Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395525/Gau-369242.inp" -scrdir="/scratch/webmo-1704971/395525/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 369244. 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 6-Aug-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; ---- H2O2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H O 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 Variables: B1 1.05 B2 1.46 B3 1.05 A1 109.47122 A2 109.47122 D1 0. 2 tetrahedral angles replaced. The following ModRedundant input section has been read: D 1 2 3 4 S 360 1.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.05 estimate D2E/DX2 ! ! R2 R(2,3) 1.46 estimate D2E/DX2 ! ! R3 R(3,4) 1.05 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 0.0 Scan ! -------------------------------------------------------------------------------- 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= 361 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.050000 3 8 0 1.376501 0.000000 1.536667 4 1 0 2.036468 0.000000 0.720000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 1.050000 0.000000 3 O 2.063032 1.460000 0.000000 4 H 2.160000 2.063032 1.050000 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C2V[SGV(H2O2)] Deg. of freedom 3 Full point group C2V NOp 4 Rotational constants (GHZ): 271.9649668 26.0525670 23.7750626 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 35.6095256318 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.28D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -151.582747406 A.U. after 11 cycles NFock= 11 Conv=0.11D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.19884 -19.19879 -1.10981 -0.89401 -0.57331 Alpha occ. eigenvalues -- -0.43714 -0.40977 -0.38963 -0.26858 Alpha virt. eigenvalues -- -0.02976 -0.02179 0.08171 0.13358 0.14534 Alpha virt. eigenvalues -- 0.16993 0.18918 0.20180 0.21089 0.25840 Alpha virt. eigenvalues -- 0.34008 0.37672 0.44344 0.90373 0.93049 Alpha virt. eigenvalues -- 0.96436 0.97489 1.02588 1.07255 1.09299 Alpha virt. eigenvalues -- 1.15392 1.25437 1.28333 1.29791 1.41391 Alpha virt. eigenvalues -- 1.55647 1.55895 1.69677 1.75303 1.86370 Alpha virt. eigenvalues -- 1.88706 2.03738 2.07546 2.36340 2.40543 Alpha virt. eigenvalues -- 2.48164 2.64284 2.68510 2.86192 4.72964 Alpha virt. eigenvalues -- 4.85224 4.94949 5.23339 5.26925 5.70044 Alpha virt. eigenvalues -- 6.64962 6.70394 6.71413 6.83441 6.86488 Alpha virt. eigenvalues -- 6.90608 6.97618 7.10492 7.20434 7.34346 Alpha virt. eigenvalues -- 49.75206 49.81164 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.535491 0.221227 0.011013 -0.025524 2 O 0.221227 7.979820 0.045733 0.011013 3 O 0.011013 0.045733 7.979820 0.221228 4 H -0.025524 0.011013 0.221228 0.535490 Mulliken charges: 1 1 H 0.257793 2 O -0.257792 3 O -0.257794 4 H 0.257793 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 O 0.000001 3 O -0.000001 Electronic spatial extent (au): = 198.9723 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1278 Y= 0.0000 Z= -3.1899 Tot= 3.3834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7674 YY= -13.4569 ZZ= -17.0829 XY= -0.0000 XZ= -1.3381 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3350 YY= -0.3545 ZZ= -3.9805 XY= -0.0000 XZ= -1.3381 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.4208 YYY= 0.0000 ZZZ= -51.9977 XYY= -9.5921 XXY= 0.0000 XXZ= -16.0536 XZZ= -13.2611 YZZ= 0.0000 YYZ= -16.4698 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.5921 YYYY= -11.8516 ZZZZ= -139.0295 XXXY= 0.0000 XXXZ= -35.4562 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -47.3398 ZZZY= 0.0000 XXYY= -18.0379 XXZZ= -42.3341 YYZZ= -25.5082 XXYZ= 0.0000 YYXZ= -14.1033 ZZXY= -0.0000 N-N= 3.560952563181D+01 E-N=-4.300066102739D+02 KE= 1.509084310743D+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 1 0.006814943 0.000000000 0.059433029 2 8 -0.002584329 0.000000000 -0.057936829 3 8 0.038426007 -0.000000000 -0.043438727 4 1 -0.042656622 -0.000000000 0.041942527 ------------------------------------------------------------------- Cartesian Forces: Max 0.059433029 RMS 0.034015103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059433432 RMS 0.035238336 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 1 out of 361 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 A1 A2 R1 0.39877 R2 0.00000 0.36964 R3 0.00000 0.00000 0.39877 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.16000 0.36964 0.39877 0.39877 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.90049791D-02 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11748683 RMS(Int)= 0.00479774 Iteration 2 RMS(Cart)= 0.00604634 RMS(Int)= 0.00002022 Iteration 3 RMS(Cart)= 0.00002493 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98421 -0.05943 0.00000 -0.14226 -0.14226 1.84195 R2 2.75900 -0.00449 0.00000 -0.01155 -0.01155 2.74745 R3 1.98421 -0.05943 0.00000 -0.14226 -0.14226 1.84195 A1 1.91063 -0.01352 0.00000 -0.07554 -0.07554 1.83509 A2 1.91063 -0.01352 0.00000 -0.07554 -0.07554 1.83509 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.059433 0.000450 NO RMS Force 0.038602 0.000300 NO Maximum Displacement 0.190823 0.001800 NO RMS Displacement 0.113918 0.001200 NO Predicted change in Energy=-9.996836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.084621 0.000000 0.055945 2 8 0 0.011059 -0.000000 1.027884 3 8 0 1.381800 0.000000 1.512513 4 1 0 1.935488 -0.000000 0.710325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.974718 0.000000 3 O 1.950452 1.453890 0.000000 4 H 1.963141 1.950454 0.974718 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group CS[SG(H2O2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 301.0769044 26.8147759 24.6218804 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5912548357 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.012021 -0.000000 -0.034003 Rot= 1.000000 0.000000 -0.000000 0.000000 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=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -151.593818517 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001051939 0.000000000 0.006583956 2 8 -0.003139239 -0.000000000 -0.008065741 3 8 0.007510793 0.000000000 -0.004299723 4 1 -0.003319615 0.000000000 0.005781508 ------------------------------------------------------------------- Cartesian Forces: Max 0.008065741 RMS 0.004460114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006644587 RMS 0.004284101 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 1 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.11D-02 DEPred=-1.00D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 5.0454D-01 6.8426D-01 Trust test= 1.11D+00 RLast= 2.28D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.38103 R2 0.01379 0.37324 R3 -0.01773 0.01379 0.38104 A1 0.00626 0.00464 0.00626 0.16410 A2 0.00626 0.00464 0.00626 0.00410 0.16410 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D1 D1 0.00501 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16000 0.16726 0.34834 0.38914 0.39877 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.74835736D-04 EMin= 1.60000000D-01 Quartic linear search produced a step of 0.07581. Iteration 1 RMS(Cart)= 0.01488499 RMS(Int)= 0.00007545 Iteration 2 RMS(Cart)= 0.00010781 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84195 -0.00664 -0.01079 -0.00554 -0.01633 1.82562 R2 2.74745 0.00445 -0.00088 0.01396 0.01308 2.76053 R3 1.84195 -0.00664 -0.01079 -0.00554 -0.01633 1.82562 A1 1.83509 0.00102 -0.00573 0.01583 0.01010 1.84519 A2 1.83509 0.00102 -0.00573 0.01583 0.01010 1.84519 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006645 0.000450 NO RMS Force 0.004693 0.000300 NO Maximum Displacement 0.022346 0.001800 NO RMS Displacement 0.014813 0.001200 NO Predicted change in Energy=-1.585070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.072796 -0.000000 0.057564 2 8 0 0.009619 0.000000 1.021575 3 8 0 1.386886 -0.000000 1.508511 4 1 0 1.943668 0.000000 0.719017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.966078 0.000000 3 O 1.957569 1.460812 0.000000 4 H 1.984359 1.957572 0.966079 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group CS[SG(H2O2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 308.1997596 26.5282539 24.4258058 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5398919340 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002679 -0.000000 -0.007577 Rot= 1.000000 0.000000 0.000000 0.000000 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=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -151.593905306 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001379591 0.000000000 -0.001851820 2 8 -0.000360478 -0.000000000 0.002212114 3 8 -0.001110089 0.000000000 0.001946677 4 1 0.000090976 0.000000000 -0.002306971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002306971 RMS 0.001313651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002292032 RMS 0.001788136 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 1 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.68D-05 DEPred=-1.59D-04 R= 5.48D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 8.4853D-01 9.0409D-02 Trust test= 5.48D-01 RLast= 3.01D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44011 R2 -0.00622 0.37378 R3 0.04134 -0.00622 0.44011 A1 -0.03170 0.02148 -0.03170 0.17866 A2 -0.03170 0.02148 -0.03169 0.01866 0.17866 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D1 D1 0.00501 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16000 0.17980 0.37595 0.39877 0.49681 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.38181811D-05 EMin= 1.60000000D-01 Quartic linear search produced a step of -0.29256. Iteration 1 RMS(Cart)= 0.01120757 RMS(Int)= 0.00005899 Iteration 2 RMS(Cart)= 0.00005327 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82562 0.00194 0.00478 -0.00220 0.00258 1.82820 R2 2.76053 -0.00108 -0.00383 0.00227 -0.00155 2.75898 R3 1.82562 0.00194 0.00478 -0.00220 0.00258 1.82820 A1 1.84519 -0.00229 -0.00295 -0.00761 -0.01056 1.83463 A2 1.84519 -0.00229 -0.00295 -0.00760 -0.01056 1.83464 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002292 0.000450 NO RMS Force 0.001959 0.000300 NO Maximum Displacement 0.018889 0.001800 NO RMS Displacement 0.011237 0.001200 NO Predicted change in Energy=-3.021393D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.082792 -0.000000 0.058962 2 8 0 0.009334 0.000000 1.023611 3 8 0 1.385827 -0.000000 1.510273 4 1 0 1.935016 0.000000 0.713821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967442 0.000000 3 O 1.950437 1.459990 0.000000 4 H 1.964580 1.950441 0.967442 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group CS[SG(H2O2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 305.5467369 26.6100481 24.4782396 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5590925807 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 9.98D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= -0.000988 0.000000 0.002791 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.593933899 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000075311 0.000000000 -0.000422012 2 8 -0.000571590 -0.000000000 0.000193126 3 8 0.000323131 0.000000000 0.000509709 4 1 0.000323770 -0.000000000 -0.000280823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571590 RMS 0.000302171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000686199 RMS 0.000385593 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 1 out of 361 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 DE= -2.86D-05 DEPred=-3.02D-05 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 8.4853D-01 4.6349D-02 Trust test= 9.46D-01 RLast= 1.54D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44573 R2 -0.00409 0.37465 R3 0.04696 -0.00409 0.44573 A1 -0.01170 0.05513 -0.01170 0.19090 A2 -0.01170 0.05512 -0.01170 0.03089 0.19088 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D1 D1 0.00501 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16000 0.18781 0.39877 0.40507 0.49624 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.96026322D-06 EMin= 1.60000000D-01 Quartic linear search produced a step of -0.04813. Iteration 1 RMS(Cart)= 0.00130138 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82820 0.00042 -0.00012 0.00101 0.00088 1.82908 R2 2.75898 0.00069 0.00007 0.00161 0.00169 2.76067 R3 1.82820 0.00042 -0.00012 0.00101 0.00088 1.82908 A1 1.83463 0.00020 0.00051 0.00004 0.00055 1.83518 A2 1.83464 0.00020 0.00051 0.00004 0.00055 1.83519 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.002029 0.001800 NO RMS Displacement 0.001302 0.001200 NO Predicted change in Energy=-1.054274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.081822 -0.000000 0.058453 2 8 0 0.008861 0.000000 1.023609 3 8 0 1.386196 -0.000000 1.510569 4 1 0 1.936090 0.000000 0.714036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967909 0.000000 3 O 1.951930 1.460883 0.000000 4 H 1.966748 1.951934 0.967909 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group CS[SG(H2O2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 305.3428674 26.5748406 24.4471381 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5370654760 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= -0.000076 0.000000 0.000216 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.593935046 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007689 0.000000000 0.000014250 2 8 -0.000135792 -0.000000000 -0.000059637 3 8 0.000143026 0.000000000 0.000038994 4 1 -0.000014923 -0.000000000 0.000006393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143026 RMS 0.000060895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135906 RMS 0.000056790 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 1 out of 361 All quantities printed in internal 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= -1.15D-06 DEPred=-1.05D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-03 DXNew= 8.4853D-01 6.7204D-03 Trust test= 1.09D+00 RLast= 2.24D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 1 1 1 1 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.80940160D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12545 -0.12545 Iteration 1 RMS(Cart)= 0.00016609 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82908 -0.00001 0.00011 -0.00013 -0.00002 1.82907 R2 2.76067 0.00014 0.00021 0.00031 0.00052 2.76119 R3 1.82908 -0.00001 0.00011 -0.00013 -0.00002 1.82907 A1 1.83518 -0.00002 0.00007 -0.00027 -0.00020 1.83498 A2 1.83519 -0.00002 0.00007 -0.00027 -0.00020 1.83498 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000261 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-3.904701D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4609 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.1482 -DE/DX = 0.0 ! ! A2 A(2,3,4) 105.1484 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00530527 RMS(Int)= 0.00004188 Iteration 2 RMS(Cart)= 0.00004382 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.081847 -0.002900 0.058458 2 8 0 0.008739 0.003903 1.023570 3 8 0 1.386315 -0.003903 1.510615 4 1 0 1.936067 0.002900 0.714023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967901 0.000000 3 O 1.952024 1.461160 0.000000 4 H 1.966706 1.952028 0.967901 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.3153786 26.5659155 24.4396928 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5325429160 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000012 0.007778 0.000011 Rot= 0.999998 -0.000635 -0.000000 0.001797 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.593938129 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001270 -0.000197480 0.000003304 2 8 -0.000000877 0.000265819 -0.000003265 3 8 0.000002649 -0.000265774 -0.000001925 4 1 -0.000003043 0.000197435 0.000001886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265819 RMS 0.000135192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348635 RMS 0.000142368 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 2 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82907 -0.00000 0.00000 -0.00000 -0.00000 1.82906 R2 2.76119 -0.00000 0.00000 0.00001 0.00001 2.76120 R3 1.82907 -0.00000 0.00000 -0.00000 -0.00000 1.82906 A1 1.83498 -0.00001 0.00000 -0.00003 -0.00003 1.83495 A2 1.83498 -0.00001 0.00000 -0.00003 -0.00003 1.83496 D1 0.01745 0.00035 0.00000 0.00000 -0.00000 0.01745 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-1.496002D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4612 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.1364 -DE/DX = 0.0 ! ! A2 A(2,3,4) 105.1367 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 1.0 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00530564 RMS(Int)= 0.00004188 Iteration 2 RMS(Cart)= 0.00004382 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.081768 -0.005800 0.058484 2 8 0 0.008783 0.007806 1.023531 3 8 0 1.386305 -0.007806 1.510558 4 1 0 1.936112 0.005800 0.714093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967899 0.000000 3 O 1.952009 1.461165 0.000000 4 H 1.966863 1.952012 0.967899 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.3154977 26.5653140 24.4400373 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5324935871 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000039 0.007778 -0.000066 Rot= 0.999998 -0.000635 -0.000000 0.001796 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.593947253 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000246 -0.000394673 0.000002600 2 8 0.000013618 0.000531125 0.000002168 3 8 -0.000011945 -0.000531037 -0.000006780 4 1 -0.000001918 0.000394585 0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531125 RMS 0.000270178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000696663 RMS 0.000284546 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 3 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82906 0.00000 0.00000 0.00000 0.00000 1.82907 R2 2.76120 -0.00001 0.00000 -0.00003 -0.00003 2.76118 R3 1.82906 0.00000 0.00000 0.00000 0.00000 1.82907 A1 1.83495 -0.00001 0.00000 -0.00004 -0.00004 1.83491 A2 1.83496 -0.00001 0.00000 -0.00004 -0.00004 1.83491 D1 0.03491 0.00070 0.00000 0.00000 0.00000 0.03491 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000089 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-6.939635D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4612 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.1349 -DE/DX = 0.0 ! ! A2 A(2,3,4) 105.1352 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 2.0 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00530665 RMS(Int)= 0.00004188 Iteration 2 RMS(Cart)= 0.00004380 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.081646 -0.008699 0.058529 2 8 0 0.008867 0.011707 1.023473 3 8 0 1.386277 -0.011707 1.510460 4 1 0 1.936179 0.008699 0.714204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967901 0.000000 3 O 1.951967 1.461152 0.000000 4 H 1.967106 1.951970 0.967901 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.3122702 26.5650970 24.4412542 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5327557668 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000055 0.007776 -0.000109 Rot= 0.999998 -0.000635 0.000000 0.001796 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.593962443 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003301 -0.000591168 0.000007161 2 8 0.000027476 0.000795469 0.000001299 3 8 -0.000022214 -0.000795341 -0.000016221 4 1 -0.000001961 0.000591040 0.000007761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795469 RMS 0.000404741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001043556 RMS 0.000426279 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 4 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82907 0.00001 0.00000 0.00001 0.00001 1.82907 R2 2.76118 -0.00002 0.00000 -0.00005 -0.00005 2.76113 R3 1.82907 0.00000 0.00000 0.00001 0.00001 1.82907 A1 1.83491 -0.00002 0.00000 -0.00007 -0.00007 1.83483 A2 1.83491 -0.00002 0.00000 -0.00007 -0.00007 1.83484 D1 0.05236 0.00104 0.00000 0.00000 0.00000 0.05236 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.918270D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4612 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.1324 -DE/DX = 0.0 ! ! A2 A(2,3,4) 105.1326 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 3.0 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00530839 RMS(Int)= 0.00004188 Iteration 2 RMS(Cart)= 0.00004378 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.081488 -0.011598 0.058593 2 8 0 0.008985 0.015607 1.023395 3 8 0 1.386235 -0.015607 1.510325 4 1 0 1.936262 0.011598 0.714354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967904 0.000000 3 O 1.951898 1.461127 0.000000 4 H 1.967421 1.951901 0.967904 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.3055431 26.5650069 24.4431243 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5332152320 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000070 0.007773 -0.000153 Rot= 0.999998 -0.000635 0.000000 0.001795 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.593983676 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000009991 -0.000786615 0.000014349 2 8 0.000044948 0.001058323 -0.000002108 3 8 -0.000033574 -0.001058162 -0.000029784 4 1 -0.000001383 0.000786454 0.000017544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058323 RMS 0.000538647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001388793 RMS 0.000567338 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 5 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012344 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82907 0.00001 0.00000 0.00001 0.00001 1.82908 R2 2.76113 -0.00003 0.00000 -0.00006 -0.00006 2.76107 R3 1.82907 0.00001 0.00000 0.00001 0.00001 1.82908 A1 1.83483 -0.00003 0.00000 -0.00010 -0.00010 1.83473 A2 1.83484 -0.00003 0.00000 -0.00010 -0.00010 1.83474 D1 0.06981 0.00139 0.00000 0.00000 -0.00000 0.06981 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000205 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-3.741602D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.1283 -DE/DX = 0.0 ! ! A2 A(2,3,4) 105.1285 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 4.0 -DE/DX = 0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00531085 RMS(Int)= 0.00004187 Iteration 2 RMS(Cart)= 0.00004375 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.081293 -0.014497 0.058678 2 8 0 0.009137 0.019505 1.023295 3 8 0 1.386179 -0.019505 1.510152 4 1 0 1.936360 0.014497 0.714543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967909 0.000000 3 O 1.951802 1.461094 0.000000 4 H 1.967809 1.951804 0.967909 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.2953517 26.5650289 24.4456353 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5338657251 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000085 0.007770 -0.000196 Rot= 0.999998 -0.000635 0.000000 0.001795 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594010921 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000019684 -0.000980651 0.000024040 2 8 0.000066022 0.001319199 -0.000007716 3 8 -0.000046495 -0.001319013 -0.000047455 4 1 0.000000156 0.000980465 0.000031131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319199 RMS 0.000671679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001731864 RMS 0.000707513 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 6 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.23081010D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015820 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82908 0.00001 0.00000 0.00001 0.00001 1.82910 R2 2.76107 -0.00004 0.00000 -0.00008 -0.00008 2.76099 R3 1.82908 0.00001 0.00000 0.00001 0.00001 1.82910 A1 1.83473 -0.00003 0.00000 -0.00013 -0.00013 1.83460 A2 1.83474 -0.00003 0.00000 -0.00013 -0.00013 1.83461 D1 0.08727 0.00173 0.00000 0.00000 0.00000 0.08727 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-6.154050D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.1225 -DE/DX = 0.0 ! ! A2 A(2,3,4) 105.1227 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 5.0 -DE/DX = 0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00531402 RMS(Int)= 0.00004187 Iteration 2 RMS(Cart)= 0.00004371 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.081061 -0.017394 0.058783 2 8 0 0.009324 0.023400 1.023174 3 8 0 1.386110 -0.023400 1.509940 4 1 0 1.936474 0.017394 0.714770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967916 0.000000 3 O 1.951678 1.461051 0.000000 4 H 1.968270 1.951680 0.967916 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.2816913 26.5651607 24.4487852 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5347056486 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000100 0.007767 -0.000239 Rot= 0.999998 -0.000634 0.000000 0.001794 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594044137 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000032503 -0.001172935 0.000036179 2 8 0.000090823 0.001577597 -0.000015658 3 8 -0.000060708 -0.001577398 -0.000069126 4 1 0.000002388 0.001172736 0.000048605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577597 RMS 0.000803626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002072274 RMS 0.000846600 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 7 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.82513264D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019256 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82910 0.00001 0.00000 0.00001 0.00001 1.82911 R2 2.76099 -0.00005 0.00000 -0.00010 -0.00010 2.76089 R3 1.82910 0.00001 0.00000 0.00001 0.00001 1.82911 A1 1.83460 -0.00004 0.00000 -0.00016 -0.00016 1.83445 A2 1.83461 -0.00004 0.00000 -0.00016 -0.00016 1.83445 D1 0.10472 0.00207 0.00000 0.00000 0.00000 0.10472 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-9.125663D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.1151 -DE/DX = 0.0 ! ! A2 A(2,3,4) 105.1153 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 6.0 -DE/DX = 0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00531790 RMS(Int)= 0.00004186 Iteration 2 RMS(Cart)= 0.00004367 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.080792 -0.020291 0.058908 2 8 0 0.009546 0.027293 1.023032 3 8 0 1.386027 -0.027293 1.509691 4 1 0 1.936604 0.020291 0.715036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967923 0.000000 3 O 1.951527 1.460998 0.000000 4 H 1.968804 1.951528 0.967923 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.2646604 26.5653982 24.4525710 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5357337666 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000116 0.007763 -0.000283 Rot= 0.999998 -0.000634 0.000000 0.001793 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594083273 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000048218 -0.001363131 0.000050776 2 8 0.000119062 0.001833063 -0.000025756 3 8 -0.000076417 -0.001832861 -0.000094804 4 1 0.000005573 0.001362929 0.000069785 ------------------------------------------------------------------- Cartesian Forces: Max 0.001833063 RMS 0.000934285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002409546 RMS 0.000984405 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 8 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.52891989D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022650 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82911 0.00001 0.00000 0.00002 0.00002 1.82913 R2 2.76089 -0.00006 0.00000 -0.00012 -0.00012 2.76077 R3 1.82911 0.00001 0.00000 0.00002 0.00002 1.82913 A1 1.83445 -0.00005 0.00000 -0.00019 -0.00019 1.83426 A2 1.83445 -0.00005 0.00000 -0.00019 -0.00019 1.83426 D1 0.12217 0.00241 0.00000 0.00000 -0.00000 0.12217 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000376 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-1.264460D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.461 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.1061 -DE/DX = 0.0 ! ! A2 A(2,3,4) 105.1062 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 7.0 -DE/DX = 0.0024 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00532249 RMS(Int)= 0.00004185 Iteration 2 RMS(Cart)= 0.00004361 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.080486 -0.023187 0.059053 2 8 0 0.009802 0.031183 1.022869 3 8 0 1.385930 -0.031183 1.509403 4 1 0 1.936751 0.023187 0.715342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967933 0.000000 3 O 1.951350 1.460936 0.000000 4 H 1.969412 1.951350 0.967932 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.2442878 26.5657382 24.4569900 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5369481911 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000131 0.007758 -0.000326 Rot= 0.999998 -0.000634 0.000000 0.001792 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594128272 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000066958 -0.001550916 0.000067703 2 8 0.000150881 0.002085132 -0.000038113 3 8 -0.000093324 -0.002084946 -0.000124302 4 1 0.000009400 0.001550729 0.000094713 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085132 RMS 0.001063461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002743220 RMS 0.001120740 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 9 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.33420009D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025990 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82913 0.00001 0.00000 0.00002 0.00002 1.82915 R2 2.76077 -0.00007 0.00000 -0.00013 -0.00013 2.76063 R3 1.82913 0.00001 0.00000 0.00002 0.00002 1.82915 A1 1.83426 -0.00006 0.00000 -0.00021 -0.00021 1.83405 A2 1.83426 -0.00006 0.00000 -0.00021 -0.00021 1.83405 D1 0.13963 0.00274 0.00000 0.00000 0.00000 0.13963 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000431 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-1.667100D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4609 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.0955 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 105.0956 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 8.0 -DE/DX = 0.0027 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00532777 RMS(Int)= 0.00004184 Iteration 2 RMS(Cart)= 0.00004355 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.080142 -0.026081 0.059218 2 8 0 0.010092 0.035069 1.022685 3 8 0 1.385821 -0.035069 1.509078 4 1 0 1.936914 0.026081 0.715686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967943 0.000000 3 O 1.951146 1.460865 0.000000 4 H 1.970095 1.951146 0.967943 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.2206835 26.5661751 24.4620382 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5383470857 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000147 0.007752 -0.000370 Rot= 0.999998 -0.000633 0.000000 0.001791 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594179068 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000088457 -0.001735985 0.000086995 2 8 0.000185933 0.002333393 -0.000052553 3 8 -0.000111622 -0.002333232 -0.000157644 4 1 0.000014145 0.001735824 0.000123202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002333393 RMS 0.001190967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003072863 RMS 0.001255427 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 10 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.23750094D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029275 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82915 0.00002 0.00000 0.00002 0.00002 1.82917 R2 2.76063 -0.00007 0.00000 -0.00015 -0.00015 2.76048 R3 1.82915 0.00002 0.00000 0.00002 0.00002 1.82917 A1 1.83405 -0.00006 0.00000 -0.00024 -0.00024 1.83381 A2 1.83405 -0.00006 0.00000 -0.00024 -0.00024 1.83381 D1 0.15708 0.00307 0.00000 0.00000 0.00000 0.15708 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-2.118750D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4609 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.0834 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 105.0833 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 9.0 -DE/DX = 0.0031 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00533374 RMS(Int)= 0.00004183 Iteration 2 RMS(Cart)= 0.00004349 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.079760 -0.028974 0.059403 2 8 0 0.010417 0.038951 1.022479 3 8 0 1.385698 -0.038951 1.508714 4 1 0 1.937094 0.028975 0.716070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967955 0.000000 3 O 1.950916 1.460784 0.000000 4 H 1.970852 1.950915 0.967955 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.1939010 26.5667044 24.4677117 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5399279535 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000162 0.007746 -0.000414 Rot= 0.999998 -0.000633 0.000000 0.001789 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594235589 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000112825 -0.001918045 0.000108488 2 8 0.000224352 0.002577423 -0.000069142 3 8 -0.000131028 -0.002577306 -0.000194592 4 1 0.000019501 0.001917929 0.000155246 ------------------------------------------------------------------- Cartesian Forces: Max 0.002577423 RMS 0.001316627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003398057 RMS 0.001388296 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 11 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.22996897D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032494 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82917 0.00002 0.00000 0.00002 0.00002 1.82919 R2 2.76048 -0.00008 0.00000 -0.00017 -0.00017 2.76031 R3 1.82917 0.00002 0.00000 0.00002 0.00002 1.82919 A1 1.83381 -0.00007 0.00000 -0.00027 -0.00027 1.83355 A2 1.83381 -0.00007 0.00000 -0.00027 -0.00027 1.83354 D1 0.17453 0.00340 0.00000 0.00000 -0.00000 0.17453 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000539 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-2.614984D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4608 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.0696 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 105.0696 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 10.0 -DE/DX = 0.0034 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00534038 RMS(Int)= 0.00004182 Iteration 2 RMS(Cart)= 0.00004341 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.079340 -0.031866 0.059609 2 8 0 0.010776 0.042828 1.022252 3 8 0 1.385562 -0.042828 1.508312 4 1 0 1.937291 0.031866 0.716494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967968 0.000000 3 O 1.950660 1.460694 0.000000 4 H 1.971685 1.950659 0.967968 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.1640543 26.5673197 24.4740060 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5416884178 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000178 0.007739 -0.000457 Rot= 0.999998 -0.000632 0.000000 0.001788 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594297754 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000139810 -0.002096824 0.000132220 2 8 0.000265788 0.002816852 -0.000087738 3 8 -0.000151660 -0.002816787 -0.000235164 4 1 0.000025682 0.002096760 0.000190682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816852 RMS 0.001440275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003718412 RMS 0.001519188 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 12 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.30604916D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035646 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82919 0.00002 0.00000 0.00003 0.00003 1.82922 R2 2.76031 -0.00009 0.00000 -0.00019 -0.00019 2.76013 R3 1.82919 0.00002 0.00000 0.00003 0.00003 1.82922 A1 1.83355 -0.00008 0.00000 -0.00029 -0.00029 1.83325 A2 1.83354 -0.00008 0.00000 -0.00029 -0.00029 1.83325 D1 0.19199 0.00372 0.00000 0.00000 0.00000 0.19199 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-3.153025D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4607 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.0544 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 105.0543 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 11.0 -DE/DX = 0.0037 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00534769 RMS(Int)= 0.00004181 Iteration 2 RMS(Cart)= 0.00004333 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.078882 -0.034756 0.059834 2 8 0 0.011168 0.046700 1.022003 3 8 0 1.385412 -0.046700 1.507872 4 1 0 1.937506 0.034757 0.716957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967982 0.000000 3 O 1.950380 1.460596 0.000000 4 H 1.972594 1.950378 0.967982 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.1312278 26.5680146 24.4809157 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5436253604 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000193 0.007732 -0.000501 Rot= 0.999998 -0.000631 0.000000 0.001786 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594365477 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000169445 -0.002272061 0.000158032 2 8 0.000310296 0.003051310 -0.000108345 3 8 -0.000173328 -0.003051310 -0.000279117 4 1 0.000032477 0.002272061 0.000229430 ------------------------------------------------------------------- Cartesian Forces: Max 0.003051310 RMS 0.001561753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004033558 RMS 0.001647950 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 13 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.45791394D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038723 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82922 0.00002 0.00000 0.00003 0.00003 1.82925 R2 2.76013 -0.00010 0.00000 -0.00020 -0.00020 2.75992 R3 1.82922 0.00002 0.00000 0.00003 0.00003 1.82925 A1 1.83325 -0.00008 0.00000 -0.00032 -0.00032 1.83294 A2 1.83325 -0.00008 0.00000 -0.00032 -0.00032 1.83293 D1 0.20944 0.00403 0.00000 0.00000 0.00000 0.20944 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.000642 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-3.728957D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4606 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.0377 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 105.0376 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 12.0 -DE/DX = 0.004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00535565 RMS(Int)= 0.00004180 Iteration 2 RMS(Cart)= 0.00004324 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.078384 -0.037645 0.060079 2 8 0 0.011595 0.050567 1.021733 3 8 0 1.385251 -0.050567 1.507394 4 1 0 1.937740 0.037645 0.717461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967998 0.000000 3 O 1.950074 1.460488 0.000000 4 H 1.973581 1.950072 0.967998 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.0955320 26.5687822 24.4884356 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5457358904 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000208 0.007723 -0.000545 Rot= 0.999998 -0.000631 0.000000 0.001784 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594438663 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000201557 -0.002443513 0.000185899 2 8 0.000357622 0.003280468 -0.000130862 3 8 -0.000196014 -0.003280536 -0.000326393 4 1 0.000039949 0.002443582 0.000271356 ------------------------------------------------------------------- Cartesian Forces: Max 0.003280536 RMS 0.001680913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004343147 RMS 0.001774442 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 14 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.67806979D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041723 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82925 0.00002 0.00000 0.00003 0.00003 1.82928 R2 2.75992 -0.00011 0.00000 -0.00022 -0.00022 2.75970 R3 1.82925 0.00002 0.00000 0.00003 0.00003 1.82928 A1 1.83294 -0.00009 0.00000 -0.00034 -0.00034 1.83260 A2 1.83293 -0.00009 0.00000 -0.00034 -0.00034 1.83259 D1 0.22689 0.00434 0.00000 0.00000 -0.00000 0.22689 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-4.339035D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4605 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.0196 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 105.0194 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 13.0 -DE/DX = 0.0043 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00536424 RMS(Int)= 0.00004178 Iteration 2 RMS(Cart)= 0.00004314 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.077846 -0.040532 0.060344 2 8 0 0.012055 0.054428 1.021441 3 8 0 1.385076 -0.054428 1.506878 4 1 0 1.937991 0.040532 0.718004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968015 0.000000 3 O 1.949745 1.460372 0.000000 4 H 1.974646 1.949743 0.968015 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.0570702 26.5696145 24.4965592 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5480162998 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000224 0.007714 -0.000589 Rot= 0.999998 -0.000630 0.000000 0.001782 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594517214 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000236046 -0.002610956 0.000215766 2 8 0.000407643 0.003504005 -0.000155256 3 8 -0.000219659 -0.003504141 -0.000376839 4 1 0.000048061 0.002611092 0.000316329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003504141 RMS 0.001797617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004646853 RMS 0.001898528 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 15 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.95919487D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044644 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82928 0.00003 0.00000 0.00003 0.00003 1.82932 R2 2.75970 -0.00011 0.00000 -0.00024 -0.00024 2.75947 R3 1.82928 0.00003 0.00000 0.00003 0.00003 1.82932 A1 1.83260 -0.00010 0.00000 -0.00037 -0.00037 1.83223 A2 1.83259 -0.00010 0.00000 -0.00037 -0.00037 1.83223 D1 0.24435 0.00465 0.00000 0.00000 0.00000 0.24435 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.000740 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-4.979597D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4604 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.0 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 104.9998 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 14.0 -DE/DX = 0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00537347 RMS(Int)= 0.00004177 Iteration 2 RMS(Cart)= 0.00004304 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.077269 -0.043416 0.060628 2 8 0 0.012549 0.058282 1.021127 3 8 0 1.384890 -0.058282 1.506323 4 1 0 1.938262 0.043416 0.718589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968033 0.000000 3 O 1.949392 1.460247 0.000000 4 H 1.975790 1.949390 0.968034 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.0159597 26.5705037 24.5052803 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5504631876 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.08D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000239 0.007705 -0.000634 Rot= 0.999998 -0.000629 0.000000 0.001780 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594601026 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000272850 -0.002774174 0.000247467 2 8 0.000460270 0.003721637 -0.000181438 3 8 -0.000244114 -0.003721838 -0.000430249 4 1 0.000056694 0.002774374 0.000364220 ------------------------------------------------------------------- Cartesian Forces: Max 0.003721838 RMS 0.001911738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004944369 RMS 0.002020086 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 16 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.12940440D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047482 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82932 0.00003 0.00000 0.00004 0.00004 1.82936 R2 2.75947 -0.00012 0.00000 -0.00025 -0.00025 2.75922 R3 1.82932 0.00003 0.00000 0.00004 0.00004 1.82936 A1 1.83223 -0.00010 0.00000 -0.00039 -0.00039 1.83184 A2 1.83223 -0.00010 0.00000 -0.00039 -0.00039 1.83184 D1 0.26180 0.00494 0.00000 0.00000 -0.00000 0.26180 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.000786 0.001800 YES RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-5.647022D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4602 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.979 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 104.9789 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 15.0 -DE/DX = 0.0049 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00538330 RMS(Int)= 0.00004175 Iteration 2 RMS(Cart)= 0.00004293 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.076650 -0.046298 0.060932 2 8 0 0.013076 0.062130 1.020791 3 8 0 1.384691 -0.062130 1.505730 4 1 0 1.938552 0.046298 0.719214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968053 0.000000 3 O 1.949016 1.460114 0.000000 4 H 1.977014 1.949014 0.968053 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.9723058 26.5714408 24.5145916 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5530723303 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.09D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000255 0.007694 -0.000678 Rot= 0.999998 -0.000628 0.000000 0.001777 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594689987 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000311771 -0.002932975 0.000281034 2 8 0.000515238 0.003933090 -0.000209346 3 8 -0.000269393 -0.003933343 -0.000486564 4 1 0.000065927 0.002933229 0.000414876 ------------------------------------------------------------------- Cartesian Forces: Max 0.003933343 RMS 0.002023154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005235412 RMS 0.002138997 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 17 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.26752516D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050236 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82936 0.00003 0.00000 0.00004 0.00004 1.82939 R2 2.75922 -0.00013 0.00000 -0.00027 -0.00027 2.75895 R3 1.82936 0.00003 0.00000 0.00004 0.00004 1.82940 A1 1.83184 -0.00011 0.00000 -0.00041 -0.00041 1.83143 A2 1.83184 -0.00011 0.00000 -0.00041 -0.00041 1.83143 D1 0.27925 0.00524 0.00000 0.00000 0.00000 0.27925 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.000832 0.001800 YES RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-6.337626D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9681 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4601 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9681 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.9567 