 is 7.46D-05 Eigenvector: D1 D2 D3 A3 A5 1 0.78260 0.52634 -0.22256 -0.15731 0.11095 A4 R6 A6 A2 A1 1 0.09776 -0.08806 -0.08106 -0.00504 -0.00161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-1.88273355D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.66757 1.63534 -1.30292 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01663700 RMS(Int)= 0.00025299 Iteration 2 RMS(Cart)= 0.00021291 RMS(Int)= 0.00008483 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008483 Iteration 1 RMS(Cart)= 0.00003274 RMS(Int)= 0.00001761 Iteration 2 RMS(Cart)= 0.00000967 RMS(Int)= 0.00001936 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00002046 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00002082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 -0.00004 -0.00000 0.00000 -0.00000 10.77144 R2 1.82003 -0.00002 0.00005 -0.00005 0.00001 1.82003 R3 1.81961 0.00042 0.00037 0.00085 0.00138 1.82099 R4 1.82006 -0.00000 -0.00001 0.00003 0.00002 1.82008 R5 1.82006 -0.00001 0.00000 0.00003 0.00003 1.82009 R6 9.16883 -0.00026 -0.02257 -0.00177 -0.02416 9.14466 A1 1.83185 0.00004 -0.00006 0.00010 0.00004 1.83189 A2 1.83636 -0.00001 -0.00086 0.00076 -0.00023 1.83613 A3 2.19931 0.00000 -0.00195 -0.00257 -0.00465 2.19465 A4 2.19013 -0.00000 -0.00219 0.00254 0.00022 2.19034 A5 2.60312 -0.00019 0.02812 0.00126 0.02951 2.63263 A6 3.14306 0.00000 -0.00976 0.00203 -0.00773 3.13533 D1 1.70218 -0.00002 0.00143 0.00684 0.00826 1.71043 D2 -1.72563 0.00002 -0.02381 0.00930 -0.01450 -1.74013 D3 2.79986 -0.00002 -0.01555 0.00143 -0.01410 2.78576 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.043437 0.001800 NO RMS Displacement 0.016730 0.001200 NO Predicted change in Energy=-7.637828D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.240274 -0.391034 -1.613661 2 8 0 0.233786 0.374042 4.014831 3 1 0 0.989049 0.136912 4.563461 4 1 0 -0.299142 0.962974 4.559634 5 1 0 -0.721839 -1.166730 -1.307080 6 1 0 0.036379 0.063574 -0.810310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.699999 0.000000 3 H 6.320348 0.963145 0.000000 4 H 6.320314 0.963153 1.530304 0.000000 5 H 0.963121 5.622271 6.252189 6.255608 0.000000 6 H 0.963628 4.839147 5.458056 5.455070 1.528177 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.4009920 1.7094903 1.7088303 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5438422048 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.004918 0.004462 0.003269 Rot= 1.000000 -0.000389 0.000571 0.000241 Ang= -0.08 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920099913 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0032 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 0.000032862 0.000064158 0.000369899 2 8 -0.000023424 -0.000022876 -0.000260693 3 1 -0.000002329 -0.000005310 -0.000017702 4 1 0.000000159 -0.000010808 -0.000019976 5 1 0.000008793 0.000011347 -0.000011819 6 1 -0.000016059 -0.000036511 -0.000059710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369899 RMS 0.000109904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229651 RMS 0.000073063 Search for a local minimum. Step number 13 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 4 7 8 9 10 11 12 13 DE= -7.94D-07 DEPred=-7.64D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.49D-02 DXMaxT set to 1.41D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06771 R2 -0.01625 0.55959 R3 0.11508 -0.00942 0.32972 R4 -0.00496 0.00552 -0.01027 0.53440 R5 -0.00668 0.00564 -0.01275 -0.01127 0.53576 R6 -0.04062 0.00421 -0.11426 0.00661 0.00839 A1 0.01381 0.01919 0.02820 -0.00446 -0.00624 A2 -0.00307 -0.00254 -0.00723 0.01226 0.01017 A3 0.00072 0.00151 0.00287 -0.00535 -0.00396 A4 -0.00038 0.00048 -0.00021 -0.00606 -0.00520 A5 -0.03114 0.00335 -0.08756 0.00434 0.00560 A6 0.00100 -0.00179 0.00245 -0.00381 -0.00488 D1 -0.00363 0.00032 -0.01067 -0.00107 -0.00136 D2 0.00376 -0.00064 0.01100 -0.00003 -0.00002 D3 -0.00476 0.00043 -0.01418 0.00018 -0.00051 R6 A1 A2 A3 A4 R6 0.04114 A1 -0.01106 0.16462 A2 0.00298 0.00271 0.07089 A3 -0.00057 -0.00250 -0.03363 0.01831 A4 0.00081 -0.00113 -0.03188 0.01620 0.01602 A5 0.03156 -0.00913 0.00321 -0.00067 0.00030 A6 -0.00087 0.00184 -0.00078 0.00005 0.00083 D1 0.00354 0.00015 -0.00623 0.00274 0.00306 D2 -0.00384 0.00028 0.00647 -0.00266 -0.00320 D3 0.00455 0.00053 0.00250 -0.00202 -0.00118 A5 A6 D1 D2 D3 A5 0.02442 A6 -0.00065 0.00193 D1 0.00240 0.00003 0.00188 D2 -0.00260 -0.00005 -0.00185 0.00202 D3 0.00329 -0.00020 0.00129 -0.00134 0.00224 ITU= 0 0 0 0 1 1 -1 -1 0 0 0 1 0 Eigenvalues --- 0.00004 0.00007 0.00019 0.00056 0.00206 Eigenvalues --- 0.10199 0.15947 0.37752 0.52587 0.54642 Eigenvalues --- 0.563041000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.32D-05 Eigenvector: A5 R6 D3 D1 D2 1 0.64678 -0.49321 -0.37614 0.36793 -0.22626 A3 A4 A6 R3 A1 1 -0.07642 -0.05323 -0.04088 0.00497 0.00214 Eigenvalue 2 is 7.41D-05 Eigenvector: D2 D1 A4 A3 A5 1 0.69826 0.67870 0.12503 -0.12253 -0.10713 R6 A6 D3 A2 A1 1 0.08238 -0.03868 -0.03696 -0.00398 -0.00238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-5.39973668D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: -2.00000 2.17674 2.62716 -1.80391 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02219626 RMS(Int)= 0.00045013 Iteration 2 RMS(Cart)= 0.00035633 RMS(Int)= 0.00014779 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014779 Iteration 1 RMS(Cart)= 0.00006072 RMS(Int)= 0.00003175 Iteration 2 RMS(Cart)= 0.00001763 RMS(Int)= 0.00003487 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00003680 Iteration 4 RMS(Cart)= 0.00000149 RMS(Int)= 0.00003743 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00003762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 -0.00023 0.00000 0.00000 0.00000 10.77144 R2 1.82003 -0.00002 0.00007 -0.00003 0.00004 1.82007 R3 1.82099 -0.00014 -0.00264 0.00238 0.00003 1.82102 R4 1.82008 -0.00001 -0.00004 0.00012 0.00008 1.82017 R5 1.82009 -0.00002 -0.00004 0.00014 0.00010 1.82020 R6 9.14466 -0.00007 0.03672 -0.00631 0.03074 9.17540 A1 1.83189 0.00001 -0.00025 0.00003 -0.00022 1.83166 A2 1.83613 0.00002 -0.00063 0.00090 0.00006 1.83619 A3 2.19465 -0.00001 0.01033 -0.00447 0.00564 2.20029 A4 2.19034 -0.00001 -0.00153 0.00376 0.00201 2.19236 A5 2.63263 -0.00004 -0.04501 0.00548 -0.03927 2.59336 A6 3.13533 0.00001 0.00551 -0.00062 0.00489 3.14022 D1 1.71043 -0.00000 -0.02685 0.00719 -0.01968 1.69075 D2 -1.74013 0.00000 0.00944 0.00691 0.01635 -1.72378 D3 2.78576 -0.00000 0.02359 -0.00062 0.02303 2.80879 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.057862 0.001800 NO RMS Displacement 0.022066 0.001200 NO Predicted change in Energy=-5.431328D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.247294 -0.398895 -1.616121 2 8 0 0.237152 0.377648 4.009916 3 1 0 0.985269 0.131366 4.564355 4 1 0 -0.303447 0.956801 4.557731 5 1 0 -0.720872 -1.165704 -1.276460 6 1 0 0.047150 0.078522 -0.832547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.700000 0.000000 3 H 6.324450 0.963190 0.000000 4 H 6.321195 0.963207 1.530416 0.000000 5 H 0.963142 5.589769 6.221610 6.222303 0.000000 6 H 0.963645 4.855412 5.478085 5.472604 1.528076 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 223.3525590 1.7099291 1.7093207 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5443384440 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= 78 RedAO= T EigKep= 3.