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 104.9566 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 16.0 -DE/DX = 0.0052 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00539373 RMS(Int)= 0.00004174 Iteration 2 RMS(Cart)= 0.00004281 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.075991 -0.049178 0.061256 2 8 0 0.013637 0.065970 1.020432 3 8 0 1.384480 -0.065970 1.505099 4 1 0 1.938861 0.049178 0.719880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968074 0.000000 3 O 1.948617 1.459973 0.000000 4 H 1.978319 1.948616 0.968074 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.9262302 26.5724171 24.5244860 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5558399084 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.10D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000271 0.007683 -0.000722 Rot= 0.999998 -0.000627 -0.000000 0.001775 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594783983 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000352771 -0.003087173 0.000316282 2 8 0.000572492 0.004138119 -0.000238917 3 8 -0.000295319 -0.004138417 -0.000545522 4 1 0.000075597 0.003087471 0.000468157 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138417 RMS 0.002131757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005519718 RMS 0.002255156 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 18 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.40953966D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052905 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82939 0.00003 0.00000 0.00004 0.00004 1.82944 R2 2.75895 -0.00014 0.00000 -0.00028 -0.00028 2.75867 R3 1.82940 0.00003 0.00000 0.00004 0.00004 1.82944 A1 1.83143 -0.00011 0.00000 -0.00043 -0.00043 1.83099 A2 1.83143 -0.00011 0.00000 -0.00043 -0.00043 1.83099 D1 0.29671 0.00552 0.00000 0.00000 0.00000 0.29671 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.000875 0.001800 YES RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-7.047698D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9681 -DE/DX = 0.0 ! ! R2 R(2,3) 1.46 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9681 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.9331 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 104.933 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 17.0 -DE/DX = 0.0055 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00540473 RMS(Int)= 0.00004172 Iteration 2 RMS(Cart)= 0.00004268 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.075290 -0.052055 0.061598 2 8 0 0.014231 0.069802 1.020051 3 8 0 1.384257 -0.069802 1.504430 4 1 0 1.939191 0.052055 0.720587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968096 0.000000 3 O 1.948197 1.459824 0.000000 4 H 1.979705 1.948196 0.968096 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.8778445 26.5734228 24.5349553 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5587612463 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.11D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000286 0.007670 -0.000767 Rot= 0.999998 -0.000626 0.000000 0.001772 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594882896 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000395652 -0.003236605 0.000353207 2 8 0.000631779 0.004336496 -0.000270063 3 8 -0.000321885 -0.004336822 -0.000607051 4 1 0.000085757 0.003236932 0.000523907 ------------------------------------------------------------------- Cartesian Forces: Max 0.004336822 RMS 0.002237444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005797042 RMS 0.002368461 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 19 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.55479804D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055488 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82944 0.00003 0.00000 0.00004 0.00004 1.82948 R2 2.75867 -0.00014 0.00000 -0.00030 -0.00030 2.75837 R3 1.82944 0.00003 0.00000 0.00004 0.00004 1.82948 A1 1.83099 -0.00012 0.00000 -0.00046 -0.00046 1.83054 A2 1.83099 -0.00012 0.00000 -0.00046 -0.00046 1.83054 D1 0.31416 0.00580 0.00000 0.00000 0.00000 0.31416 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.000918 0.001800 YES RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-7.773990D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9681 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4598 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9681 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.9082 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 104.9081 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 18.0 -DE/DX = 0.0058 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00541630 RMS(Int)= 0.00004170 Iteration 2 RMS(Cart)= 0.00004255 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.074547 -0.054930 0.061961 2 8 0 0.014857 0.073625 1.019648 3 8 0 1.384023 -0.073626 1.503722 4 1 0 1.939541 0.054930 0.721336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968119 0.000000 3 O 1.947756 1.459667 0.000000 4 H 1.981173 1.947754 0.968119 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.8272717 26.5744485 24.5459919 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5618321887 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.12D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000302 0.007657 -0.000812 Rot= 0.999998 -0.000625 -0.000000 0.001769 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594986600 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000440334 -0.003381114 0.000391672 2 8 0.000692985 0.004528016 -0.000302728 3 8 -0.000348947 -0.004528358 -0.000670918 4 1 0.000096296 0.003381456 0.000581974 ------------------------------------------------------------------- Cartesian Forces: Max 0.004528358 RMS 0.002340124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006067157 RMS 0.002478820 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 20 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.70252155D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057984 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82948 0.00003 0.00000 0.00005 0.00005 1.82953 R2 2.75837 -0.00015 0.00000 -0.00031 -0.00031 2.75806 R3 1.82948 0.00003 0.00000 0.00005 0.00005 1.82953 A1 1.83054 -0.00013 0.00000 -0.00048 -0.00048 1.83006 A2 1.83054 -0.00013 0.00000 -0.00048 -0.00048 1.83006 D1 0.33161 0.00607 0.00000 0.00000 0.00000 0.33161 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.000958 0.001800 YES RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-8.512608D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9681 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4597 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9681 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.8821 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 104.882 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 19.0 -DE/DX = 0.0061 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00542841 RMS(Int)= 0.00004168 Iteration 2 RMS(Cart)= 0.00004241 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.073762 -0.057801 0.062342 2 8 0 0.015516 0.077440 1.019222 3 8 0 1.383778 -0.077440 1.502977 4 1 0 1.939912 0.057801 0.722126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968143 0.000000 3 O 1.947295 1.459502 0.000000 4 H 1.982724 1.947293 0.968144 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.7746308 26.5754838 24.5575866 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5650478126 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.13D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000318 0.007643 -0.000856 Rot= 0.999998 -0.000624 -0.000000 0.001765 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.595094969 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000486650 -0.003520562 0.000431621 2 8 0.000755891 0.004712495 -0.000336824 3 8 -0.000376453 -0.004712835 -0.000736997 4 1 0.000107211 0.003520902 0.000642200 ------------------------------------------------------------------- Cartesian Forces: Max 0.004712835 RMS 0.002439711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006329856 RMS 0.002586149 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 21 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.85205706D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060392 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82953 0.00004 0.00000 0.00005 0.00005 1.82957 R2 2.75806 -0.00016 0.00000 -0.00032 -0.00032 2.75774 R3 1.82953 0.00004 0.00000 0.00005 0.00005 1.82957 A1 1.83006 -0.00013 0.00000 -0.00050 -0.00050 1.82956 A2 1.83006 -0.00013 0.00000 -0.00050 -0.00050 1.82956 D1 0.34907 0.00633 0.00000 0.00000 0.00000 0.34907 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.000998 0.001800 YES RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-9.260285D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9681 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4595 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9681 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.8548 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 104.8547 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 20.0 -DE/DX = 0.0063 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00544104 RMS(Int)= 0.00004167 Iteration 2 RMS(Cart)= 0.00004227 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.072934 -0.060670 0.062743 2 8 0 0.016208 0.081245 1.018773 3 8 0 1.383523 -0.081245 1.502192 4 1 0 1.940304 0.060670 0.722958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968169 0.000000 3 O 1.946813 1.459331 0.000000 4 H 1.984358 1.946811 0.968169 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.7200464 26.5765181 24.5697308 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5684033438 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.14D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000334 0.007629 -0.000901 Rot= 0.999998 -0.000623 -0.000000 0.001762 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.595207872 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000534487 -0.003654821 0.000472942 2 8 0.000820357 0.004889762 -0.000372280 3 8 -0.000404294 -0.004890084 -0.000805088 4 1 0.000118423 0.003655143 0.000704426 ------------------------------------------------------------------- Cartesian Forces: Max 0.004890084 RMS 0.002536127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006584946 RMS 0.002690368 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 22 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.00273336D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062712 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82957 0.00004 0.00000 0.00005 0.00005 1.82962 R2 2.75774 -0.00016 0.00000 -0.00034 -0.00034 2.75740 R3 1.82957 0.00004 0.00000 0.00005 0.00005 1.82962 A1 1.82956 -0.00014 0.00000 -0.00052 -0.00052 1.82905 A2 1.82956 -0.00014 0.00000 -0.00052 -0.00052 1.82905 D1 0.36652 0.00658 0.00000 0.00000 0.00000 0.36652 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.001035 0.001800 YES RMS Displacement 0.000627 0.001200 YES Predicted change in Energy=-1.001367D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9682 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4593 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9682 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.8263 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 104.8262 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 21.0 -DE/DX = 0.0066 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00545419 RMS(Int)= 0.00004164 Iteration 2 RMS(Cart)= 0.00004211 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.072063 -0.063535 0.063163 2 8 0 0.016932 0.085040 1.018301 3 8 0 1.383256 -0.085040 1.501370 4 1 0 1.940717 0.063535 0.723832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968196 0.000000 3 O 1.946312 1.459152 0.000000 4 H 1.986077 1.946310 0.968196 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.6636446 26.5775408 24.5824151 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5718938951 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.15D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000350 0.007613 -0.000946 Rot= 0.999998 -0.000622 -0.000000 0.001758 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.595325175 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000583690 -0.003783777 0.000515557 2 8 0.000886177 0.005059671 -0.000409014 3 8 -0.000432394 -0.005059957 -0.000875036 4 1 0.000129907 0.003784063 0.000768492 ------------------------------------------------------------------- Cartesian Forces: Max 0.005059957 RMS 0.002629302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006832249 RMS 0.002791405 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 23 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.15385613D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064943 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82962 0.00004 0.00000 0.00005 0.00005 1.82968 R2 2.75740 -0.00017 0.00000 -0.00035 -0.00035 2.75705 R3 1.82962 0.00004 0.00000 0.00005 0.00005 1.82968 A1 1.82905 -0.00014 0.00000 -0.00054 -0.00054 1.82851 A2 1.82905 -0.00014 0.00000 -0.00054 -0.00054 1.82851 D1 0.38397 0.00683 0.00000 0.00000 -0.00000 0.38397 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.001072 0.001800 YES RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-1.076928D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9682 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4592 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9682 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.7967 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 104.7966 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 22.0 -DE/DX = 0.0068 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00546781 RMS(Int)= 0.00004162 Iteration 2 RMS(Cart)= 0.00004196 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.071148 -0.066396 0.063602 2 8 0 0.017688 0.088825 1.017806 3 8 0 1.382980 -0.088825 1.500510 4 1 0 1.941153 0.066396 0.724749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968223 0.000000 3 O 1.945793 1.458967 0.000000 4 H 1.987880 1.945791 0.968223 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.6055533 26.5785409 24.5956301 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5755143645 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.16D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000366 0.007596 -0.000992 Rot= 0.999998 -0.000620 -0.000000 0.001755 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.595446740 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000634128 -0.003907325 0.000559360 2 8 0.000953184 0.005222087 -0.000446946 3 8 -0.000460656 -0.005222322 -0.000946649 4 1 0.000141600 0.003907561 0.000834235 ------------------------------------------------------------------- Cartesian Forces: Max 0.005222322 RMS 0.002719172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007071600 RMS 0.002889193 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 24 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.30477712D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00067085 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82968 0.00004 0.00000 0.00005 0.00005 1.82973 R2 2.75705 -0.00018 0.00000 -0.00036 -0.00036 2.75668 R3 1.82968 0.00004 0.00000 0.00005 0.00005 1.82973 A1 1.82851 -0.00015 0.00000 -0.00055 -0.00055 1.82796 A2 1.82851 -0.00015 0.00000 -0.00055 -0.00055 1.82796 D1 0.40143 0.00707 0.00000 0.00000 0.00000 0.40143 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.001106 0.001800 YES RMS Displacement 0.000671 0.001200 YES Predicted change in Energy=-1.152389D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9682 -DE/DX = 0.0 ! ! R2 R(2,3) 1.459 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9682 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.7661 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 104.7659 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 23.0 -DE/DX = 0.0071 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00548191 RMS(Int)= 0.00004160 Iteration 2 RMS(Cart)= 0.00004179 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.070189 -0.069254 0.064060 2 8 0 0.018476 0.092598 1.017287 3 8 0 1.382693 -0.092598 1.499611 4 1 0 1.941610 0.069254 0.725708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968252 0.000000 3 O 1.945255 1.458775 0.000000 4 H 1.989769 1.945253 0.968251 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.5459024 26.5795071 24.6093657 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5792595630 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.17D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000382 0.007578 -0.001037 Rot= 0.999998 -0.000619 -0.000000 0.001750 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.595572426 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000685652 -0.004025374 0.000604257 2 8 0.001021188 0.005376894 -0.000485991 3 8 -0.000488999 -0.005377063 -0.001019757 4 1 0.000153464 0.004025543 0.000901491 ------------------------------------------------------------------- Cartesian Forces: Max 0.005377063 RMS 0.002805678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007302849 RMS 0.002983669 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 25 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.45483811D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069137 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82973 0.00004 0.00000 0.00006 0.00006 1.82979 R2 2.75668 -0.00018 0.00000 -0.00037 -0.00037 2.75631 R3 1.82973 0.00004 0.00000 0.00006 0.00006 1.82979 A1 1.82796 -0.00015 0.00000 -0.00057 -0.00057 1.82739 A2 1.82796 -0.00015 0.00000 -0.00057 -0.00057 1.82738 D1 0.41888 0.00730 0.00000 0.00000 -0.00000 0.41888 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.001139 0.001800 YES RMS Displacement 0.000691 0.001200 YES Predicted change in Energy=-1.227419D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9683 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4588 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9683 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.7343 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 104.7342 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 24.0 -DE/DX = 0.0073 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00549645 RMS(Int)= 0.00004158 Iteration 2 RMS(Cart)= 0.00004162 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.069186 -0.072108 0.064538 2 8 0 0.019295 0.096360 1.016745 3 8 0 1.382397 -0.096360 1.498675 4 1 0 1.942091 0.072108 0.726710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968281 0.000000 3 O 1.944701 1.458577 0.000000 4 H 1.991743 1.944698 0.968281 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.4848226 26.5804280 24.6236117 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5831241475 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.19D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000398 0.007560 -0.001082 Rot= 0.999998 -0.000617 -0.000000 0.001746 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.595702093 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000738123 -0.004137840 0.000650142 2 8 0.001090010 0.005523991 -0.000526063 3 8 -0.000517333 -0.005524083 -0.001094171 4 1 0.000165446 0.004137932 0.000970092 ------------------------------------------------------------------- Cartesian Forces: Max 0.005524083 RMS 0.002888769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007525855 RMS 0.003074778 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 26 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.60340438D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071098 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82979 0.00004 0.00000 0.00006 0.00006 1.82984 R2 2.75631 -0.00019 0.00000 -0.00039 -0.00039 2.75593 R3 1.82979 0.00004 0.00000 0.00006 0.00006 1.82984 A1 1.82739 -0.00016 0.00000 -0.00059 -0.00059 1.82680 A2 1.82738 -0.00016 0.00000 -0.00059 -0.00059 1.82680 D1 0.43633 0.00753 0.00000 0.00000 0.00000 0.43633 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.001171 0.001800 YES RMS Displacement 0.000711 0.001200 YES Predicted change in Energy=-1.301702D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9683 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4586 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9683 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.7016 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 104.7014 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 25.0 -DE/DX = 0.0075 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00551142 RMS(Int)= 0.00004156 Iteration 2 RMS(Cart)= 0.00004144 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.068139 -0.074957 0.065034 2 8 0 0.020145 0.100109 1.016178 3 8 0 1.382092 -0.100109 1.497700 4 1 0 1.942593 0.074957 0.727754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968311 0.000000 3 O 1.944129 1.458373 0.000000 4 H 1.993804 1.944127 0.968311 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.4224451 26.5812917 24.6383576 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5871026487 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.20D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000414 0.007540 -0.001128 Rot= 0.999998 -0.000616 -0.000000 0.001742 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.595835593 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000791393 -0.004244651 0.000696912 2 8 0.001159464 0.005663290 -0.000567073 3 8 -0.000545574 -0.005663297 -0.001169711 4 1 0.000177503 0.004244658 0.001039872 ------------------------------------------------------------------- Cartesian Forces: Max 0.005663297 RMS 0.002968397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007740489 RMS 0.003162465 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 27 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.74985288D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072968 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82984 0.00004 0.00000 0.00006 0.00006 1.82990 R2 2.75593 -0.00019 0.00000 -0.00040 -0.00040 2.75553 R3 1.82984 0.00004 0.00000 0.00006 0.00006 1.82990 A1 1.82680 -0.00016 0.00000 -0.00061 -0.00061 1.82619 A2 1.82680 -0.00016 0.00000 -0.00061 -0.00061 1.82619 D1 0.45379 0.00774 0.00000 0.00000 -0.00000 0.45379 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.001201 0.001800 YES RMS Displacement 0.000730 0.001200 YES Predicted change in Energy=-1.374926D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9683 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4584 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9683 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.6678 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 104.6677 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 26.0 -DE/DX = 0.0077 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00552680 RMS(Int)= 0.00004153 Iteration 2 RMS(Cart)= 0.00004126 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.067046 -0.077802 0.065549 2 8 0 0.021026 0.103846 1.015588 3 8 0 1.381778 -0.103846 1.496687 4 1 0 1.943119 0.077802 0.728842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968342 0.000000 3 O 1.943542 1.458163 0.000000 4 H 1.995951 1.943539 0.968342 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.3589012 26.5820865 24.6535925 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5911894550 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.21D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000430 0.007520 -0.001173 Rot= 0.999998 -0.000614 -0.000000 0.001737 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.595972780 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000845317 -0.004345742 0.000744458 2 8 0.001229368 0.005794717 -0.000608930 3 8 -0.000573636 -0.005794639 -0.001246190 4 1 0.000189585 0.004345663 0.001110662 ------------------------------------------------------------------- Cartesian Forces: Max 0.005794717 RMS 0.003044521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007946632 RMS 0.003246683 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 28 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.89357957D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074745 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82990 0.00004 0.00000 0.00006 0.00006 1.82996 R2 2.75553 -0.00020 0.00000 -0.00041 -0.00041 2.75512 R3 1.82990 0.00004 0.00000 0.00006 0.00006 1.82996 A1 1.82619 -0.00016 0.00000 -0.00062 -0.00062 1.82557 A2 1.82619 -0.00016 0.00000 -0.00062 -0.00062 1.82557 D1 0.47124 0.00795 0.00000 0.00000 -0.00000 0.47124 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.001229 0.001800 YES RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-1.446790D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9683 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4582 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9683 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.6332 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 104.633 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 27.0 -DE/DX = 0.0079 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00554256 RMS(Int)= 0.00004151 Iteration 2 RMS(Cart)= 0.00004107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.065908 -0.080643 0.066084 2 8 0 0.021937 0.107570 1.014973 3 8 0 1.381456 -0.107570 1.495636 4 1 0 1.943668 0.080643 0.729973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968374 0.000000 3 O 1.942939 1.457949 0.000000 4 H 1.998185 1.942936 0.968374 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.2943220 26.5828003 24.6693052 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5953788311 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.22D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000446 0.007498 -0.001219 Rot= 0.999998 -0.000612 -0.000000 0.001732 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.596113504 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000899752 -0.004441058 0.000792674 2 8 0.001299540 0.005918213 -0.000651543 3 8 -0.000601434 -0.005918053 -0.001323425 4 1 0.000201645 0.004440898 0.001182294 ------------------------------------------------------------------- Cartesian Forces: Max 0.005918213 RMS 0.003117104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008144176 RMS 0.003327386 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 29 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.03400045D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00076430 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82996 0.00005 0.00000 0.00006 0.00006 1.83002 R2 2.75512 -0.00020 0.00000 -0.00042 -0.00042 2.75471 R3 1.82996 0.00005 0.00000 0.00006 0.00006 1.83002 A1 1.82557 -0.00017 0.00000 -0.00064 -0.00064 1.82494 A2 1.82557 -0.00017 0.00000 -0.00064 -0.00064 1.82493 D1 0.48869 0.00814 0.00000 0.00000 0.00000 0.48869 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.001256 0.001800 YES RMS Displacement 0.000764 0.001200 YES Predicted change in Energy=-1.517000D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9684 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4579 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9684 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.5976 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 104.5974 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 28.0 -DE/DX = 0.0081 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00555868 RMS(Int)= 0.00004149 Iteration 2 RMS(Cart)= 0.00004087 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.064725 -0.083479 0.066637 2 8 0 0.022878 0.111280 1.014334 3 8 0 1.381125 -0.111280 1.494548 4 1 0 1.944241 0.083479 0.731147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968407 0.000000 3 O 1.942321 1.457729 0.000000 4 H 2.000507 1.942319 0.968406 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.2288386 26.5834209 24.6854841 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5996649199 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.23D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000462 0.007475 -0.001265 Rot= 0.999998 -0.000610 -0.000000 0.001727 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.596257614 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000954551 -0.004530555 0.000841453 2 8 0.001369798 0.006033731 -0.000694821 3 8 -0.000628883 -0.006033498 -0.001401232 4 1 0.000213636 0.004530322 0.001254600 ------------------------------------------------------------------- Cartesian Forces: Max 0.006033731 RMS 0.003186112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008333019 RMS 0.003404535 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 30 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.17055640D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00078021 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83002 0.00005 0.00000 0.00006 0.00006 1.83009 R2 2.75471 -0.00021 0.00000 -0.00042 -0.00042 2.75428 R3 1.83002 0.00005 0.00000 0.00006 0.00006 1.83008 A1 1.82494 -0.00017 0.00000 -0.00065 -0.00065 1.82429 A2 1.82493 -0.00017 0.00000 -0.00065 -0.00065 1.82428 D1 0.50615 0.00833 0.00000 0.00000 0.00000 0.50615 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.001281 0.001800 YES RMS Displacement 0.000780 0.001200 YES Predicted change in Energy=-1.585278D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9684 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4577 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9684 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.5611 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 104.561 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 29.0 -DE/DX = 0.0083 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00557514 RMS(Int)= 0.00004146 Iteration 2 RMS(Cart)= 0.00004067 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.063496 -0.086310 0.067210 2 8 0 0.023849 0.114975 1.013671 3 8 0 1.380787 -0.114975 1.493421 4 1 0 1.944837 0.086310 0.732365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968440 0.000000 3 O 1.941689 1.457505 0.000000 4 H 2.002916 1.941688 0.968439 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.1625827 26.5839360 24.7021176 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6040417737 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.24D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000478 0.007452 -0.001311 Rot= 0.999998 -0.000609 -0.000000 0.001721 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.596404957 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001009572 -0.004614196 0.000890687 2 8 0.001439963 0.006141237 -0.000738669 3 8 -0.000655900 -0.006140947 -0.001479427 4 1 0.000225510 0.004613905 0.001327409 ------------------------------------------------------------------- Cartesian Forces: Max 0.006141237 RMS 0.003251518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008513071 RMS 0.003478090 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 31 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.30271738D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00079519 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83009 0.00005 0.00000 0.00006 0.00006 1.83015 R2 2.75428 -0.00021 0.00000 -0.00043 -0.00043 2.75385 R3 1.83008 0.00005 0.00000 0.00006 0.00006 1.83015 A1 1.82429 -0.00018 0.00000 -0.00066 -0.00066 1.82362 A2 1.82428 -0.00018 0.00000 -0.00066 -0.00066 1.82362 D1 0.52360 0.00851 0.00000 0.00000 0.00000 0.52360 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.001305 0.001800 YES RMS Displacement 0.000795 0.001200 YES Predicted change in Energy=-1.651359D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9684 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4575 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9684 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.5238 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 104.5237 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 30.0 -DE/DX = 0.0085 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00559192 RMS(Int)= 0.00004143 Iteration 2 RMS(Cart)= 0.00004046 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.062220 -0.089135 0.067801 2 8 0 0.024849 0.118656 1.012982 3 8 0 1.380442 -0.118656 1.492257 4 1 0 1.945457 0.089135 0.733626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968473 0.000000 3 O 1.941044 1.457276 0.000000 4 H 2.005414 1.941043 0.968473 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.0956861 26.5843332 24.7191935 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6085033686 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.25D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000494 0.007427 -0.001357 Rot= 0.999998 -0.000607 -0.000000 0.001715 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.596555379 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001064671 -0.004691952 0.000940270 2 8 0.001509855 0.006240711 -0.000782995 3 8 -0.000682402 -0.006240381 -0.001557828 4 1 0.000237217 0.004691623 0.001400553 ------------------------------------------------------------------- Cartesian Forces: Max 0.006240711 RMS 0.003313297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008684249 RMS 0.003548020 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 32 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.42998279D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080923 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83015 0.00005 0.00000 0.00006 0.00006 1.83021 R2 2.75385 -0.00021 0.00000 -0.00044 -0.00044 2.75341 R3 1.83015 0.00005 0.00000 0.00006 0.00006 1.83021 A1 1.82362 -0.00018 0.00000 -0.00068 -0.00068 1.82294 A2 1.82362 -0.00018 0.00000 -0.00068 -0.00068 1.82294 D1 0.54105 0.00868 0.00000 0.00000 0.00000 0.54105 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.001327 0.001800 YES RMS Displacement 0.000809 0.001200 YES Predicted change in Energy=-1.714991D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9685 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4573 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9685 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.4858 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 104.4856 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 31.0 -DE/DX = 0.0087 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00560900 RMS(Int)= 0.00004141 Iteration 2 RMS(Cart)= 0.00004025 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.060899 -0.091955 0.068412 2 8 0 0.025878 0.122321 1.012268 3 8 0 1.380090 -0.122321 1.491055 4 1 0 1.946102 0.091955 0.734932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968507 0.000000 3 O 1.940387 1.457044 0.000000 4 H 2.007999 1.940386 0.968507 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.0282818 26.5846001 24.7366997 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6130436171 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.26D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000510 0.007401 -0.001403 Rot= 0.999998 -0.000604 -0.000000 0.001710 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.596708722 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001119706 -0.004763805 0.000990097 2 8 0.001579299 0.006332143 -0.000827706 3 8 -0.000708306 -0.006331798 -0.001636254 4 1 0.000248713 0.004763460 0.001473863 ------------------------------------------------------------------- Cartesian Forces: Max 0.006332143 RMS 0.003371431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008846478 RMS 0.003614292 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 33 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.55189315D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00082234 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83021 0.00005 0.00000 0.00006 0.00006 1.83028 R2 2.75341 -0.00022 0.00000 -0.00045 -0.00045 2.75297 R3 1.83021 0.00005 0.00000 0.00007 0.00007 1.83028 A1 1.82294 -0.00018 0.00000 -0.00069 -0.00069 1.82225 A2 1.82294 -0.00018 0.00000 -0.00069 -0.00069 1.82225 D1 0.55851 0.00885 0.00000 0.00000 -0.00000 0.55851 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000154 0.000300 YES Maximum Displacement 0.001347 0.001800 YES RMS Displacement 0.000822 0.001200 YES Predicted change in Energy=-1.775947D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9685 -DE/DX = 0.0 ! ! R2 R(2,3) 1.457 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9685 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.4469 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 104.4468 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 32.0 -DE/DX = 0.0088 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00562636 RMS(Int)= 0.00004138 Iteration 2 RMS(Cart)= 0.00004003 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.059531 -0.094769 0.069041 2 8 0 0.026936 0.125970 1.011529 3 8 0 1.379732 -0.125970 1.489815 4 1 0 1.946770 0.094769 0.736281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968541 0.000000 3 O 1.939717 1.456807 0.000000 4 H 2.010673 1.939716 0.968541 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.9605026 26.5847243 24.7546237 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6176563795 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.27D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000526 0.007374 -0.001450 Rot= 0.999998 -0.000602 -0.000000 0.001703 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.596864831 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001174536 -0.004829744 0.001040063 2 8 0.001648119 0.006415538 -0.000872706 3 8 -0.000733533 -0.006415203 -0.001714525 4 1 0.000259950 0.004829409 0.001547168 ------------------------------------------------------------------- Cartesian Forces: Max 0.006415538 RMS 0.003425903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008999690 RMS 0.003676881 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 34 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.66803660D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00083453 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83028 0.00005 0.00000 0.00007 0.00007 1.83034 R2 2.75297 -0.00022 0.00000 -0.00045 -0.00045 2.75251 R3 1.83028 0.00005 0.00000 0.00007 0.00007 1.83034 A1 1.82225 -0.00019 0.00000 -0.00070 -0.00070 1.82155 A2 1.82225 -0.00019 0.00000 -0.00070 -0.00070 1.82155 D1 0.57596 0.00900 0.00000 0.00000 0.00000 0.57596 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000156 0.000300 YES Maximum Displacement 0.001366 0.001800 YES RMS Displacement 0.000835 0.001200 YES Predicted change in Energy=-1.834018D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9685 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4568 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9685 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.4073 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 104.4073 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 33.0 -DE/DX = 0.009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00564396 RMS(Int)= 0.00004136 Iteration 2 RMS(Cart)= 0.00003981 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.058116 -0.097578 0.069689 2 8 0 0.028022 0.129602 1.010765 3 8 0 1.379368 -0.129602 1.488538 4 1 0 1.947463 0.097578 0.737674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968576 0.000000 3 O 1.939036 1.456568 0.000000 4 H 2.013435 1.939036 0.968576 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.8924817 26.5846933 24.7729526 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6223354732 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.29D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000543 0.007346 -0.001496 Rot= 0.999998 -0.000600 -0.000000 0.001697 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.597023546 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001229020 -0.004889766 0.001090065 2 8 0.001716143 0.006490910 -0.000917901 3 8 -0.000758006 -0.006490613 -0.001792461 4 1 0.000270884 0.004889469 0.001620298 ------------------------------------------------------------------- Cartesian Forces: Max 0.006490910 RMS 0.003476700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009143826 RMS 0.003735760 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 35 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.77805386D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00084579 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83034 0.00005 0.00000 0.00007 0.00007 1.83041 R2 2.75251 -0.00022 0.00000 -0.00046 -0.00046 2.75206 R3 1.83034 0.00005 0.00000 0.00007 0.00007 1.83041 A1 1.82155 -0.00019 0.00000 -0.00071 -0.00071 1.82084 A2 1.82155 -0.00019 0.00000 -0.00071 -0.00071 1.82084 D1 0.59341 0.00914 0.00000 0.00000 0.00000 0.59341 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.001383 0.001800 YES RMS Displacement 0.000846 0.001200 YES Predicted change in Energy=-1.889027D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9686 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4566 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9686 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.3671 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 104.3671 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 34.0 -DE/DX = 0.0091 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00566180 RMS(Int)= 0.00004133 Iteration 2 RMS(Cart)= 0.00003958 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.056655 -0.100380 0.070357 2 8 0 0.029135 0.133218 1.009975 3 8 0 1.378998 -0.133218 1.487223 4 1 0 1.948181 0.100380 0.739112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968611 0.000000 3 O 1.938345 1.456326 0.000000 4 H 2.016286 1.938345 0.968611 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.8243511 26.5844947 24.7916736 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6270746703 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.30D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000559 0.007317 -0.001542 Rot= 0.999998 -0.000598 -0.000000 0.001690 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.597184707 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001283020 -0.004943878 0.001139996 2 8 0.001783200 0.006558287 -0.000963197 3 8 -0.000781651 -0.006558055 -0.001869882 4 1 0.000281471 0.004943645 0.001693083 ------------------------------------------------------------------- Cartesian Forces: Max 0.006558287 RMS 0.003523815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009278831 RMS 0.003790908 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 36 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.88164250D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00085615 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83041 0.00005 0.00000 0.00007 0.00007 1.83048 R2 2.75206 -0.00023 0.00000 -0.00046 -0.00046 2.75159 R3 1.83041 0.00005 0.00000 0.00007 0.00007 1.83048 A1 1.82084 -0.00019 0.00000 -0.00072 -0.00072 1.82011 A2 1.82084 -0.00019 0.00000 -0.00072 -0.00072 1.82011 D1 0.61087 0.00928 0.00000 0.00000 0.00000 0.61087 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000161 0.000300 YES Maximum Displacement 0.001399 0.001800 YES RMS Displacement 0.000856 0.001200 YES Predicted change in Energy=-1.940821D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9686 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4563 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9686 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 104.3262 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 104.3262 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 35.0 -DE/DX = 0.0093 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00567984 RMS(Int)= 0.00004130 Iteration 2 RMS(Cart)= 0.00003935 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.055146 -0.103175 0.071043 2 8 0 0.030276 0.136816 1.009159 3 8 0 1.378624 -0.136816 1.485872 4 1 0 1.948923 0.103175 0.740594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968646 0.000000 3 O 1.937644 1.456081 0.000000 4 H 2.019225 1.937644 0.968646 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.7562412 26.5841162 24.8107735 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6318677083 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.31D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000575 0.007287 -0.001589 Rot= 0.999998 -0.000595 -0.000000 0.001683 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.597348155 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001336397 -0.004992092 0.001189757 2 8 0.001849122 0.006617707 -0.001008500 3 8 -0.000804398 -0.006617565 -0.001946608 4 1 0.000291673 0.004991949 0.001765351 ------------------------------------------------------------------- Cartesian Forces: Max 0.006617707 RMS 0.003567240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009404658 RMS 0.003842306 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 37 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.97854680D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00086562 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83048 0.00005 0.00000 0.00007 0.00007 1.83054 R2 2.75159 -0.00023 0.00000 -0.00047 -0.00047 2.75113 R3 1.83048 0.00005 0.00000 0.00007 0.00007 1.83054 A1 1.82011 -0.00019 0.00000 -0.00073 -0.00073 1.81938 A2 1.82011 -0.00019 0.00000 -0.00073 -0.00073 1.81938 D1 0.62832 0.00940 0.00000 0.00000 0.00000 0.62832 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000163 0.000300 YES Maximum Displacement 0.001413 0.001800 YES RMS Displacement 0.000866 0.001200 YES Predicted change in Energy=-1.989273D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9686 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.4561 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9686 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 104.2847 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 104.2847 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 36.0 -DE/DX = 0.0094 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00569807 RMS(Int)= 0.00004128 Iteration 2 RMS(Cart)= 0.00003911 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.053591 -0.105964 0.071748 2 8 0 0.031444 0.140396 1.008316 3 8 0 1.378245 -0.140395 1.484482 4 1 0 1.949690 0.105964 0.742120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968681 0.000000 3 O 1.936934 1.455833 0.000000 4 H 2.022252 1.936934 0.968682 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.6882799 26.5835453 24.8302390 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6367082729 