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.005741 -0.006248 -0.004897 Rot= 1.000000 0.000693 -0.000670 -0.000178 Ang= 0.11 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920099295 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0032 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 0.000043666 0.000073691 0.000398106 2 8 -0.000021668 -0.000007658 -0.000211355 3 1 -0.000041002 0.000012503 -0.000038788 4 1 0.000037611 -0.000043797 -0.000046109 5 1 0.000010799 0.000017307 -0.000020099 6 1 -0.000029406 -0.000052046 -0.000081754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398106 RMS 0.000113260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234402 RMS 0.000079816 Search for a local minimum. Step number 14 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 4 7 8 9 10 11 12 13 14 DE= 6.19D-07 DEPred=-5.43D-07 R=-1.14D+00 Trust test=-1.14D+00 RLast= 6.11D-02 DXMaxT set to 7.07D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06859 R2 -0.01843 0.55427 R3 0.11513 -0.01597 0.32407 R4 -0.00356 -0.00482 -0.00994 0.52668 R5 -0.00591 -0.00785 -0.01491 -0.02333 0.51775 R6 -0.04135 0.00689 -0.11370 0.00561 0.00826 A1 0.01583 0.02437 0.03416 0.00558 0.00682 A2 0.00194 0.00180 0.00678 0.02373 0.02477 A3 -0.00167 -0.00034 -0.00363 -0.01077 -0.01079 A4 -0.00206 -0.00069 -0.00468 -0.00986 -0.00995 A5 -0.03137 0.00544 -0.08645 0.00429 0.00634 A6 0.00183 -0.00141 0.00446 -0.00140 -0.00201 D1 -0.00406 0.00015 -0.01161 -0.00244 -0.00296 D2 0.00430 -0.00041 0.01224 0.00145 0.00174 D3 -0.00437 0.00067 -0.01298 0.00071 0.00021 R6 A1 A2 A3 A4 R6 0.04170 A1 -0.01352 0.15960 A2 -0.00277 -0.00109 0.06652 A3 0.00218 -0.00090 -0.03182 0.01760 A4 0.00274 -0.00011 -0.03080 0.01578 0.01579 A5 0.03161 -0.01107 -0.00117 0.00138 0.00173 A6 -0.00180 0.00144 -0.00073 -0.00004 0.00074 D1 0.00401 0.00032 -0.00661 0.00293 0.00322 D2 -0.00443 0.00006 0.00672 -0.00281 -0.00333 D3 0.00410 0.00033 0.00194 -0.00178 -0.00102 A5 A6 D1 D2 D3 A5 0.02427 A6 -0.00128 0.00217 D1 0.00273 -0.00005 0.00196 D2 -0.00302 0.00004 -0.00194 0.00211 D3 0.00295 -0.00018 0.00127 -0.00134 0.00217 ITU= -1 0 0 0 0 1 1 -1 -1 0 0 0 1 0 Eigenvalues --- 0.00007 0.00008 0.00025 0.00058 0.00229 Eigenvalues --- 0.09347 0.15111 0.37779 0.50506 0.54592 Eigenvalues --- 0.558091000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.19D-05 Eigenvector: D1 D2 D3 A5 R6 1 0.77269 0.40283 -0.28513 0.27359 -0.21953 A3 A4 A6 R3 A2 1 -0.16240 0.08002 -0.05956 -0.00272 -0.00179 Eigenvalue 2 is 7.71D-05 Eigenvector: D2 A5 R6 D3 A4 1 0.64086 -0.52148 0.42054 0.34577 0.11200 D1 A6 A3 R3 A1 1 0.08924 0.01843 0.00857 0.00298 -0.00250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.03679883D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.57887 0.00000 0.42113 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04851268 RMS(Int)= 0.00219396 Iteration 2 RMS(Cart)= 0.00178724 RMS(Int)= 0.00079357 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00079357 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079357 Iteration 1 RMS(Cart)= 0.00042666 RMS(Int)= 0.00023825 Iteration 2 RMS(Cart)= 0.00012868 RMS(Int)= 0.00026215 Iteration 3 RMS(Cart)= 0.00003882 RMS(Int)= 0.00027753 Iteration 4 RMS(Cart)= 0.00001171 RMS(Int)= 0.00028276 Iteration 5 RMS(Cart)= 0.00000353 RMS(Int)= 0.00028439 Iteration 6 RMS(Cart)= 0.00000107 RMS(Int)= 0.00028488 Iteration 7 RMS(Cart)= 0.00000032 RMS(Int)= 0.00028503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 -0.00023 0.00000 0.00000 0.00000 10.77144 R2 1.82007 -0.00003 -0.00002 -0.00006 -0.00008 1.82000 R3 1.82102 -0.00016 -0.00060 -0.00025 0.00139 1.82241 R4 1.82017 -0.00006 -0.00005 -0.00002 -0.00007 1.82010 R5 1.82020 -0.00007 -0.00006 -0.00002 -0.00008 1.82012 R6 9.17540 -0.00007 -0.00277 -0.06833 -0.06870 9.10670 A1 1.83166 0.00002 0.00008 0.00035 0.00042 1.83209 A2 1.83619 0.00001 0.00007 0.00021 0.00014 1.83632 A3 2.20029 -0.00001 -0.00041 -0.00956 -0.01015 2.19013 A4 2.19236 -0.00000 -0.00094 -0.00033 -0.00142 2.19094 A5 2.59336 -0.00003 0.00411 0.08448 0.09022 2.68358 A6 3.14022 0.00000 0.00120 -0.00703 -0.00582 3.13440 D1 1.69075 0.00000 0.00481 0.02993 0.03479 1.72554 D2 -1.72378 0.00000 -0.00078 -0.02408 -0.02490 -1.74868 D3 2.80879 -0.00000 -0.00376 -0.03050 -0.03414 2.77465 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.132013 0.001800 NO RMS Displacement 0.049438 0.001200 NO Predicted change in Energy=-5.657015D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.232965 -0.380999 -1.610681 2 8 0 0.232575 0.373877 4.019899 3 1 0 0.993246 0.143176 4.563797 4 1 0 -0.295865 0.968052 4.563398 5 1 0 -0.723288 -1.166659 -1.346318 6 1 0 0.024256 0.042291 -0.783221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.700000 0.000000 3 H 6.316845 0.963155 0.000000 4 H 6.320059 0.963164 1.530434 0.000000 5 H 0.963102 5.664205 6.292188 6.297971 0.000000 6 H 0.964379 4.819057 5.435046 5.435609 1.528876 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 226.1132233 1.7087860 1.7080429 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5383429975 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.012497 0.015901 0.010276 Rot= 0.999998 -0.001328 0.001221 0.000291 Ang= -0.21 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920099374 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0032 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 0.000236370 0.000398396 0.000974513 2 8 -0.000027263 -0.000028920 -0.000267737 3 1 -0.000020395 0.000009443 -0.000014450 4 1 0.000021313 -0.000021481 -0.000018691 5 1 0.000006114 0.000007171 0.000014091 6 1 -0.000216139 -0.000364610 -0.000687726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974513 RMS 0.000324244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000681025 RMS 0.000214018 Search for a local minimum. Step number 15 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 4 7 8 9 10 11 12 13 14 15 DE= -7.86D-08 DEPred=-5.66D-07 R= 1.39D-01 Trust test= 1.39D-01 RLast= 1.26D-01 DXMaxT set to 7.07D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06560 R2 -0.01296 0.55316 R3 0.10675 -0.00071 0.30203 R4 0.00299 -0.00608 0.00801 0.52173 R5 0.00345 -0.00958 0.01090 -0.02931 0.51048 R6 -0.03779 0.00136 -0.10356 -0.00092 -0.00109 A1 0.00983 0.02629 0.01744 0.00787 0.01001 A2 -0.00283 0.00219 -0.00694 0.02300 0.02403 A3 0.00092 -0.00060 0.00391 -0.01041 -0.01045 A4 -0.00008 -0.00100 0.00117 -0.00959 -0.00973 A5 -0.02733 0.00121 -0.07544 -0.00070 -0.00079 A6 0.00039 -0.00092 0.00048 -0.00034 -0.00066 D1 -0.00351 -0.00038 -0.01015 -0.00280 -0.00356 D2 0.00325 0.00021 0.00936 0.00202 0.00259 D3 -0.00405 0.00005 -0.01228 -0.00028 -0.00114 R6 A1 A2 A3 A4 R6 0.03755 A1 -0.00737 0.15681 A2 0.00197 -0.00216 0.06592 A3 -0.00041 -0.00026 -0.03145 0.01736 A4 0.00074 0.00048 -0.03037 0.01551 0.01552 A5 0.02711 -0.00617 0.00250 -0.00066 0.00009 A6 -0.00033 0.00068 -0.00093 0.00010 0.00086 D1 0.00340 0.00092 -0.00607 0.00263 0.00298 D2 -0.00332 -0.00071 0.00619 -0.00251 -0.00308 D3 0.00372 0.00102 0.00238 -0.00202 -0.00119 A5 A6 D1 D2 D3 A5 0.02005 A6 -0.00024 0.00209 D1 0.00216 0.00010 0.00188 D2 -0.00207 -0.00014 -0.00181 0.00192 D3 0.00257 -0.00001 0.00124 -0.00124 0.00214 ITU= 0 -1 0 0 0 0 1 1 -1 -1 0 0 0 1 0 Eigenvalues --- 0.00007 0.00012 0.00031 0.00058 0.00227 Eigenvalues --- 0.09279 0.15268 0.33748 0.49001 0.54580 Eigenvalues --- 0.556671000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.97D-05 Eigenvector: D1 D2 D3 A3 A4 1 0.75387 0.61347 -0.14905 -0.14338 0.10542 A6 A5 R6 A2 A1 1 -0.03513 0.01110 -0.00866 -0.00387 -0.00145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.59620387D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.50992 0.49008 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02443853 RMS(Int)= 0.00054893 Iteration 2 RMS(Cart)= 0.00042719 RMS(Int)= 0.00020336 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00020336 Iteration 1 RMS(Cart)= 0.00011085 RMS(Int)= 0.00005990 Iteration 2 RMS(Cart)= 0.00003284 RMS(Int)= 0.00006584 Iteration 3 RMS(Cart)= 0.00000973 RMS(Int)= 0.00006960 Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00007085 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.00007123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 -0.00044 -0.00000 0.00000 0.00000 10.77144 R2 1.82000 -0.00001 0.00004 0.00000 0.00004 1.82004 R3 1.82241 -0.00068 -0.00068 0.00000 -0.00123 1.82118 R4 1.82010 -0.00003 0.00003 0.00000 0.00003 1.82013 R5 1.82012 -0.00004 0.00004 0.00000 0.00004 1.82016 R6 9.10670 0.00014 0.03367 0.00000 0.03307 9.13976 A1 1.83209 -0.00003 -0.00021 0.00000 -0.00021 1.83188 A2 1.83632 0.00000 -0.00007 0.00000 -0.00003 1.83629 A3 2.19013 -0.00000 0.00498 0.00000 0.00502 2.19516 A4 2.19094 0.00000 0.00070 0.00000 0.00073 2.19167 A5 2.68358 0.00008 -0.04421 0.00000 -0.04466 2.63891 A6 3.13440 0.00001 0.00285 0.00000 0.00285 3.13725 D1 1.72554 0.00002 -0.01705 0.00000 -0.01706 1.70848 D2 -1.74868 -0.00002 0.01220 0.00000 0.01222 -1.73646 D3 2.77465 0.00002 0.01673 0.00000 0.01670 2.79135 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.065357 0.001800 NO RMS Displacement 0.024465 0.001200 NO Predicted change in Energy=-9.848271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.239947 -0.389687 -1.613532 2 8 0 0.234807 0.375713 4.014859 3 1 0 0.989318 0.137330 4.564029 4 1 0 -0.299617 0.962501 4.560566 5 1 0 -0.722408 -1.166701 -1.311733 6 1 0 0.035806 0.060582 -0.807314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.700001 0.000000 3 H 6.320687 0.963172 0.000000 4 H 6.320716 0.963185 1.530448 0.000000 5 H 0.963122 5.627422 6.257402 6.260683 0.000000 6 H 0.963726 4.836554 5.455859 5.453449 1.528251 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.7184046 1.7093633 1.7086893 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5426992859 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.006101 -0.007731 -0.005225 Rot= 1.000000 0.000644 -0.000596 -0.000148 Ang= 0.10 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920099953 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0032 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 0.000060523 0.000105206 0.000450999 2 8 -0.000024756 -0.000018983 -0.000244051 3 1 -0.000032762 0.000012856 -0.000024420 4 1 0.000031887 -0.000033701 -0.000030167 5 1 0.000008921 0.000012839 -0.000011933 6 1 -0.000043813 -0.000078217 -0.000140428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450999 RMS 0.000131594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256331 RMS 0.000088450 Search for a local minimum. Step number 16 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 4 7 8 9 10 11 12 13 14 15 16 DE= -5.79D-07 DEPred=-9.85D-07 R= 5.88D-01 Trust test= 5.88D-01 RLast= 6.20D-02 DXMaxT set to 7.07D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07983 R2 -0.01591 0.55368 R3 0.14376 -0.00908 0.39872 R4 -0.00135 -0.00528 -0.00486 0.52637 R5 -0.00237 -0.00845 -0.00630 -0.02365 0.51743 R6 -0.05295 0.00440 -0.14337 0.00362 0.00499 A1 0.01522 0.02526 0.03231 0.00592 0.00742 A2 -0.00120 0.00195 -0.00247 0.02612 0.02750 A3 -0.00084 -0.00041 -0.00099 -0.01227 -0.01251 A4 -0.00238 -0.00078 -0.00520 -0.01150 -0.01186 A5 -0.03814 0.00360 -0.10404 0.00294 0.00407 A6 -0.00004 -0.00102 -0.00073 -0.00139 -0.00191 D1 -0.00471 -0.00020 -0.01331 -0.00295 -0.00367 D2 0.00480 -0.00007 0.01352 0.00193 0.00240 D3 -0.00533 0.00036 -0.01564 0.00047 -0.00018 R6 A1 A2 A3 A4 R6 0.05358 A1 -0.01301 0.15881 A2 0.00021 -0.00194 0.06861 A3 0.00140 -0.00057 -0.03298 0.01821 A4 0.00308 0.00006 -0.03178 0.01628 0.01620 A5 0.03860 -0.01043 0.00113 0.00072 0.00184 A6 0.00014 0.00077 -0.00074 -0.00007 0.00063 D1 0.00471 0.00057 -0.00657 0.00301 0.00340 D2 -0.00497 -0.00019 0.00673 -0.00291 -0.00352 D3 0.00512 0.00046 0.00236 -0.00191 -0.00102 A5 A6 D1 D2 D3 A5 0.02845 A6 0.00004 0.00177 D1 0.00311 0.00019 0.00203 D2 -0.00329 -0.00022 -0.00199 0.00214 D3 0.00360 0.00003 0.00132 -0.00137 0.00227 ITU= 0 0 -1 0 0 0 0 1 1 -1 -1 0 0 0 1 0 Eigenvalues --- 0.00007 0.00013 0.00042 0.00057 0.00194 Eigenvalues --- 0.09620 0.15270 0.45949 0.50441 0.54587 Eigenvalues --- 0.557421000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.37D-05 Eigenvector: D1 D2 A3 D3 A4 1 0.74742 0.62509 -0.13865 -0.12882 0.10867 A6 A5 R6 A2 A1 1 -0.04239 0.02763 -0.02022 -0.00353 -0.00192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.27992536D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.74741 -1.75214 -0.25601 0.75556 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02034250 RMS(Int)= 0.00065579 Iteration 2 RMS(Cart)= 0.00030509 RMS(Int)= 0.00055084 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00055084 Iteration 1 RMS(Cart)= 0.00029397 RMS(Int)= 0.00016316 Iteration 2 RMS(Cart)= 0.00008838 RMS(Int)= 0.00017949 Iteration 3 RMS(Cart)= 0.00002657 RMS(Int)= 0.00018997 Iteration 4 RMS(Cart)= 0.00000799 RMS(Int)= 0.00019352 Iteration 5 RMS(Cart)= 0.00000240 RMS(Int)= 0.00019462 Iteration 6 RMS(Cart)= 0.00000072 RMS(Int)= 0.00019496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 -0.00026 0.00000 0.00000 -0.00000 10.77144 R2 1.82004 -0.00002 -0.00005 0.00001 -0.00004 1.82000 R3 1.82118 -0.00021 -0.00179 0.00111 0.00084 1.82202 R4 1.82013 -0.00004 -0.00008 0.00003 -0.00005 1.82008 R5 1.82016 -0.00006 -0.00010 0.00003 -0.00006 1.82009 R6 9.13976 -0.00005 -0.01702 -0.01159 -0.02696 9.11280 A1 1.83188 0.00001 0.00020 0.00002 0.00022 1.83210 A2 1.83629 -0.00000 0.00026 -0.00033 -0.00023 1.83606 A3 2.19516 -0.00000 -0.00197 -0.00310 -0.00526 2.18990 A4 2.19167 0.00000 -0.00148 -0.00016 -0.00181 2.18986 A5 2.63891 -0.00003 0.02100 0.01416 0.03630 2.67522 A6 3.13725 0.00000 0.00181 0.00058 0.00239 3.13964 D1 1.70848 0.00000 0.01304 0.01248 0.02553 1.73401 D2 -1.73646 -0.00000 -0.00397 -0.00317 -0.00715 -1.74361 D3 2.79135 0.00000 -0.01022 -0.01074 -0.02088 2.77047 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.053501 0.001800 NO RMS Displacement 0.020647 0.001200 NO Predicted change in Energy=-3.510095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.234575 -0.382130 -1.611008 2 8 0 0.232403 0.372061 4.019544 3 1 0 0.994283 0.145866 4.563624 4 1 0 -0.298072 0.965328 4.562029 5 1 0 -0.725977 -1.164860 -1.340044 6 1 0 0.029897 0.043474 -0.787270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.700000 0.000000 3 H 6.317829 0.963146 0.000000 4 H 6.318708 0.963151 1.530262 0.000000 5 H 0.963100 5.657367 6.287336 6.289298 0.000000 6 H 0.964173 4.822286 5.438069 5.438049 1.528717 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.7294866 1.7089280 1.7082251 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5399032234 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.004386 0.005993 0.004790 Rot= 1.000000 -0.000689 0.000489 0.000048 Ang= -0.10 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920099733 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0032 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 0.000190938 0.000309905 0.000800771 2 8 -0.000019672 -0.000024030 -0.000256085 3 1 0.000000584 -0.000009165 -0.000020841 4 1 -0.000006321 -0.000007410 -0.000023605 5 1 0.000004572 0.000006335 0.000011750 6 1 -0.000170100 -0.000275635 -0.000511989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800771 RMS 0.000259132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533333 RMS 0.000171531 Search for a local minimum. Step number 17 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 6 4 7 8 9 10 11 12 13 14 15 16 17 DE= 2.19D-07 DEPred=-3.51D-07 R=-6.25D-01 Trust test=-6.25D-01 RLast= 5.68D-02 DXMaxT set to 5.00D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07329 R2 -0.01450 0.55230 R3 0.12584 -0.00598 0.34955 R4 0.00034 -0.00756 -0.00201 0.52260 R5 -0.00009 -0.01152 -0.00232 -0.02871 0.51063 R6 -0.04572 0.00287 -0.12337 0.00182 0.00254 A1 0.01284 0.02676 0.02658 0.00802 0.01030 A2 -0.00625 0.00175 -0.01818 0.02636 0.02757 A3 0.00223 -0.00057 0.00833 -0.01254 -0.01280 A4 0.00116 -0.00086 0.00554 -0.01164 -0.01197 A5 -0.03295 0.00243 -0.08960 0.00143 0.00205 A6 0.00127 -0.00018 0.00358 0.00032 0.00035 D1 -0.00350 -0.00017 -0.00971 -0.00287 -0.00354 D2 0.00345 0.00002 0.00955 0.00205 0.00254 D3 -0.00495 0.00020 -0.01472 0.00029 -0.00043 R6 A1 A2 A3 A4 R6 0.04563 A1 -0.01038 0.15714 A2 0.00510 -0.00288 0.07083 A3 -0.00162 0.00022 -0.03397 0.01860 A4 -0.00043 0.00088 -0.03259 0.01658 0.01638 A5 0.03283 -0.00845 0.00491 -0.00162 -0.00087 A6 -0.00111 0.00014 -0.00039 -0.00011 0.00044 D1 0.00344 0.00077 -0.00625 0.00279 0.00310 D2 -0.00356 -0.00053 0.00643 -0.00269 -0.00322 D3 0.00465 0.00064 0.00315 -0.00234 -0.00150 A5 A6 D1 D2 D3 A5 0.02417 A6 -0.00093 0.00127 D1 0.00217 -0.00008 0.00185 D2 -0.00223 -0.00003 -0.00181 0.00195 D3 0.00326 -0.00012 0.00120 -0.00123 0.00228 ITU= -1 0 0 -1 0 0 0 0 1 1 -1 -1 0 0 0 1 Eigenvalues --- 0.00007 0.00013 0.00035 0.00052 0.00147 Eigenvalues --- 0.09758 0.15126 0.39926 0.49117 0.54583 Eigenvalues --- 0.556841000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.03D-05 Eigenvector: D1 D2 D3 A3 A4 1 0.75533 0.62265 -0.13285 -0.12204 0.08747 A5 R6 