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.32D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000592 0.007256 -0.001636 Rot= 0.999998 -0.000593 -0.000000 0.001676 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.597513729 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001389016 -0.005034431 0.001239242 2 8 0.001913745 0.006669219 -0.001053714 3 8 -0.000826178 -0.006669187 -0.002022460 4 1 0.000301449 0.005034399 0.001836931 ------------------------------------------------------------------- Cartesian Forces: Max 0.006669219 RMS 0.003606974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009521264 RMS 0.003889937 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 38 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.06856570D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00087422 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83054 0.00005 0.00000 0.00007 0.00007 1.83061 R2 2.75113 -0.00023 0.00000 -0.00047 -0.00047 2.75066 R3 1.83054 0.00005 0.00000 0.00007 0.00007 1.83061 A1 1.81938 -0.00020 0.00000 -0.00074 -0.00074 1.81863 A2 1.81938 -0.00020 0.00000 -0.00074 -0.00074 1.81863 D1 0.64577 0.00952 0.00000 0.00000 -0.00000 0.64577 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000164 0.000300 YES Maximum Displacement 0.001426 0.001800 YES RMS Displacement 0.000874 0.001200 YES Predicted change in Energy=-2.034283D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9687 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.4558 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9687 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 104.2426 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 104.2426 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 37.0 -DE/DX = 0.0095 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00571646 RMS(Int)= 0.00004125 Iteration 2 RMS(Cart)= 0.00003887 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.051988 -0.108746 0.072472 2 8 0 0.032638 0.143957 1.007448 3 8 0 1.377862 -0.143957 1.483056 4 1 0 1.950481 0.108746 0.743691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968717 0.000000 3 O 1.936215 1.455584 0.000000 4 H 2.025367 1.936216 0.968717 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.6205919 26.5827698 24.8500564 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6415900227 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.33D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000608 0.007224 -0.001682 Rot= 0.999998 -0.000590 -0.000000 0.001668 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.597681265 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001440740 -0.005070925 0.001288351 2 8 0.001976906 0.006712883 -0.001098746 3 8 -0.000846931 -0.006712975 -0.002097259 4 1 0.000310765 0.005071017 0.001907654 ------------------------------------------------------------------- Cartesian Forces: Max 0.006712975 RMS 0.003643016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009628616 RMS 0.003933786 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 39 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.15153184D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00088196 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83061 0.00005 0.00000 0.00007 0.00007 1.83068 R2 2.75066 -0.00023 0.00000 -0.00047 -0.00047 2.75018 R3 1.83061 0.00005 0.00000 0.00007 0.00007 1.83068 A1 1.81863 -0.00020 0.00000 -0.00075 -0.00075 1.81788 A2 1.81863 -0.00020 0.00000 -0.00075 -0.00075 1.81788 D1 0.66323 0.00963 0.00000 0.00000 -0.00000 0.66323 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.001437 0.001800 YES RMS Displacement 0.000882 0.001200 YES Predicted change in Energy=-2.075766D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9687 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.4556 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9687 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 104.2 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 104.2 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 38.0 -DE/DX = 0.0096 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00573500 RMS(Int)= 0.00004122 Iteration 2 RMS(Cart)= 0.00003863 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.050338 -0.111520 0.073215 2 8 0 0.033858 0.147499 1.006552 3 8 0 1.377476 -0.147499 1.481593 4 1 0 1.951297 0.111520 0.745306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968752 0.000000 3 O 1.935489 1.455334 0.000000 4 H 2.028571 1.935489 0.968752 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.5532985 26.5817777 24.8702119 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6465065698 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.33D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000625 0.007190 -0.001729 Rot= 0.999998 -0.000587 -0.000000 0.001661 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.597850603 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001491440 -0.005101615 0.001336981 2 8 0.002038450 0.006748772 -0.001143503 3 8 -0.000866595 -0.006748991 -0.002170830 4 1 0.000319585 0.005101834 0.001977352 ------------------------------------------------------------------- Cartesian Forces: Max 0.006748991 RMS 0.003675372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009726686 RMS 0.003973842 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 40 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.22732874D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00088888 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83068 0.00005 0.00000 0.00007 0.00007 1.83074 R2 2.75018 -0.00023 0.00000 -0.00048 -0.00048 2.74971 R3 1.83068 0.00005 0.00000 0.00007 0.00007 1.83074 A1 1.81788 -0.00020 0.00000 -0.00076 -0.00076 1.81712 A2 1.81788 -0.00020 0.00000 -0.00076 -0.00076 1.81712 D1 0.68068 0.00973 0.00000 0.00000 -0.00000 0.68068 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.001447 0.001800 YES RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-2.113664D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9688 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.4553 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9688 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 104.1569 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 104.1569 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 39.0 -DE/DX = 0.0097 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00575365 RMS(Int)= 0.00004119 Iteration 2 RMS(Cart)= 0.00003838 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.048641 -0.114288 0.073978 2 8 0 0.035103 0.151021 1.005630 3 8 0 1.377087 -0.151021 1.480093 4 1 0 1.952138 0.114287 0.746965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968787 0.000000 3 O 1.934755 1.455082 0.000000 4 H 2.031861 1.934756 0.968787 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.4865173 26.5805568 24.8906918 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6514515088 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.34D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000641 0.007156 -0.001776 Rot= 0.999998 -0.000584 -0.000000 0.001653 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.598021578 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001540986 -0.005126549 0.001385031 2 8 0.002098224 0.006776970 -0.001187892 3 8 -0.000885116 -0.006777308 -0.002243000 4 1 0.000327878 0.005126888 0.002045860 ------------------------------------------------------------------- Cartesian Forces: Max 0.006777308 RMS 0.003704050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009815457 RMS 0.004010100 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 41 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.29586927D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00089497 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83074 0.00005 0.00000 0.00007 0.00007 1.83081 R2 2.74971 -0.00024 0.00000 -0.00048 -0.00048 2.74923 R3 1.83074 0.00005 0.00000 0.00007 0.00007 1.83081 A1 1.81712 -0.00020 0.00000 -0.00077 -0.00077 1.81635 A2 1.81712 -0.00020 0.00000 -0.00077 -0.00077 1.81635 D1 0.69813 0.00982 0.00000 0.00000 0.00000 0.69813 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000169 0.000300 YES Maximum Displacement 0.001456 0.001800 YES RMS Displacement 0.000895 0.001200 YES Predicted change in Energy=-2.147935D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9688 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.4551 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9688 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 104.1133 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 104.1133 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 40.0 -DE/DX = 0.0098 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00577240 RMS(Int)= 0.00004117 Iteration 2 RMS(Cart)= 0.00003813 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.046897 -0.117047 0.074759 2 8 0 0.036374 0.154523 1.004682 3 8 0 1.376695 -0.154523 1.478557 4 1 0 1.953003 0.117047 0.748669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968822 0.000000 3 O 1.934015 1.454830 0.000000 4 H 2.035238 1.934015 0.968822 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.4203615 26.5790954 24.9114817 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6564184091 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.35D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000658 0.007120 -0.001822 Rot= 0.999998 -0.000581 -0.000000 0.001645 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.598194029 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001589253 -0.005145787 0.001432399 2 8 0.002156083 0.006797572 -0.001231819 3 8 -0.000902443 -0.006798012 -0.002313597 4 1 0.000335613 0.005146227 0.002113017 ------------------------------------------------------------------- Cartesian Forces: Max 0.006798012 RMS 0.003729063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009894923 RMS 0.004042555 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 42 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.35711326D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090028 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83081 0.00005 0.00000 0.00007 0.00007 1.83087 R2 2.74923 -0.00024 0.00000 -0.00048 -0.00048 2.74875 R3 1.83081 0.00005 0.00000 0.00007 0.00007 1.83087 A1 1.81635 -0.00020 0.00000 -0.00078 -0.00078 1.81558 A2 1.81635 -0.00020 0.00000 -0.00078 -0.00078 1.81558 D1 0.71558 0.00989 0.00000 0.00000 -0.00000 0.71558 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.001463 0.001800 YES RMS Displacement 0.000900 0.001200 YES Predicted change in Energy=-2.178557D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9688 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.4548 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9688 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 104.0693 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 104.0693 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 41.0 -DE/DX = 0.0099 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00579123 RMS(Int)= 0.00004114 Iteration 2 RMS(Cart)= 0.00003788 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.045106 -0.119798 0.075560 2 8 0 0.037668 0.158004 1.003705 3 8 0 1.376302 -0.158004 1.476984 4 1 0 1.953893 0.119798 0.750418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968857 0.000000 3 O 1.933270 1.454577 0.000000 4 H 2.038702 1.933269 0.968857 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.3549399 26.5773817 24.9325676 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6614008242 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.36D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000674 0.007083 -0.001869 Rot= 0.999998 -0.000578 0.000000 0.001636 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.598367790 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001636119 -0.005159395 0.001478985 2 8 0.002211884 0.006810686 -0.001275193 3 8 -0.000918527 -0.006811199 -0.002382459 4 1 0.000342762 0.005159908 0.002178666 ------------------------------------------------------------------- Cartesian Forces: Max 0.006811199 RMS 0.003750429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009965088 RMS 0.004071211 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 43 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.41105348D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090481 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83087 0.00005 0.00000 0.00007 0.00007 1.83094 R2 2.74875 -0.00024 0.00000 -0.00048 -0.00048 2.74827 R3 1.83087 0.00005 0.00000 0.00006 0.00006 1.83094 A1 1.81558 -0.00021 0.00000 -0.00078 -0.00078 1.81479 A2 1.81558 -0.00021 0.00000 -0.00078 -0.00078 1.81479 D1 0.73304 0.00997 0.00000 0.00000 -0.00000 0.73304 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000171 0.000300 YES Maximum Displacement 0.001469 0.001800 YES RMS Displacement 0.000905 0.001200 YES Predicted change in Energy=-2.205527D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.4546 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9689 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.0248 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 104.0248 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 42.0 -DE/DX = 0.01 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00581012 RMS(Int)= 0.00004111 Iteration 2 RMS(Cart)= 0.00003762 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.043268 -0.122541 0.076380 2 8 0 0.038987 0.161464 1.002702 3 8 0 1.375907 -0.161464 1.475375 4 1 0 1.954807 0.122541 0.752211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968891 0.000000 3 O 1.932519 1.454324 0.000000 4 H 2.042252 1.932518 0.968891 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.2903564 26.5754044 24.9539349 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6663922993 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.37D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000690 0.007045 -0.001916 Rot= 0.999999 -0.000575 0.000000 0.001627 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.598542701 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001681467 -0.005167450 0.001524687 2 8 0.002265496 0.006816430 -0.001317919 3 8 -0.000933328 -0.006816980 -0.002449422 4 1 0.000349299 0.005168000 0.002242654 ------------------------------------------------------------------- Cartesian Forces: Max 0.006816980 RMS 0.003768171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010025972 RMS 0.004096075 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 44 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.45771786D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090859 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83094 0.00005 0.00000 0.00006 0.00006 1.83100 R2 2.74827 -0.00024 0.00000 -0.00048 -0.00048 2.74780 R3 1.83094 0.00005 0.00000 0.00006 0.00006 1.83100 A1 1.81479 -0.00021 0.00000 -0.00079 -0.00079 1.81400 A2 1.81479 -0.00021 0.00000 -0.00079 -0.00079 1.81400 D1 0.75049 0.01003 0.00000 0.00000 -0.00000 0.75049 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000171 0.000300 YES Maximum Displacement 0.001474 0.001800 YES RMS Displacement 0.000909 0.001200 YES Predicted change in Energy=-2.228859D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4543 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9689 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.98 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.9799 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 43.0 -DE/DX = 0.01 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00582905 RMS(Int)= 0.00004108 Iteration 2 RMS(Cart)= 0.00003737 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.041384 -0.125276 0.077219 2 8 0 0.040329 0.164903 1.001671 3 8 0 1.375511 -0.164903 1.473729 4 1 0 1.955745 0.125276 0.754048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968925 0.000000 3 O 1.931763 1.454071 0.000000 4 H 2.045887 1.931762 0.968925 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.2267092 26.5731521 24.9755692 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6713863744 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.38D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000707 0.007007 -0.001963 Rot= 0.999999 -0.000572 0.000000 0.001618 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.598718598 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001725185 -0.005170035 0.001569403 2 8 0.002316789 0.006814932 -0.001359904 3 8 -0.000946807 -0.006815481 -0.002514334 4 1 0.000355203 0.005170584 0.002304835 ------------------------------------------------------------------- Cartesian Forces: Max 0.006815481 RMS 0.003782318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010077603 RMS 0.004117159 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 45 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.49715896D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091163 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83100 0.00005 0.00000 0.00006 0.00006 1.83107 R2 2.74780 -0.00024 0.00000 -0.00048 -0.00048 2.74732 R3 1.83100 0.00005 0.00000 0.00006 0.00006 1.83107 A1 1.81400 -0.00021 0.00000 -0.00079 -0.00079 1.81321 A2 1.81400 -0.00021 0.00000 -0.00079 -0.00079 1.81321 D1 0.76794 0.01008 0.00000 0.00000 0.00000 0.76794 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000172 0.000300 YES Maximum Displacement 0.001477 0.001800 YES RMS Displacement 0.000912 0.001200 YES Predicted change in Energy=-2.248579D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4541 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9689 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.9348 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.9347 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 44.0 -DE/DX = 0.0101 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00584799 RMS(Int)= 0.00004106 Iteration 2 RMS(Cart)= 0.00003711 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.039453 -0.128002 0.078077 2 8 0 0.041694 0.168320 1.000612 3 8 0 1.375115 -0.168320 1.472048 4 1 0 1.956707 0.128001 0.755929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968959 0.000000 3 O 1.931003 1.453819 0.000000 4 H 2.049606 1.931002 0.968958 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.1640904 26.5706140 24.9974559 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6763765908 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.39D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000723 0.006967 -0.002010 Rot= 0.999999 -0.000569 0.000000 0.001609 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.598895320 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001767146 -0.005167246 0.001613048 2 8 0.002365619 0.006806336 -0.001401054 3 8 -0.000958958 -0.006806840 -0.002577053 4 1 0.000360485 0.005167750 0.002365059 ------------------------------------------------------------------- Cartesian Forces: Max 0.006806840 RMS 0.003792904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010120025 RMS 0.004134480 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 46 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.52946517D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091397 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83107 0.00005 0.00000 0.00006 0.00006 1.83113 R2 2.74732 -0.00024 0.00000 -0.00047 -0.00047 2.74685 R3 1.83107 0.00005 0.00000 0.00006 0.00006 1.83113 A1 1.81321 -0.00021 0.00000 -0.00080 -0.00080 1.81241 A2 1.81321 -0.00021 0.00000 -0.00080 -0.00080 1.81241 D1 0.78540 0.01012 0.00000 0.00000 0.00000 0.78540 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000172 0.000300 YES Maximum Displacement 0.001480 0.001800 YES RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-2.264733D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.969 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4538 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.8893 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.8892 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 45.0 -DE/DX = 0.0101 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00586692 RMS(Int)= 0.00004103 Iteration 2 RMS(Cart)= 0.00003684 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.037475 -0.130718 0.078956 2 8 0 0.043081 0.171714 0.999525 3 8 0 1.374720 -0.171714 1.470331 4 1 0 1.957693 0.130718 0.757855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968992 0.000000 3 O 1.930240 1.453568 0.000000 4 H 2.053409 1.930239 0.968991 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.1025816 26.5677792 25.0195802 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6813563548 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.39D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000740 0.006926 -0.002057 Rot= 0.999999 -0.000566 -0.000000 0.001600 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.599072705 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001807333 -0.005159160 0.001655464 2 8 0.002411990 0.006790762 -0.001441293 3 8 -0.000969640 -0.006791206 -0.002637410 4 1 0.000364983 0.005159604 0.002423239 ------------------------------------------------------------------- Cartesian Forces: Max 0.006791206 RMS 0.003799965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010153295 RMS 0.004148063 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 47 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.55466999D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091561 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83113 0.00005 0.00000 0.00006 0.00006 1.83119 R2 2.74685 -0.00024 0.00000 -0.00047 -0.00047 2.74637 R3 1.83113 0.00005 0.00000 0.00006 0.00006 1.83119 A1 1.81241 -0.00021 0.00000 -0.00080 -0.00080 1.81161 A2 1.81241 -0.00021 0.00000 -0.00081 -0.00081 1.81160 D1 0.80285 0.01015 0.00000 0.00000 0.00000 0.80285 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.001481 0.001800 YES RMS Displacement 0.000916 0.001200 YES Predicted change in Energy=-2.277335D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.969 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4536 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.8435 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.8434 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 46.0 -DE/DX = 0.0102 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00588584 RMS(Int)= 0.00004100 Iteration 2 RMS(Cart)= 0.00003658 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.035452 -0.133426 0.079853 2 8 0 0.044490 0.175085 0.998410 3 8 0 1.374325 -0.175085 1.468578 4 1 0 1.958702 0.133426 0.759825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969024 0.000000 3 O 1.929475 1.453319 0.000000 4 H 2.057294 1.929472 0.969023 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.0422831 26.5646381 25.0419281 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6863198283 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.40D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000756 0.006884 -0.002103 Rot= 0.999999 -0.000562 0.000000 0.001590 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.599250593 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001845498 -0.005145908 0.001696675 2 8 0.002455582 0.006768400 -0.001480501 3 8 -0.000979015 -0.006768750 -0.002695351 4 1 0.000368930 0.005146258 0.002479178 ------------------------------------------------------------------- Cartesian Forces: Max 0.006768750 RMS 0.003803548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010177482 RMS 0.004157936 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 48 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.57294331D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091657 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83119 0.00005 0.00000 0.00006 0.00006 1.83125 R2 2.74637 -0.00024 0.00000 -0.00047 -0.00047 2.74591 R3 1.83119 0.00005 0.00000 0.00006 0.00006 1.83125 A1 1.81161 -0.00021 0.00000 -0.00081 -0.00081 1.81080 A2 1.81160 -0.00021 0.00000 -0.00081 -0.00081 1.81079 D1 0.82030 0.01018 0.00000 0.00000 0.00000 0.82030 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.001481 0.001800 YES RMS Displacement 0.000917 0.001200 YES Predicted change in Energy=-2.286472D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.969 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4533 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.7974 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.7972 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 47.0 -DE/DX = 0.0102 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00590471 RMS(Int)= 0.00004097 Iteration 2 RMS(Cart)= 0.00003631 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.033383 -0.136123 0.080770 2 8 0 0.045920 0.178432 0.997267 3 8 0 1.373931 -0.178432 1.466790 4 1 0 1.959734 0.136123 0.761839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969056 0.000000 3 O 1.928706 1.453071 0.000000 4 H 2.061262 1.928704 0.969055 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.9832559 26.5611800 25.0644841 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6912601274 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.41D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000772 0.006841 -0.002150 Rot= 0.999999 -0.000559 -0.000000 0.001580 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.599428827 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001881719 -0.005127572 0.001736456 2 8 0.002496546 0.006739381 -0.001518633 3 8 -0.000986873 -0.006739643 -0.002750644 4 1 0.000372046 0.005127834 0.002532821 ------------------------------------------------------------------- Cartesian Forces: Max 0.006739643 RMS 0.003803698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010192667 RMS 0.004164131 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 49 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.58444932D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091688 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83125 0.00005 0.00000 0.00006 0.00006 1.83131 R2 2.74591 -0.00024 0.00000 -0.00046 -0.00046 2.74544 R3 1.83125 0.00005 0.00000 0.00006 0.00006 1.83131 A1 1.81080 -0.00021 0.00000 -0.00081 -0.00081 1.80998 A2 1.81079 -0.00021 0.00000 -0.00081 -0.00081 1.80998 D1 0.83776 0.01019 0.00000 0.00000 -0.00000 0.83776 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.001480 0.001800 YES RMS Displacement 0.000917 0.001200 YES Predicted change in Energy=-2.292225D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9691 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4531 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9691 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.751 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.7509 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 48.0 -DE/DX = 0.0102 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00592352 RMS(Int)= 0.00004095 Iteration 2 RMS(Cart)= 0.00003605 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.031269 -0.138811 0.081707 2 8 0 0.047371 0.181756 0.996096 3 8 0 1.373539 -0.181756 1.464967 4 1 0 1.960790 0.138811 0.763897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969086 0.000000 3 O 1.927936 1.452825 0.000000 4 H 2.065310 1.927934 0.969086 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.9255886 26.5573964 25.0872344 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6961716545 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.42D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000789 0.006797 -0.002197 Rot= 0.999999 -0.000555 0.000000 0.001570 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.599607249 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001915780 -0.005104288 0.001774831 2 8 0.002534589 0.006703904 -0.001555570 3 8 -0.000993325 -0.006704069 -0.002803290 4 1 0.000374516 0.005104453 0.002584029 ------------------------------------------------------------------- Cartesian Forces: Max 0.006704069 RMS 0.003800470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010198946 RMS 0.004166688 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 50 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.58920048D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091655 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83131 0.00005 0.00000 0.00006 0.00006 1.83136 R2 2.74544 -0.00024 0.00000 -0.00046 -0.00046 2.74498 R3 1.83131 0.00005 0.00000 0.00006 0.00006 1.83136 A1 1.80998 -0.00021 0.00000 -0.00082 -0.00082 1.80917 A2 1.80998 -0.00021 0.00000 -0.00082 -0.00082 1.80917 D1 0.85521 0.01020 0.00000 0.00000 0.00000 0.85521 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.001479 0.001800 YES RMS Displacement 0.000917 0.001200 YES Predicted change in Energy=-2.294600D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9691 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4528 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9691 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.7045 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.7043 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 49.0 -DE/DX = 0.0102 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00594226 RMS(Int)= 0.00004092 Iteration 2 RMS(Cart)= 0.00003578 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.029110 -0.141489 0.082664 2 8 0 0.048842 0.185056 0.994895 3 8 0 1.373149 -0.185056 1.463109 4 1 0 1.961868 0.141489 0.765998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969116 0.000000 3 O 1.927165 1.452582 0.000000 4 H 2.069438 1.927163 0.969116 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8693513 26.5532775 25.1101641 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7010480305 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.42D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000805 0.006752 -0.002244 Rot= 0.999999 -0.000551 -0.000000 0.001560 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.599785704 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001947682 -0.005076171 0.001811664 2 8 0.002569763 0.006662135 -0.001591266 3 8 -0.000998299 -0.006662221 -0.002853103 4 1 0.000376219 0.005076257 0.002632705 ------------------------------------------------------------------- Cartesian Forces: Max 0.006662221 RMS 0.003793921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010196426 RMS 0.004165651 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 51 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.58757760D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091561 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83136 0.00005 0.00000 0.00006 0.00006 1.83142 R2 2.74498 -0.00023 0.00000 -0.00045 -0.00045 2.74453 R3 1.83136 0.00005 0.00000 0.00006 0.00006 1.83142 A1 1.80917 -0.00021 0.00000 -0.00082 -0.00082 1.80835 A2 1.80917 -0.00021 0.00000 -0.00082 -0.00082 1.80835 D1 0.87266 0.01020 0.00000 0.00000 0.00000 0.87266 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.001476 0.001800 YES RMS Displacement 0.000916 0.001200 YES Predicted change in Energy=-2.293789D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9691 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4526 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9691 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.6577 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.6575 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 50.0 -DE/DX = 0.0102 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00596090 RMS(Int)= 0.00004089 Iteration 2 RMS(Cart)= 0.00003551 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.026906 -0.144157 0.083641 2 8 0 0.050333 0.188331 0.993666 3 8 0 1.372762 -0.188331 1.461216 4 1 0 1.962968 0.144157 0.768143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969146 0.000000 3 O 1.926394 1.452342 0.000000 4 H 2.073644 1.926392 0.969145 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8146207 26.5488157 25.1332593 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7058838257 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.43D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000821 0.006706 -0.002290 Rot= 0.999999 -0.000548 -0.000000 0.001549 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.599964038 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001977342 -0.005043356 0.001846871 2 8 0.002601956 0.006614280 -0.001625617 3 8 -0.001001775 -0.006614306 -0.002900016 4 1 0.000377161 0.005043382 0.002678762 ------------------------------------------------------------------- Cartesian Forces: Max 0.006614306 RMS 0.003784113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010185228 RMS 0.004161069 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 52 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.57958220D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091407 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83142 0.00004 0.00000 0.00005 0.00005 1.83147 R2 2.74453 -0.00023 0.00000 -0.00045 -0.00045 2.74408 R3 1.83142 0.00004 0.00000 0.00005 0.00005 1.83147 A1 1.80835 -0.00021 0.00000 -0.00082 -0.00082 1.80753 A2 1.80835 -0.00021 0.00000 -0.00082 -0.00082 1.80752 D1 0.89012 0.01019 0.00000 0.00000 0.00000 0.89012 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000172 0.000300 YES Maximum Displacement 0.001472 0.001800 YES RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-2.289791D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9691 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4523 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9691 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.6107 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.6106 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 51.0 -DE/DX = 0.0102 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00597942 RMS(Int)= 0.00004087 Iteration 2 RMS(Cart)= 0.00003525 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.024658 -0.146814 0.084638 2 8 0 0.051842 0.191582 0.992409 3 8 0 1.372379 -0.191582 1.459289 4 1 0 1.964090 0.146814 0.770331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969174 0.000000 3 O 1.925622 1.452105 0.000000 4 H 2.077928 1.925620 0.969174 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7614655 26.5440024 25.1565054 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7106730592 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.43D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000838 0.006660 -0.002337 Rot= 0.999999 -0.000544 -0.000000 0.001538 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.600142102 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002004665 -0.005005984 0.001880435 2 8 0.002631083 0.006560536 -0.001658572 3 8 -0.001003806 -0.006560527 -0.002943958 4 1 0.000377389 0.005005975 0.002722095 ------------------------------------------------------------------- Cartesian Forces: Max 0.006560536 RMS 0.003771115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010165484 RMS 0.004152996 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 53 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.56570360D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091198 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83147 0.00004 0.00000 0.00005 0.00005 1.83152 R2 2.74408 -0.00023 0.00000 -0.00044 -0.00044 2.74364 R3 1.83147 0.00004 0.00000 0.00005 0.00005 1.83152 A1 1.80753 -0.00021 0.00000 -0.00082 -0.00082 1.80670 A2 1.80752 -0.00021 0.00000 -0.00082 -0.00082 1.80670 D1 0.90757 0.01017 0.00000 0.00000 -0.00000 0.90757 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000172 0.000300 YES Maximum Displacement 0.001467 0.001800 YES RMS Displacement 0.000912 0.001200 YES Predicted change in Energy=-2.282852D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9692 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4521 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9692 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.5636 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.5635 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 52.0 -DE/DX = 0.0102 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00599782 RMS(Int)= 0.00004084 Iteration 2 RMS(Cart)= 0.00003498 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.022367 -0.149460 0.085655 2 8 0 0.053370 0.194807 0.991122 3 8 0 1.371999 -0.194807 1.457328 4 1 0 1.965233 0.149460 0.772562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969201 0.000000 3 O 1.924850 1.451871 0.000000 4 H 2.082288 1.924850 0.969201 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7099566 26.5388308 25.1798889 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7154106237 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.44D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000854 0.006612 -0.002383 Rot= 0.999999 -0.000540 -0.000000 0.001527 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.600319745 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002029674 -0.004964199 0.001912189 2 8 0.002657177 0.006501121 -0.001690037 3 8 -0.001004298 -0.006501117 -0.002984778 4 1 0.000376795 0.004964195 0.002762626 ------------------------------------------------------------------- Cartesian Forces: Max 0.006501121 RMS 0.003754997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010137339 RMS 0.004141492 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 54 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.54609732D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090934 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83152 0.00004 0.00000 0.00005 0.00005 1.83157 R2 2.74364 -0.00023 0.00000 -0.00043 -0.00043 2.74320 R3 1.83152 0.00004 0.00000 0.00005 0.00005 1.83157 A1 1.80670 -0.00021 0.00000 -0.00083 -0.00083 1.80587 A2 1.80670 -0.00021 0.00000 -0.00083 -0.00083 1.80587 D1 0.92502 0.01014 0.00000 0.00000 0.00000 0.92502 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000171 0.000300 YES Maximum Displacement 0.001461 0.001800 YES RMS Displacement 0.000909 0.001200 YES Predicted change in Energy=-2.273049D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9692 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4519 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9692 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.5164 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.5163 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 53.0 -DE/DX = 0.0101 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00601608 RMS(Int)= 0.00004081 Iteration 2 RMS(Cart)= 0.00003471 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.020032 -0.152095 0.086692 2 8 0 0.054916 0.198006 0.989806 3 8 0 1.371624 -0.198006 1.455333 4 1 0 1.966397 0.152095 0.774836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969227 0.000000 3 O 1.924080 1.451641 0.000000 4 H 2.086723 1.924079 0.969227 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.6601481 26.5332934 25.2033952 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7200907357 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.45D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000870 0.006563 -0.002430 Rot= 0.999999 -0.000536 -0.000000 0.001516 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.600496824 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002052197 -0.004918160 0.001942234 2 8 0.002680046 0.006436250 -0.001719984 3 8 -0.001003390 -0.006436266 -0.003022515 4 1 0.000375541 0.004918176 0.002800265 ------------------------------------------------------------------- Cartesian Forces: Max 0.006436266 RMS 0.003735832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010100941 RMS 0.004126617 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 55 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.52127289D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090621 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83157 0.00004 0.00000 0.00005 0.00005 1.83162 R2 2.74320 -0.00023 0.00000 -0.00043 -0.00043 2.74278 R3 1.83157 0.00004 0.00000 0.00005 0.00005 1.83162 A1 1.80587 -0.00021 0.00000 -0.00083 -0.00083 1.80505 A2 1.80587 -0.00021 0.00000 -0.00083 -0.00083 1.80505 D1 0.94248 0.01010 0.00000 0.00000 0.00000 0.94248 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.001455 0.001800 YES RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-2.260636D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9692 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4516 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9692 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.469 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.469 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 54.0 -DE/DX = 0.0101 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00603417 RMS(Int)= 0.00004079 Iteration 2 RMS(Cart)= 0.00003445 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.017655 -0.154719 0.087750 2 8 0 0.056478 0.201180 0.988460 3 8 0 1.371253 -0.201180 1.453304 4 1 0 1.967582 0.154719 0.777153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969253 0.000000 3 O 1.923311 1.451415 0.000000 4 H 2.091230 1.923311 0.969253 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.6121100 26.5273845 25.2270112 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7247087601 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.45D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000886 0.006514 -0.002476 Rot= 0.999999 -0.000532 -0.000000 0.001505 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.600673193 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002072360 -0.004868024 0.001970298 2 8 0.002699863 0.006366159 -0.001748306 3 8 -0.001000924 -0.006366239 -0.003056926 4 1 0.000373421 0.004868104 0.002834935 ------------------------------------------------------------------- Cartesian Forces: Max 0.006366239 RMS 0.003713698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010056450 RMS 0.004108437 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 56 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.49158542D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090262 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83162 0.00004 0.00000 0.00005 0.00005 1.83167 R2 2.74278 -0.00022 0.00000 -0.00042 -0.00042 2.74236 R3 1.83162 0.00004 0.00000 0.00005 0.00005 1.83167 A1 1.80505 -0.00021 0.00000 -0.00083 -0.00083 1.80422 A2 1.80505 -0.00021 0.00000 -0.00083 -0.00083 1.80422 D1 0.95993 0.01006 0.00000 0.00000 0.00000 0.95993 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000169 0.000300 YES Maximum Displacement 0.001448 0.001800 YES RMS Displacement 0.000903 0.001200 YES Predicted change in Energy=-2.245793D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9693 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4514 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9693 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.4215 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.4216 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 55.0 -DE/DX = 0.0101 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00605209 RMS(Int)= 0.00004076 Iteration 2 RMS(Cart)= 0.00003418 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.015235 -0.157331 0.088828 2 8 0 0.058058 0.204327 0.987086 3 8 0 1.370889 -0.204327 1.451241 4 1 0 1.968786 0.157331 0.779512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969277 0.000000 3 O 1.922544 1.451193 0.000000 4 H 2.095810 1.922544 0.969277 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.5658724 26.5210974 25.2507223 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7292589559 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.46D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000903 0.006464 -0.002522 Rot= 0.999999 -0.000528 -0.000000 0.001493 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.600848713 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002089933 -0.004813957 0.001996578 2 8 0.002716353 0.006291069 -0.001774993 3 8 -0.000997101 -0.006291211 -0.003088152 4 1 0.000370681 0.004814098 0.002866566 ------------------------------------------------------------------- Cartesian Forces: Max 0.006291211 RMS 0.003688670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010004029 RMS 0.004087019 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 57 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.45754969D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00089863 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83167 0.00004 0.00000 0.00004 0.00004 1.83171 R2 2.74236 -0.00022 0.00000 -0.00041 -0.00041 2.74195 R3 1.83167 0.00004 0.00000 0.00004 0.00004 1.83171 A1 1.80422 -0.00021 0.00000 -0.00083 -0.00083 1.80339 A2 1.80422 -0.00021 0.00000 -0.00083 -0.00083 1.80339 D1 0.97738 0.01000 0.00000 0.00000 0.00000 0.97738 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000168 0.000300 YES Maximum Displacement 0.001440 0.001800 YES RMS Displacement 0.000899 0.001200 YES Predicted change in Energy=-2.228775D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9693 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4512 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9693 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.374 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.3741 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 56.0 -DE/DX = 0.01 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00606981 RMS(Int)= 0.00004074 Iteration 2 RMS(Cart)= 0.00003392 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.012774 -0.159931 0.089926 2 8 0 0.059654 0.207448 0.985681 3 8 0 1.370530 -0.207447 1.449145 4 1 0 1.970010 0.159931 0.781914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969300 0.000000 3 O 1.921779 1.450976 0.000000 4 H 2.100460 1.921780 0.969300 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.5214967 26.5144275 25.2745158 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7337370795 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.46D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000918 0.006413 -0.002569 Rot= 0.999999 -0.000524 -0.000000 0.001481 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.601023248 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002105091 -0.004756123 0.002020779 2 8 0.002729755 0.006211224 -0.001799952 3 8 -0.000991747 -0.006211458 -0.003115912 4 1 0.000367083 0.004756358 0.002895085 ------------------------------------------------------------------- Cartesian Forces: Max 0.006211458 RMS 0.003660832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009943852 RMS 0.004062433 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 58 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.41954564D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00089426 