A6 A2 A1 1 0.03202 -0.02227 0.00722 -0.00369 -0.00140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.19106371D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37782 0.62218 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01413948 RMS(Int)= 0.00017246 Iteration 2 RMS(Cart)= 0.00014692 RMS(Int)= 0.00002259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002259 Iteration 1 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 -0.00038 0.00000 0.00000 0.00000 10.77144 R2 1.82000 -0.00000 0.00002 -0.00004 -0.00001 1.81999 R3 1.82202 -0.00053 -0.00053 -0.00063 -0.00120 1.82082 R4 1.82008 -0.00001 0.00003 -0.00007 -0.00004 1.82004 R5 1.82009 -0.00001 0.00004 -0.00009 -0.00005 1.82004 R6 9.11280 0.00008 0.01678 0.00283 0.01956 9.13236 A1 1.83210 -0.00002 -0.00014 0.00011 -0.00002 1.83207 A2 1.83606 0.00003 0.00015 -0.00006 0.00012 1.83618 A3 2.18990 -0.00001 0.00327 -0.00085 0.00245 2.19235 A4 2.18986 -0.00001 0.00112 -0.00119 -0.00003 2.18983 A5 2.67522 0.00005 -0.02259 -0.00324 -0.02586 2.64936 A6 3.13964 0.00000 -0.00148 0.00529 0.00380 3.14344 D1 1.73401 0.00001 -0.01588 0.01011 -0.00577 1.72824 D2 -1.74361 -0.00001 0.00445 0.00387 0.00830 -1.73530 D3 2.77047 0.00001 0.01299 -0.00567 0.00733 2.77780 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.037712 0.001800 NO RMS Displacement 0.014112 0.001200 NO Predicted change in Energy=-4.162501D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.238852 -0.386870 -1.612528 2 8 0 0.233535 0.372426 4.016888 3 1 0 0.992680 0.143874 4.563762 4 1 0 -0.300907 0.961446 4.560057 5 1 0 -0.726576 -1.164145 -1.320088 6 1 0 0.038079 0.053006 -0.801217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.700000 0.000000 3 H 6.320199 0.963124 0.000000 4 H 6.318434 0.963123 1.530296 0.000000 5 H 0.963095 5.636150 6.267890 6.267012 0.000000 6 H 0.963539 4.832636 5.450001 5.448251 1.528195 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 224.8871819 1.7092696 1.7086160 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5440357690 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= -0.003854 -0.004429 -0.002767 Rot= 1.000000 0.000309 -0.000357 -0.000130 Ang= 0.06 deg. ExpMin= 8.45D-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=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.920100079 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0032 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 0.000021447 0.000031535 0.000278979 2 8 -0.000021856 -0.000038330 -0.000293506 3 1 0.000011065 -0.000008368 -0.000003257 4 1 -0.000013858 0.000006714 -0.000002414 5 1 -0.000000177 0.000000507 0.000000288 6 1 0.000003379 0.000007942 0.000019910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293506 RMS 0.000096694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205754 RMS 0.000063769 Search for a local minimum. Step number 18 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 4 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.46D-07 DEPred=-4.16D-07 R= 8.31D-01 Trust test= 8.31D-01 RLast= 3.51D-02 DXMaxT set to 5.00D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07400 R2 -0.01613 0.55239 R3 0.12551 -0.01205 0.34148 R4 -0.00040 -0.00544 -0.00524 0.52966 R5 -0.00140 -0.00901 -0.00783 -0.01983 0.52175 R6 -0.04711 0.00470 -0.12513 0.00290 0.00431 A1 0.01408 0.02609 0.03121 0.00512 0.00671 A2 -0.00092 0.00322 -0.00292 0.02889 0.03098 A3 -0.00073 -0.00122 -0.00033 -0.01344 -0.01406 A4 -0.00182 -0.00148 -0.00302 -0.01265 -0.01334 A5 -0.03358 0.00410 -0.08961 0.00271 0.00401 A6 0.00125 -0.00037 0.00365 -0.00048 -0.00064 D1 -0.00390 -0.00022 -0.01071 -0.00311 -0.00384 D2 0.00410 -0.00008 0.01123 0.00209 0.00256 D3 -0.00442 0.00065 -0.01283 0.00072 0.00020 R6 A1 A2 A3 A4 R6 0.04768 A1 -0.01193 0.15829 A2 -0.00034 -0.00356 0.07142 A3 0.00138 0.00042 -0.03414 0.01861 A4 0.00255 0.00109 -0.03306 0.01672 0.01663 A5 0.03400 -0.00985 0.00068 0.00075 0.00146 A6 -0.00121 0.00043 -0.00074 -0.00001 0.00052 D1 0.00392 0.00082 -0.00679 0.00307 0.00340 D2 -0.00430 -0.00037 0.00702 -0.00301 -0.00355 D3 0.00423 0.00033 0.00251 -0.00194 -0.00113 A5 A6 D1 D2 D3 A5 0.02479 A6 -0.00106 0.00136 D1 0.00250 -0.00004 0.00191 D2 -0.00277 -0.00001 -0.00190 0.00208 D3 0.00288 -0.00017 0.00119 -0.00125 0.00213 ITU= 0 -1 0 0 -1 0 0 0 0 1 1 -1 -1 0 0 0 Eigenvalues --- 0.00007 0.00013 0.00033 0.00055 0.00154 Eigenvalues --- 0.09850 0.15179 0.39763 0.51133 0.54580 Eigenvalues --- 0.556781000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.09D-05 Eigenvector: D1 D2 D3 A3 A4 1 0.77838 0.57413 -0.18403 -0.13094 0.07911 A5 R6 A6 A2 A1 1 0.06748 -0.04877 -0.01630 -0.00436 -0.00209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.71416218D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.72978 -0.90308 -0.53994 0.71324 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00389925 RMS(Int)= 0.00002256 Iteration 2 RMS(Cart)= 0.00001147 RMS(Int)= 0.00001815 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001815 Iteration 1 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 -0.00021 0.00000 0.00000 -0.00000 10.77144 R2 1.81999 -0.00000 -0.00003 0.00003 0.00000 1.81999 R3 1.82082 -0.00007 -0.00014 0.00018 -0.00000 1.82082 R4 1.82004 0.00001 -0.00004 0.00007 0.00002 1.82006 R5 1.82004 0.00001 -0.00006 0.00009 0.00003 1.82007 R6 9.13236 -0.00010 -0.00464 -0.00043 -0.00511 9.12725 A1 1.83207 -0.00000 0.00009 -0.00010 -0.00001 1.83207 A2 1.83618 0.00001 0.00015 -0.00005 0.00007 1.83626 A3 2.19235 -0.00001 -0.00088 -0.00006 -0.00096 2.19139 A4 2.18983 -0.00001 -0.00023 0.00048 0.00022 2.19005 A5 2.64936 -0.00006 0.00669 0.00036 0.00702 2.65638 A6 3.14344 -0.00000 0.00033 -0.00156 -0.00123 3.14221 D1 1.72824 -0.00000 0.00354 0.00138 0.00491 1.73315 D2 -1.73530 0.00001 -0.00142 0.00254 0.00114 -1.73416 D3 2.77780 -0.00000 -0.00295 0.00094 -0.00201 2.77578 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.010152 0.001800 NO RMS Displacement 0.003896 0.001200 NO Predicted change in Energy=-2.051012D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.237271 -0.385803 -1.612096 2 8 0 0.233324 0.372282 4.017633 3 1 0 0.993639 0.145358 4.563580 4 1 0 -0.300839 0.961645 4.560733 5 1 0 -0.727587 -1.163610 -1.325460 6 1 0 0.036693 0.049866 -0.797514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.700000 0.000000 3 H 6.319513 0.963136 0.000000 4 H 6.318502 0.963138 1.530361 0.000000 5 H 0.963096 5.641894 6.273500 6.272646 0.000000 6 H 0.963538 4.829934 5.446668 5.445740 1.528193 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.1078238 1.7091769 1.7085108 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5436339400 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.001522 0.000953 0.000781 Rot= 1.000000 -0.000069 0.000124 0.000074 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920100106 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0032 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 0.000016621 0.000026321 0.000281492 2 8 -0.000023259 -0.000034556 -0.000286044 3 1 -0.000002748 -0.000000916 -0.000006299 4 1 0.000001088 -0.000004646 -0.000007168 5 1 0.000001064 0.000001370 -0.000003043 6 1 0.000007233 0.000012427 0.000021063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286044 RMS 0.000095612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205207 RMS 0.000063540 Search for a local minimum. Step number 19 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 4 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.75D-08 DEPred=-2.05D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.04D-02 DXMaxT set to 5.00D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07140 R2 -0.01633 0.55175 R3 0.11751 -0.01264 0.31723 R4 -0.00258 -0.00493 -0.01074 0.53577 R5 -0.00417 -0.00857 -0.01486 -0.01219 0.53124 R6 -0.04477 0.00511 -0.11786 0.00553 0.00766 A1 0.01425 0.02636 0.03162 0.00259 0.00370 A2 -0.00081 0.00373 -0.00245 0.03198 0.03491 A3 -0.00067 -0.00153 -0.00019 -0.01507 -0.01614 A4 -0.00158 -0.00170 -0.00236 -0.01446 -0.01561 A5 -0.03167 0.00412 -0.08353 0.00453 0.00629 A6 0.00140 -0.00015 0.00367 -0.00017 -0.00021 D1 -0.00360 -0.00029 -0.00986 -0.00315 -0.00390 D2 0.00382 -0.00009 0.01040 0.00239 0.00291 D3 -0.00421 0.00074 -0.01218 0.00114 0.00076 R6 A1 A2 A3 A4 R6 0.04558 A1 -0.01241 0.15883 A2 -0.00043 -0.00491 0.07350 A3 0.00131 0.00116 -0.03528 0.01919 A4 0.00225 0.00183 -0.03436 0.01737 0.01730 A5 0.03233 -0.00999 0.00044 0.00071 0.00125 A6 -0.00142 0.00022 -0.00050 -0.00008 0.00043 D1 0.00365 0.00094 -0.00692 0.00313 0.00346 D2 -0.00404 -0.00050 0.00738 -0.00320 -0.00373 D3 0.00405 0.00016 0.00261 -0.00199 -0.00122 A5 A6 D1 D2 D3 A5 0.02327 A6 -0.00099 0.00131 D1 0.00230 -0.00004 0.00188 D2 -0.00257 0.00003 -0.00189 0.00211 D3 0.00275 -0.00016 0.00116 -0.00120 0.00212 ITU= 0 0 -1 0 0 -1 0 0 0 0 1 1 -1 -1 0 0 Eigenvalues --- 0.00007 0.00010 0.00026 0.00054 0.00146 Eigenvalues --- 0.10011 0.15199 0.37018 0.52949 0.54576 Eigenvalues --- 0.556721000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.70D-05 Eigenvector: D1 D3 D2 A5 R6 1 0.78979 -0.36828 0.31378 0.27354 -0.19731 A3 A6 A4 A2 A1 1 -0.15390 -0.05853 0.03532 -0.00570 -0.00100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.51039579D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.17657 -0.01504 -0.25154 -0.15384 0.24384 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00254366 RMS(Int)= 0.00000732 Iteration 2 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000473 Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 -0.00021 0.00000 0.00000 -0.00000 10.77144 R2 1.81999 -0.00000 -0.00001 -0.00000 -0.00001 1.81998 R3 1.82082 -0.00006 0.00003 0.00002 0.00004 1.82086 R4 1.82006 -0.00001 -0.00001 -0.00001 -0.00001 1.82005 R5 1.82007 -0.00001 -0.00001 -0.00001 -0.00002 1.82005 R6 9.12725 -0.00010 -0.00338 -0.00001 -0.00340 9.12386 A1 1.83207 0.00000 0.00003 0.00001 0.00004 1.83211 A2 1.83626 0.00000 0.00006 -0.00000 0.00005 1.83631 A3 2.19139 -0.00000 -0.00052 -0.00011 -0.00064 2.19075 A4 2.19005 -0.00000 0.00002 0.00012 0.00013 2.19018 A5 2.65638 -0.00007 0.00469 -0.00001 0.00467 2.66106 A6 3.14221 -0.00000 -0.00051 0.00003 -0.00048 3.14173 D1 1.73315 -0.00000 0.00180 -0.00001 0.00178 1.73493 D2 -1.73416 0.00000 -0.00079 0.00001 -0.00078 -1.73494 D3 2.77578 -0.00000 -0.00137 -0.00001 -0.00138 2.77440 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006812 0.001800 NO RMS Displacement 0.002544 0.001200 NO Predicted change in Energy=-8.061184D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.236448 -0.384956 -1.611795 2 8 0 0.233110 0.372222 4.018143 3 1 0 0.994063 0.145946 4.563456 4 1 0 -0.300494 0.962139 4.561174 5 1 0 -0.727746 -1.163569 -1.329065 6 1 0 0.035474 0.047956 -0.795038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.700000 0.000000 3 H 6.318999 0.963129 0.000000 4 H 6.318569 0.963129 1.530377 0.000000 5 H 0.963093 5.645753 6.277042 6.276631 0.000000 6 H 0.963560 4.828138 5.444442 5.444044 1.528228 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.2582942 1.7091155 1.7084405 Standard basis: 6-311+G(2d,p) (5D, 7F) 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5434442126 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= 78 RedAO= T EigKep= 3.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385773/Gau-414228.chk" B after Tr= 0.000744 0.000791 0.000537 Rot= 1.000000 -0.000055 0.000069 0.000028 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19242607. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -152.920100114 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0032 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 0.000023522 0.000037935 0.000295714 2 8 -0.000024844 -0.000039927 -0.000298949 3 1 0.000000364 -0.000000044 -0.000000444 4 1 -0.000000530 -0.000000287 -0.000000337 5 1 0.000000331 -0.000000032 -0.000000337 6 1 0.000001157 0.000002355 0.000004353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298949 RMS 0.000100291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211198 RMS 0.000065138 Search for a local minimum. Step number 20 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 4 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -7.81D-09 DEPred=-8.06D-09 R= 9.69D-01 Trust test= 9.69D-01 RLast= 6.30D-03 DXMaxT set to 5.00D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06919 R2 -0.01644 0.55249 R3 0.11219 -0.01327 0.30409 R4 -0.00097 -0.00431 -0.00722 0.53601 R5 -0.00240 -0.00757 -0.01112 -0.01157 0.53245 R6 -0.04252 0.00526 -0.11236 0.00381 0.00581 A1 0.01382 0.02550 0.03080 0.00189 0.00255 A2 0.00177 0.00252 0.00348 0.03164 0.03411 A3 -0.00201 -0.00104 -0.00346 -0.01450 -0.01533 A4 -0.00273 -0.00132 -0.00522 -0.01426 -0.01525 A5 -0.02984 0.00412 -0.07893 0.00296 0.00453 A6 0.00127 -0.00017 0.00349 -0.00014 -0.00019 D1 -0.00375 -0.00009 -0.01011 -0.00318 -0.00385 D2 0.00400 -0.00034 0.01075 0.00249 0.00293 D3 -0.00377 0.00080 -0.01099 0.00060 0.00017 R6 A1 A2 A3 A4 R6 0.04326 A1 -0.01202 0.15978 A2 -0.00298 -0.00360 0.07728 A3 0.00269 0.00058 -0.03704 0.01993 A4 0.00338 0.00143 -0.03610 0.01815 0.01811 A5 0.03040 -0.00955 -0.00100 0.00157 0.00191 A6 -0.00129 0.00022 -0.00057 -0.00007 0.00045 D1 0.00378 0.00076 -0.00758 0.00345 0.00376 D2 -0.00419 -0.00028 0.00812 -0.00359 -0.00408 D3 0.00356 0.00020 0.00246 -0.00182 -0.00112 A5 A6 D1 D2 D3 A5 0.02173 A6 -0.00094 0.00141 D1 0.00230 -0.00002 0.00197 D2 -0.00258 0.00002 -0.00199 0.00222 D3 0.00234 -0.00014 0.00114 -0.00116 0.00197 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 1 1 -1 -1 0 Eigenvalues --- 0.00006 0.00010 0.00026 0.00056 0.00155 Eigenvalues --- 0.10561 0.15291 0.35532 0.52921 0.54580 Eigenvalues --- 0.557021000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.84D-05 Eigenvector: D1 D3 A5 D2 R6 1 0.78004 -0.41614 0.30355 0.23420 -0.21745 A3 A6 A4 A2 A1 1 -0.14661 -0.04973 0.00930 -0.00646 -0.00082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.09115998D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44288 -0.34404 -0.09884 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00148566 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 -0.00021 -0.00000 0.00000 -0.00000 10.77144 R2 1.81998 -0.00000 -0.00000 0.00000 -0.00000 1.81998 R3 1.82086 -0.00008 0.00002 -0.00001 0.00002 1.82088 R4 1.82005 0.00000 -0.00000 0.00000 -0.00000 1.82005 R5 1.82005 -0.00000 -0.00000 0.00000 -0.00000 1.82005 R6 9.12386 -0.00009 -0.00201 0.00006 -0.00194 9.12192 A1 1.83211 0.00000 0.00002 -0.00000 0.00001 1.83212 A2 1.83631 -0.00000 0.00003 -0.00003 0.00000 1.83631 A3 2.19075 -0.00000 -0.00038 -0.00005 -0.00042 2.19033 A4 2.19018 -0.00000 0.00008 -0.00006 0.00002 2.19020 A5 2.66106 -0.00006 0.00276 -0.00008 0.00269 2.66375 A6 3.14173 -0.00000 -0.00034 0.00010 -0.00023 3.14149 D1 1.73493 -0.00000 0.00127 0.00023 0.00151 1.73643 D2 -1.73494 0.00000 -0.00023 -0.00018 -0.00041 -1.73535 D3 2.77440 -0.00000 -0.00081 -0.00035 -0.00116 2.77325 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003927 0.001800 NO RMS Displacement 0.001487 0.001200 NO Predicted change in Energy=-6.973154D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.7 -DE/DX = -0.0002 ! ! R2 R(1,5) 0.9631 -DE/DX = 0.0 ! ! R3 R(1,6) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9631 -DE/DX = 0.0 ! ! R5 R(2,4) 0.9631 -DE/DX = 0.0 ! ! R6 R(2,6) 4.8281 -DE/DX = -0.0001 ! ! A1 A(5,1,6) 104.9719 -DE/DX = 0.0 ! ! A2 A(3,2,4) 105.2127 -DE/DX = 0.0 ! ! A3 A(3,2,6) 125.5207 -DE/DX = 0.0 ! ! A4 A(4,2,6) 125.4879 -DE/DX = 0.0 ! ! A5 L(1,6,2,5,-1) 152.4672 -DE/DX = -0.0001 ! ! A6 L(1,6,2,5,-2) 180.0077 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 99.404 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -99.4049 -DE/DX = 0.0 ! ! D3 D(3,2,4,6) 158.9616 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -152.