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83171 0.00004 0.00000 0.00004 0.00004 1.83175 R2 2.74195 -0.00022 0.00000 -0.00040 -0.00040 2.74155 R3 1.83171 0.00004 0.00000 0.00004 0.00004 1.83175 A1 1.80339 -0.00021 0.00000 -0.00083 -0.00083 1.80256 A2 1.80339 -0.00021 0.00000 -0.00083 -0.00083 1.80256 D1 0.99484 0.00994 0.00000 0.00000 0.00000 0.99484 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.001431 0.001800 YES RMS Displacement 0.000894 0.001200 YES Predicted change in Energy=-2.209773D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9693 -DE/DX = 0.0 ! ! R2 R(2,3) 1.451 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9693 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.3264 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.3265 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 57.0 -DE/DX = 0.0099 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00608734 RMS(Int)= 0.00004071 Iteration 2 RMS(Cart)= 0.00003366 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.010273 -0.162519 0.091046 2 8 0 0.061266 0.210541 0.984247 3 8 0 1.370178 -0.210541 1.447017 4 1 0 1.971253 0.162519 0.784357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969321 0.000000 3 O 1.921017 1.450764 0.000000 4 H 2.105178 1.921018 0.969321 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.4789994 26.5073690 25.2983774 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7381376454 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.47D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000935 0.006361 -0.002615 Rot= 0.999999 -0.000519 -0.000000 0.001469 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.601196661 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002117616 -0.004694705 0.002043088 2 8 0.002739809 0.006126860 -0.001823158 3 8 -0.000985072 -0.006127163 -0.003140371 4 1 0.000362878 0.004695007 0.002920440 ------------------------------------------------------------------- Cartesian Forces: Max 0.006127163 RMS 0.003630264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009876097 RMS 0.004034753 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 59 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.37814412D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00088956 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83175 0.00004 0.00000 0.00004 0.00004 1.83179 R2 2.74155 -0.00022 0.00000 -0.00039 -0.00039 2.74116 R3 1.83175 0.00004 0.00000 0.00004 0.00004 1.83179 A1 1.80256 -0.00021 0.00000 -0.00083 -0.00083 1.80172 A2 1.80256 -0.00021 0.00000 -0.00083 -0.00083 1.80173 D1 1.01229 0.00988 0.00000 0.00000 0.00000 1.01229 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.001423 0.001800 YES RMS Displacement 0.000890 0.001200 YES Predicted change in Energy=-2.189072D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9693 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4508 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9693 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.2788 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.2789 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 58.0 -DE/DX = 0.0099 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00610465 RMS(Int)= 0.00004069 Iteration 2 RMS(Cart)= 0.00003340 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.007731 -0.165095 0.092186 2 8 0 0.062893 0.213608 0.982784 3 8 0 1.369832 -0.213608 1.444856 4 1 0 1.972513 0.165094 0.786841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969342 0.000000 3 O 1.920258 1.450557 0.000000 4 H 2.109962 1.920260 0.969342 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.4384217 26.4999183 25.3222944 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7424565615 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.47D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000951 0.006309 -0.002660 Rot= 0.999999 -0.000515 -0.000000 0.001457 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.601368823 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002127663 -0.004629867 0.002063281 2 8 0.002746728 0.006038219 -0.001844560 3 8 -0.000976936 -0.006038594 -0.003161297 4 1 0.000357872 0.004630243 0.002942576 ------------------------------------------------------------------- Cartesian Forces: Max 0.006038594 RMS 0.003597054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009800954 RMS 0.004004055 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 60 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.33364709D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00088457 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83179 0.00003 0.00000 0.00004 0.00004 1.83183 R2 2.74116 -0.00021 0.00000 -0.00038 -0.00038 2.74077 R3 1.83179 0.00003 0.00000 0.00004 0.00004 1.83183 A1 1.80172 -0.00021 0.00000 -0.00083 -0.00083 1.80089 A2 1.80173 -0.00021 0.00000 -0.00083 -0.00083 1.80089 D1 1.02974 0.00980 0.00000 0.00000 0.00000 1.02974 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.001413 0.001800 YES RMS Displacement 0.000885 0.001200 YES Predicted change in Energy=-2.166824D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9693 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4506 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9693 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.2312 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.2313 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 59.0 -DE/DX = 0.0098 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00612173 RMS(Int)= 0.00004067 Iteration 2 RMS(Cart)= 0.00003315 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.005150 -0.167658 0.093347 2 8 0 0.064534 0.216648 0.981290 3 8 0 1.369494 -0.216648 1.442663 4 1 0 1.973791 0.167658 0.789367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969361 0.000000 3 O 1.919502 1.450356 0.000000 4 H 2.114812 1.919504 0.969361 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.3997759 26.4920709 25.3462530 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7466888315 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.48D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000967 0.006255 -0.002706 Rot= 0.999999 -0.000511 -0.000000 0.001445 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.601539606 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002135092 -0.004561803 0.002081455 2 8 0.002750350 0.005945549 -0.001864105 3 8 -0.000967503 -0.005945956 -0.003178805 4 1 0.000352244 0.004562211 0.002961455 ------------------------------------------------------------------- Cartesian Forces: Max 0.005945956 RMS 0.003561288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009718619 RMS 0.003970422 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 61 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.28666544D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00087932 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83183 0.00003 0.00000 0.00003 0.00003 1.83186 R2 2.74077 -0.00021 0.00000 -0.00037 -0.00037 2.74040 R3 1.83183 0.00003 0.00000 0.00003 0.00003 1.83186 A1 1.80089 -0.00021 0.00000 -0.00083 -0.00083 1.80006 A2 1.80089 -0.00021 0.00000 -0.00083 -0.00083 1.80006 D1 1.04720 0.00972 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000164 0.000300 YES Maximum Displacement 0.001404 0.001800 YES RMS Displacement 0.000879 0.001200 YES Predicted change in Energy=-2.143333D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4504 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.1835 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.1837 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 60.0 -DE/DX = 0.0097 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00613857 RMS(Int)= 0.00004064 Iteration 2 RMS(Cart)= 0.00003289 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.002530 -0.170208 0.094530 2 8 0 0.066189 0.219660 0.979767 3 8 0 1.369164 -0.219660 1.440437 4 1 0 1.975085 0.170208 0.791933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969379 0.000000 3 O 1.918750 1.450160 0.000000 4 H 2.119724 1.918752 0.969378 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.3630802 26.4838238 25.3702406 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7508304271 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.48D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000983 0.006202 -0.002752 Rot= 0.999999 -0.000506 -0.000000 0.001432 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.601708886 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002139977 -0.004490685 0.002097510 2 8 0.002750783 0.005849094 -0.001881777 3 8 -0.000956732 -0.005849506 -0.003192769 4 1 0.000345925 0.004491098 0.002977036 ------------------------------------------------------------------- Cartesian Forces: Max 0.005849506 RMS 0.003523058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009629296 RMS 0.003933935 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 62 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.23740941D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00087384 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83186 0.00003 0.00000 0.00003 0.00003 1.83189 R2 2.74040 -0.00021 0.00000 -0.00036 -0.00036 2.74005 R3 1.83186 0.00003 0.00000 0.00003 0.00003 1.83189 A1 1.80006 -0.00021 0.00000 -0.00083 -0.00083 1.79923 A2 1.80006 -0.00021 0.00000 -0.00083 -0.00083 1.79923 D1 1.06465 0.00963 0.00000 0.00000 0.00000 1.06465 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000874 0.001200 YES Predicted change in Energy=-2.118705D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4502 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.1358 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.136 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 61.0 -DE/DX = 0.0096 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00615516 RMS(Int)= 0.00004062 Iteration 2 RMS(Cart)= 0.00003264 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000127 -0.172745 0.095733 2 8 0 0.067858 0.222645 0.978214 3 8 0 1.368843 -0.222645 1.438180 4 1 0 1.976395 0.172745 0.794540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969395 0.000000 3 O 1.918002 1.449970 0.000000 4 H 2.124696 1.918004 0.969395 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.3283399 26.4751737 25.3942440 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7548768053 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.48D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000999 0.006147 -0.002797 Rot= 0.999999 -0.000502 -0.000000 0.001420 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.601876542 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002142305 -0.004416701 0.002111421 2 8 0.002748038 0.005749097 -0.001897515 3 8 -0.000944677 -0.005749471 -0.003203219 4 1 0.000338944 0.004417075 0.002989313 ------------------------------------------------------------------- Cartesian Forces: Max 0.005749471 RMS 0.003482457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009533199 RMS 0.003894684 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 63 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.18644710D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00086818 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83189 0.00003 0.00000 0.00003 0.00003 1.83192 R2 2.74005 -0.00020 0.00000 -0.00035 -0.00035 2.73970 R3 1.83189 0.00003 0.00000 0.00003 0.00003 1.83192 A1 1.79923 -0.00021 0.00000 -0.00083 -0.00083 1.79840 A2 1.79923 -0.00021 0.00000 -0.00083 -0.00083 1.79840 D1 1.08210 0.00953 0.00000 0.00000 0.00000 1.08210 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000161 0.000300 YES Maximum Displacement 0.001383 0.001800 YES RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-2.093224D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.45 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.0882 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.0883 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 62.0 -DE/DX = 0.0095 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00617149 RMS(Int)= 0.00004060 Iteration 2 RMS(Cart)= 0.00003240 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002822 -0.175269 0.096959 2 8 0 0.069540 0.225602 0.976630 3 8 0 1.368530 -0.225602 1.435892 4 1 0 1.977720 0.175269 0.797186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969410 0.000000 3 O 1.917259 1.449787 0.000000 4 H 2.129728 1.917260 0.969409 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.2955591 26.4661188 25.4182510 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7588241975 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.49D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001015 0.006092 -0.002842 Rot= 0.999999 -0.000497 0.000000 0.001407 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.602042459 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002142041 -0.004340035 0.002123209 2 8 0.002742071 0.005645811 -0.001911305 3 8 -0.000931438 -0.005646103 -0.003210151 4 1 0.000331409 0.004340326 0.002998248 ------------------------------------------------------------------- Cartesian Forces: Max 0.005646103 RMS 0.003439578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009430547 RMS 0.003852756 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 64 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.13394706D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00086232 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83192 0.00003 0.00000 0.00003 0.00003 1.83194 R2 2.73970 -0.00020 0.00000 -0.00033 -0.00033 2.73936 R3 1.83192 0.00003 0.00000 0.00003 0.00003 1.83194 A1 1.79840 -0.00021 0.00000 -0.00083 -0.00083 1.79756 A2 1.79840 -0.00021 0.00000 -0.00083 -0.00083 1.79757 D1 1.09956 0.00943 0.00000 0.00000 -0.00000 1.09956 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.001372 0.001800 YES RMS Displacement 0.000862 0.001200 YES Predicted change in Energy=-2.066974D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4498 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.0405 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 103.0406 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 63.0 -DE/DX = 0.0094 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00618755 RMS(Int)= 0.00004057 Iteration 2 RMS(Cart)= 0.00003216 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.005552 -0.177779 0.098206 2 8 0 0.071234 0.228531 0.975017 3 8 0 1.368227 -0.228531 1.433572 4 1 0 1.979060 0.177779 0.799872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969423 0.000000 3 O 1.916519 1.449609 0.000000 4 H 2.134816 1.916520 0.969423 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.2647280 26.4566568 25.4422485 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7626683209 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.49D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001030 0.006037 -0.002887 Rot= 0.999999 -0.000493 0.000000 0.001394 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.602206523 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002139285 -0.004260855 0.002132765 2 8 0.002733045 0.005539460 -0.001923108 3 8 -0.000916966 -0.005539641 -0.003213523 4 1 0.000323207 0.004261036 0.003003867 ------------------------------------------------------------------- Cartesian Forces: Max 0.005539641 RMS 0.003394516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009321563 RMS 0.003808243 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 65 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.08041954D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00085633 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83194 0.00003 0.00000 0.00002 0.00002 1.83197 R2 2.73936 -0.00019 0.00000 -0.00032 -0.00032 2.73904 R3 1.83194 0.00003 0.00000 0.00002 0.00002 1.83197 A1 1.79756 -0.00021 0.00000 -0.00083 -0.00083 1.79673 A2 1.79757 -0.00021 0.00000 -0.00083 -0.00083 1.79673 D1 1.11701 0.00932 0.00000 0.00000 0.00000 1.11701 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000158 0.000300 YES Maximum Displacement 0.001361 0.001800 YES RMS Displacement 0.000856 0.001200 YES Predicted change in Energy=-2.040210D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4496 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.9928 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.9929 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 64.0 -DE/DX = 0.0093 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00620333 RMS(Int)= 0.00004055 Iteration 2 RMS(Cart)= 0.00003192 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.008317 -0.180276 0.099475 2 8 0 0.072940 0.231432 0.973373 3 8 0 1.367933 -0.231432 1.431222 4 1 0 1.980412 0.180276 0.802597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969435 0.000000 3 O 1.915785 1.449439 0.000000 4 H 2.139959 1.915785 0.969434 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.2358417 26.4467870 25.4662250 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7664058038 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.49D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001046 0.005981 -0.002932 Rot= 0.999999 -0.000488 0.000000 0.001382 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.602368626 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002133947 -0.004179353 0.002140164 2 8 0.002720841 0.005430302 -0.001932897 3 8 -0.000901432 -0.005430334 -0.003213411 4 1 0.000314538 0.004179385 0.003006144 ------------------------------------------------------------------- Cartesian Forces: Max 0.005430334 RMS 0.003347368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009206472 RMS 0.003761238 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 66 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.02601842D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00085020 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83197 0.00002 0.00000 0.00002 0.00002 1.83199 R2 2.73904 -0.00019 0.00000 -0.00031 -0.00031 2.73873 R3 1.83197 0.00002 0.00000 0.00002 0.00002 1.83199 A1 1.79673 -0.00021 0.00000 -0.00083 -0.00083 1.79590 A2 1.79673 -0.00021 0.00000 -0.00083 -0.00083 1.79590 D1 1.13446 0.00921 0.00000 0.00000 -0.00000 1.13446 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000156 0.000300 YES Maximum Displacement 0.001350 0.001800 YES RMS Displacement 0.000850 0.001200 YES Predicted change in Energy=-2.013009D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4494 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.9452 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.9452 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 65.0 -DE/DX = 0.0092 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00621882 RMS(Int)= 0.00004053 Iteration 2 RMS(Cart)= 0.00003168 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.011116 -0.182759 0.100766 2 8 0 0.074658 0.234304 0.971700 3 8 0 1.367649 -0.234304 1.428841 4 1 0 1.981778 0.182759 0.805361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969446 0.000000 3 O 1.915055 1.449276 0.000000 4 H 2.145154 1.915055 0.969445 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.2088773 26.4365082 25.4901680 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7700326617 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.50D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001062 0.005925 -0.002977 Rot= 0.999999 -0.000484 0.000000 0.001369 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.602528663 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002126170 -0.004095681 0.002145284 2 8 0.002705683 0.005318543 -0.001940656 3 8 -0.000884756 -0.005318423 -0.003209750 4 1 0.000305243 0.004095561 0.003005122 ------------------------------------------------------------------- Cartesian Forces: Max 0.005318543 RMS 0.003298228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009085501 RMS 0.003711833 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 67 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.97121962D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00084398 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83199 0.00002 0.00000 0.00002 0.00002 1.83200 R2 2.73873 -0.00019 0.00000 -0.00030 -0.00030 2.73844 R3 1.83199 0.00002 0.00000 0.00002 0.00002 1.83200 A1 1.79590 -0.00021 0.00000 -0.00083 -0.00083 1.79507 A2 1.79590 -0.00021 0.00000 -0.00083 -0.00083 1.79507 D1 1.15192 0.00909 0.00000 0.00000 0.00000 1.15192 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000155 0.000300 YES Maximum Displacement 0.001339 0.001800 YES RMS Displacement 0.000844 0.001200 YES Predicted change in Energy=-1.985610D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4493 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.8975 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.8975 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 66.0 -DE/DX = 0.0091 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00623402 RMS(Int)= 0.00004051 Iteration 2 RMS(Cart)= 0.00003146 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.013949 -0.185227 0.102079 2 8 0 0.076386 0.237149 0.969996 3 8 0 1.367376 -0.237149 1.426430 4 1 0 1.983155 0.185227 0.808162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969454 0.000000 3 O 1.914330 1.449120 0.000000 4 H 2.150399 1.914329 0.969454 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.1838219 26.4258210 25.5140663 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7735459384 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.50D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001077 0.005868 -0.003021 Rot= 0.999999 -0.000479 0.000000 0.001355 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.602686534 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002115868 -0.004010026 0.002148208 2 8 0.002687452 0.005204434 -0.001946354 3 8 -0.000867112 -0.005204146 -0.003202651 4 1 0.000295528 0.004009737 0.003000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.005204434 RMS 0.003247190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008958877 RMS 0.003660121 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 68 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.91614896D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00083765 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83200 0.00002 0.00000 0.00001 0.00001 1.83202 R2 2.73844 -0.00018 0.00000 -0.00028 -0.00028 2.73816 R3 1.83200 0.00002 0.00000 0.00001 0.00001 1.83202 A1 1.79507 -0.00020 0.00000 -0.00083 -0.00083 1.79424 A2 1.79507 -0.00020 0.00000 -0.00083 -0.00083 1.79424 D1 1.16937 0.00896 0.00000 0.00000 -0.00000 1.16937 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000153 0.000300 YES Maximum Displacement 0.001328 0.001800 YES RMS Displacement 0.000838 0.001200 YES Predicted change in Energy=-1.958074D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4491 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.8499 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.8498 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 67.0 -DE/DX = 0.009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00624891 RMS(Int)= 0.00004049 Iteration 2 RMS(Cart)= 0.00003123 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016813 -0.187681 0.103414 2 8 0 0.078124 0.239965 0.968262 3 8 0 1.367114 -0.239965 1.423989 4 1 0 1.984544 0.187681 0.811001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969462 0.000000 3 O 1.913611 1.448971 0.000000 4 H 2.155692 1.913609 0.969461 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.1606471 26.4147253 25.5379081 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7769421100 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.50D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001093 0.005811 -0.003065 Rot= 0.999999 -0.000475 0.000000 0.001342 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.602842142 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002103172 -0.003922538 0.002148845 2 8 0.002666352 0.005088179 -0.001949987 3 8 -0.000848458 -0.005087741 -0.003192065 4 1 0.000285278 0.003922100 0.002993207 ------------------------------------------------------------------- Cartesian Forces: Max 0.005088179 RMS 0.003194350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008826828 RMS 0.003606196 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 69 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.86124467D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00083128 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83202 0.00002 0.00000 0.00001 0.00001 1.83203 R2 2.73816 -0.00018 0.00000 -0.00027 -0.00027 2.73789 R3 1.83202 0.00002 0.00000 0.00001 0.00001 1.83203 A1 1.79424 -0.00020 0.00000 -0.00083 -0.00083 1.79341 A2 1.79424 -0.00020 0.00000 -0.00083 -0.00083 1.79340 D1 1.18682 0.00883 0.00000 0.00000 0.00000 1.18682 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.001317 0.001800 YES RMS Displacement 0.000831 0.001200 YES Predicted change in Energy=-1.930622D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.449 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.8022 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.8022 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 68.0 -DE/DX = 0.0088 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00626349 RMS(Int)= 0.00004046 Iteration 2 RMS(Cart)= 0.00003101 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.019709 -0.190121 0.104773 2 8 0 0.079872 0.242753 0.966498 3 8 0 1.366863 -0.242753 1.421518 4 1 0 1.985942 0.190121 0.813878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969467 0.000000 3 O 1.912896 1.448829 0.000000 4 H 2.161030 1.912895 0.969467 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.1393303 26.4032226 25.5616827 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7802185556 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.51D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001108 0.005753 -0.003109 Rot= 0.999999 -0.000470 0.000000 0.001329 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.602995393 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002088066 -0.003833391 0.002147227 2 8 0.002642355 0.004970011 -0.001951523 3 8 -0.000828893 -0.004969435 -0.003178085 4 1 0.000274604 0.003832815 0.002982381 ------------------------------------------------------------------- Cartesian Forces: Max 0.004970011 RMS 0.003139799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008689582 RMS 0.003550149 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 70 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.80656306D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00082484 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83203 0.00002 0.00000 0.00001 0.00001 1.83204 R2 2.73789 -0.00017 0.00000 -0.00025 -0.00025 2.73764 R3 1.83203 0.00002 0.00000 0.00001 0.00001 1.83203 A1 1.79341 -0.00020 0.00000 -0.00083 -0.00083 1.79257 A2 1.79340 -0.00020 0.00000 -0.00083 -0.00083 1.79257 D1 1.20428 0.00869 0.00000 0.00000 0.00000 1.20428 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.001305 0.001800 YES RMS Displacement 0.000825 0.001200 YES Predicted change in Energy=-1.903282D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4488 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.7546 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.7545 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 69.0 -DE/DX = 0.0087 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00627776 RMS(Int)= 0.00004044 Iteration 2 RMS(Cart)= 0.00003080 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.022635 -0.192546 0.106154 2 8 0 0.081630 0.245513 0.964704 3 8 0 1.366624 -0.245513 1.419018 4 1 0 1.987350 0.192546 0.816791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969471 0.000000 3 O 1.912187 1.448695 0.000000 4 H 2.166412 1.912186 0.969471 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.1198424 26.3913141 25.5853791 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7833722889 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.51D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001123 0.005696 -0.003153 Rot= 0.999999 -0.000465 0.000000 0.001316 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.603146200 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002070592 -0.003742742 0.002143374 2 8 0.002615543 0.004850138 -0.001950980 3 8 -0.000808490 -0.004849449 -0.003160741 4 1 0.000263539 0.003742053 0.002968347 ------------------------------------------------------------------- Cartesian Forces: Max 0.004850138 RMS 0.003083631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008547367 RMS 0.003492076 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 71 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.75247294D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00081837 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83204 0.00002 0.00000 0.00000 0.00000 1.83204 R2 2.73764 -0.00017 0.00000 -0.00024 -0.00024 2.73740 R3 1.83203 0.00002 0.00000 0.00000 0.00000 1.83204 A1 1.79257 -0.00020 0.00000 -0.00083 -0.00083 1.79174 A2 1.79257 -0.00020 0.00000 -0.00083 -0.00083 1.79174 D1 1.22173 0.00855 0.00000 0.00000 -0.00000 1.22173 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000148 0.000300 YES Maximum Displacement 0.001294 0.001800 YES RMS Displacement 0.000818 0.001200 YES Predicted change in Energy=-1.876236D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4487 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.707 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.7069 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 70.0 -DE/DX = 0.0085 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00629170 RMS(Int)= 0.00004042 Iteration 2 RMS(Cart)= 0.00003059 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.025590 -0.194955 0.107557 2 8 0 0.083396 0.248244 0.962880 3 8 0 1.366397 -0.248244 1.416489 4 1 0 1.988766 0.194955 0.819740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969474 0.000000 3 O 1.911484 1.448570 0.000000 4 H 2.171835 1.911482 0.969473 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.1021592 26.3790025 25.6089871 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7864011621 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.51D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001138 0.005638 -0.003197 Rot= 0.999999 -0.000460 0.000000 0.001302 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.603294478 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002050869 -0.003650753 0.002137195 2 8 0.002586065 0.004728781 -0.001948313 3 8 -0.000787222 -0.004728015 -0.003140034 4 1 0.000252026 0.003649987 0.002951152 ------------------------------------------------------------------- Cartesian Forces: Max 0.004728781 RMS 0.003025937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008400411 RMS 0.003432068 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 72 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.69902177D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00081187 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83204 0.00001 0.00000 0.00000 0.00000 1.83204 R2 2.73740 -0.00016 0.00000 -0.00022 -0.00022 2.73718 R3 1.83204 0.00001 0.00000 0.00000 0.00000 1.83204 A1 1.79174 -0.00020 0.00000 -0.00083 -0.00083 1.79091 A2 1.79174 -0.00020 0.00000 -0.00083 -0.00083 1.79091 D1 1.23918 0.00840 0.00000 0.00000 0.00000 1.23918 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.001282 0.001800 YES RMS Displacement 0.000812 0.001200 YES Predicted change in Energy=-1.849511D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4486 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.6593 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.6592 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 71.0 -DE/DX = 0.0084 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00630531 RMS(Int)= 0.00004040 Iteration 2 RMS(Cart)= 0.00003039 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028573 -0.197350 0.108984 2 8 0 0.085170 0.250946 0.961025 3 8 0 1.366182 -0.250946 1.413932 4 1 0 1.990190 0.197350 0.822725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969474 0.000000 3 O 1.910786 1.448452 0.000000 4 H 2.177296 1.910785 0.969474 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0862434 26.3662899 25.6324962 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7893025154 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.51D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001154 0.005579 -0.003240 Rot= 0.999999 -0.000456 0.000000 0.001289 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.603440146 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002028823 -0.003557579 0.002128853 2 8 0.002553849 0.004606141 -0.001943565 3 8 -0.000765280 -0.004605319 -0.003116118 4 1 0.000240255 0.003556757 0.002930830 ------------------------------------------------------------------- Cartesian Forces: Max 0.004606141 RMS 0.002966809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008248940 RMS 0.003370219 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 73 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.64650783D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080537 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83204 0.00001 0.00000 -0.00000 -0.00000 1.83204 R2 2.73718 -0.00016 0.00000 -0.00021 -0.00021 2.73697 R3 1.83204 0.00001 0.00000 -0.00000 -0.00000 1.83204 A1 1.79091 -0.00020 0.00000 -0.00083 -0.00083 1.79008 A2 1.79091 -0.00020 0.00000 -0.00083 -0.00083 1.79008 D1 1.25664 0.00825 0.00000 0.00000 -0.00000 1.25664 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.001271 0.001800 YES RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-1.823254D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4485 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.6117 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.6116 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 72.0 -DE/DX = 0.0082 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00631859 RMS(Int)= 0.00004038 Iteration 2 RMS(Cart)= 0.00003020 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.031584 -0.199729 0.110435 2 8 0 0.086953 0.253620 0.959141 3 8 0 1.365980 -0.253621 1.411346 4 1 0 1.991620 0.199729 0.825745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969474 0.000000 3 O 1.910094 1.448342 0.000000 4 H 2.182794 1.910093 0.969474 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0720774 26.3531802 25.6558970 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7920748390 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.51D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001168 0.005521 -0.003283 Rot= 0.999999 -0.000451 -0.000000 0.001275 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.603583128 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002004682 -0.003463376 0.002118153 2 8 0.002519179 0.004482432 -0.001936683 3 8 -0.000742556 -0.004481607 -0.003088891 4 1 0.000228059 0.003462552 0.002907422 ------------------------------------------------------------------- Cartesian Forces: Max 0.004482432 RMS 0.002906334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008093172 RMS 0.003306617 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 74 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.59505090D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00079887 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83204 0.00001 0.00000 -0.00000 -0.00000 1.83203 R2 2.73697 -0.00015 0.00000 -0.00019 -0.00019 2.73678 R3 1.83204 0.00001 0.00000 -0.00000 -0.00000 1.83204 A1 1.79008 -0.00020 0.00000 -0.00083 -0.00083 1.78925 A2 1.79008 -0.00020 0.00000 -0.00083 -0.00083 1.78925 D1 1.27409 0.00809 0.00000 0.00000 0.00000 1.27409 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.001259 0.001800 YES RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-1.797525D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4483 -DE/DX = -0.0002 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.5641 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.564 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 73.0 -DE/DX = 0.0081 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00633154 RMS(Int)= 0.00004037 Iteration 2 RMS(Cart)= 0.00003001 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.034620 -0.202093 0.111908 2 8 0 0.088743 0.256266 0.957227 3 8 0 1.365791 -0.256266 1.408732 4 1 0 1.993056 0.202093 0.828800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969471 0.000000 3 O 1.909408 1.448240 0.000000 4 H 2.188326 1.909407 0.969472 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0596107 26.3396762 25.6791792 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7947156517 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001184 0.005462 -0.003325 Rot= 0.999999 -0.000446 0.000000 0.001262 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.603723349 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001978297 -0.003368286 0.002105350 2 8 0.002481887 0.004357833 -0.001927732 3 8 -0.000719299 -0.004357019 -0.003058594 4 1 0.000215709 0.003367473 0.002880976 ------------------------------------------------------------------- Cartesian Forces: Max 0.004357833 RMS 0.002844594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007933317 RMS 0.003241349 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 75 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.54488144D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00079239 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83203 0.00001 0.00000 -0.00001 -0.00001 1.83203 R2 2.73678 -0.00015 0.00000 -0.00018 -0.00018 2.73660 R3 1.83204 0.00001 0.00000 -0.00001 -0.00001 1.83203 A1 1.78925 -0.00020 0.00000 -0.00083 -0.00083 1.78842 A2 1.78925 -0.00020 0.00000 -0.00083 -0.00083 1.78842 D1 1.29154 0.00793 0.00000 0.00000 0.00000 1.29154 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.001248 0.001800 YES RMS Displacement 0.000792 0.001200 YES Predicted change in Energy=-1.772441D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4482 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.5165 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.5164 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 74.0 -DE/DX = 0.0079 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00634414 RMS(Int)= 0.00004035 Iteration 2 RMS(Cart)= 0.00002983 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.037682 -0.204441 0.113405 2 8 0 0.090539 0.258883 0.955282 3 8 0 1.365615 -0.258884 1.406090 4 1 0 1.994496 0.204441 0.831889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969467 0.000000 3 O 1.908728 1.448147 0.000000 4 H 2.193889 1.908728 0.969468 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0488304 26.3257830 25.7023343 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7972240054 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001198 0.005404 -0.003368 Rot= 0.999999 -0.000441 -0.000000 0.001248 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.603860742 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001949948 -0.003272457 0.002090202 2 8 0.002442325 0.004232549 -0.001916655 3 8 -0.000695369 -0.004231803 -0.003025065 4 1 0.000202992 0.003271711 0.002851518 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232549 RMS 0.002781672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007769577 RMS 0.003174497 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 76 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.49617234D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00078593 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83203 0.00001 0.00000 -0.00001 -0.00001 1.83202 R2 2.73660 -0.00014 0.00000 -0.00016 -0.00016 2.73644 R3 1.83203 0.00001 0.00000 -0.00001 -0.00001 1.83202 A1 1.78842 -0.00020 0.00000 -0.00083 -0.00083 1.78759 A2 1.78842 -0.00020 0.00000 -0.00083 -0.00083 1.78759 D1 1.30900 0.00777 0.00000 0.00000 -0.00000 1.30900 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.001236 0.001800 YES RMS Displacement 0.000786 0.001200 YES Predicted change in Energy=-1.748086D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4481 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.4689 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.4689 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 75.0 -DE/DX = 0.0078 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00635640 RMS(Int)= 0.00004033 Iteration 2 RMS(Cart)= 0.00002965 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.040768 -0.206772 0.114926 2 8 0 0.092343 0.261472 0.953308 3 8 0 1.365454 -0.261472 1.403421 4 1 0 1.995940 0.206773 0.835011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969461 0.000000 3 O 1.908054 1.448062 0.000000 4 H 2.199482 1.908054 0.969462 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0396768 26.3115041 25.7253523 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7995976625 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001213 0.005344 -0.003410 Rot= 0.999999 -0.000436 0.000000 0.001234 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.603995239 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001919468 -0.003176024 0.002072979 2 8 0.002400296 0.004106744 -0.001903511 3 8 -0.000671030 -0.004106066 -0.002988566 4 1 0.000190203 0.003175346 0.002819098 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106744 RMS 0.002717639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007602139 RMS 0.003106137 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 77 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.44911877D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00077954 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83202 0.00000 0.00000 -0.00001 -0.00001 1.83200 R2 2.73644 -0.00014 0.00000 -0.00014 -0.00014 2.73630 R3 1.83202 0.00000 0.00000 -0.00001 -0.00001 1.83200 A1 1.78759 -0.00020 0.00000 -0.00083 -0.00083 1.78676 A2 1.78759 -0.00020 0.00000 -0.00083 -0.00083 1.78676 D1 1.32645 0.00760 0.00000 0.00000 0.00000 1.32645 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.001225 0.001800 YES RMS Displacement 0.000780 0.001200 YES Predicted change in Energy=-1.724559D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4481 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.4214 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.4213 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 76.0 -DE/DX = 0.0076 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00636830 RMS(Int)= 0.00004031 Iteration 2 RMS(Cart)= 0.00002948 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.043876 -0.209088 0.116471 2 8 0 0.094152 0.264033 0.951304 3 8 0 1.365306 -0.264033 1.400725 4 1 0 1.997387 0.209088 0.838167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969454 0.000000 3 O 1.907386 1.447986 0.000000 4 H 2.205102 1.907386 0.969455 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0321289 26.2968453 25.7482250 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8018359125 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001227 0.005285 -0.003452 Rot= 0.999999 -0.000432 -0.000000 0.001221 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604126778 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001887127 -0.003079116 0.002053468 2 8 0.002356140 0.003980597 -0.001888268 3 8 -0.000646150 -0.003980026 -0.002948941 4 1 0.000177137 0.003078545 0.002783741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980597 RMS 0.002652569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007431179 RMS 0.003036343 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 78 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.40382809D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00077320 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83200 0.00000 0.00000 -0.00002 -0.00002 1.83199 R2 2.73630 -0.00013 0.00000 -0.00013 -0.00013 2.73617 R3 1.83200 0.00000 0.00000 -0.00002 -0.00002 1.83199 A1 1.78676 -0.00019 0.00000 -0.00083 -0.00083 1.78593 A2 1.78676 -0.00019 0.00000 -0.00083 -0.00083 1.78593 D1 1.34390 0.00743 0.00000 0.00000 -0.00000 1.34390 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.001213 0.001800 YES RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-1.701914D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.448 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.3738 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.3738 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 77.0 -DE/DX = 0.0074 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637986 RMS(Int)= 0.00004029 Iteration 2 RMS(Cart)= 0.00002932 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.047007 -0.211388 0.118040 2 8 0 0.095968 0.266565 0.949270 3 8 0 1.365172 -0.266565 1.398002 4 1 0 1.998836 0.211388 0.841355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969445 0.000000 3 O 1.906724 1.447918 0.000000 4 H 2.210746 1.906725 0.969446 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0261279 26.2818110 25.7709430 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8039369321 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001242 0.005226 -0.003494 Rot= 0.999999 -0.000427 -0.000000 0.001207 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604255299 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001852800 -0.002981868 0.002031874 2 8 0.002309712 0.003854269 -0.001870952 3 8 -0.000620964 -0.003853788 -0.002906411 4 1 0.000164052 0.002981387 0.002745490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003854269 RMS 0.002586525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007256866 RMS 0.002965182 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 79 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.36047303D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00076693 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83199 0.00000 0.00000 -0.00002 -0.00002 1.83197 R2 2.73617 -0.00013 0.00000 -0.00011 -0.00011 2.73606 R3 1.83199 0.00000 0.00000 -0.00002 -0.00002 1.83197 A1 1.78593 -0.00019 0.00000 -0.00083 -0.00083 1.78510 A2 1.78593 -0.00019 0.00000 -0.00083 -0.00083 1.78510 D1 1.36136 0.00726 0.00000 0.00000 0.00000 1.36136 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.001203 0.001800 YES RMS Displacement 0.000767 0.001200 YES Predicted change in Energy=-1.680237D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4479 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.3262 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.3262 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 78.0 -DE/DX = 0.0073 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00639107 RMS(Int)= 0.00004028 Iteration 2 