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.926629 -0.926973 -0.927243 -0.927449 -0.927598 R1 2.700000 2.729999 2.759999 2.789999 2.820000 R2 0.961653 0.961679 0.961794 0.961848 0.961934 R3 0.970950 0.971077 0.971174 0.971192 0.971204 R4 0.964251 0.964225 0.964194 0.964151 0.964095 R5 0.964251 0.964213 0.964167 0.964121 0.964077 R6 1.746290 1.772871 1.800814 1.828661 1.857077 A1 106.302250 106.135348 105.972828 105.836076 105.704933 A2 105.628653 105.620212 105.607358 105.596122 105.583273 A3 110.427243 110.489646 110.436651 110.549598 110.822194 A4 110.428606 110.872674 111.081795 111.307658 111.255493 A5 193.477910 192.085781 191.168961 190.094814 189.234065 A6 179.901873 179.457810 179.271230 179.195998 179.555894 D1 123.063275 123.086183 122.929080 122.762192 122.489637 D2 -123.298372 -122.727598 -122.613357 -122.372148 -122.340056 D3 119.402042 119.709304 119.751084 120.003184 120.295270 6 7 8 9 10 Eigenvalues -- -0.927696 -0.927749 -0.927764 -0.927745 -0.927697 R1 2.850000 2.879999 2.909999 2.940000 2.969999 R2 0.961978 0.962047 0.962094 0.962153 0.962200 R3 0.971179 0.971134 0.971068 0.970984 0.970903 R4 0.964057 0.964008 0.963971 0.963930 0.963918 R5 0.964053 0.964015 0.963982 0.963946 0.963904 R6 1.885875 1.914911 1.944114 1.973445 2.002793 A1 105.602289 105.503571 105.419820 105.342054 105.272993 A2 105.569591 105.556018 105.542633 105.529442 105.517916 A3 111.094731 111.311005 111.445352 111.587043 111.221358 A4 111.188277 111.129484 111.142356 111.150020 111.607023 A5 188.502248 187.850461 187.248655 186.683574 186.090484 A6 179.925414 180.142571 180.267296 180.335206 179.700920 D1 122.298404 122.123125 122.022230 121.884292 121.922070 D2 -122.261697 -122.211555 -122.103106 -122.037843 -121.823801 D3 120.578533 120.798624 120.959731 121.127057 120.932791 11 12 13 14 15 Eigenvalues -- -0.927623 -0.927529 -0.927416 -0.927287 -0.927147 R1 3.000000 3.030000 3.060000 3.090000 3.120000 R2 0.962253 0.962293 0.962337 0.962374 0.962411 R3 0.970784 0.970641 0.970502 0.970356 0.970198 R4 0.963891 0.963839 0.963807 0.963778 0.963749 R5 0.963869 0.963839 0.963807 0.963778 0.963749 R6 2.032348 2.062071 2.091783 2.121559 2.151415 A1 105.211512 105.161006 105.112503 105.070682 105.034619 A2 105.505703 105.492324 105.481093 105.470408 105.459906 A3 111.137093 111.570619 111.662390 111.732899 111.809278 A4 111.834778 111.551465 111.619770 111.713971 111.792010 A5 185.587812 185.195170 184.758414 184.346780 183.979697 A6 179.463648 180.015205 180.067103 180.014349 180.011647 D1 121.842460 121.677157 121.559172 121.473111 121.399515 D2 -121.717108 -121.712070 -121.644261 -121.545967 -121.450574 D3 120.950839 121.309331 121.452401 121.584957 121.715885 16 17 18 19 20 Eigenvalues -- -0.926996 -0.926838 -0.926673 -0.926504 -0.926331 R1 3.150000 3.179999 3.210000 3.240000 3.270000 R2 0.962446 0.962475 0.962509 0.962538 0.962564 R3 0.970034 0.969925 0.969695 0.969519 0.969345 R4 0.963721 0.963699 0.963669 0.963645 0.963621 R5 0.963722 0.963699 0.963669 0.963645 0.963622 R6 2.181309 2.211208 2.241199 2.271208 2.301223 A1 105.002236 104.972112 104.948416 104.927566 104.908683 A2 105.450060 105.441387 105.431620 105.422927 105.415002 A3 111.894672 111.962472 112.090243 112.189688 112.306959 A4 111.877427 111.948802 112.072511 112.173758 112.290482 A5 183.623876 183.323200 182.945213 182.651250 182.340937 A6 180.010695 180.003569 180.010625 180.008960 180.010403 D1 121.316771 121.259405 121.122573 121.024438 120.923059 D2 -121.355168 -121.264643 -121.165029 -121.075102 -120.960855 D3 121.862772 121.981156 122.202929 122.378315 122.585813 21 22 23 24 25 Eigenvalues -- -0.926156 -0.925980 -0.925804 -0.925628 -0.925453 R1 3.299999 3.330000 3.360000 3.389999 3.420000 R2 0.962586 0.962615 0.962638 0.962658 0.962678 R3 0.969253 0.969000 0.968845 0.968664 0.968498 R4 0.963603 0.963577 0.963557 0.963536 0.963517 R5 0.963603 0.963577 0.963557 0.963536 0.963517 R6 2.331194 2.361321 2.391425 2.421486 2.451600 A1 104.889461 104.877926 104.867331 104.855637 104.848272 A2 105.407377 105.399707 105.391441 105.386098 105.379687 A3 112.419548 112.543920 112.623620 112.801124 112.928411 A4 112.406205 112.531360 112.617568 112.789549 112.918756 A5 182.072853 181.752258 181.604525 181.194392 180.963585 A6 180.012610 180.008315 180.003238 180.007164 180.007356 D1 120.827499 120.706206 120.636673 120.478329 120.372828 D2 -120.851743 -120.741743 -120.673168 -120.505737 -120.386972 D3 122.787918 123.010959 123.155711 123.476305 123.709209 26 27 28 29 30 Eigenvalues -- -0.925279 -0.925108 -0.924938 -0.924772 -0.924608 R1 3.450000 3.480000 3.510000 3.539999 3.570000 R2 0.962696 0.962705 0.962732 0.962748 0.962761 R3 0.968337 0.968288 0.968027 0.967896 0.967719 R4 0.963498 0.963481 0.963464 0.963448 0.963431 R5 0.963498 0.963481 0.963464 0.963448 0.963431 R6 2.481716 2.511729 2.541975 2.572104 2.602289 A1 104.841641 104.827207 104.830393 104.828046 104.826214 A2 105.373891 105.367780 105.362360 105.355957 105.352187 A3 113.081685 113.254887 113.396514 113.507735 113.690067 A4 113.072842 113.250932 113.393801 113.512353 113.687989 A5 180.709096 180.410987 180.156480 180.017587 179.740313 A6 180.008193 180.008090 180.008002 180.002723 180.005602 D1 120.249775 120.117447 119.976385 119.878607 119.715912 D2 -120.241351 -120.061238 -119.944362 -119.848586 -119.685853 D3 123.991458 124.315058 124.579164 124.790030 125.130508 31 32 33 34 35 Eigenvalues -- -0.924447 -0.924290 -0.924137 -0.923987 -0.923841 R1 3.599999 3.630000 3.660000 3.690000 3.720000 R2 0.962775 0.962791 0.962799 0.962813 0.962823 R3 0.967570 0.967420 0.967287 0.967134 0.967009 R4 0.963418 0.963400 0.963386 0.963374 0.963360 R5 0.963418 0.963400 0.963386 0.963374 0.963360 R6 2.632456 2.662658 2.692839 2.723052 2.753257 A1 104.824986 104.821474 104.821937 104.822941 104.823011 A2 105.347121 105.342732 105.338665 105.335446 105.331583 A3 113.873252 114.005867 114.243786 114.371658 114.647333 A4 113.876909 113.995481 114.262777 114.492432 114.633956 A5 179.501688 179.151156 178.923611 178.690243 178.437958 A6 180.005323 180.004550 180.005272 179.986357 179.985464 D1 119.557171 119.420551 119.185840 118.986376 118.770960 D2 -119.513801 -119.386964 -119.176964 -119.042488 -118.866585 D3 125.482071 125.725650 126.204894 126.522022 126.972649 36 37 38 39 40 Eigenvalues -- -0.923699 -0.923561 -0.923428 -0.923298 -0.923173 R1 3.750000 3.780000 3.809999 3.840000 3.870000 R2 0.962834 0.962846 0.962851 0.962859 0.962867 R3 0.966876 0.966727 0.966617 0.966488 0.966363 R4 0.963352 0.963344 0.963324 0.963316 0.963302 R5 0.963351 0.963344 0.963324 0.963316 0.963303 R6 2.783536 2.813783 2.844067 2.874321 2.904624 A1 104.822266 104.824852 104.825401 104.828033 104.830210 A2 105.326131 105.321611 105.320355 105.316795 105.314719 A3 114.879519 115.065823 115.295787 115.513923 115.734647 A4 114.867796 115.078997 115.307863 115.507764 115.738864 A5 178.057384 177.842161 177.503626 177.288961 177.010248 A6 180.006193 180.011003 179.987472 180.006610 180.000220 D1 118.578967 118.495369 118.175482 117.961335 117.740779 D2 -118.594556 -118.299641 -118.149993 -117.953264 -117.709229 D3 127.432902 127.822095 128.287829 128.719421 129.182938 41 42 43 44 45 Eigenvalues -- -0.923051 -0.922934 -0.922821 -0.922712 -0.922606 R1 3.900000 3.930000 3.960000 3.990001 4.020001 R2 0.962875 0.962882 0.962889 0.962896 0.962902 R3 0.966244 0.966128 0.966015 0.965907 0.965801 R4 0.963295 0.963283 0.963275 0.963266 0.963256 R5 0.963295 0.963283 0.963275 0.963266 0.963257 R6 2.934962 2.965313 2.995713 3.026126 3.056599 A1 104.832206 104.834545 104.836528 104.838890 104.840910 A2 105.310993 105.308788 105.305723 105.303273 105.301117 A3 115.977873 116.215608 116.474948 116.727487 117.007105 A4 115.971475 116.215234 116.461934 116.729579 116.986036 A5 176.699738 176.395989 176.058107 175.731157 175.366475 A6 180.000752 180.006844 179.995463 180.003278 179.994967 D1 117.456032 117.222522 116.896203 116.621258 116.288318 D2 -117.494118 -117.212251 -116.982971 -116.678301 -116.394088 D3 129.681416 130.187915 130.731482 131.289827 131.884470 46 47 48 49 50 Eigenvalues -- -0.922505 -0.922407 -0.922313 -0.922222 -0.922134 R1 4.050000 4.080000 4.110000 4.140000 4.170000 R2 0.962908 0.962914 0.962920 0.962925 0.962930 R3 0.965701 0.965605 0.965511 0.965426 0.965336 R4 0.963250 0.963242 0.963235 0.963226 0.963220 R5 0.963250 0.963242 0.963235 0.963227 0.963221 R6 3.087072 3.117571 3.148132 3.178858 3.209378 A1 104.843422 104.846053 104.848469 104.849956 104.853332 A2 105.298367 105.296364 105.293722 105.292217 105.289847 A3 117.269930 117.535649 117.812024 118.122024 118.376487 A4 117.251032 