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.050159 -0.213671 0.119633 2 8 0 0.097788 0.269069 0.947207 3 8 0 1.365053 -0.269069 1.395252 4 1 0 2.000286 0.213671 0.844575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969434 0.000000 3 O 1.906068 1.447859 0.000000 4 H 2.216412 1.906069 0.969435 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0216365 26.2664074 25.7934983 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8059000289 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001256 0.005167 -0.003535 Rot= 0.999999 -0.000422 -0.000000 0.001193 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604380746 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001816686 -0.002884396 0.002008078 2 8 0.002261261 0.003727912 -0.001851568 3 8 -0.000595396 -0.003727524 -0.002860885 4 1 0.000150821 0.002884008 0.002704375 ------------------------------------------------------------------- Cartesian Forces: Max 0.003727912 RMS 0.002519571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007079358 RMS 0.002892720 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 80 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.31901097D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00076073 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83197 -0.00000 0.00000 -0.00002 -0.00002 1.83194 R2 2.73606 -0.00012 0.00000 -0.00009 -0.00009 2.73596 R3 1.83197 -0.00000 0.00000 -0.00002 -0.00002 1.83194 A1 1.78510 -0.00019 0.00000 -0.00083 -0.00083 1.78427 A2 1.78510 -0.00019 0.00000 -0.00083 -0.00083 1.78427 D1 1.37881 0.00708 0.00000 0.00000 0.00000 1.37881 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.001191 0.001800 YES RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-1.659505D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4479 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.2786 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.2787 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 79.0 -DE/DX = 0.0071 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00640192 RMS(Int)= 0.00004026 Iteration 2 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.053330 -0.215937 0.121251 2 8 0 0.099614 0.271544 0.945113 3 8 0 1.364949 -0.271544 1.392477 4 1 0 2.001736 0.215937 0.847826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969422 0.000000 3 O 1.905419 1.447809 0.000000 4 H 2.222099 1.905420 0.969423 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0186013 26.2506398 25.8158820 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8077238109 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001271 0.005107 -0.003576 Rot= 0.999999 -0.000417 -0.000000 0.001180 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604503064 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001778764 -0.002786827 0.001982164 2 8 0.002210770 0.003601677 -0.001830109 3 8 -0.000569587 -0.003601349 -0.002812499 4 1 0.000137581 0.002786499 0.002660444 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601677 RMS 0.002451768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006898810 RMS 0.002819021 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 81 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.27955721D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00075460 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83194 -0.00000 0.00000 -0.00003 -0.00003 1.83192 R2 2.73596 -0.00012 0.00000 -0.00008 -0.00008 2.73589 R3 1.83194 -0.00000 0.00000 -0.00003 -0.00003 1.83192 A1 1.78427 -0.00019 0.00000 -0.00083 -0.00083 1.78344 A2 1.78427 -0.00019 0.00000 -0.00083 -0.00083 1.78344 D1 1.39626 0.00690 0.00000 0.00000 0.00000 1.39626 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.001180 0.001800 YES RMS Displacement 0.000755 0.001200 YES Predicted change in Energy=-1.639779D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4478 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.231 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.2311 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 80.0 -DE/DX = 0.0069 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00641242 RMS(Int)= 0.00004024 Iteration 2 RMS(Cart)= 0.00002888 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.056520 -0.218186 0.122893 2 8 0 0.101444 0.273992 0.942990 3 8 0 1.364860 -0.273992 1.389675 4 1 0 2.003185 0.218186 0.851108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969408 0.000000 3 O 1.904776 1.447768 0.000000 4 H 2.227802 1.904777 0.969408 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0169732 26.2345146 25.8380861 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8094075803 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001285 0.005048 -0.003617 Rot= 0.999999 -0.000412 -0.000000 0.001166 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604622201 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001739115 -0.002689269 0.001954139 2 8 0.002158344 0.003475698 -0.001806600 3 8 -0.000543589 -0.003475402 -0.002761267 4 1 0.000124359 0.002688973 0.002613728 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475698 RMS 0.002383174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006715372 RMS 0.002744145 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 82 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.24200277D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074853 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83192 -0.00000 0.00000 -0.00003 -0.00003 1.83189 R2 2.73589 -0.00011 0.00000 -0.00006 -0.00006 2.73582 R3 1.83192 -0.00000 0.00000 -0.00003 -0.00003 1.83189 A1 1.78344 -0.00019 0.00000 -0.00083 -0.00083 1.78261 A2 1.78344 -0.00019 0.00000 -0.00083 -0.00083 1.78261 D1 1.41372 0.00672 0.00000 0.00000 -0.00000 1.41372 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.001169 0.001800 YES RMS Displacement 0.000749 0.001200 YES Predicted change in Energy=-1.621001D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4478 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.1835 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.1835 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 81.0 -DE/DX = 0.0067 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00642256 RMS(Int)= 0.00004022 Iteration 2 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.059728 -0.220419 0.124559 2 8 0 0.103278 0.276411 0.940838 3 8 0 1.364786 -0.276411 1.386848 4 1 0 2.004632 0.220419 0.854421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969393 0.000000 3 O 1.904139 1.447736 0.000000 4 H 2.233521 1.904140 0.969393 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0167000 26.2180385 25.8601028 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8109505023 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001300 0.004989 -0.003657 Rot= 0.999999 -0.000407 -0.000000 0.001152 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604738109 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001697799 -0.002591839 0.001924003 2 8 0.002104059 0.003350119 -0.001781037 3 8 -0.000517457 -0.003349808 -0.002707245 4 1 0.000111197 0.002591528 0.002564279 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350119 RMS 0.002313843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006529188 RMS 0.002668152 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 83 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.20622769D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074250 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83189 -0.00001 0.00000 -0.00003 -0.00003 1.83185 R2 2.73582 -0.00011 0.00000 -0.00004 -0.00004 2.73578 R3 1.83189 -0.00001 0.00000 -0.00003 -0.00003 1.83185 A1 1.78261 -0.00019 0.00000 -0.00083 -0.00083 1.78178 A2 1.78261 -0.00019 0.00000 -0.00083 -0.00083 1.78178 D1 1.43117 0.00653 0.00000 0.00000 0.00000 1.43117 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.001159 0.001800 YES RMS Displacement 0.000743 0.001200 YES Predicted change in Energy=-1.603114D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4477 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.1359 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.1359 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 82.0 -DE/DX = 0.0065 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643235 RMS(Int)= 0.00004021 Iteration 2 RMS(Cart)= 0.00002862 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.062952 -0.222634 0.126251 2 8 0 0.105117 0.278803 0.938657 3 8 0 1.364727 -0.278803 1.383996 4 1 0 2.006077 0.222634 0.857763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969375 0.000000 3 O 1.903509 1.447712 0.000000 4 H 2.239253 1.903509 0.969376 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0177251 26.2012176 25.8819237 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8123516007 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001314 0.004929 -0.003697 Rot= 0.999999 -0.000403 -0.000000 0.001139 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604850741 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001654920 -0.002494626 0.001891737 2 8 0.002048059 0.003225042 -0.001753420 3 8 -0.000491207 -0.003224690 -0.002650479 4 1 0.000098068 0.002494274 0.002512162 ------------------------------------------------------------------- Cartesian Forces: Max 0.003225042 RMS 0.002243833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006340407 RMS 0.002591103 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 84 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.17213090D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073650 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83185 -0.00001 0.00000 -0.00004 -0.00004 1.83182 R2 2.73578 -0.00010 0.00000 -0.00003 -0.00003 2.73575 R3 1.83185 -0.00001 0.00000 -0.00004 -0.00004 1.83182 A1 1.78178 -0.00019 0.00000 -0.00083 -0.00083 1.78095 A2 1.78178 -0.00019 0.00000 -0.00083 -0.00083 1.78095 D1 1.44862 0.00634 0.00000 0.00000 0.00000 1.44862 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.001148 0.001800 YES RMS Displacement 0.000737 0.001200 YES Predicted change in Energy=-1.586065D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4477 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.0883 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.0883 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 83.0 -DE/DX = 0.0063 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00644177 RMS(Int)= 0.00004019 Iteration 2 RMS(Cart)= 0.00002851 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.066192 -0.224832 0.127967 2 8 0 0.106958 0.281166 0.936446 3 8 0 1.364685 -0.281166 1.381119 4 1 0 2.007518 0.224832 0.861134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969357 0.000000 3 O 1.902885 1.447698 0.000000 4 H 2.244995 1.902885 0.969357 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0200021 26.1840597 25.9035419 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8136106324 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001328 0.004870 -0.003737 Rot= 0.999999 -0.000398 0.000000 0.001125 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604960053 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001610440 -0.002397747 0.001857433 2 8 0.001990287 0.003100613 -0.001723764 3 8 -0.000465024 -0.003100182 -0.002591081 4 1 0.000085177 0.002397317 0.002457412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003100613 RMS 0.002173199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006149174 RMS 0.002513056 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 85 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.13949885D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073051 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83182 -0.00001 0.00000 -0.00004 -0.00004 1.83178 R2 2.73575 -0.00010 0.00000 -0.00001 -0.00001 2.73574 R3 1.83182 -0.00001 0.00000 -0.00004 -0.00004 1.83178 A1 1.78095 -0.00019 0.00000 -0.00083 -0.00083 1.78012 A2 1.78095 -0.00019 0.00000 -0.00083 -0.00083 1.78012 D1 1.46608 0.00615 0.00000 0.00000 0.00000 1.46608 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.001137 0.001800 YES RMS Displacement 0.000731 0.001200 YES Predicted change in Energy=-1.569749D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4477 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.0407 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 102.0407 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 84.0 -DE/DX = 0.0061 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00645085 RMS(Int)= 0.00004018 Iteration 2 RMS(Cart)= 0.00002840 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.069446 -0.227012 0.129709 2 8 0 0.108803 0.283502 0.934206 3 8 0 1.364658 -0.283502 1.378217 4 1 0 2.008954 0.227012 0.864535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969336 0.000000 3 O 1.902267 1.447692 0.000000 4 H 2.250746 1.902267 0.969336 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0234677 26.1665717 25.9249494 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8147266940 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001341 0.004811 -0.003777 Rot= 0.999999 -0.000393 -0.000000 0.001111 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605066004 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001564565 -0.002301269 0.001820993 2 8 0.001931023 0.002976908 -0.001692075 3 8 -0.000438801 -0.002976398 -0.002529042 4 1 0.000072343 0.002300758 0.002400124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976908 RMS 0.002101994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005955638 RMS 0.002434075 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 86 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.10814692D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072450 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83178 -0.00001 0.00000 -0.00004 -0.00004 1.83174 R2 2.73574 -0.00009 0.00000 0.00001 0.00001 2.73575 R3 1.83178 -0.00001 0.00000 -0.00004 -0.00004 1.83174 A1 1.78012 -0.00019 0.00000 -0.00083 -0.00083 1.77929 A2 1.78012 -0.00019 0.00000 -0.00083 -0.00083 1.77928 D1 1.48353 0.00596 0.00000 0.00000 0.00000 1.48353 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.001126 0.001800 YES RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-1.554073D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9693 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4477 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9693 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.9931 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.9931 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 85.0 -DE/DX = 0.006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00645956 RMS(Int)= 0.00004016 Iteration 2 RMS(Cart)= 0.00002829 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.072715 -0.229175 0.131476 2 8 0 0.110650 0.285810 0.931937 3 8 0 1.364647 -0.285810 1.375292 4 1 0 2.010386 0.229175 0.867963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969314 0.000000 3 O 1.901656 1.447695 0.000000 4 H 2.256503 1.901656 0.969314 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0280822 26.1487618 25.9461398 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8156998929 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001355 0.004751 -0.003816 Rot= 0.999999 -0.000388 0.000000 0.001098 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605168554 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001517212 -0.002205309 0.001782549 2 8 0.001870148 0.002854075 -0.001658361 3 8 -0.000412767 -0.002853467 -0.002464532 4 1 0.000059832 0.002204701 0.002340344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002854075 RMS 0.002030275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005759949 RMS 0.002354218 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 87 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.07788202D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071845 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83174 -0.00001 0.00000 -0.00004 -0.00004 1.83169 R2 2.73575 -0.00009 0.00000 0.00002 0.00002 2.73577 R3 1.83174 -0.00001 0.00000 -0.00004 -0.00004 1.83169 A1 1.77929 -0.00019 0.00000 -0.00083 -0.00083 1.77845 A2 1.77928 -0.00019 0.00000 -0.00083 -0.00083 1.77845 D1 1.50098 0.00576 0.00000 0.00000 0.00000 1.50098 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.001115 0.001800 YES RMS Displacement 0.000718 0.001200 YES Predicted change in Energy=-1.538941D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9693 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4477 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9693 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.9455 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.9455 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 86.0 -DE/DX = 0.0058 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00646793 RMS(Int)= 0.00004015 Iteration 2 RMS(Cart)= 0.00002820 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.075996 -0.231320 0.133268 2 8 0 0.112500 0.288091 0.929639 3 8 0 1.364653 -0.288091 1.372342 4 1 0 2.011812 0.231320 0.871419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969291 0.000000 3 O 1.901051 1.447708 0.000000 4 H 2.262265 1.901051 0.969291 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0337873 26.1306376 25.9671058 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8165296610 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001369 0.004692 -0.003855 Rot= 0.999999 -0.000383 -0.000000 0.001084 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605267669 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001468598 -0.002109930 0.001742012 2 8 0.001807953 0.002732187 -0.001622643 3 8 -0.000386822 -0.002731506 -0.002397537 4 1 0.000047466 0.002109249 0.002278168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732187 RMS 0.001958100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005562264 RMS 0.002273553 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 88 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.04851384D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071236 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83169 -0.00002 0.00000 -0.00005 -0.00005 1.83165 R2 2.73577 -0.00008 0.00000 0.00004 0.00004 2.73581 R3 1.83169 -0.00002 0.00000 -0.00005 -0.00005 1.83165 A1 1.77845 -0.00018 0.00000 -0.00083 -0.00083 1.77762 A2 1.77845 -0.00018 0.00000 -0.00083 -0.00083 1.77762 D1 1.51844 0.00556 0.00000 0.00000 0.00000 1.51844 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.001104 0.001800 YES RMS Displacement 0.000712 0.001200 YES Predicted change in Energy=-1.524257D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9693 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4477 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9693 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.8979 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.8979 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 87.0 -DE/DX = 0.0056 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00647593 RMS(Int)= 0.00004013 Iteration 2 RMS(Cart)= 0.00002811 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.079289 -0.233447 0.135085 2 8 0 0.114352 0.290344 0.927312 3 8 0 1.364675 -0.290344 1.369368 4 1 0 2.013230 0.233447 0.874902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969266 0.000000 3 O 1.900453 1.447729 0.000000 4 H 2.268029 1.900453 0.969266 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0405455 26.1122082 25.9878415 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8172164227 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001382 0.004633 -0.003893 Rot= 0.999999 -0.000378 0.000000 0.001070 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605363315 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001418683 -0.002015242 0.001699498 2 8 0.001744371 0.002611382 -0.001584935 3 8 -0.000361137 -0.002610634 -0.002328226 4 1 0.000035449 0.002014494 0.002213664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002611382 RMS 0.001885527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005362747 RMS 0.002192144 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 89 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.01981158D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00070618 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83165 -0.00002 0.00000 -0.00005 -0.00005 1.83160 R2 2.73581 -0.00008 0.00000 0.00006 0.00006 2.73587 R3 1.83165 -0.00002 0.00000 -0.00005 -0.00005 1.83160 A1 1.77762 -0.00018 0.00000 -0.00083 -0.00083 1.77679 A2 1.77762 -0.00018 0.00000 -0.00083 -0.00083 1.77679 D1 1.53589 0.00536 0.00000 0.00000 -0.00000 1.53589 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.001093 0.001800 YES RMS Displacement 0.000706 0.001200 YES Predicted change in Energy=-1.509906D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9693 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4477 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9693 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.8504 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.8504 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 88.0 -DE/DX = 0.0054 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00648359 RMS(Int)= 0.00004012 Iteration 2 RMS(Cart)= 0.00002803 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.082592 -0.235556 0.136928 2 8 0 0.116206 0.292569 0.924956 3 8 0 1.364714 -0.292569 1.366371 4 1 0 2.014642 0.235556 0.878412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969240 0.000000 3 O 1.899862 1.447759 0.000000 4 H 2.273794 1.899862 0.969240 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0483102 26.0934817 26.0083402 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8177600248 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001395 0.004574 -0.003932 Rot= 0.999999 -0.000374 -0.000000 0.001057 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605455460 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001367632 -0.001921325 0.001654978 2 8 0.001679626 0.002491752 -0.001545270 3 8 -0.000335694 -0.002490974 -0.002256627 4 1 0.000023701 0.001920547 0.002146918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491752 RMS 0.001812618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005161571 RMS 0.002110064 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 90 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.99163311D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069993 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83160 -0.00002 0.00000 -0.00005 -0.00005 1.83155 R2 2.73587 -0.00007 0.00000 0.00007 0.00007 2.73594 R3 1.83160 -0.00002 0.00000 -0.00005 -0.00005 1.83155 A1 1.77679 -0.00018 0.00000 -0.00083 -0.00083 1.77597 A2 1.77679 -0.00018 0.00000 -0.00083 -0.00083 1.77597 D1 1.55334 0.00516 0.00000 0.00000 0.00000 1.55334 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.001082 0.001800 YES RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-1.495817D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9692 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4478 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9692 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.8028 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.8028 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 89.0 -DE/DX = 0.0052 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649090 RMS(Int)= 0.00004010 Iteration 2 RMS(Cart)= 0.00002796 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.085906 -0.237646 0.138796 2 8 0 0.118061 0.294767 0.922573 3 8 0 1.364769 -0.294767 1.363351 4 1 0 2.016045 0.237647 0.881948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969213 0.000000 3 O 1.899278 1.447798 0.000000 4 H 2.279557 1.899278 0.969213 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0570430 26.0744678 26.0285964 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8181611186 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001409 0.004515 -0.003970 Rot= 0.999999 -0.000369 0.000000 0.001043 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605544079 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001315460 -0.001828281 0.001608558 2 8 0.001613725 0.002373424 -0.001503687 3 8 -0.000310613 -0.002372633 -0.002182892 4 1 0.000012349 0.001827490 0.002078021 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373424 RMS 0.001739439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004958919 RMS 0.002027388 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 91 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.96374712D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069357 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83155 -0.00002 0.00000 -0.00005 -0.00005 1.83149 R2 2.73594 -0.00007 0.00000 0.00009 0.00009 2.73603 R3 1.83155 -0.00002 0.00000 -0.00005 -0.00005 1.83149 A1 1.77597 -0.00018 0.00000 -0.00083 -0.00083 1.77514 A2 1.77597 -0.00018 0.00000 -0.00083 -0.00083 1.77514 D1 1.57080 0.00496 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000694 0.001200 YES Predicted change in Energy=-1.481874D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9692 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4478 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9692 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.7553 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.7553 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 90.0 -DE/DX = 0.005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649785 RMS(Int)= 0.00004009 Iteration 2 RMS(Cart)= 0.00002790 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.089229 -0.239719 0.140689 2 8 0 0.119917 0.296938 0.920160 3 8 0 1.364842 -0.296938 1.360308 4 1 0 2.017440 0.239719 0.885509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969184 0.000000 3 O 1.898701 1.447846 0.000000 4 H 2.285316 1.898702 0.969184 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0667092 26.0551760 26.0486047 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8184202879 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001422 0.004456 -0.004007 Rot= 0.999999 -0.000364 -0.000000 0.001029 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605629146 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001262342 -0.001736199 0.001560212 2 8 0.001546880 0.002256511 -0.001460216 3 8 -0.000285865 -0.002255747 -0.002107059 4 1 0.000001327 0.001735436 0.002007062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002256511 RMS 0.001666056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004754982 RMS 0.001944195 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 92 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.93604772D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068709 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83149 -0.00002 0.00000 -0.00006 -0.00006 1.83144 R2 2.73603 -0.00006 0.00000 0.00011 0.00011 2.73614 R3 1.83149 -0.00002 0.00000 -0.00006 -0.00006 1.83144 A1 1.77514 -0.00018 0.00000 -0.00083 -0.00083 1.77431 A2 1.77514 -0.00018 0.00000 -0.00083 -0.00083 1.77431 D1 1.58825 0.00475 0.00000 0.00000 0.00000 1.58825 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.001058 0.001800 YES RMS Displacement 0.000687 0.001200 YES Predicted change in Energy=-1.468024D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9692 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4478 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9692 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.7079 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.7079 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 91.0 -DE/DX = 0.0048 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00650446 RMS(Int)= 0.00004007 Iteration 2 RMS(Cart)= 0.00002784 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.092561 -0.241772 0.142609 2 8 0 0.121774 0.299081 0.917720 3 8 0 1.364931 -0.299081 1.357242 4 1 0 2.018824 0.241772 0.889096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969154 0.000000 3 O 1.898131 1.447902 0.000000 4 H 2.291071 1.898132 0.969155 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0772682 26.0683594 26.0356155 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8185380052 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001435 0.004397 -0.004045 Rot= 0.999999 -0.000359 0.000000 0.001016 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605710641 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001208270 -0.001645180 0.001510094 2 8 0.001479094 0.002141128 -0.001414922 3 8 -0.000261616 -0.002140412 -0.002029312 4 1 -0.000009208 0.001644463 0.001934141 ------------------------------------------------------------------- Cartesian Forces: Max 0.002141128 RMS 0.001592541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004549963 RMS 0.001860567 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 93 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.90838991D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068049 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83144 -0.00002 0.00000 -0.00006 -0.00006 1.83138 R2 2.73614 -0.00006 0.00000 0.00012 0.00012 2.73626 R3 1.83144 -0.00002 0.00000 -0.00006 -0.00006 1.83138 A1 1.77431 -0.00018 0.00000 -0.00083 -0.00083 1.77348 A2 1.77431 -0.00018 0.00000 -0.00083 -0.00083 1.77349 D1 1.60570 0.00455 0.00000 0.00000 0.00000 1.60570 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.001046 0.001800 YES RMS Displacement 0.000681 0.001200 YES Predicted change in Energy=-1.454195D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9692 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4479 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9692 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.6605 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.6605 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 92.0 -DE/DX = 0.0045 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00651073 RMS(Int)= 0.00004006 Iteration 2 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.095900 -0.243807 0.144553 2 8 0 0.123631 0.301198 0.915251 3 8 0 1.365038 -0.301198 1.354155 4 1 0 2.020199 0.243807 0.892707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969123 0.000000 3 O 1.897569 1.447966 0.000000 4 H 2.296818 1.897570 0.969124 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0886905 26.0878563 26.0157973 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8185155843 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001448 0.004338 -0.004082 Rot= 0.999999 -0.000354 -0.000000 0.001002 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605788547 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001153434 -0.001555314 0.001458185 2 8 0.001410585 0.002027398 -0.001367855 3 8 -0.000237817 -0.002026762 -0.001949688 4 1 -0.000019334 0.001554678 0.001859358 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027398 RMS 0.001518965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004344068 RMS 0.001776591 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 94 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.88069366D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00067377 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83138 -0.00002 0.00000 -0.00006 -0.00006 1.83132 R2 2.73626 -0.00005 0.00000 0.00014 0.00014 2.73640 R3 1.83138 -0.00002 0.00000 -0.00006 -0.00006 1.83132 A1 1.77348 -0.00018 0.00000 -0.00082 -0.00082 1.77266 A2 1.77349 -0.00018 0.00000 -0.00082 -0.00082 1.77266 D1 1.62316 0.00434 0.00000 0.00000 0.00000 1.62316 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.001034 0.001800 YES RMS Displacement 0.000674 0.001200 YES Predicted change in Energy=-1.440347D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9691 -DE/DX = 0.0 ! ! R2 R(2,3) 1.448 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9691 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.6132 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.6132 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 93.0 -DE/DX = 0.0043 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00651665 RMS(Int)= 0.00004004 Iteration 2 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.099245 -0.245823 0.146524 2 8 0 0.125489 0.303287 0.912755 3 8 0 1.365162 -0.303287 1.351045 4 1 0 2.021563 0.245823 0.896342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969091 0.000000 3 O 1.897014 1.448040 0.000000 4 H 2.302557 1.897015 0.969091 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.1009383 26.1070904 25.9957310 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8183537703 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001461 0.004279 -0.004118 Rot= 0.999999 -0.000349 0.000000 0.000988 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605862851 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001097836 -0.001466717 0.001404636 2 8 0.001341375 0.001915449 -0.001319077 3 8 -0.000214654 -0.001914899 -0.001868378 4 1 -0.000028886 0.001466167 0.001782818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001915449 RMS 0.001445406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004137516 RMS 0.001692356 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 95 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.85296417D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066694 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83132 -0.00003 0.00000 -0.00006 -0.00006 1.83125 R2 2.73640 -0.00005 0.00000 0.00015 0.00015 2.73655 R3 1.83132 -0.00003 0.00000 -0.00006 -0.00006 1.83125 A1 1.77266 -0.00018 0.00000 -0.00082 -0.00082 1.77184 A2 1.77266 -0.00018 0.00000 -0.00082 -0.00082 1.77184 D1 1.64061 0.00414 0.00000 0.00000 -0.00000 1.64061 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.001022 0.001800 YES RMS Displacement 0.000667 0.001200 YES Predicted change in Energy=-1.426482D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9691 -DE/DX = 0.0 ! ! R2 R(2,3) 1.448 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9691 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.566 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.566 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 94.0 -DE/DX = 0.0041 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00652224 RMS(Int)= 0.00004003 Iteration 2 RMS(Cart)= 0.00002771 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.102597 -0.247820 0.148520 2 8 0 0.127347 0.305349 0.910231 3 8 0 1.365304 -0.305349 1.347914 4 1 0 2.022915 0.247820 0.900002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969058 0.000000 3 O 1.896467 1.448121 0.000000 4 H 2.308286 1.896468 0.969058 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.1139695 26.1260581 25.9754283 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8180542124 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001473 0.004220 -0.004155 Rot= 0.999999 -0.000345 -0.000000 0.000975 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605933544 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001041714 -0.001379433 0.001349445 2 8 0.001271724 0.001805354 -0.001268689 3 8 -0.000191946 -0.001804919 -0.001785432 4 1 -0.000038065 0.001378998 0.001704676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001805354 RMS 0.001371936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003930533 RMS 0.001607957 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 96 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.82493816D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065997 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83125 -0.00003 0.00000 -0.00006 -0.00006 1.83119 R2 2.73655 -0.00004 0.00000 0.00017 0.00017 2.73672 R3 1.83125 -0.00003 0.00000 -0.00006 -0.00006 1.83119 A1 1.77184 -0.00017 0.00000 -0.00082 -0.00082 1.77102 A2 1.77184 -0.00017 0.00000 -0.00082 -0.00082 1.77102 D1 1.65806 0.00393 0.00000 0.00000 -0.00000 1.65806 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.001009 0.001800 YES RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-1.412469D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9691 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4481 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9691 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.5189 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.519 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 95.0 -DE/DX = 0.0039 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00652749 RMS(Int)= 0.00004002 Iteration 2 RMS(Cart)= 0.00002768 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.105953 -0.249798 0.150542 2 8 0 0.129205 0.307383 0.907679 3 8 0 1.365463 -0.307383 1.344762 4 1 0 2.024254 0.249798 0.903684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969024 0.000000 3 O 1.895928 1.448211 0.000000 4 H 2.314002 1.895928 0.969024 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.1277845 26.1447549 25.9548993 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8176183115 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001486 0.004161 -0.004190 Rot= 0.999999 -0.000340 0.000000 0.000961 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606000618 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000984964 -0.001293637 0.001292810 2 8 0.001201537 0.001697309 -0.001216718 3 8 -0.000170083 -0.001696974 -0.001701086 4 1 -0.000046490 0.001293302 0.001624994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701086 RMS 0.001298643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003723349 RMS 0.001523488 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 97 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.79708810D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065293 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83119 -0.00003 0.00000 -0.00007 -0.00007 1.83112 R2 2.73672 -0.00004 0.00000 0.00018 0.00018 2.73691 R3 1.83119 -0.00003 0.00000 -0.00007 -0.00007 1.83112 A1 1.77102 -0.00017 0.00000 -0.00082 -0.00082 1.77020 A2 1.77102 -0.00017 0.00000 -0.00082 -0.00082 1.77020 D1 1.67552 0.00372 0.00000 0.00000 0.00000 1.67552 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.000997 0.001800 YES RMS Displacement 0.000653 0.001200 YES Predicted change in Energy=-1.398544D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.969 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4482 -DE/DX = 0.0 ! ! R3 R(3,4) 0.969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.472 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.472 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 96.0 -DE/DX = 0.0037 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00653241 RMS(Int)= 0.00004000 Iteration 2 RMS(Cart)= 0.00002766 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.109314 -0.251757 0.152589 2 8 0 0.131062 0.309391 0.905100 3 8 0 1.365640 -0.309391 1.341589 4 1 0 2.025581 0.251757 0.907389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968989 0.000000 3 O 1.895397 1.448308 0.000000 4 H 2.319704 1.895397 0.968989 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.1423077 26.1631777 25.9341558 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8170475502 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001498 0.004103 -0.004226 Rot= 0.999999 -0.000335 -0.000000 0.000948 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606064074 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000927923 -0.001209350 0.001234685 2 8 0.001131207 0.001591350 -0.001163295 3 8 -0.000148769 -0.001591130 -0.001615349 4 1 -0.000054515 0.001209130 0.001543959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001615349 RMS 0.001225604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003516207 RMS 0.001439052 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 98 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.76906221D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064578 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83112 -0.00003 0.00000 -0.00007 -0.00007 1.83106 R2 2.73691 -0.00003 0.00000 0.00020 0.00020 2.73710 R3 1.83112 -0.00003 0.00000 -0.00007 -0.00007 1.83106 A1 1.77020 -0.00017 0.00000 -0.00081 -0.00081 1.76939 A2 1.77020 -0.00017 0.00000 -0.00081 -0.00081 1.76939 D1 1.69297 0.00352 0.00000 0.00000 0.00000 1.69297 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.000983 0.001800 YES RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-1.384531D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.969 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4483 -DE/DX = 0.0 ! ! R3 R(3,4) 0.969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.4252 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.4252 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 97.0 -DE/DX = 0.0035 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00653701 RMS(Int)= 0.00003999 Iteration 2 RMS(Cart)= 0.00002764 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.112679 -0.253696 0.154662 2 8 0 0.132919 0.311372 0.902493 3 8 0 1.365834 -0.311372 1.338395 4 1 0 2.026894 0.253696 0.911116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968953 0.000000 3 O 1.894874 1.448414 0.000000 4 H 2.325390 1.894873 0.968953 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.1575319 26.1813232 25.9132092 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8163439907 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001511 0.004044 -0.004261 Rot= 1.000000 -0.000330 0.000000 0.000934 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606123914 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000870462 -0.001126739 0.001175310 2 8 0.001060585 0.001487668 -0.001108477 3 8 -0.000128370 -0.001487522 -0.001528497 4 1 -0.000061753 0.001126593 0.001461663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001528497 RMS 0.001152906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003309351 RMS 0.001354751 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 99 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.74131034D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063859 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83106 -0.00003 0.00000 -0.00007 -0.00007 1.83099 R2 2.73710 -0.00003 0.00000 0.00021 0.00021 2.73732 R3 1.83106 -0.00003 0.00000 -0.00007 -0.00007 1.83099 A1 1.76939 -0.00017 0.00000 -0.00081 -0.00081 1.76858 A2 1.76939 -0.00017 0.00000 -0.00081 -0.00081 1.76858 D1 1.71042 0.00331 0.00000 0.00000 0.00000 1.71042 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.000971 0.001800 YES RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-1.370655D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.969 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4484 -DE/DX = 0.0 ! ! R3 R(3,4) 0.969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.3786 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.3785 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 98.0 -DE/DX = 0.0033 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00654128 RMS(Int)= 0.00003998 Iteration 2 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.116045 -0.255615 0.156762 2 8 0 0.134774 0.313326 0.899860 3 8 0 1.366046 -0.313327 1.335181 4 1 0 2.028194 0.255616 0.914865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968917 0.000000 3 O 1.894359 1.448527 0.000000 4 H 2.331059 1.894358 0.968917 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.1733880 26.1991886 25.8920713 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8155092730 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001523 0.003986 -0.004296 Rot= 1.000000 -0.000326 -0.000000 0.000921 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606180145 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000812922 -0.001045830 0.001114643 2 8 0.000990074 0.001386300 -0.001052392 3 8 -0.000108612 -0.001386227 -0.001440542 4 1 -0.000068540 0.001045757 0.001378290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440542 RMS 0.001080633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003103039 RMS 0.001270692 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 100 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.71359278D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063133 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83099 -0.00003 0.00000 -0.00007 -0.00007 1.83092 R2 2.73732 -0.00002 0.00000 0.00023 0.00023 2.73755 R3 1.83099 -0.00003 0.00000 -0.00007 -0.00007 1.83092 A1 1.76858 -0.00017 0.00000 -0.00081 -0.00081 1.76777 A2 1.76858 -0.00017 0.00000 -0.00081 -0.00081 1.76777 D1 1.72788 0.00310 0.00000 0.00000 0.00000 1.72788 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.000957 0.001800 YES RMS Displacement 0.000631 0.001200 YES Predicted change in Energy=-1.356796D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4485 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9689 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.3322 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.3321 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 99.0 -DE/DX = 0.0031 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00654524 RMS(Int)= 0.00003996 Iteration 2 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.119414 -0.257515 0.158886 2 8 0 0.136629 0.315254 0.897199 3 8 0 1.366276 -0.315254 1.331946 4 1 0 2.029478 0.257515 0.918634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968880 0.000000 3 O 1.893853 1.448647 0.000000 4 H 2.336709 1.893851 0.968880 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.1898598 26.2167707 25.8707536 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8145455999 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001536 0.003928 -0.004331 Rot= 1.000000 -0.000321 0.000000 0.000907 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606232779 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000755173 -0.000966790 0.001052930 2 8 0.000919532 0.001287428 -0.000995102 3 8 -0.000089869 -0.001287377 -0.001351775 4 1 -0.000074490 0.000966739 0.001293947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351775 RMS 0.001008878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002897526 RMS 0.001186986 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 101 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.68634998D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062407 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83092 -0.00003 0.00000 -0.00007 -0.00007 1.83085 R2 2.73755 -0.00002 0.00000 0.00024 0.00024 2.73779 R3 1.83092 -0.00003 0.00000 -0.00007 -0.00007 1.83085 A1 1.76777 -0.00017 0.00000 -0.00080 -0.00080 1.76697 A2 1.76777 -0.00017 0.00000 -0.00080 -0.00080 1.76697 D1 1.74533 0.00290 0.00000 0.00000 -0.00000 1.74533 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.000945 