117.512499 117.776574 118.078631 118.330109 A5 175.024881 174.681046 174.309831 173.835813 173.540381 A6 180.004479 180.003259 180.011625 180.012281 180.015645 D1 115.966976 115.649890 115.293209 114.905941 114.578363 D2 -116.099520 -115.786210 -115.478543 -115.078870 -114.766297 D3 132.470295 133.066251 133.687812 134.403033 135.001803 51 52 53 54 55 Eigenvalues -- -0.922050 -0.921970 -0.921892 -0.921817 -0.921745 R1 4.199999 4.229999 4.259999 4.290000 4.319999 R2 0.962936 0.962940 0.962945 0.962950 0.962954 R3 0.965262 0.965177 0.965103 0.965030 0.964965 R4 0.963213 0.963207 0.963201 0.963196 0.963191 R5 0.963213 0.963207 0.963201 0.963196 0.963191 R6 3.240216 3.270832 3.301749 3.332390 3.363410 A1 104.854664 104.857844 104.859359 104.862734 104.864242 A2 105.287835 105.286730 105.284095 105.282778 105.280288 A3 118.688339 118.949343 119.253703 119.504459 119.793702 A4 118.644971 118.905435 119.204569 119.454666 119.757968 A5 173.043317 172.721285 172.235657 171.927871 171.432490 A6 180.012648 180.007773 180.023628 180.020840 180.018565 D1 114.170279 113.822588 113.416338 113.076979 112.650382 D2 -114.326680 -113.973682 -113.521688 -113.154280 -112.690570 D3 135.755432 136.395270 137.149008 137.786142 138.549437 56 57 58 59 60 Eigenvalues -- -0.921676 -0.921609 -0.921545 -0.921483 -0.921423 R1 4.350001 4.379999 4.410000 4.440000 4.470000 R2 0.962959 0.962963 0.962968 0.962972 0.962976 R3 0.964894 0.964836 0.964770 0.964689 0.964663 R4 0.963186 0.963182 0.963179 0.963174 0.963171 R5 0.963186 0.963182 0.963180 0.963174 0.963171 R6 3.394519 3.425358 3.456351 3.487412 3.518539 A1 104.865524 104.868467 104.870412 104.872790 104.875202 A2 105.278730 105.275914 105.269243 105.272539 105.269389 A3 120.131154 120.332951 120.553841 120.851564 121.089520 A4 120.060393 120.311436 120.540924 120.829863 121.087284 A5 170.926395 170.564981 170.155455 169.739484 169.292419 A6 180.021857 180.014191 179.999351 180.009751 180.008311 D1 112.169408 111.833876 111.431717 110.987662 110.593160 D2 -112.185565 -111.811580 -111.487425 -110.962142 -110.505056 D3 139.406117 140.004237 140.614905 141.447179 142.151727 61 62 63 64 65 Eigenvalues -- -0.921366 -0.921310 -0.921257 -0.921205 -0.921156 R1 4.500000 4.530000 4.560000 4.590000 4.619999 R2 0.962979 0.962983 0.962987 0.962991 0.962995 R3 0.964605 0.964571 0.964497 0.964471 0.964439 R4 0.963167 0.963164 0.963161 0.963159 0.963156 R5 0.963167 0.963164 0.963161 0.963159 0.963156 R6 3.549364 3.580718 3.611951 3.643242 3.674440 A1 104.878733 104.880411 104.882619 104.884979 104.887460 A2 105.269001 105.265161 105.264456 105.261360 105.260615 A3 121.278347 121.529275 121.745331 121.958835 122.182419 A4 121.291578 121.530522 121.743908 121.960598 122.149055 A5 168.995381 168.496508 168.078426 167.638330 167.248708 A6 180.000824 180.008442 180.005345 180.004685 180.022648 D1 110.282052 109.819120 109.408767 108.988201 108.554716 D2 -110.138747 -109.707079 -109.315549 -108.912841 -108.543078 D3 142.724605 143.455316 144.111449 144.777593 145.440686 66 67 68 69 70 Eigenvalues -- -0.921108 -0.921062 -0.921017 -0.920974 -0.920932 R1 4.650000 4.680000 4.710000 4.740000 4.770000 R2 0.962998 0.963002 0.963005 0.963008 0.963011 R3 0.964371 0.964318 0.964292 0.964251 0.964222 R4 0.963155 0.963153 0.963151 0.963149 0.963148 R5 0.963155 0.963153 0.963151 0.963150 0.963148 R6 3.705767 3.737345 3.768754 3.799898 3.830971 A1 104.889950 104.891766 104.894223 104.897211 104.900589 A2 105.257886 105.255588 105.253796 105.251957 105.249908 A3 122.365418 122.574434 122.751310 122.901228 123.041753 A4 122.349442 122.535311 122.708690 122.847401 122.978662 A5 166.840734 166.361832 165.944113 165.622357 165.325623 A6 180.006792 180.010874 180.011000 180.015106 180.017609 D1 108.161550 107.707574 107.322836 107.003932 106.678592 D2 -108.165746 -107.790944 -107.427669 -107.128584 -106.865198 D3 146.056276 146.713218 147.304686 147.802157 148.277527 71 72 73 74 75 Eigenvalues -- -0.920891 -0.920852 -0.920814 -0.920777 -0.920742 R1 4.800000 4.830000 4.860000 4.890000 4.920000 R2 0.963015 0.963018 0.963021 0.963024 0.963027 R3 0.964127 0.964158 0.964120 0.964090 0.963988 R4 0.963147 0.963144 0.963144 0.963143 0.963141 R5 0.963147 0.963144 0.963145 0.963143 0.963141 R6 3.862908 3.893999 3.925760 3.957340 3.988995 A1 104.902239 104.905006 104.907614 104.910050 104.912576 A2 105.247454 105.249712 105.243269 105.242392 105.246455 A3 123.199841 123.335481 123.485732 123.623161 123.726688 A4 123.180743 123.241562 123.401451 123.534039 123.673633 A5 164.809297 164.508720 164.052930 163.655420 163.267236 A6 180.004554 180.011109 180.015599 180.021839 180.023820 D1 106.352604 105.965547 105.599400 105.280392 105.013202 D2 -106.355414 -106.275963 -105.907776 -105.566404 -105.211502 D3 148.908961 149.285235 149.845953 150.354746 150.822549 76 77 78 79 80 Eigenvalues -- -0.920707 -0.920674 -0.920642 -0.920610 -0.920580 R1 4.950001 4.980000 5.010000 5.040001 5.070001 R2 0.963030 0.963032 0.963035 0.963038 0.963040 R3 0.963958 0.963832 0.963981 0.963952 0.963926 R4 0.963141 0.963141 0.963140 0.963139 0.963138 R5 0.963142 0.963142 0.963140 0.963139 0.963139 R6 4.020882 4.051852 4.083577 4.114934 4.146419 A1 104.914572 104.919209 104.920482 104.923648 104.926448 A2 105.242845 105.237801 105.236613 105.234719 105.233175 A3 123.858151 123.964412 124.035085 124.117451 124.198890 A4 123.786785 123.891840 123.975761 124.055415 124.144058 A5 162.813893 162.618059 162.179483 161.878769 161.553513 A6 180.013068 179.987057 180.009234 180.005868 180.002814 D1 104.697324 104.400022 104.229897 104.009723 103.792993 D2 -104.893659 -104.692589 -104.419019 -104.210110 -103.965850 D3 151.297532 151.708278 152.015227 152.342647 152.690018 81 82 83 84 85 Eigenvalues -- -0.920550 -0.920521 -0.920493 -0.920466 -0.920439 R1 5.100000 5.130000 5.160000 5.190000 5.220000 R2 0.963043 0.963046 0.963050 0.963051 0.963055 R3 0.963881 0.963875 0.963867 0.963819 0.963779 R4 0.963140 0.963139 0.963136 0.963137 0.963135 R5 0.963140 0.963139 0.963135 0.963137 0.963135 R6 4.178416 4.210336 4.242764 4.275381 4.306872 A1 104.928233 104.930395 104.932540 104.934828 104.937100 A2 105.234245 105.230924 105.231130 105.232699 105.229983 A3 124.291164 124.370652 124.445850 124.590197 124.608486 A4 124.251667 124.350854 124.421963 124.538625 124.586574 A5 161.123350 160.712424 160.202480 159.675291 159.389503 A6 180.003510 179.991133 179.991707 180.010231 179.996324 D1 103.543137 103.309099 103.073887 102.863401 102.605875 D2 -103.641844 -103.363438 -103.128784 -102.555384 -102.605677 D3 153.109223 153.480238 153.797952 154.381129 154.518541 86 87 88 89 90 Eigenvalues -- -0.920414 -0.920389 -0.920364 -0.920341 -0.920318 R1 5.250000 5.280000 5.310000 5.340000 5.370000 R2 0.963058 0.963060 0.963062 0.963064 0.963067 R3 0.963806 0.963798 0.963759 0.963746 0.963722 R4 0.963135 0.963135 0.963133 0.963134 0.963133 R5 0.963135 0.963135 0.963133 0.963134 0.963133 R6 4.339319 4.371031 4.402880 4.434991 4.467314 A1 104.938711 104.941294 104.944153 104.946622 104.948816 A2 105.225392 105.226568 105.221263 105.221978 105.220901 A3 124.695606 124.752400 124.810871 124.870069 124.937283 A4 124.679145 124.743375 124.791595 124.851157 124.915893 A5 158.903302 158.579243 158.240099 157.852016 157.433746 A6 180.004237 179.997803 179.985805 180.009525 180.001787 D1 102.386778 102.185605 101.962965 101.785182 101.606123 D2 -102.267766 -102.087670 -101.980753 -101.762674 -101.502640 D3 154.914189 155.193443 155.430780 155.711116 156.022779 91 92 93 94 95 Eigenvalues -- -0.920295 -0.920273 -0.920252 -0.920231 -0.920211 R1 5.400000 5.430000 5.460000 5.490000 5.520000 R2 0.963069 0.963072 0.963073 0.963077 0.963079 R3 0.963711 0.963693 0.963657 0.963663 0.963639 R4 0.963133 0.963132 0.963126 0.963130 0.963129 R5 0.963133 0.963133 0.963127 0.963130 0.963129 R6 4.499510 4.532456 4.564767 4.598070 4.631140 A1 104.951312 104.952983 104.955015 104.956748 104.958684 A2 105.220788 105.219629 105.220075 105.218083 105.216817 A3 125.000654 125.068616 125.125686 125.200704 125.281303 A4 124.964784 125.028850 125.094116 125.151522 125.196501 A5 