0.001800 YES RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-1.343175D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4486 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9689 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.286 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.2858 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 100.0 -DE/DX = 0.0029 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00654888 RMS(Int)= 0.00003995 Iteration 2 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.122783 -0.259395 0.161037 2 8 0 0.138481 0.317155 0.894512 3 8 0 1.366524 -0.317155 1.328692 4 1 0 2.030746 0.259395 0.922425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968842 0.000000 3 O 1.893354 1.448775 0.000000 4 H 2.342337 1.893352 0.968842 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.2068653 26.2340677 25.8492684 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8134549004 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001547 0.003870 -0.004365 Rot= 1.000000 -0.000316 -0.000000 0.000894 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606281833 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000697567 -0.000889635 0.000990139 2 8 0.000849364 0.001191074 -0.000936752 3 8 -0.000071842 -0.001191038 -0.001262216 4 1 -0.000079955 0.000889599 0.001208829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262216 RMS 0.000937727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002693083 RMS 0.001103747 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 102 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.65924415D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061678 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83085 -0.00003 0.00000 -0.00007 -0.00007 1.83077 R2 2.73779 -0.00001 0.00000 0.00026 0.00026 2.73804 R3 1.83085 -0.00003 0.00000 -0.00007 -0.00007 1.83077 A1 1.76697 -0.00017 0.00000 -0.00080 -0.00080 1.76617 A2 1.76697 -0.00017 0.00000 -0.00080 -0.00080 1.76617 D1 1.76278 0.00269 0.00000 0.00000 -0.00000 1.76278 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000617 0.001200 YES Predicted change in Energy=-1.329622D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9688 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4488 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9688 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.2399 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.2397 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 101.0 -DE/DX = 0.0027 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00655221 RMS(Int)= 0.00003994 Iteration 2 RMS(Cart)= 0.00002764 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.126153 -0.261255 0.163214 2 8 0 0.140333 0.319029 0.891799 3 8 0 1.366790 -0.319029 1.325418 4 1 0 2.031998 0.261256 0.926236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968804 0.000000 3 O 1.892864 1.448910 0.000000 4 H 2.347943 1.892861 0.968803 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.2243816 26.2510769 25.8276275 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8122395143 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.51D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001559 0.003812 -0.004399 Rot= 1.000000 -0.000311 0.000000 0.000881 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606327326 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000639974 -0.000814520 0.000926521 2 8 0.000779431 0.001097405 -0.000877411 3 8 -0.000054901 -0.001097337 -0.001172175 4 1 -0.000084556 0.000814452 0.001123065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172175 RMS 0.000867277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002489977 RMS 0.001021090 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 103 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.63265479D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060950 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83077 -0.00003 0.00000 -0.00007 -0.00007 1.83070 R2 2.73804 -0.00001 0.00000 0.00027 0.00027 2.73831 R3 1.83077 -0.00003 0.00000 -0.00007 -0.00007 1.83070 A1 1.76617 -0.00016 0.00000 -0.00080 -0.00080 1.76537 A2 1.76617 -0.00016 0.00000 -0.00080 -0.00080 1.76537 D1 1.78024 0.00249 0.00000 0.00000 0.00000 1.78024 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.000919 0.001800 YES RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-1.316327D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9688 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4489 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9688 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.1941 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.1938 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 102.0 -DE/DX = 0.0025 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00655525 RMS(Int)= 0.00003992 Iteration 2 RMS(Cart)= 0.00002765 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.129521 -0.263095 0.165416 2 8 0 0.142182 0.320877 0.889059 3 8 0 1.367074 -0.320877 1.322125 4 1 0 2.033234 0.263095 0.930066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968765 0.000000 3 O 1.892382 1.449053 0.000000 4 H 2.353524 1.892379 0.968764 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.2423224 26.2677968 25.8058434 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8109016528 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.51D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001571 0.003755 -0.004432 Rot= 1.000000 -0.000307 -0.000000 0.000867 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606369286 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000582739 -0.000741459 0.000862051 2 8 0.000710130 0.001006435 -0.000817218 3 8 -0.000038761 -0.001006336 -0.001081687 4 1 -0.000088630 0.000741360 0.001036854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081687 RMS 0.000797617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002288483 RMS 0.000939138 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 104 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.60618662D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060222 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83070 -0.00003 0.00000 -0.00007 -0.00007 1.83063 R2 2.73831 -0.00000 0.00000 0.00028 0.00028 2.73859 R3 1.83070 -0.00003 0.00000 -0.00007 -0.00007 1.83063 A1 1.76537 -0.00016 0.00000 -0.00079 -0.00079 1.76458 A2 1.76537 -0.00016 0.00000 -0.00079 -0.00079 1.76458 D1 1.79769 0.00229 0.00000 0.00000 0.00000 1.79769 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.000905 0.001800 YES RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-1.303093D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9688 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4491 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9688 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.1485 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.1482 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 103.0 -DE/DX = 0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00655799 RMS(Int)= 0.00003991 Iteration 2 RMS(Cart)= 0.00002767 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.132888 -0.264915 0.167645 2 8 0 0.144030 0.322698 0.886294 3 8 0 1.367375 -0.322699 1.318813 4 1 0 2.034452 0.264915 0.933915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968726 0.000000 3 O 1.891908 1.449202 0.000000 4 H 2.359078 1.891905 0.968725 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.2606551 26.2842259 25.7839286 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8094439873 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.51D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001583 0.003697 -0.004465 Rot= 1.000000 -0.000302 0.000000 0.000854 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606407743 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000525759 -0.000670574 0.000796979 2 8 0.000641343 0.000918299 -0.000756267 3 8 -0.000023721 -0.000918143 -0.000991064 4 1 -0.000091863 0.000670418 0.000950351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991064 RMS 0.000728848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002088873 RMS 0.000858012 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 105 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.58010598D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059495 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83063 -0.00003 0.00000 -0.00008 -0.00008 1.83055 R2 2.73859 0.00000 0.00000 0.00029 0.00029 2.73889 R3 1.83063 -0.00003 0.00000 -0.00007 -0.00007 1.83055 A1 1.76458 -0.00016 0.00000 -0.00079 -0.00079 1.76379 A2 1.76458 -0.00016 0.00000 -0.00079 -0.00079 1.76379 D1 1.81514 0.00209 0.00000 0.00000 -0.00000 1.81514 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.000893 0.001800 YES RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-1.290053D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9687 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4492 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9687 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.1031 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.1028 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 104.0 -DE/DX = 0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656044 RMS(Int)= 0.00003990 Iteration 2 RMS(Cart)= 0.00002769 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.136252 -0.266714 0.169899 2 8 0 0.145875 0.324494 0.883502 3 8 0 1.367695 -0.324494 1.315482 4 1 0 2.035652 0.266715 0.937783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968686 0.000000 3 O 1.891442 1.449357 0.000000 4 H 2.364605 1.891439 0.968686 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.2793036 26.3003630 25.7618956 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8078689944 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.51D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001594 0.003641 -0.004498 Rot= 1.000000 -0.000297 -0.000000 0.000841 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606442732 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000469326 -0.000601894 0.000731312 2 8 0.000573420 0.000833019 -0.000694681 3 8 -0.000009590 -0.000832818 -0.000900377 4 1 -0.000094503 0.000601693 0.000863746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900377 RMS 0.000661063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001891423 RMS 0.000777841 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 106 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.55406232D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058769 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83055 -0.00003 0.00000 -0.00008 -0.00008 1.83048 R2 2.73889 0.00000 0.00000 0.00031 0.00031 2.73919 R3 1.83055 -0.00003 0.00000 -0.00008 -0.00008 1.83048 A1 1.76379 -0.00016 0.00000 -0.00078 -0.00078 1.76301 A2 1.76379 -0.00016 0.00000 -0.00078 -0.00078 1.76300 D1 1.83260 0.00189 0.00000 0.00000 0.00000 1.83260 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.000879 0.001800 YES RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-1.277031D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9687 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4494 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9687 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.0579 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.0576 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 105.0 -DE/DX = 0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656260 RMS(Int)= 0.00003989 Iteration 2 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.139612 -0.268493 0.172179 2 8 0 0.147717 0.326263 0.880686 3 8 0 1.368032 -0.326264 1.312133 4 1 0 2.036832 0.268494 0.941669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968646 0.000000 3 O 1.890985 1.449519 0.000000 4 H 2.370101 1.890982 0.968646 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.2982244 26.3162078 25.7397580 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8061799252 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.51D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001605 0.003584 -0.004530 Rot= 1.000000 -0.000293 0.000000 0.000828 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606474293 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000413430 -0.000535498 0.000665251 2 8 0.000506328 0.000750690 -0.000632576 3 8 0.000003494 -0.000750444 -0.000809889 4 1 -0.000096393 0.000535252 0.000777214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809889 RMS 0.000594365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001696405 RMS 0.000698759 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 107 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.52821966D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058045 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83048 -0.00004 0.00000 -0.00008 -0.00008 1.83040 R2 2.73919 0.00001 0.00000 0.00032 0.00032 2.73951 R3 1.83048 -0.00004 0.00000 -0.00008 -0.00008 1.83040 A1 1.76301 -0.00016 0.00000 -0.00078 -0.00078 1.76223 A2 1.76300 -0.00016 0.00000 -0.00078 -0.00078 1.76223 D1 1.85005 0.00170 0.00000 0.00000 0.00000 1.85005 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.000867 0.001800 YES RMS Displacement 0.000581 0.001200 YES Predicted change in Energy=-1.264110D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9686 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4495 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9686 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.013 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 101.0127 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 106.0 -DE/DX = 0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656449 RMS(Int)= 0.00003987 Iteration 2 RMS(Cart)= 0.00002776 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.142969 -0.270251 0.174485 2 8 0 0.149557 0.328007 0.877843 3 8 0 1.368387 -0.328007 1.308766 4 1 0 2.037993 0.270252 0.945572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968606 0.000000 3 O 1.890535 1.449688 0.000000 4 H 2.375566 1.890533 0.968606 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.3173577 26.3317597 25.7175284 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8043795221 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.50D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001616 0.003527 -0.004562 Rot= 1.000000 -0.000288 -0.000000 0.000815 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606502470 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000358215 -0.000471425 0.000598917 2 8 0.000440252 0.000671342 -0.000570093 3 8 0.000015545 -0.000671068 -0.000719760 4 1 -0.000097583 0.000471151 0.000690936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719760 RMS 0.000528860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001504091 RMS 0.000620908 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 108 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.50229135D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057322 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83040 -0.00004 0.00000 -0.00008 -0.00008 1.83032 R2 2.73951 0.00001 0.00000 0.00033 0.00033 2.73984 R3 1.83040 -0.00004 0.00000 -0.00008 -0.00008 1.83032 A1 1.76223 -0.00016 0.00000 -0.00078 -0.00078 1.76145 A2 1.76223 -0.00016 0.00000 -0.00077 -0.00077 1.76145 D1 1.86750 0.00150 0.00000 0.00000 -0.00000 1.86750 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.000854 0.001800 YES RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-1.251146D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9686 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4497 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9686 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.9683 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 100.9681 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 107.0 -DE/DX = 0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656611 RMS(Int)= 0.00003986 Iteration 2 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.146320 -0.271989 0.176818 2 8 0 0.151394 0.329725 0.874976 3 8 0 1.368760 -0.329725 1.305381 4 1 0 2.039134 0.271989 0.949492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968565 0.000000 3 O 1.890094 1.449862 0.000000 4 H 2.380998 1.890092 0.968565 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.3366617 26.3470192 25.6952207 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8024715104 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.50D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001627 0.003471 -0.004594 Rot= 1.000000 -0.000284 -0.000000 0.000802 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606527314 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000303850 -0.000409734 0.000532378 2 8 0.000375377 0.000595049 -0.000507322 3 8 0.000026623 -0.000594768 -0.000630132 4 1 -0.000098149 0.000409453 0.000605076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630132 RMS 0.000464662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001314740 RMS 0.000544445 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 109 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.47646209D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056603 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83032 -0.00004 0.00000 -0.00008 -0.00008 1.83025 R2 2.73984 0.00002 0.00000 0.00034 0.00034 2.74018 R3 1.83032 -0.00004 0.00000 -0.00008 -0.00008 1.83025 A1 1.76145 -0.00015 0.00000 -0.00077 -0.00077 1.76068 A2 1.76145 -0.00015 0.00000 -0.00077 -0.00077 1.76068 D1 1.88496 0.00131 0.00000 0.00000 -0.00000 1.88496 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.000841 0.001800 YES RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-1.238231D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9686 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4499 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9686 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.9238 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 100.9237 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 108.0 -DE/DX = 0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656746 RMS(Int)= 0.00003985 Iteration 2 RMS(Cart)= 0.00002784 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.149665 -0.273706 0.179176 2 8 0 0.153229 0.331416 0.872084 3 8 0 1.369151 -0.331417 1.301978 4 1 0 2.040254 0.273706 0.953429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968525 0.000000 3 O 1.889661 1.450042 0.000000 4 H 2.386394 1.889659 0.968525 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.3560778 26.3619864 25.6728481 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8004590876 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.50D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001638 0.003415 -0.004625 Rot= 1.000000 -0.000279 -0.000000 0.000789 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606548879 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000250298 -0.000350445 0.000465911 2 8 0.000311640 0.000521823 -0.000444458 3 8 0.000036597 -0.000521552 -0.000541274 4 1 -0.000097940 0.000350174 0.000519820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541274 RMS 0.000401897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001128611 RMS 0.000469552 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 110 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.45041561D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055884 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83025 -0.00004 0.00000 -0.00008 -0.00008 1.83017 R2 2.74018 0.00002 0.00000 0.00035 0.00035 2.74053 R3 1.83025 -0.00004 0.00000 -0.00008 -0.00008 1.83017 A1 1.76068 -0.00015 0.00000 -0.00077 -0.00077 1.75992 A2 1.76068 -0.00015 0.00000 -0.00076 -0.00076 1.75992 D1 1.90241 0.00113 0.00000 0.00000 -0.00000 1.90241 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.000828 0.001800 YES RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-1.225208D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9685 -DE/DX = 0.0 ! ! R2 R(2,3) 1.45 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9685 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.8797 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 100.8796 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 109.0 -DE/DX = 0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656856 RMS(Int)= 0.00003984 Iteration 2 RMS(Cart)= 0.00002788 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.153004 -0.275402 0.181560 2 8 0 0.155060 0.333083 0.869168 3 8 0 1.369559 -0.333083 1.298558 4 1 0 2.041353 0.275402 0.957382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968484 0.000000 3 O 1.889235 1.450228 0.000000 4 H 2.391754 1.889235 0.968485 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.3755806 26.3766620 25.6504242 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7983460778 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.50D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001648 0.003360 -0.004656 Rot= 1.000000 -0.000274 -0.000000 0.000776 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606567222 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000197855 -0.000293620 0.000399468 2 8 0.000249413 0.000451731 -0.000381546 3 8 0.000045616 -0.000451502 -0.000453216 4 1 -0.000097173 0.000293391 0.000435293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453216 RMS 0.000340725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000945937 RMS 0.000396456 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 111 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.42442941D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055172 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83017 -0.00004 0.00000 -0.00008 -0.00008 1.83009 R2 2.74053 0.00002 0.00000 0.00036 0.00036 2.74089 R3 1.83017 -0.00004 0.00000 -0.00008 -0.00008 1.83009 A1 1.75992 -0.00015 0.00000 -0.00076 -0.00076 1.75916 A2 1.75992 -0.00015 0.00000 -0.00076 -0.00076 1.75916 D1 1.91986 0.00095 0.00000 0.00000 0.00000 1.91986 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.000815 0.001800 YES RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-1.212215D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9685 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4502 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9685 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.8358 -DE/DX = -0.0002 ! ! A2 A(2,3,4) 100.8358 -DE/DX = -0.0002 ! ! D1 D(1,2,3,4) 110.0 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656940 RMS(Int)= 0.00003982 Iteration 2 RMS(Cart)= 0.00002793 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.156334 -0.277077 0.183969 2 8 0 0.156889 0.334724 0.866227 3 8 0 1.369985 -0.334724 1.295121 4 1 0 2.042429 0.277077 0.961350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968444 0.000000 3 O 1.888818 1.450419 0.000000 4 H 2.397075 1.888818 0.968444 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.3951016 26.3910475 25.6279632 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7961362448 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.49D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001659 0.003304 -0.004686 Rot= 1.000000 -0.000270 -0.000000 0.000763 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606582406 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000146387 -0.000239253 0.000333401 2 8 0.000188490 0.000384762 -0.000318812 3 8 0.000053510 -0.000384584 -0.000366272 4 1 -0.000095613 0.000239074 0.000351684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384762 RMS 0.000281357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000766950 RMS 0.000325487 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 112 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.39809815D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054460 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83009 -0.00004 0.00000 -0.00008 -0.00008 1.83002 R2 2.74089 0.00003 0.00000 0.00037 0.00037 2.74126 R3 1.83009 -0.00004 0.00000 -0.00008 -0.00008 1.83002 A1 1.75916 -0.00015 0.00000 -0.00076 -0.00076 1.75840 A2 1.75916 -0.00015 0.00000 -0.00075 -0.00075 1.75840 D1 1.93732 0.00077 0.00000 0.00000 0.00000 1.93732 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.000802 0.001800 YES RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-1.199049D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9684 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4504 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9684 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.7922 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.7922 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 111.0 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00657001 RMS(Int)= 0.00003981 Iteration 2 RMS(Cart)= 0.00002798 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.159657 -0.278731 0.186405 2 8 0 0.158714 0.336339 0.863262 3 8 0 1.370429 -0.336339 1.291667 4 1 0 2.043483 0.278731 0.965333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968404 0.000000 3 O 1.888409 1.450614 0.000000 4 H 2.402356 1.888410 0.968404 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.4146250 26.4051435 25.6054782 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7938334992 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.49D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001670 0.003249 -0.004716 Rot= 1.000000 -0.000265 -0.000000 0.000750 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606594497 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000096213 -0.000187394 0.000267633 2 8 0.000129275 0.000320969 -0.000256294 3 8 0.000060450 -0.000320864 -0.000280434 4 1 -0.000093513 0.000187290 0.000269095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320969 RMS 0.000224148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591853 RMS 0.000257205 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 113 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.37173414D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053754 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83002 -0.00004 0.00000 -0.00008 -0.00008 1.82994 R2 2.74126 0.00003 0.00000 0.00038 0.00038 2.74164 R3 1.83002 -0.00004 0.00000 -0.00008 -0.00008 1.82994 A1 1.75840 -0.00015 0.00000 -0.00075 -0.00075 1.75765 A2 1.75840 -0.00015 0.00000 -0.00075 -0.00075 1.75765 D1 1.95477 0.00059 0.00000 0.00000 0.00000 1.95477 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.000789 0.001800 YES RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-1.185867D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9684 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4506 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9684 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.7489 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.749 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 112.0 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00657037 RMS(Int)= 0.00003980 Iteration 2 RMS(Cart)= 0.00002804 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.162970 -0.280363 0.188867 2 8 0 0.160536 0.337929 0.860273 3 8 0 1.370891 -0.337929 1.288198 4 1 0 2.044513 0.280363 0.969330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968363 0.000000 3 O 1.888007 1.450815 0.000000 4 H 2.407596 1.888009 0.968364 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.4340856 26.4189521 25.5829836 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7914418395 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.49D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001681 0.003194 -0.004746 Rot= 1.000000 -0.000261 -0.000000 0.000738 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606603565 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000047202 -0.000138034 0.000202479 2 8 0.000071583 0.000260328 -0.000194187 3 8 0.000066271 -0.000260294 -0.000195991 4 1 -0.000090652 0.000138000 0.000187699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260328 RMS 0.000169787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420844 RMS 0.000192767 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 114 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.34491010D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053051 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82994 -0.00004 0.00000 -0.00008 -0.00008 1.82987 R2 2.74164 0.00003 0.00000 0.00039 0.00039 2.74203 R3 1.82994 -0.00004 0.00000 -0.00008 -0.00008 1.82987 A1 1.75765 -0.00014 0.00000 -0.00074 -0.00074 1.75691 A2 1.75765 -0.00014 0.00000 -0.00074 -0.00074 1.75691 D1 1.97222 0.00042 0.00000 0.00000 0.00000 1.97222 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.000777 0.001800 YES RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-1.172455D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9684 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4508 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9684 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.706 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.7061 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 113.0 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00657051 RMS(Int)= 0.00003979 Iteration 2 RMS(Cart)= 0.00002810 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.166274 -0.281975 0.191354 2 8 0 0.162354 0.339494 0.857260 3 8 0 1.371370 -0.339494 1.284711 4 1 0 2.045518 0.281974 0.973341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968323 0.000000 3 O 1.887614 1.451020 0.000000 4 H 2.412792 1.887615 0.968324 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.4534599 26.4324750 25.5604932 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7889655608 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.48D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001691 0.003140 -0.004775 Rot= 1.000000 -0.000256 -0.000000 0.000725 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606609682 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000410 -0.000091190 0.000137926 2 8 0.000015689 0.000202863 -0.000132567 3 8 0.000071125 -0.000202904 -0.000112963 4 1 -0.000087224 0.000091230 0.000107603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202904 RMS 0.000120004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254099 RMS 0.000135178 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 115 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.31792160D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052352 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82987 -0.00004 0.00000 -0.00008 -0.00008 1.82979 R2 2.74203 0.00004 0.00000 0.00040 0.00040 2.74243 R3 1.82987 -0.00004 0.00000 -0.00008 -0.00008 1.82979 A1 1.75691 -0.00014 0.00000 -0.00074 -0.00074 1.75617 A2 1.75691 -0.00014 0.00000 -0.00074 -0.00074 1.75617 D1 1.98968 0.00025 0.00000 0.00000 0.00000 1.98968 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.000764 0.001800 YES RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-1.158961D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9683 -DE/DX = 0.0 ! ! R2 R(2,3) 1.451 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9683 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.6633 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.6634 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 114.0 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00657043 RMS(Int)= 0.00003978 Iteration 2 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.169566 -0.283564 0.193868 2 8 0 0.164169 0.341034 0.854224 3 8 0 1.371867 -0.341034 1.281210 4 1 0 2.046499 0.283564 0.977365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968284 0.000000 3 O 1.887228 1.451229 0.000000 4 H 2.417943 1.887230 0.968284 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.4726963 26.4457139 25.5380204 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7864085173 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.48D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001701 0.003085 -0.004804 Rot= 1.000000 -0.000252 0.000000 0.000713 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606612925 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000046636 -0.000046855 0.000074158 2 8 -0.000038426 0.000148545 -0.000071560 3 8 0.000074942 -0.000148649 -0.000031551 4 1 -0.000083152 0.000046959 0.000028953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148649 RMS 0.000080208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141518 RMS 0.000093751 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 116 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.29038939D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051657 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82979 -0.00004 0.00000 -0.00007 -0.00007 1.82972 R2 2.74243 0.00004 0.00000 0.00040 0.00040 2.74283 R3 1.82979 -0.00004 0.00000 -0.00008 -0.00008 1.82972 A1 1.75617 -0.00014 0.00000 -0.00073 -0.00073 1.75544 A2 1.75617 -0.00014 0.00000 -0.00073 -0.00073 1.75544 D1 2.00713 0.00009 0.00000 0.00000 0.00000 2.00713 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-1.145195D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9683 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4512 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9683 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.621 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.6211 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 115.0 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00657013 RMS(Int)= 0.00003976 Iteration 2 RMS(Cart)= 0.00002823 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.172847 -0.285132 0.196407 2 8 0 0.165980 0.342549 0.851165 3 8 0 1.372381 -0.342549 1.277692 4 1 0 2.047455 0.285132 0.981402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968244 0.000000 3 O 1.886850 1.451443 0.000000 4 H 2.423048 1.886851 0.968244 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.4917620 26.4586713 25.5155795 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7837753066 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.47D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001711 0.003031 -0.004832 Rot= 1.000000 -0.000248 0.000000 0.000700 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606613372 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000091430 -0.000005027 0.000011287 2 8 -0.000090724 0.000097376 -0.000011286 3 8 0.000077726 -0.000097532 0.000048133 4 1 -0.000078433 0.000005183 -0.000048133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097532 RMS 0.000066281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139783 RMS 0.000089359 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 117 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.26261557D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050967 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82972 -0.00004 0.00000 -0.00007 -0.00007 1.82964 R2 2.74283 0.00004 0.00000 0.00041 0.00041 2.74324 R3 1.82972 -0.00004 0.00000 -0.00007 -0.00007 1.82964 A1 1.75544 -0.00014 0.00000 -0.00073 -0.00073 1.75471 A2 1.75544 -0.00014 0.00000 -0.00073 -0.00073 1.75471 D1 2.02458 -0.00007 0.00000 0.00000 0.00000 2.02458 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.000739 0.001800 YES RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-1.131308D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9682 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4514 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9682 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.579 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.5791 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 116.0 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656962 RMS(Int)= 0.00003975 Iteration 2 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.176116 -0.286679 0.198972 2 8 0 0.167788 0.344039 0.848084 3 8 0 1.372912 -0.344039 1.274160 4 1 0 2.048385 0.286678 0.985452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968205 0.000000 3 O 1.886480 1.451660 0.000000 4 H 2.428104 1.886480 0.968204 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.5106073 26.4713491 25.4931837 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7810697707 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.47D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001721 0.002978 -0.004860 Rot= 1.000000 -0.000243 0.000000 0.000688 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606611105 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000134641 0.000034327 -0.000050637 2 8 -0.000141035 0.000049300 0.000048157 3 8 0.000079619 -0.000049496 0.000126007 4 1 -0.000073225 -0.000034131 -0.000123526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141035 RMS 0.000088017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218957 RMS 0.000122992 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 118 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.23425223D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050279 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82964 -0.00004 0.00000 -0.00007 -0.00007 1.82957 R2 2.74324 0.00005 0.00000 0.00042 0.00042 2.74366 R3 1.82964 -0.00004 0.00000 -0.00007 -0.00007 1.82957 A1 1.75471 -0.00014 0.00000 -0.00072 -0.00072 1.75399 A2 1.75471 -0.00014 0.00000 -0.00072 -0.00072 1.75399 D1 2.04204 -0.00022 0.00000 0.00000 -0.00000 2.04204 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.000727 0.001800 YES RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-1.117126D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9682 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4517 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9682 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.5374 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.5374 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 117.0 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656892 RMS(Int)= 0.00003974 Iteration 2 RMS(Cart)= 0.00002837 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.179371 -0.288203 0.201563 2 8 0 0.169591 0.345504 0.844979 3 8 0 1.373461 -0.345504 1.270612 4 1 0 2.049288 0.288203 0.989513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968166 0.000000 3 O 1.886117 1.451880 0.000000 4 H 2.433111 1.886116 0.968165 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.5292088 26.4837494 25.4708464 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7782963046 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.47D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001731 0.002924 -0.004888 Rot= 1.000000 -0.000239 0.000000 0.000676 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606606206 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000176380 0.000071191 -0.000111424 2 8 -0.000189480 0.000004324 0.000106664 3 8 0.000080424 -0.000004542 0.000201876 4 1 -0.000067324 -0.000070973 -0.000197116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201876 RMS 0.000126346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367115 RMS 0.000171688 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 119 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.20562502D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049598 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82957 -0.00004 0.00000 -0.00007 -0.00007 1.82949 R2 2.74366 0.00005 0.00000 0.00042 0.00042 2.74408 R3 1.82957 -0.00004 0.00000 -0.00007 -0.00007 1.82949 A1 1.75399 -0.00014 0.00000 -0.00071 -0.00071 1.75327 A2 1.75399 -0.00014 0.00000 -0.00072 -0.00072 1.75327 D1 2.05949 -0.00037 0.00000 0.00000 0.00000 2.05949 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.000715 0.001800 YES RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-1.102813D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9682 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4519 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9682 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.4961 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.4961 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 118.0 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656802 RMS(Int)= 0.00003973 Iteration 2 RMS(Cart)= 0.00002844 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.182613 -0.289706 0.204179 2 8 0 0.171391 0.346945 0.841853 3 8 0 1.374026 -0.346945 1.267049 4 1 0 2.050164 0.289706 0.993585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968127 0.000000 3 O 1.885761 1.452104 0.000000 4 H 2.438067 1.885759 0.968126 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.5475029 26.4958752 25.4485815 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7754591398 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.46D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001740 0.002872 -0.004915 Rot= 1.000000 -0.000234 0.000000 0.000663 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606598762 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000216396 0.000105641 -0.000171082 2 8 -0.000235811 -0.000037647 0.000164117 3 8 0.000080472 0.000037419 0.000275742 4 1 -0.000061057 -0.000105413 -0.000268777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275742 RMS 0.000168870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510292 RMS 0.000224261 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 120 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.17635043D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048918 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82949 -0.00004 0.00000 -0.00007 -0.00007 1.82942 R2 2.74408 0.00005 0.00000 0.00043 0.00043 2.74451 R3 1.82949 -0.00004 0.00000 -0.00007 -0.00007 1.82942 A1 1.75327 -0.00013 0.00000 -0.00071 -0.00071 1.75257 A2 1.75327 -0.00013 0.00000 -0.00071 -0.00071 1.75256 D1 2.07694 -0.00051 0.00000 0.00000 0.00000 2.07694 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-1.088175D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9681 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4521 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9681 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.4552 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.4551 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 119.0 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656694 RMS(Int)= 0.00003972 Iteration 2 RMS(Cart)= 0.00002851 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.185840 -0.291186 0.206822 2 8 0 0.173187 0.348361 0.838704 3 8 0 1.374609 -0.348361 1.263472 4 1 0 2.051012 0.291186 0.997668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968089 0.000000 3 O 1.885412 1.452331 0.000000 4 H 2.442970 1.885409 0.968088 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.5654839 26.5077276 25.4264010 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7725622227 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.46D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001750 0.002819 -0.004942 Rot= 1.000000 -0.000230 0.000000 0.000651 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606588860 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000254876 0.000137642 -0.000229402 2 8 -0.000280202 -0.000076600 0.000220441 3 8 0.000079445 0.000076378 0.000347374 4 1 -0.000054120 -0.000137420 -0.000338414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347374 RMS 0.000211868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000648385 RMS 0.000277201 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 121 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.14675114D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048246 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82942 -0.00004 0.00000 -0.00007 -0.00007 1.82935 R2 2.74451 0.00005 0.00000 0.00043 0.00043 2.74494 R3 1.82942 -0.00004 0.00000 -0.00007 -0.00007 1.82935 A1 1.75257 -0.00013 0.00000 -0.00070 -0.00070 1.75186 A2 1.75256 -0.00013 0.00000 -0.00070 -0.00070 1.75186 D1 2.09440 -0.00065 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-1.073376D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9681 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4523 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9681 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.4146 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.4144 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 120.0 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656568 RMS(Int)= 0.00003971 Iteration 2 RMS(Cart)= 0.00002859 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.189051 -0.292645 0.209490 2 8 0 0.174978 0.349752 0.835534 3 8 0 1.375208 -0.349753 1.259881 4 1 0 2.051833 0.292645 1.001762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968051 0.000000 3 O 1.885070 1.452560 0.000000 4 H 2.447819 1.885067 0.968050 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.5830798 26.5193106 25.4043191 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7696100851 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.45D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001759 0.002767 -0.004968 Rot= 1.000000 -0.000226 0.000000 0.000639 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606576590 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000291543 0.000167292 -0.000286414 2 8 -0.000322393 -0.000112650 0.000275518 3 8 0.000077737 0.000112442 0.000416807 4 1 -0.000046888 -0.000167084 -0.000405911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416807 RMS 0.000254108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000781281 RMS 0.000329222 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 122 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.11635503D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047574 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82935 -0.00004 0.00000 -0.00007 -0.00007 1.82928 R2 2.74494 0.00005 0.00000 0.00044 0.00044 2.74538 R3 1.82935 -0.00004 0.00000 -0.00007 -0.00007 1.82928 A1 1.75186 -0.00013 0.00000 -0.00070 -0.00070 1.75117 A2 1.75186 -0.00013 0.00000 -0.00070 -0.00070 1.75116 D1 2.11185 -0.00078 0.00000 0.00000 0.00000 2.11185 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.000679 0.001800 YES RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-1.058178D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9681 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4526 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9681 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.3744 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.3741 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 121.0 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656425 RMS(Int)= 0.00003970 Iteration 2 RMS(Cart)= 0.00002867 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.192246 -0.294081 0.212183 2 8 0 0.176765 0.351119 0.832343 3 8 0 1.375825 -0.351120 1.256276 4 1 0 2.052624 0.294081 1.005865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968013 0.000000 3 O 1.884736 1.452792 0.000000 4 H 2.452612 1.884731 0.968013 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.6002888 26.5306252 25.3823475 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7666066319 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.45D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001768 0.002715 -0.004995 Rot= 1.000000 -0.000222 0.000000 0.000627 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606562043 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000326595 0.000194574 -0.000341909 2 8 -0.000362578 -0.000145803 0.000329269 3 8 0.000075052 0.000145618 0.000483817 4 1 -0.000039070 -0.000194389 -0.000471177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483817 RMS 0.000295071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908895 RMS 0.000379757 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 123 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.08546952D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046906 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82928 -0.00004 0.00000 -0.00007 -0.00007 1.82921 R2 2.74538 0.00006 0.00000 0.00044 0.00044 2.74582 R3 1.82928 -0.00003 0.00000 -0.00007 -0.00007 1.82921 A1 1.75117 -0.00013 0.00000 -0.00069 -0.00069 1.75048 A2 1.75116 -0.00013 0.00000 -0.00069 -0.00069 1.75047 D1 2.12930 -0.00091 0.00000 0.00000 -0.00000 2.12930 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.000668 0.001800 YES RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-1.042735D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4528 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.3345 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.3342 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 122.0 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656266 RMS(Int)= 0.00003968 Iteration 2 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.195424 -0.295495 0.214903 2 8 0 0.178548 0.352462 0.829130 3 8 0 1.376458 -0.352463 1.252657 4 1 0 2.053387 0.295496 1.009977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967976 0.000000 3 O 1.884407 1.453025 0.000000 4 H 2.457349 1.884402 0.967976 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.6170520 26.5416751 25.3604998 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7635562136 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.44D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001777 0.002663 -0.005020 Rot= 1.000000 -0.000218 0.000000 0.000615 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606545313 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000359791 0.000219571 -0.000395919 2 8 -0.000400513 -0.000176170 0.000381608 3 8 0.000071704 0.000176011 0.000548432 4 1 -0.000030982 -0.000219412 -0.000534121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548432 RMS 0.000334511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031134 RMS 0.000428508 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 124 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.05356518D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046237 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82921 -0.00003 0.00000 -0.00007 -0.00007 1.82914 R2 2.74582 0.00006 0.00000 0.00045 0.00045 2.74627 R3 1.82921 -0.00003 0.00000 -0.00007 -0.00007 1.82914 A1 1.75048 -0.00013 0.00000 -0.00068 -0.00068 1.74980 A2 1.75047 -0.00013 0.00000 -0.00068 -0.00068 1.74979 D1 2.14675 -0.00103 0.00000 0.00000 0.00000 2.14675 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.000656 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-1.026783D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.453 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.295 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.2947 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 123.0 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656092 RMS(Int)= 0.00003967 Iteration 2 RMS(Cart)= 0.00002883 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.198584 -0.296886 0.217648 2 8 0 0.180326 0.353781 0.825896 3 8 0 1.377107 -0.353782 1.249024 4 1 0 2.054120 0.296887 1.014099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967940 0.000000 3 O 1.884085 1.453261 0.000000 4 H 2.462027 1.884080 0.967939 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.6333597 26.5524626 25.3387882 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7604631621 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.44D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001786 0.002612 -0.005045 Rot= 1.000000 -0.000213 0.000000 0.000603 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606526494 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000391261 0.000242311 -0.000448270 2 8 -0.000436355 -0.000203786 0.000432441 3 8 0.000067549 0.000203653 0.000610483 4 1 -0.000022455 -0.000242178 -0.000594653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610483 RMS 0.000372288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001147930 RMS 0.000475306 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 125 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.02095844D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045570 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82914 -0.00003 0.00000 -0.00007 -0.00007 1.82907 R2 2.74627 0.00006 0.00000 0.00045 0.00045 2.74671 R3 1.82914 -0.00003 0.00000 -0.00007 -0.00007 1.82907 A1 1.74980 -0.00013 0.00000 -0.00068 -0.00068 1.74912 A2 1.74979 -0.00013 0.00000 -0.00068 -0.00068 1.74911 D1 2.16421 -0.00115 0.00000 0.00000 -0.00000 2.16421 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.000645 0.001800 YES RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-1.010479D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4533 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.2559 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.2556 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 124.0 -DE/DX = -0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00655904 RMS(Int)= 0.00003966 Iteration 2 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.201726 -0.298255 0.220418 2 8 0 0.182100 0.355076 0.822642 3 8 0 1.377773 -0.355077 1.245378 4 1 0 2.054822 0.298256 1.018228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967904 0.000000 3 O 1.883770 1.453498 0.000000 4 H 2.466645 1.883765 0.967904 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.6491753 26.5629904 25.3172251 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7573314820 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.43D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001794 0.002561 -0.005070 Rot= 1.000000 -0.000209 0.000000 0.000592 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606505681 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000420913 0.000262857 -0.000498922 2 8 -0.000469999 -0.000228752 0.000481687 3 8 0.000062707 0.000228644 0.000669926 4 1 -0.000013621 -0.000262749 -0.000652691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669926 RMS 0.000408317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001259209 RMS 0.000520035 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 126 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.98715348D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044899 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82907 -0.00003 0.00000 -0.00007 -0.00007 1.82901 R2 2.74671 0.00006 0.00000 0.00045 0.00045 2.74717 R3 1.82907 -0.00003 0.00000 -0.00007 -0.00007 1.82901 A1 1.74912 -0.00012 0.00000 -0.00067 -0.00067 1.74845 A2 1.74911 -0.00012 0.00000 -0.00067 -0.00067 1.74845 D1 2.18166 -0.00126 0.00000 0.00000 0.00000 2.18166 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-9.935767D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4535 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.2172 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.2169 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 125.0 -DE/DX = -0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00655701 RMS(Int)= 0.00003965 Iteration 2 RMS(Cart)= 0.00002899 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.204849 -0.299602 0.223214 2 8 0 0.183869 0.356347 0.819368 3 8 0 1.378455 -0.356348 1.241719 4 1 0 2.055494 0.299603 1.022366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967868 0.000000 3 O 1.883461 1.453737 0.000000 4 H 2.471202 1.883457 0.967868 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.6644887 26.5732619 25.2958233 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7541658583 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.43D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001803 0.002511 -0.005095 Rot= 1.000000 -0.000205 -0.000000 0.000580 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606482971 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000448696 0.000281258 -0.000547827 2 8 -0.000501404 -0.000251118 0.000529288 3 8 0.000057258 0.000251031 0.000726714 4 1 -0.000004550 -0.000281171 -0.000708175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726714 RMS 0.000442545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001364919 RMS 0.000562623 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 127 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.95249565D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044228 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82901 -0.00003 0.00000 -0.00007 -0.00007 1.82894 R2 2.74717 0.00006 0.00000 0.00045 0.00045 2.74762 R3 1.82901 -0.00003 0.00000 -0.00007 -0.00007 1.82894 A1 1.74845 -0.00012 0.00000 -0.00066 -0.00066 1.74779 A2 1.74845 -0.00012 0.00000 -0.00066 -0.00066 1.74778 D1 2.19911 -0.00136 0.00000 0.00000 0.00000 2.19911 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-9.762478D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4537 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.1789 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.1786 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 126.0 -DE/DX = -0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00655485 RMS(Int)= 0.00003964 Iteration 2 RMS(Cart)= 0.00002907 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.207952 -0.300926 0.226035 2 8 0 0.185633 0.357594 0.816073 3 8 0 1.379153 -0.357595 1.238048 4 1 0 2.056135 0.300927 1.026511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967834 0.000000 3 O 1.883158 1.453977 0.000000 4 H 2.475697 1.883155 0.967834 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.6792737 26.5832799 25.2745949 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7509703723 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.42D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001811 0.002460 -0.005119 Rot= 1.000000 -0.000201 0.000000 0.000568 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606458461 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000474726 0.000297600 -0.000594804 2 8 -0.000530725 -0.000271004 0.000575108 3 8 0.000051153 0.000270930 0.000780703 4 1 0.000004847 -0.000297526 -0.000761007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780703 RMS 0.000474937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465002 RMS 0.000603012 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 128 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.91658754D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043550 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82894 -0.00003 0.00000 -0.00006 -0.00006 1.82888 R2 2.74762 0.00006 0.00000 0.00045 0.00045 2.74807 R3 1.82894 -0.00003 0.00000 -0.00006 -0.00006 1.82888 A1 1.74779 -0.00012 0.00000 -0.00065 -0.00065 1.74713 A2 1.74778 -0.00012 0.00000 -0.00065 -0.00065 1.74713 D1 2.21657 -0.00147 0.00000 0.00000 0.00000 2.21657 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000611 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-9.582938D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9678 -DE/DX = 0.0 ! ! R2 R(2,3) 1.454 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9678 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.1409 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.1406 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 127.0 -DE/DX = -0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00655258 RMS(Int)= 0.00003963 Iteration 2 RMS(Cart)= 0.00002916 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.211035 -0.302227 0.228881 2 8 0 0.187392 0.358817 0.812759 3 8 0 1.379868 -0.358818 1.234364 4 1 0 2.056744 0.302228 1.030662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967800 0.000000 3 O 1.882862 1.454217 0.000000 4 H 2.480129 1.882859 0.967800 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.6935444 26.5930468 25.2535515 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7477494217 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.42D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001819 0.002410 -0.005142 Rot= 1.000000 -0.000197 -0.000000 0.000557 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606432251 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000498792 0.000311902 -0.000639944 2 8 -0.000557694 -0.000288439 0.000619169 3 8 0.000044572 0.000288374 0.000831953 4 1 0.000014330 -0.000311837 -0.000811178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831953 RMS 0.000505465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001559430 RMS 0.000641166 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 129 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.87977506D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042874 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82888 -0.00003 0.00000 -0.00006 -0.00006 1.82881 R2 2.74807 0.00007 0.00000 0.00046 0.00046 2.74853 R3 1.82888 -0.00003 0.00000 -0.00006 -0.00006 1.82881 A1 1.74713 -0.00012 0.00000 -0.00065 -0.00065 1.74649 A2 1.74713 -0.00012 0.00000 -0.00065 -0.00065 1.74648 D1 2.23402 -0.00156 0.00000 0.00000 0.00000 2.23402 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000599 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-9.398875D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9678 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4542 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9678 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.1034 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.1032 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 128.0 -DE/DX = -0.0016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00655018 RMS(Int)= 0.00003962 Iteration 2 RMS(Cart)= 0.00002924 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.214097 -0.303505 0.231753 2 8 0 0.189147 0.360016 0.809425 3 8 0 1.380598 -0.360017 1.230668 4 1 0 2.057321 0.303506 1.034820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967766 0.000000 3 O 1.882572 1.454459 0.000000 4 H 2.484495 1.882570 0.967767 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7072659 26.6025671 25.2327061 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7445076966 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.41D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001828 0.002360 -0.005166 Rot= 1.000000 -0.000193 -0.000000 0.000545 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606404438 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000521141 0.000324299 -0.000682972 2 8 -0.000582667 -0.000303578 0.000661271 3 8 0.000037428 0.000303506 0.000880279 4 1 0.000024098 -0.000324228 -0.000858578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880279 RMS 0.000534120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001648163 RMS 0.000677053 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 130 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.84172615D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042189 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82881 -0.00003 0.00000 -0.00006 -0.00006 1.82875 R2 2.74853 0.00007 0.00000 0.00046 0.00046 2.74898 R3 1.82881 -0.00003 0.00000 -0.00006 -0.00006 1.82875 A1 1.74649 -0.00012 0.00000 -0.00064 -0.00064 1.74585 A2 1.74648 -0.00012 0.00000 -0.00064 -0.00064 1.74585 D1 2.25147 -0.00165 0.00000 0.00000 0.00000 2.25147 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-9.208631D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9678 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4545 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9678 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.0663 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.0662 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 129.0 -DE/DX = -0.0016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00654768 RMS(Int)= 0.00003961 Iteration 2 RMS(Cart)= 0.00002933 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.217137 -0.304760 0.234650 2 8 0 0.190896 0.361192 0.806072 3 8 0 1.381344 -0.361192 1.226960 4 1 0 2.057865 0.304761 1.038984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967733 0.000000 3 O 1.882288 1.454700 0.000000 4 H 2.488796 1.882287 0.967734 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7204784 26.6118418 25.2120688 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7412490980 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.40D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001835 0.002311 -0.005188 Rot= 1.000000 -0.000189 -0.000000 0.000534 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606375123 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000541505 0.000334777 -0.000724047 2 8 -0.000605268 -0.000316428 0.000701498 3 8 0.000029898 0.000316351 0.000925792 4 1 0.000033865 -0.000334700 -0.000903243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925792 RMS 0.000560892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001731206 RMS 0.000710663 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 131 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.80280623D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041505 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82875 -0.00003 0.00000 -0.00006 -0.00006 1.82869 R2 2.74898 0.00007 0.00000 0.00046 0.00046 2.74944 R3 1.82875 -0.00003 0.00000 -0.00006 -0.00006 1.82869 A1 1.74585 -0.00012 0.00000 -0.00063 -0.00063 1.74522 A2 1.74585 -0.00012 0.00000 -0.00063 -0.00063 1.74522 D1 2.26893 -0.00173 0.00000 0.00000 -0.00000 2.26893 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000576 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-9.014031D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9677 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4547 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9677 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.0297 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 100.0296 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 130.0 -DE/DX = -0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00654508 RMS(Int)= 0.00003960 Iteration 2 RMS(Cart)= 0.00002941 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.220156 -0.305993 0.237571 2 8 0 0.192641 0.362344 0.802701 3 8 0 1.382106 -0.362344 1.223241 4 1 0 2.058377 0.305993 1.043154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967701 0.000000 3 O 1.882010 1.454941 0.000000 4 H 2.493030 1.882010 0.967702 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7331415 26.6208762 25.1916531 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7379786026 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.40D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001843 0.002261 -0.005211 Rot= 1.000000 -0.000185 -0.000000 0.000522 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606344403 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000560168 0.000343489 -0.000762889 2 8 -0.000625915 -0.000327159 0.000739643 3 8 0.000021890 0.000327062 0.000968324 4 1 0.000043856 -0.000343392 -0.000945079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968324 RMS 0.000585787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001808550 RMS 0.000741983 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 132 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.76269249D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040812 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82869 -0.00003 0.00000 -0.00006 -0.00006 1.82863 R2 2.74944 0.00007 0.00000 0.00046 0.00046 2.74990 R3 1.82869 -0.00003 0.00000 -0.00006 -0.00006 1.82863 A1 1.74522 -0.00011 0.00000 -0.00062 -0.00062 1.74459 A2 1.74522 -0.00011 0.00000 -0.00062 -0.00062 1.74459 D1 2.28638 -0.00181 0.00000 0.00000 -0.00000 2.28638 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.000565 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-8.813462D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9677 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4549 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9677 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.9935 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.9935 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 131.0 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00654238 RMS(Int)= 0.00003959 Iteration 2 RMS(Cart)= 0.00002950 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.223151 -0.307202 0.240518 2 8 0 0.194381 0.363472 0.799310 3 8 0 1.382884 -0.363472 1.219510 4 1 0 2.058855 0.307201 1.047329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967670 0.000000 3 O 1.881739 1.455182 0.000000 4 H 2.497196 1.881740 0.967670 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7452983 26.6296713 25.1714684 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7346999308 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.39D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001851 0.002212 -0.005233 Rot= 1.000000 -0.000181 -0.000000 0.000511 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606312380 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000576873 0.000350427 -0.000799667 2 8 -0.000644250 -0.000335783 0.000775800 3 8 0.000013598 0.000335679 0.001008007 4 1 0.000053778 -0.000350323 -0.000984141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008007 RMS 0.000608811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001880234 RMS 0.000771021 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 133 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.72179520D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040119 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82863 -0.00003 0.00000 -0.00006 -0.00006 1.82857 R2 2.74990 0.00007 0.00000 0.00045 0.00045 2.75035 R3 1.82863 -0.00003 0.00000 -0.00006 -0.00006 1.82857 A1 1.74459 -0.00011 0.00000 -0.00061 -0.00061 1.74398 A2 1.74459 -0.00011 0.00000 -0.00061 -0.00061 1.74398 D1 2.30383 -0.00188 0.00000 0.00000 0.00000 2.30383 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.000553 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-8.608976D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9677 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4552 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9677 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.9578 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.9579 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 132.0 -DE/DX = -0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00653960 RMS(Int)= 0.00003958 Iteration 2 RMS(Cart)= 0.00002958 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.226123 -0.308387 0.243489 2 8 0 0.196115 0.364577 0.795901 3 8 0 1.383677 -0.364576 1.215768 4 1 0 2.059299 0.308387 1.051508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967639 0.000000 3 O 1.881473 1.455423 0.000000 4 H 2.501292 1.881475 0.967640 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7569142 26.6382317 25.1515271 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7314176892 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.38D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001859 0.002163 -0.005254 Rot= 1.000000 -0.000177 -0.000000 0.000499 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606279150 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000591897 0.000355730 -0.000834149 2 8 -0.000660656 -0.000342464 0.000809809 3 8 0.000004904 0.000342347 0.001044701 4 1 0.000063855 -0.000355613 -0.001020361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044701 RMS 0.000629982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001946284 RMS 0.000797785 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 134 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.67977116D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039418 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82857 -0.00003 0.00000 -0.00006 -0.00006 1.82852 R2 2.75035 0.00007 0.00000 0.00045 0.00045 2.75080 R3 1.82857 -0.00003 0.00000 -0.00006 -0.00006 1.82852 A1 1.74398 -0.00011 0.00000 -0.00061 -0.00061 1.74337 A2 1.74398 -0.00011 0.00000 -0.00060 -0.00060 1.74338 D1 2.32129 -0.00195 0.00000 0.00000 0.00000 2.32129 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000542 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-8.398856D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9676 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4554 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9676 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.9227 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.9227 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 133.0 -DE/DX = -0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00653674 RMS(Int)= 0.00003957 Iteration 2 RMS(Cart)= 0.00002966 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.229072 -0.309549 0.246485 2 8 0 0.197844 0.365658 0.792475 3 8 0 1.384486 -0.365657 1.212016 4 1 0 2.059710 0.309549 1.055691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967609 0.000000 3 O 1.881214 1.455663 0.000000 4 H 2.505318 1.881216 0.967609 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7680187 26.6465590 25.1318391 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7281357053 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.37D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001866 0.002114 -0.005276 Rot= 1.000000 -0.000173 -0.000000 0.000488 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606244812 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000605036 0.000359419 -0.000866477 2 8 -0.000674873 -0.000347235 0.000841737 3 8 -0.000003981 0.000347127 0.001078530 4 1 0.000073818 -0.000359312 -0.001053791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001078530 RMS 0.000649317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002006758 RMS 0.000822293 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 135 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.63706912D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038715 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82852 -0.00003 0.00000 -0.00006 -0.00006 1.82846 R2 2.75080 0.00007 0.00000 0.00045 0.00045 2.75126 R3 1.82852 -0.00003 0.00000 -0.00006 -0.00006 1.82846 A1 1.74337 -0.00011 0.00000 -0.00060 -0.00060 1.74278 A2 1.74338 -0.00011 0.00000 -0.00060 -0.00060 1.74278 D1 2.33874 -0.00201 0.00000 0.00000 0.00000 2.33874 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000531 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-8.185346D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9676 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4557 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9676 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.8879 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.8881 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 134.0 -DE/DX = -0.002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00653381 RMS(Int)= 0.00003956 Iteration 2 RMS(Cart)= 0.00002975 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.231996 -0.310688 0.249505 2 8 0 0.199569 0.366715 0.789030 3 8 0 1.385310 -0.366715 1.208253 4 1 0 2.060086 0.310688 1.059878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967580 0.000000 3 O 1.880961 1.455902 0.000000 4 H 2.509273 1.880963 0.967580 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7785897 26.6546567 25.1124150 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7248579355 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.37D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001874 0.002065 -0.005296 Rot= 1.000000 -0.000169 -0.000000 0.000477 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606209463 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000616500 0.000361609 -0.000896500 2 8 -0.000687164 -0.000350245 0.000871492 3 8 -0.000013166 0.000350144 0.001109401 4 1 0.000083829 -0.000361508 -0.001084393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109401 RMS 0.000666838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002061706 RMS 0.000844561 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 136 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.59330766D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038004 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82846 -0.00003 0.00000 -0.00005 -0.00005 1.82841 R2 2.75126 0.00007 0.00000 0.00045 0.00045 2.75170 R3 1.82846 -0.00003 0.00000 -0.00005 -0.00005 1.82841 A1 1.74278 -0.00011 0.00000 -0.00059 -0.00059 1.74219 A2 1.74278 -0.00011 0.00000 -0.00059 -0.00059 1.74219 D1 2.35619 -0.00206 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.000519 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-7.966538D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9676 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4559 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9676 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.8538 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.8539 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 135.0 -DE/DX = -0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00653082 RMS(Int)= 0.00003955 Iteration 2 RMS(Cart)= 0.00002983 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.234895 -0.311803 0.252550 2 8 0 0.201287 0.367749 0.785568 3 8 0 1.386149 -0.367749 1.204480 4 1 0 2.060427 0.311803 1.064069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967551 0.000000 3 O 1.880714 1.456139 0.000000 4 H 2.513155 1.880716 0.967551 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7886391 26.6625275 25.0932652 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7215884376 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.36D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001881 0.002017 -0.005317 Rot= 1.000000 -0.000165 -0.000000 0.000466 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606173198 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000626213 0.000362353 -0.000924282 2 8 -0.000697449 -0.000351554 0.000899087 3 8 -0.000022494 0.000351472 0.001137385 4 1 0.000093730 -0.000362271 -0.001112190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137385 RMS 0.000682569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002111190 RMS 0.000864614 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 137 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.54895411D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037289 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82841 -0.00003 0.00000 -0.00005 -0.00005 1.82835 R2 2.75170 0.00007 0.00000 0.00045 0.00045 2.75215 R3 1.82841 -0.00003 0.00000 -0.00005 -0.00005 1.82835 A1 1.74219 -0.00010 0.00000 -0.00058 -0.00058 1.74161 A2 1.74219 -0.00010 0.00000 -0.00058 -0.00058 1.74161 D1 2.37365 -0.00211 0.00000 0.00000 0.00000 2.37365 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.000508 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-7.744771D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9676 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4561 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9676 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.8201 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.8203 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 136.0 -DE/DX = -0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00652777 RMS(Int)= 0.00003954 Iteration 2 RMS(Cart)= 0.00002992 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.237768 -0.312895 0.255619 2 8 0 0.203001 0.368760 0.782089 3 8 0 1.387004 -0.368759 1.200697 4 1 0 2.060733 0.312894 1.068262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967523 0.000000 3 O 1.880472 1.456375 0.000000 4 H 2.516963 1.880474 0.967523 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7981562 26.6701735 25.0743992 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7183305998 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.35D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001888 0.001969 -0.005337 Rot= 1.000000 -0.000161 -0.000000 0.000455 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606136112 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000634226 0.000361743 -0.000949785 2 8 -0.000705790 -0.000351291 0.000924494 3 8 -0.000031945 0.000351226 0.001162466 4 1 0.000103509 -0.000361678 -0.001137175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162466 RMS 0.000696529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002155258 RMS 0.000882467 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 138 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.50364336D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036566 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82835 -0.00003 0.00000 -0.00005 -0.00005 1.82830 R2 2.75215 0.00007 0.00000 0.00044 0.00044 2.75259 R3 1.82835 -0.00003 0.00000 -0.00005 -0.00005 1.82830 A1 1.74161 -0.00010 0.00000 -0.00057 -0.00057 1.74104 A2 1.74161 -0.00010 0.00000 -0.00057 -0.00057 1.74105 D1 2.39110 -0.00216 0.00000 0.00000 0.00000 2.39110 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.000497 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-7.518217D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9675 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4564 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9675 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.787 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.7871 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 137.0 -DE/DX = -0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00652467 RMS(Int)= 0.00003954 Iteration 2 RMS(Cart)= 0.00003000 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.240616 -0.313963 0.258712 2 8 0 0.204709 0.369747 0.778593 3 8 0 1.387873 -0.369746 1.196905 4 1 0 2.061003 0.313962 1.072457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967496 0.000000 3 O 1.880237 1.456610 0.000000 4 H 2.520698 1.880238 0.967496 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8071487 26.6775979 25.0558270 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7150883826 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.34D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001895 0.001921 -0.005356 Rot= 1.000000 -0.000157 0.000000 0.000444 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606098299 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000640642 0.000359844 -0.000972971 2 8 -0.000712311 -0.000349527 0.000947686 3 8 -0.000041538 0.000349472 0.001184622 4 1 0.000113207 -0.000359789 -0.001159338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184622 RMS 0.000708741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002193970 RMS 0.000898145 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 139 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.45782490D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035839 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82830 -0.00003 0.00000 -0.00005 -0.00005 1.82825 R2 2.75259 0.00007 0.00000 0.00044 0.00044 2.75303 R3 1.82830 -0.00003 0.00000 -0.00005 -0.00005 1.82825 A1 1.74104 -0.00010 0.00000 -0.00056 -0.00056 1.74048 A2 1.74105 -0.00010 0.00000 -0.00056 -0.00056 1.74049 D1 2.40855 -0.00219 0.00000 0.00000 0.00000 2.40855 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.000485 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-7.289124D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9675 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4566 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9675 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.7544 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.7545 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 138.0 -DE/DX = -0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00652153 RMS(Int)= 0.00003953 Iteration 2 RMS(Cart)= 0.00003008 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.243436 -0.315007 0.261829 2 8 0 0.206411 0.370710 0.775080 3 8 0 1.388757 -0.370710 1.193103 4 1 0 2.061237 0.315006 1.076655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967469 0.000000 3 O 1.880007 1.456842 0.000000 4 H 2.524357 1.880009 0.967469 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8156042 26.6848028 25.0375575 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7118650422 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.33D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001901 0.001873 -0.005375 Rot= 1.000000 -0.000153 0.000000 0.000433 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606059853 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000645365 0.000356737 -0.000993884 2 8 -0.000716917 -0.000346380 0.000968659 3 8 -0.000051077 0.000346341 0.001203918 4 1 0.000122628 -0.000356698 -0.001178693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001203918 RMS 0.000719223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002227365 RMS 0.000911662 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 140 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.41118226D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035102 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82825 -0.00003 0.00000 -0.00005 -0.00005 1.82820 R2 2.75303 0.00007 0.00000 0.00044 0.00044 2.75347 R3 1.82825 -0.00003 0.00000 -0.00005 -0.00005 1.82820 A1 1.74048 -0.00010 0.00000 -0.00055 -0.00055 1.73994 A2 1.74049 -0.00010 0.00000 -0.00055 -0.00055 1.73994 D1 2.42601 -0.00223 0.00000 0.00000 -0.00000 2.42601 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.000474 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-7.055911D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9675 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4568 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9675 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.7224 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.7225 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 139.0 -DE/DX = -0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00651835 RMS(Int)= 0.00003952 Iteration 2 RMS(Cart)= 0.00003016 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.246230 -0.316027 0.264970 2 8 0 0.208107 0.371651 0.771551 3 8 0 1.389656 -0.371650 1.189292 4 1 0 2.061436 0.316026 1.080853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967444 0.000000 3 O 1.879784 1.457072 0.000000 4 H 2.527940 1.879784 0.967443 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8235381 26.6917907 25.0196000 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7086642053 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.33D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001908 0.001825 -0.005394 Rot= 1.000000 -0.000149 0.000000 0.000422 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606020865 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000648589 0.000352485 -0.001012434 2 8 -0.000719819 -0.000341919 0.000987372 3 8 -0.000060700 0.000341880 0.001220284 4 1 0.000131930 -0.000352446 -0.001195221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220284 RMS 0.000727995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002255499 RMS 0.000923038 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 141 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.36413403D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034361 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82820 -0.00002 0.00000 -0.00005 -0.00005 1.82816 R2 2.75347 0.00007 0.00000 0.00043 0.00043 2.75390 R3 1.82820 -0.00002 0.00000 -0.00005 -0.00005 1.82816 A1 1.73994 -0.00010 0.00000 -0.00054 -0.00054 1.73940 A2 1.73994 -0.00010 0.00000 -0.00054 -0.00054 1.73940 D1 2.44346 -0.00226 0.00000 0.00000 0.00000 2.44346 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.000463 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-6.820670D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9674 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4571 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9674 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.691 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.691 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 140.0 -DE/DX = -0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00651515 RMS(Int)= 0.00003951 Iteration 2 RMS(Cart)= 0.00003024 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.248996 -0.317023 0.268135 2 8 0 0.209798 0.372568 0.768006 3 8 0 1.390569 -0.372567 1.185472 4 1 0 2.061598 0.317022 1.085053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967419 0.000000 3 O 1.879565 1.457300 0.000000 4 H 2.531445 1.879566 0.967418 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8309362 26.6985640 25.0019634 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7054891587 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.32D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001914 0.001778 -0.005412 Rot= 1.000000 -0.000145 0.000000 0.000411 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605981427 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000650170 0.000347167 -0.001028690 2 8 -0.000720880 -0.000336258 0.001003826 3 8 -0.000070146 0.000336233 0.001233811 4 1 0.000140856 -0.000347143 -0.001208948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001233811 RMS 0.000735075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002278406 RMS 0.000932287 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 142 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.31638060D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033610 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82816 -0.00002 0.00000 -0.00005 -0.00005 1.82811 R2 2.75390 0.00007 0.00000 0.00043 0.00043 2.75432 R3 1.82816 -0.00002 0.00000 -0.00005 -0.00005 1.82811 A1 1.73940 -0.00009 0.00000 -0.00053 -0.00053 1.73887 A2 1.73940 -0.00009 0.00000 -0.00053 -0.00053 1.73887 D1 2.46091 -0.00228 0.00000 0.00000 0.00000 2.46091 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000451 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-6.581903D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9674 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4573 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9674 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.6601 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.6601 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 141.0 -DE/DX = -0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00651192 RMS(Int)= 0.00003950 Iteration 2 RMS(Cart)= 0.00003032 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.251734 -0.317995 0.271323 2 8 0 0.211483 0.373462 0.764446 3 8 0 1.391497 -0.373461 1.181644 4 1 0 2.061724 0.317994 1.089254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967394 0.000000 3 O 1.879353 1.457526 0.000000 4 H 2.534873 1.879353 0.967394 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8378202 26.7051249 24.9846562 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7023433811 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.31D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001921 0.001731 -0.005430 Rot= 1.000000 -0.000141 0.000000 0.000400 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605941629 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000650312 0.000340853 -0.001042550 2 8 -0.000720324 -0.000329469 0.001017975 3 8 -0.000079562 0.000329440 0.001244433 4 1 0.000149573 -0.000340824 -0.001219858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244433 RMS 0.000740481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002296140 RMS 0.000939431 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 143 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.26834637D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032853 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82811 -0.00002 0.00000 -0.00004 -0.00004 1.82807 R2 2.75432 0.00007 0.00000 0.00042 0.00042 2.75474 R3 1.82811 -0.00002 0.00000 -0.00004 -0.00004 1.82807 A1 1.73887 -0.00009 0.00000 -0.00052 -0.00052 1.73835 A2 1.73887 -0.00009 0.00000 -0.00052 -0.00052 1.73835 D1 2.47837 -0.00230 0.00000 0.00000 -0.00000 2.47837 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-6.341732D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9674 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4575 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9674 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.6298 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.6298 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 142.0 -DE/DX = -0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00650869 RMS(Int)= 0.00003949 Iteration 2 RMS(Cart)= 0.00003040 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.254444 -0.318943 0.274535 2 8 0 0.213162 0.374332 0.760870 3 8 0 1.392439 -0.374332 1.177807 4 1 0 2.061812 0.318942 1.093455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967371 0.000000 3 O 1.879146 1.457748 0.000000 4 H 2.538222 1.879146 0.967371 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8441840 26.7114758 24.9676868 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6992300185 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.30D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001927 0.001684 -0.005447 Rot= 1.000000 -0.000138 0.000000 0.000389 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605901562 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000648904 0.000333612 -0.001054075 2 8 -0.000718035 -0.000321656 