157.044742 156.529480 156.140270 155.580451 155.077662 A6 180.002442 180.016373 179.995436 180.015289 180.032024 D1 101.345633 101.128384 100.980446 100.691223 100.347496 D2 -101.380115 -101.126482 -100.851630 -100.650848 -100.531173 D3 156.295144 156.615194 156.917847 157.248142 157.570286 96 97 98 99 100 Eigenvalues -- -0.920191 -0.920172 -0.920154 -0.920135 -0.920118 R1 5.550000 5.580000 5.610000 5.640000 5.670000 R2 0.963082 0.963084 0.963085 0.963091 0.963090 R3 0.963630 0.963623 0.963585 0.963571 0.963552 R4 0.963131 0.963130 0.963130 0.963132 0.963130 R5 0.963131 0.963130 0.963130 0.963133 0.963130 R6 4.664582 4.696438 4.729391 4.762019 4.794421 A1 104.960476 104.963425 104.965731 104.967041 104.970193 A2 105.216216 105.214678 105.215308 105.216327 105.213665 A3 125.324989 125.367068 125.412689 125.457216 125.476298 A4 125.263164 125.301490 125.349575 125.358694 125.436037 A5 154.521933 154.234128 153.779409 153.380211 153.022833 A6 180.021514 180.021289 179.999721 180.075627 180.006546 D1 100.164406 100.010108 99.767753 99.618835 99.545697 D2 -100.279279 -100.153306 -100.026144 -99.943506 -99.666156 D3 157.850679 158.057573 158.306618 158.457466 158.702236 101 Eigenvalues -- -0.920100 R1 5.700000 R2 0.963093 R3 0.963560 R4 0.963129 R5 0.963129 R6 4.828138 A1 104.971890 A2 105.212675 A3 125.520749 A4 125.487928 A5 152.467238 A6 180.007650 D1 99.403986 D2 -99.404881 D3 158.961624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.236448 -0.384956 -1.611795 2 8 0 0.233110 0.372222 4.018143 3 1 0 0.994063 0.145946 4.563456 4 1 0 -0.300494 0.962139 4.561174 5 1 0 -0.727746 -1.163569 -1.329065 6 1 0 0.035474 0.047956 -0.795038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.700000 0.000000 3 H 6.318999 0.963129 0.000000 4 H 6.318569 0.963129 1.530377 0.000000 5 H 0.963093 5.645753 6.277042 6.276631 0.000000 6 H 0.963560 4.828138 5.444442 5.444044 1.528228 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry H4O2 Framework group C1[X(H4O2)] Deg. of freedom 12 Full point group C1 NOp 1 Rotational constants (GHZ): 225.2582942 1.7091155 1.7084405 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.13927 -19.12575 -1.02741 -1.01389 -0.54822 Alpha occ. eigenvalues -- -0.53418 -0.40456 -0.39107 -0.32892 -0.31547 Alpha virt. eigenvalues -- 0.01382 0.02685 0.09090 0.09780 0.13845 Alpha virt. eigenvalues -- 0.14706 0.15350 0.17079 0.17142 0.18549 Alpha virt. eigenvalues -- 0.19820 0.21355 0.46582 0.47962 0.48384 Alpha virt. eigenvalues -- 0.50392 0.91521 0.92520 0.93151 0.96192 Alpha virt. eigenvalues -- 0.98663 0.99880 1.12993 1.13477 1.14098 Alpha virt. eigenvalues -- 1.14868 1.26464 1.26866 1.27748 1.28106 Alpha virt. eigenvalues -- 1.63842 1.65602 1.68004 1.69581 1.70006 Alpha virt. eigenvalues -- 1.71722 2.03276 2.03279 2.04506 2.04760 Alpha virt. eigenvalues -- 2.30213 2.32273 2.38736 2.39739 2.49326 Alpha virt. eigenvalues -- 2.51183 2.83575 2.85098 2.95779 2.97243 Alpha virt. eigenvalues -- 4.91730 4.93006 5.34710 5.36877 5.82914 Alpha virt. eigenvalues -- 5.84084 6.75880 6.77285 6.78317 6.79628 Alpha virt. eigenvalues -- 6.85167 6.86632 6.90667 6.91995 7.08281 Alpha virt. eigenvalues -- 7.09697 49.83212 49.84510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.921448 0.000028 0.000001 0.000001 0.312010 0.315897 2 O 0.000028 7.920475 0.314576 0.314575 0.000009 -0.000012 3 H 0.000001 0.314576 0.434311 -0.023694 0.000000 0.000002 4 H 0.000001 0.314575 -0.023694 0.434313 0.000000 0.000002 5 H 0.312010 0.000009 0.000000 0.000000 0.439357 -0.023341 6 H 0.315897 -0.000012 0.000002 0.000002 -0.023341 0.429991 Mulliken charges: 1 1 O -0.549385 2 O -0.549651 3 H 0.274805 4 H 0.274804 5 H 0.271965 6 H 0.277462 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000042 2 O -0.000042 Electronic spatial extent (au): = 737.2055 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0215 Y= 0.0436 Z= 3.9386 Tot= 3.9389 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8664 YY= -11.2645 ZZ= -2.6879 XY= 0.6148 XZ= 2.8606 YZ= 4.5369 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2602 YY= -2.6582 ZZ= 5.9183 XY= 0.6148 XZ= 2.8606 YZ= 4.5369 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5747 YYY= -1.4722 ZZZ= 61.9294 XYY= -3.2191 XXY= -0.9067 XXZ= -9.2061 XZZ= 12.9098 YZZ= 20.6594 YYZ= -15.9628 XYZ= -7.0929 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.6664 YYYY= -24.6044 ZZZZ= -246.2635 XXXY= -3.3418 XXXZ= -20.5882 YYYX= -2.6331 YYYZ= -38.3468 ZZZX= 39.6013 ZZZY= 62.4590 XXYY= -6.8480 XXZZ= -99.0471 YYZZ= -115.4740 XXYZ= -13.3536 YYXZ= -11.6381 ZZXY= -17.2724 N-N= 2.754344421260D+01 E-N=-4.168657684725D+02 KE= 1.524380283172D+02 B after Tr= 0.143064 0.231657 0.209381 Rot= 0.998578 -0.045113 0.028375 0.001319 Ang= -6.11 deg. Final structure in terms of initial Z-matrix: O O,1,B1 H,2,B2,1,A1 H,2,B3,3,A2,1,D1,0 H,1,B4,3,A3,2,D2,0 H,1,B5,5,A4,3,D3,0 Variables: B1=5.7000003 B2=0.96312919 B3=0.96312931 B4=0.96309256 B5=0.96355974 A1=126.37780416 A2=105.21267453 A3=83.1295101 A4=104.9718902 D1=-164.38751891 D2=-79.683673 D3=-6.99824912 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Scan\RB3LYP\6-311+G(2d,p)\H4O2\ESSELMAN\13-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\H4O2 water dimer\\0,1\O,-0.2364483377,-0.3849558882,-1.611795177\O,0.2331097316,0 .372222277,4.0181426413\H,0.994063058,0.1459456145,4.5634560722\H,-0.3 004941563,0.9621386842,4.5611744973\H,-0.72774601,-1.1635685255,-1.329 0652127\H,0.0354741368,0.0479558159,-0.7950375692\\Version=ES64L-G16Re vC.01\HF=-152.9266293,-152.9269728,-152.9272433,-152.9274491,-152.9275 978,-152.9276958,-152.9277494,-152.9277641,-152.927745,-152.9276968,-1 52.9276231,-152.9275285,-152.9274155,-152.9272875,-152.927147,-152.926 9964,-152.9268378,-152.926673,-152.9265035,-152.9263308,-152.926156,-1 52.92598,-152.9258037,-152.9256277,-152.9254527,-152.9252792,-152.9251 076,-152.9249383,-152.9247717,-152.924608,-152.9244475,-152.9242904,-1 52.9241368,-152.9239871,-152.9238412,-152.9236992,-152.9235613,-152.92 34275,-152.9232979,-152.9231725,-152.9230512,-152.922934,-152.9228208, -152.9227115,-152.9226062,-152.9225047,-152.9224068,-152.9223125,-152. 9222218,-152.9221344,-152.9220505,-152.9219697,-152.921892,-152.921817 2,-152.9217451,-152.9216757,-152.9216088,-152.9215445,-152.9214826,-15 2.9214231,-152.9213656,-152.9213103,-152.9212568,-152.9212053,-152.921 1557,-152.9211079,-152.9210617,-152.921017,-152.9209738,-152.9209319,- 152.9208913,-152.920852,-152.920814,-152.9207773,-152.9207418,-152.920 7074,-152.9206741,-152.9206417,-152.9206103,-152.9205797,-152.9205499, -152.920521,-152.920493,-152.9204658,-152.9204394,-152.9204137,-152.92 03887,-152.9203644,-152.9203407,-152.9203176,-152.9202952,-152.9202733 ,-152.920252,-152.9202313,-152.9202111,-152.9201915,-152.9201723,-152. 9201536,-152.9201353,-152.9201175,-152.9201001\RMSD=3.960e-09,1.302e-0 9,1.200e-09,9.466e-09,4.938e-09,4.781e-09,3.295e-09,4.379e-09,9.659e-0 9,6.167e-09,4.756e-09,6.844e-09,9.144e-09,4.369e-09,8.160e-09,7.926e-0 9,6.827e-09,4.342e-09,6.004e-09,7.958e-09,4.997e-09,4.391e-09,4.145e-0 9,5.318e-09,5.440e-09,3.746e-09,2.819e-09,4.463e-09,2.309e-09,3.350e-0 9,5.084e-09,8.440e-09,9.936e-09,5.326e-09,3.666e-09,8.509e-09,5.055e-0 9,4.186e-09,2.400e-09,3.731e-09,3.354e-09,4.177e-09,3.453e-09,4.640e-0 9,3.266e-09,4.160e-09,5.152e-09,4.204e-09,2.978e-09,3.636e-09,3.528e-0 9,3.338e-09,3.402e-09,3.162e-09,3.451e-09,9.413e-09,4.935e-09,9.501e-0 9,5.499e-09,1.665e-09,3.922e-09,3.052e-09,2.638e-09,3.790e-09,3.436e-0 9,1.776e-09,2.668e-09,4.362e-09,1.937e-09,2.139e-09,3.333e-09,9.584e-0 9,5.892e-09,1.897e-09,8.754e-09,5.245e-09,1.375e-09,1.842e-09,3.220e-0 9,3.889e-09,3.299e-09,3.036e-09,2.200e-09,2.053e-09,2.093e-09,4.339e-0 9,3.331e-09,4.485e-09,2.191e-09,8.755e-09,4.050e-09,1.380e-09,5.893e-0 9,2.563e-09,1.428e-09,7.533e-09,2.522e-09,7.234e-09,5.408e-09,5.460e-0 9,3.915e-09\PG=C01 [X(H4O2)]\\@ The archive entry for this job was punched. THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 2 hours 57 minutes 7.3 seconds. Elapsed time: 0 days 0 hours 13 minutes 59.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 13 21:09:26 2026.