0.001029827 3 8 -0.000088736 0.000321637 0.001252227 4 1 0.000157867 -0.000333593 -0.001227978 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252227 RMS 0.000744231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002308741 RMS 0.000944484 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 144 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.21973450D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032086 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82807 -0.00002 0.00000 -0.00004 -0.00004 1.82802 R2 2.75474 0.00007 0.00000 0.00041 0.00041 2.75516 R3 1.82807 -0.00002 0.00000 -0.00004 -0.00004 1.82802 A1 1.73835 -0.00009 0.00000 -0.00051 -0.00051 1.73784 A2 1.73835 -0.00009 0.00000 -0.00051 -0.00051 1.73784 D1 2.49582 -0.00231 0.00000 0.00000 0.00000 2.49582 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.000428 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-6.098673D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9674 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4577 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9674 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.6001 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.6001 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 143.0 -DE/DX = -0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00650544 RMS(Int)= 0.00003949 Iteration 2 RMS(Cart)= 0.00003047 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.257125 -0.319866 0.277769 2 8 0 0.214834 0.375179 0.757278 3 8 0 1.393395 -0.375179 1.173963 4 1 0 2.061864 0.319866 1.097656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967348 0.000000 3 O 1.878946 1.457967 0.000000 4 H 2.541492 1.878945 0.967348 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8500489 26.7176194 24.9510638 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6961526305 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.29D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001933 0.001637 -0.005464 Rot= 1.000000 -0.000134 0.000000 0.000378 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605861315 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000646091 0.000325524 -0.001063196 2 8 -0.000714189 -0.000312898 0.001039339 3 8 -0.000097725 0.000312874 0.001257168 4 1 0.000165824 -0.000325500 -0.001233310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257168 RMS 0.000746346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002316264 RMS 0.000947470 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 145 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.17100102D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031313 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82802 -0.00002 0.00000 -0.00004 -0.00004 1.82798 R2 2.75516 0.00007 0.00000 0.00041 0.00041 2.75557 R3 1.82802 -0.00002 0.00000 -0.00004 -0.00004 1.82798 A1 1.73784 -0.00009 0.00000 -0.00050 -0.00050 1.73735 A2 1.73784 -0.00009 0.00000 -0.00050 -0.00050 1.73735 D1 2.51327 -0.00232 0.00000 0.00000 0.00000 2.51327 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-5.855005D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9673 -DE/DX = 0.0 ! ! R2 R(2,3) 1.458 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9673 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.5711 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.5711 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 144.0 -DE/DX = -0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00650220 RMS(Int)= 0.00003948 Iteration 2 RMS(Cart)= 0.00003055 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.259776 -0.320766 0.281027 2 8 0 0.216501 0.376003 0.753673 3 8 0 1.394365 -0.376004 1.170111 4 1 0 2.061878 0.320766 1.101856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967326 0.000000 3 O 1.878750 1.458184 0.000000 4 H 2.544681 1.878750 0.967326 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8554208 26.7235571 24.9347947 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6931141109 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.28D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001938 0.001591 -0.005481 Rot= 1.000000 -0.000130 0.000000 0.000367 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605820975 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000641879 0.000316648 -0.001069926 2 8 -0.000708779 -0.000303290 0.001046518 3 8 -0.000106479 0.000303260 0.001259280 4 1 0.000173379 -0.000316618 -0.001235871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259280 RMS 0.000746846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002318763 RMS 0.000948408 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 146 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.12188157D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030531 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82798 -0.00002 0.00000 -0.00004 -0.00004 1.82794 R2 2.75557 0.00007 0.00000 0.00040 0.00040 2.75597 R3 1.82798 -0.00002 0.00000 -0.00004 -0.00004 1.82794 A1 1.73735 -0.00009 0.00000 -0.00049 -0.00049 1.73686 A2 1.73735 -0.00009 0.00000 -0.00049 -0.00049 1.73686 D1 2.53073 -0.00232 0.00000 0.00000 -0.00000 2.53073 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000405 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-5.609408D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9673 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4582 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9673 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.5427 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.5426 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 145.0 -DE/DX = -0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649896 RMS(Int)= 0.00003947 Iteration 2 RMS(Cart)= 0.00003062 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.262397 -0.321641 0.284308 2 8 0 0.218161 0.376804 0.750052 3 8 0 1.395349 -0.376804 1.166251 4 1 0 2.061855 0.321641 1.106055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967305 0.000000 3 O 1.878561 1.458396 0.000000 4 H 2.547789 1.878560 0.967305 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8603122 26.7292926 24.9188882 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6901181596 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.27D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001944 0.001545 -0.005497 Rot= 1.000000 -0.000126 -0.000000 0.000357 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605780631 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000636226 0.000307090 -0.001074277 2 8 -0.000701815 -0.000292933 0.001051330 3 8 -0.000114777 0.000292901 0.001258643 4 1 0.000180365 -0.000307058 -0.001235696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258643 RMS 0.000745750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002316281 RMS 0.000947318 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 147 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.07271034D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029739 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82794 -0.00002 0.00000 -0.00004 -0.00004 1.82790 R2 2.75597 0.00007 0.00000 0.00040 0.00040 2.75636 R3 1.82794 -0.00002 0.00000 -0.00004 -0.00004 1.82790 A1 1.73686 -0.00008 0.00000 -0.00047 -0.00047 1.73639 A2 1.73686 -0.00008 0.00000 -0.00047 -0.00047 1.73639 D1 2.54818 -0.00232 0.00000 0.00000 0.00000 2.54818 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000393 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-5.363552D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9673 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4584 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9673 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.5148 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.5148 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 146.0 -DE/DX = -0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649574 RMS(Int)= 0.00003946 Iteration 2 RMS(Cart)= 0.00003069 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.264988 -0.322491 0.287611 2 8 0 0.219815 0.377582 0.746417 3 8 0 1.396347 -0.377582 1.162385 4 1 0 2.061794 0.322491 1.110253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967285 0.000000 3 O 1.878377 1.458605 0.000000 4 H 2.550815 1.878376 0.967285 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8647666 26.7348259 24.9033505 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6871672806 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.26D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001950 0.001498 -0.005512 Rot= 1.000000 -0.000122 0.000000 0.000346 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605740368 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000629349 0.000296882 -0.001076179 2 8 -0.000693478 -0.000281883 0.001053776 3 8 -0.000122868 0.000281822 0.001255190 4 1 0.000186997 -0.000296821 -0.001232787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255190 RMS 0.000743082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002308897 RMS 0.000944229 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 148 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.02357200D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028943 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82790 -0.00002 0.00000 -0.00004 -0.00004 1.82787 R2 2.75636 0.00007 0.00000 0.00039 0.00039 2.75675 R3 1.82790 -0.00002 0.00000 -0.00004 -0.00004 1.82787 A1 1.73639 -0.00008 0.00000 -0.00046 -0.00046 1.73593 A2 1.73639 -0.00008 0.00000 -0.00046 -0.00046 1.73593 D1 2.56563 -0.00231 0.00000 0.00000 -0.00000 2.56563 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000382 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-5.117860D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9673 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4586 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9673 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.4877 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.4877 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 147.0 -DE/DX = -0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649253 RMS(Int)= 0.00003946 Iteration 2 RMS(Cart)= 0.00003077 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.267548 -0.323317 0.290937 2 8 0 0.221463 0.378337 0.742769 3 8 0 1.397359 -0.378337 1.158512 4 1 0 2.061695 0.323317 1.114449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967265 0.000000 3 O 1.878199 1.458811 0.000000 4 H 2.553759 1.878198 0.967265 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8687756 26.7401606 24.8881901 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6842649957 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.25D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001955 0.001452 -0.005528 Rot= 1.000000 -0.000119 -0.000000 0.000335 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605700271 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000621111 0.000286114 -0.001075705 2 8 -0.000683664 -0.000270249 0.001053862 3 8 -0.000130456 0.000270179 0.001249043 4 1 0.000193009 -0.000286043 -0.001227200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001249043 RMS 0.000738865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002296665 RMS 0.000939164 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 149 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.74326966D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028136 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82787 -0.00002 0.00000 -0.00004 -0.00004 1.82783 R2 2.75675 0.00006 0.00000 0.00038 0.00038 2.75713 R3 1.82787 -0.00002 0.00000 -0.00004 -0.00004 1.82783 A1 1.73593 -0.00008 0.00000 -0.00045 -0.00045 1.73548 A2 1.73593 -0.00008 0.00000 -0.00045 -0.00045 1.73547 D1 2.58309 -0.00230 0.00000 0.00000 0.00000 2.58309 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000370 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-4.871635D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9673 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4588 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9673 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.4612 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.4612 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 148.0 -DE/DX = -0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00648935 RMS(Int)= 0.00003945 Iteration 2 RMS(Cart)= 0.00003083 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.270078 -0.324119 0.294285 2 8 0 0.223104 0.379068 0.739107 3 8 0 1.398385 -0.379068 1.154632 4 1 0 2.061558 0.324119 1.118643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967247 0.000000 3 O 1.878026 1.459012 0.000000 4 H 2.556619 1.878026 0.967247 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8723793 26.7452989 24.8734141 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6814144989 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.24D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001960 0.001406 -0.005542 Rot= 1.000000 -0.000115 0.000000 0.000325 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605660424 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000611698 0.000274864 -0.001072790 2 8 -0.000672575 -0.000258106 0.001051555 3 8 -0.000137651 0.000258007 0.001240188 4 1 0.000198528 -0.000274765 -0.001218954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240188 RMS 0.000733126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002279665 RMS 0.000932155 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 150 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.25398762D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027323 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82783 -0.00002 0.00000 -0.00003 -0.00003 1.82780 R2 2.75713 0.00006 0.00000 0.00037 0.00037 2.75751 R3 1.82783 -0.00002 0.00000 -0.00003 -0.00003 1.82780 A1 1.73548 -0.00008 0.00000 -0.00044 -0.00044 1.73504 A2 1.73547 -0.00008 0.00000 -0.00044 -0.00044 1.73504 D1 2.60054 -0.00228 0.00000 0.00000 0.00000 2.60054 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000358 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-4.626994D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9672 -DE/DX = 0.0 ! ! R2 R(2,3) 1.459 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9672 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.4354 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.4354 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 149.0 -DE/DX = -0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00648620 RMS(Int)= 0.00003944 Iteration 2 RMS(Cart)= 0.00003090 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.272576 -0.324895 0.297655 2 8 0 0.224738 0.379776 0.735431 3 8 0 1.399423 -0.379776 1.150746 4 1 0 2.061382 0.324896 1.122834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967229 0.000000 3 O 1.877860 1.459209 0.000000 4 H 2.559396 1.877859 0.967229 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8755964 26.7502422 24.8590291 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6786185587 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.23D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001965 0.001360 -0.005557 Rot= 1.000000 -0.000111 0.000000 0.000314 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605620910 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000601034 0.000263170 -0.001067507 2 8 -0.000660113 -0.000245523 0.001046910 3 8 -0.000144339 0.000245418 0.001228713 4 1 0.000203417 -0.000263065 -0.001208117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228713 RMS 0.000725893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002257980 RMS 0.000923236 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 151 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.76553176D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026502 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82780 -0.00002 0.00000 -0.00003 -0.00003 1.82776 R2 2.75751 0.00006 0.00000 0.00036 0.00036 2.75787 R3 1.82780 -0.00002 0.00000 -0.00003 -0.00003 1.82776 A1 1.73504 -0.00007 0.00000 -0.00043 -0.00043 1.73461 A2 1.73504 -0.00007 0.00000 -0.00043 -0.00043 1.73461 D1 2.61799 -0.00226 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000347 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-4.382766D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9672 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4592 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9672 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.4103 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.4103 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 150.0 -DE/DX = -0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00648308 RMS(Int)= 0.00003943 Iteration 2 RMS(Cart)= 0.00003097 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.275042 -0.325647 0.301047 2 8 0 0.226366 0.380461 0.731743 3 8 0 1.400476 -0.380461 1.146854 4 1 0 2.061168 0.325648 1.127022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967211 0.000000 3 O 1.877699 1.459402 0.000000 4 H 2.562088 1.877698 0.967211 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8784443 26.7549943 24.8450434 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6758808095 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.22D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001970 0.001314 -0.005571 Rot= 1.000000 -0.000107 0.000000 0.000304 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605581811 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000589335 0.000251184 -0.001059760 2 8 -0.000646591 -0.000232634 0.001039828 3 8 -0.000150496 0.000232511 0.001214620 4 1 0.000207752 -0.000251061 -0.001194687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214620 RMS 0.000717195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002231680 RMS 0.000912436 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 152 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.28196564D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025671 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82776 -0.00002 0.00000 -0.00003 -0.00003 1.82773 R2 2.75787 0.00006 0.00000 0.00036 0.00036 2.75822 R3 1.82776 -0.00002 0.00000 -0.00003 -0.00003 1.82773 A1 1.73461 -0.00007 0.00000 -0.00041 -0.00041 1.73420 A2 1.73461 -0.00007 0.00000 -0.00041 -0.00041 1.73420 D1 2.63545 -0.00223 0.00000 0.00000 -0.00000 2.63545 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000335 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-4.140983D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9672 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4594 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9672 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.3859 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.3858 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 151.0 -DE/DX = -0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00648001 RMS(Int)= 0.00003943 Iteration 2 RMS(Cart)= 0.00003103 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.277475 -0.326375 0.304461 2 8 0 0.227987 0.381123 0.728042 3 8 0 1.401541 -0.381123 1.142957 4 1 0 2.060915 0.326375 1.131207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967195 0.000000 3 O 1.877543 1.459590 0.000000 4 H 2.564695 1.877542 0.967195 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8809930 26.7595539 24.8314608 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6732030889 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.21D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001975 0.001269 -0.005584 Rot= 1.000000 -0.000104 -0.000000 0.000293 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605543204 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000576442 0.000238850 -0.001049723 2 8 -0.000631738 -0.000219418 0.001030479 3 8 -0.000156090 0.000219315 0.001198033 4 1 0.000211386 -0.000238747 -0.001178789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001198033 RMS 0.000707069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002200897 RMS 0.000899808 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 153 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.80316423D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024837 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82773 -0.00002 0.00000 -0.00003 -0.00003 1.82770 R2 2.75822 0.00006 0.00000 0.00035 0.00035 2.75857 R3 1.82773 -0.00002 0.00000 -0.00003 -0.00003 1.82770 A1 1.73420 -0.00007 0.00000 -0.00040 -0.00040 1.73380 A2 1.73420 -0.00007 0.00000 -0.00040 -0.00040 1.73380 D1 2.65290 -0.00220 0.00000 0.00000 0.00000 2.65290 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000323 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-3.901582D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9672 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4596 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9672 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.3622 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.3622 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 152.0 -DE/DX = -0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00647699 RMS(Int)= 0.00003942 Iteration 2 RMS(Cart)= 0.00003110 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.279876 -0.327077 0.307896 2 8 0 0.229601 0.381761 0.724329 3 8 0 1.402620 -0.381762 1.139054 4 1 0 2.060624 0.327077 1.135388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967179 0.000000 3 O 1.877394 1.459773 0.000000 4 H 2.567216 1.877393 0.967179 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8832195 26.7639258 24.8182901 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6705890714 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.20D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001979 0.001223 -0.005597 Rot= 1.000000 -0.000100 0.000000 0.000282 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605505169 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000562592 0.000226328 -0.001037309 2 8 -0.000615881 -0.000206041 0.001018785 3 8 -0.000161145 0.000205944 0.001178955 4 1 0.000214434 -0.000226232 -0.001160430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178955 RMS 0.000695552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002165730 RMS 0.000885391 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 154 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.32905059D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023993 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82770 -0.00002 0.00000 -0.00003 -0.00003 1.82767 R2 2.75857 0.00006 0.00000 0.00034 0.00034 2.75891 R3 1.82770 -0.00002 0.00000 -0.00003 -0.00003 1.82767 A1 1.73380 -0.00007 0.00000 -0.00039 -0.00039 1.73341 A2 1.73380 -0.00007 0.00000 -0.00039 -0.00039 1.73341 D1 2.67035 -0.00217 0.00000 0.00000 0.00000 2.67035 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000312 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-3.664525D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9672 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4598 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9672 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.3393 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.3392 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 153.0 -DE/DX = -0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00647401 RMS(Int)= 0.00003942 Iteration 2 RMS(Cart)= 0.00003116 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.282244 -0.327754 0.311353 2 8 0 0.231208 0.382377 0.720603 3 8 0 1.403712 -0.382377 1.135146 4 1 0 2.060293 0.327755 1.139565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967164 0.000000 3 O 1.877250 1.459952 0.000000 4 H 2.569651 1.877249 0.967164 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8851660 26.7681113 24.8055369 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6680413697 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.19D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001984 0.001177 -0.005610 Rot= 1.000000 -0.000096 -0.000000 0.000272 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605467780 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000547723 0.000213645 -0.001022630 2 8 -0.000598946 -0.000192524 0.001004832 3 8 -0.000165528 0.000192462 0.001157508 4 1 0.000216751 -0.000213582 -0.001139710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001157508 RMS 0.000682685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002126307 RMS 0.000869239 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 155 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.86357570D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023145 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82767 -0.00001 0.00000 -0.00003 -0.00003 1.82765 R2 2.75891 0.00006 0.00000 0.00033 0.00033 2.75924 R3 1.82767 -0.00001 0.00000 -0.00003 -0.00003 1.82765 A1 1.73341 -0.00007 0.00000 -0.00038 -0.00038 1.73303 A2 1.73341 -0.00007 0.00000 -0.00037 -0.00037 1.73303 D1 2.68781 -0.00213 0.00000 0.00000 0.00000 2.68781 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-3.431788D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9672 -DE/DX = 0.0 ! ! R2 R(2,3) 1.46 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9672 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.317 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.317 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 154.0 -DE/DX = -0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00647110 RMS(Int)= 0.00003941 Iteration 2 RMS(Cart)= 0.00003122 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.284579 -0.328407 0.314830 2 8 0 0.232808 0.382969 0.716866 3 8 0 1.404816 -0.382969 1.131234 4 1 0 2.059923 0.328407 1.143737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967149 0.000000 3 O 1.877111 1.460125 0.000000 4 H 2.571999 1.877110 0.967149 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8868444 26.7721118 24.7932066 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6655622516 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.18D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001988 0.001132 -0.005622 Rot= 1.000000 -0.000092 -0.000000 0.000261 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605431110 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000531982 0.000200869 -0.001005689 2 8 -0.000581073 -0.000178970 0.000988650 3 8 -0.000169351 0.000178925 0.001133709 4 1 0.000218442 -0.000200824 -0.001116670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133709 RMS 0.000668510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002082754 RMS 0.000851402 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 156 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.40502429D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022291 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82765 -0.00001 0.00000 -0.00003 -0.00003 1.82762 R2 2.75924 0.00006 0.00000 0.00032 0.00032 2.75955 R3 1.82765 -0.00001 0.00000 -0.00003 -0.00003 1.82762 A1 1.73303 -0.00006 0.00000 -0.00036 -0.00036 1.73267 A2 1.73303 -0.00006 0.00000 -0.00036 -0.00036 1.73267 D1 2.70526 -0.00208 0.00000 0.00000 0.00000 2.70526 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000288 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-3.202512D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9671 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4601 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9671 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.2955 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.2955 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 155.0 -DE/DX = -0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00646825 RMS(Int)= 0.00003940 Iteration 2 RMS(Cart)= 0.00003127 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.286879 -0.329034 0.318329 2 8 0 0.234401 0.383538 0.713117 3 8 0 1.405933 -0.383538 1.127317 4 1 0 2.059514 0.329034 1.147904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967135 0.000000 3 O 1.876978 1.460293 0.000000 4 H 2.574259 1.876978 0.967135 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8882605 26.7759304 24.7813061 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6631547200 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.17D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001992 0.001087 -0.005633 Rot= 1.000000 -0.000089 -0.000000 0.000251 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605395232 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000515327 0.000188106 -0.000986551 2 8 -0.000562293 -0.000165466 0.000970250 3 8 -0.000172335 0.000165458 0.001107694 4 1 0.000219301 -0.000188098 -0.001091393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107694 RMS 0.000653059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002035165 RMS 0.000831920 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 157 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.95723759D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021429 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82762 -0.00001 0.00000 -0.00002 -0.00002 1.82760 R2 2.75955 0.00005 0.00000 0.00031 0.00031 2.75986 R3 1.82762 -0.00001 0.00000 -0.00002 -0.00002 1.82760 A1 1.73267 -0.00006 0.00000 -0.00035 -0.00035 1.73232 A2 1.73267 -0.00006 0.00000 -0.00035 -0.00035 1.73232 D1 2.72271 -0.00204 0.00000 0.00000 0.00000 2.72271 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-2.978619D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9671 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4603 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9671 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.2748 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.2748 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 156.0 -DE/DX = -0.002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00646547 RMS(Int)= 0.00003940 Iteration 2 RMS(Cart)= 0.00003133 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.289146 -0.329636 0.321848 2 8 0 0.235987 0.384084 0.709357 3 8 0 1.407063 -0.384084 1.123396 4 1 0 2.059065 0.329636 1.152066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967122 0.000000 3 O 1.876851 1.460456 0.000000 4 H 2.576431 1.876851 0.967122 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8894669 26.7795658 24.7698383 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6608200708 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.16D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001996 0.001042 -0.005644 Rot= 1.000000 -0.000085 -0.000000 0.000241 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605360214 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000497932 0.000175343 -0.000965241 2 8 -0.000542697 -0.000152036 0.000949720 3 8 -0.000174775 0.000152032 0.001079439 4 1 0.000219541 -0.000175339 -0.001063918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001079439 RMS 0.000636376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001983682 RMS 0.000810849 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 158 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.51974497D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020567 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82760 -0.00001 0.00000 -0.00002 -0.00002 1.82757 R2 2.75986 0.00005 0.00000 0.00030 0.00030 2.76016 R3 1.82760 -0.00001 0.00000 -0.00002 -0.00002 1.82757 A1 1.73232 -0.00006 0.00000 -0.00034 -0.00034 1.73199 A2 1.73232 -0.00006 0.00000 -0.00033 -0.00033 1.73199 D1 2.74017 -0.00198 0.00000 0.00000 0.00000 2.74017 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-2.759872D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9671 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4605 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9671 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.2548 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.2548 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 157.0 -DE/DX = -0.002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00646277 RMS(Int)= 0.00003939 Iteration 2 RMS(Cart)= 0.00003138 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.291378 -0.330213 0.325387 2 8 0 0.237565 0.384607 0.705586 3 8 0 1.408206 -0.384607 1.119471 4 1 0 2.058577 0.330213 1.156222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967110 0.000000 3 O 1.876729 1.460613 0.000000 4 H 2.578515 1.876730 0.967110 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8904298 26.7830221 24.7588101 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6585612340 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.15D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001999 0.000997 -0.005655 Rot= 1.000000 -0.000081 -0.000000 0.000230 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605326123 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000479724 0.000162659 -0.000941849 2 8 -0.000522261 -0.000138769 0.000927106 3 8 -0.000176424 0.000138782 0.001049075 4 1 0.000218961 -0.000162672 -0.001034332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049075 RMS 0.000618493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001928405 RMS 0.000788230 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 159 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.09269414D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019698 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82757 -0.00001 0.00000 -0.00002 -0.00002 1.82755 R2 2.76016 0.00005 0.00000 0.00029 0.00029 2.76045 R3 1.82757 -0.00001 0.00000 -0.00002 -0.00002 1.82755 A1 1.73199 -0.00006 0.00000 -0.00032 -0.00032 1.73167 A2 1.73199 -0.00006 0.00000 -0.00032 -0.00032 1.73167 D1 2.75762 -0.00193 0.00000 0.00000 0.00000 2.75762 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-2.546347D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9671 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4606 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9671 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.2356 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.2357 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 158.0 -DE/DX = -0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00646014 RMS(Int)= 0.00003939 Iteration 2 RMS(Cart)= 0.00003143 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.293576 -0.330765 0.328947 2 8 0 0.239135 0.385107 0.701805 3 8 0 1.409360 -0.385107 1.115543 4 1 0 2.058049 0.330765 1.160372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967098 0.000000 3 O 1.876614 1.460765 0.000000 4 H 2.580510 1.876615 0.967098 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8911611 26.7863012 24.7482269 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6563804502 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.14D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002003 0.000952 -0.005666 Rot= 1.000000 -0.000078 -0.000000 0.000220 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605293026 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000460925 0.000150169 -0.000916317 2 8 -0.000501263 -0.000125769 0.000902357 3 8 -0.000177330 0.000125762 0.001016599 4 1 0.000217668 -0.000150162 -0.001002640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016599 RMS 0.000599439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001869411 RMS 0.000764095 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 160 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.67925375D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018824 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82755 -0.00001 0.00000 -0.00002 -0.00002 1.82753 R2 2.76045 0.00005 0.00000 0.00028 0.00028 2.76072 R3 1.82755 -0.00001 0.00000 -0.00002 -0.00002 1.82753 A1 1.73167 -0.00005 0.00000 -0.00031 -0.00031 1.73136 A2 1.73167 -0.00005 0.00000 -0.00031 -0.00031 1.73136 D1 2.77507 -0.00187 0.00000 0.00000 0.00000 2.77507 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000241 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-2.339627D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9671 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4608 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9671 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.2172 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.2173 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 159.0 -DE/DX = -0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00645760 RMS(Int)= 0.00003938 Iteration 2 RMS(Cart)= 0.00003148 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.295738 -0.331292 0.332526 2 8 0 0.240698 0.385584 0.698014 3 8 0 1.410527 -0.385583 1.111611 4 1 0 2.057482 0.331291 1.164515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967087 0.000000 3 O 1.876503 1.460911 0.000000 4 H 2.582415 1.876505 0.967087 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8916977 26.7894022 24.7380914 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6542789322 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.13D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002006 0.000907 -0.005675 Rot= 1.000000 -0.000074 -0.000000 0.000209 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605260985 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000441353 0.000137809 -0.000888817 2 8 -0.000479435 -0.000113009 0.000875643 3 8 -0.000177407 0.000113011 0.000982142 4 1 0.000215489 -0.000137811 -0.000968968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982142 RMS 0.000579248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001806823 RMS 0.000738494 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 161 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.27877806D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017950 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82753 -0.00001 0.00000 -0.00002 -0.00002 1.82751 R2 2.76072 0.00005 0.00000 0.00026 0.00026 2.76099 R3 1.82753 -0.00001 0.00000 -0.00002 -0.00002 1.82751 A1 1.73136 -0.00005 0.00000 -0.00029 -0.00029 1.73106 A2 1.73136 -0.00005 0.00000 -0.00029 -0.00029 1.73107 D1 2.79253 -0.00181 0.00000 0.00000 0.00000 2.79253 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-2.139389D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9671 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4609 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9671 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.1995 -DE/DX = -0.0001 ! ! A2 A(2,3,4) 99.1997 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 160.0 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00645515 RMS(Int)= 0.00003938 Iteration 2 RMS(Cart)= 0.00003153 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.297866 -0.331793 0.336126 2 8 0 0.242254 0.386037 0.694213 3 8 0 1.411707 -0.386036 1.107677 4 1 0 2.056874 0.331792 1.168652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967076 0.000000 3 O 1.876398 1.461051 0.000000 4 H 2.584230 1.876401 0.967076 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8920066 26.7923290 24.7284098 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6522592931 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.12D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002010 0.000862 -0.005685 Rot= 1.000000 -0.000070 -0.000000 0.000199 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605230064 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000421314 0.000125745 -0.000859240 2 8 -0.000457174 -0.000100650 0.000846862 3 8 -0.000176734 0.000100616 0.000945680 4 1 0.000212593 -0.000125710 -0.000933302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945680 RMS 0.000557946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001740711 RMS 0.000711456 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 162 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.89228200D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017070 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82751 -0.00001 0.00000 -0.00002 -0.00002 1.82749 R2 2.76099 0.00005 0.00000 0.00025 0.00025 2.76124 R3 1.82751 -0.00001 0.00000 -0.00002 -0.00002 1.82749 A1 1.73106 -0.00005 0.00000 -0.00028 -0.00028 1.73078 A2 1.73107 -0.00005 0.00000 -0.00028 -0.00028 1.73079 D1 2.80998 -0.00174 0.00000 0.00000 0.00000 2.80998 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000217 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-1.946141D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9671 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9671 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.1827 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.1829 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 161.0 -DE/DX = -0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00645278 RMS(Int)= 0.00003937 Iteration 2 RMS(Cart)= 0.00003157 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.299957 -0.332269 0.339744 2 8 0 0.243802 0.386468 0.690402 3 8 0 1.412898 -0.386467 1.103740 4 1 0 2.056227 0.332267 1.172781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967066 0.000000 3 O 1.876299 1.461185 0.000000 4 H 2.585954 1.876303 0.967066 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8921251 26.7950815 24.7191855 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6503231067 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.11D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002013 0.000818 -0.005694 Rot= 1.000000 -0.000067 -0.000000 0.000189 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605200323 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000400608 0.000113926 -0.000827760 2 8 -0.000434223 -0.000088660 0.000816171 3 8 -0.000175135 0.000088633 0.000907369 4 1 0.000208750 -0.000113899 -0.000895781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907369 RMS 0.000535570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001671195 RMS 0.000683029 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 163 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.52105984D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016191 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82749 -0.00001 0.00000 -0.00002 -0.00002 1.82747 R2 2.76124 0.00004 0.00000 0.00024 0.00024 2.76148 R3 1.82749 -0.00001 0.00000 -0.00002 -0.00002 1.82747 A1 1.73078 -0.00005 0.00000 -0.00027 -0.00027 1.73052 A2 1.73079 -0.00005 0.00000 -0.00027 -0.00027 1.73052 D1 2.82743 -0.00167 0.00000 0.00000 0.00000 2.82743 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000205 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-1.760530D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9671 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4612 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9671 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.1666 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.1669 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 162.0 -DE/DX = -0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00645052 RMS(Int)= 0.00003937 Iteration 2 RMS(Cart)= 0.00003161 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.302012 -0.332719 0.343382 2 8 0 0.245342 0.386875 0.686582 3 8 0 1.414101 -0.386874 1.099801 4 1 0 2.055539 0.332718 1.176902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967057 0.000000 3 O 1.876205 1.461313 0.000000 4 H 2.587588 1.876209 0.967057 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8920386 26.7976626 24.7104235 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6484725631 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.10D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002016 0.000773 -0.005702 Rot= 1.000000 -0.000063 -0.000000 0.000179 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605171820 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000379542 0.000102501 -0.000794279 2 8 -0.000410955 -0.000077190 0.000783487 3 8 -0.000172745 0.000077126 0.000867185 4 1 0.000204157 -0.000102436 -0.000856392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867185 RMS 0.000512145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001598353 RMS 0.000653245 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 164 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.16543096D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015309 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82747 -0.00001 0.00000 -0.00002 -0.00002 1.82746 R2 2.76148 0.00004 0.00000 0.00023 0.00023 2.76171 R3 1.82747 -0.00001 0.00000 -0.00002 -0.00002 1.82746 A1 1.73052 -0.00004 0.00000 -0.00025 -0.00025 1.73027 A2 1.73052 -0.00004 0.00000 -0.00025 -0.00025 1.73027 D1 2.84489 -0.00160 0.00000 0.00000 0.00000 2.84489 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000194 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-1.582715D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9671 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4613 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9671 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.1514 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.1517 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 163.0 -DE/DX = -0.0016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00644835 RMS(Int)= 0.00003937 Iteration 2 RMS(Cart)= 0.00003165 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.304032 -0.333144 0.347039 2 8 0 0.246873 0.387260 0.682753 3 8 0 1.415316 -0.387258 1.095859 4 1 0 2.054811 0.333142 1.181016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967048 0.000000 3 O 1.876117 1.461435 0.000000 4 H 2.589130 1.876122 0.967049 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8917851 26.8000725 24.7021269 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6467092844 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.09D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002019 0.000729 -0.005710 Rot= 1.000000 -0.000060 -0.000000 0.000168 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605144613 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000357918 0.000091418 -0.000758976 2 8 -0.000387121 -0.000066205 0.000748972 3 8 -0.000169388 0.000066152 0.000825291 4 1 0.000198591 -0.000091365 -0.000815287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825291 RMS 0.000487713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001522318 RMS 0.000622158 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 165 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.82635960D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014428 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82746 -0.00001 0.00000 -0.00002 -0.00002 1.82744 R2 2.76171 0.00004 0.00000 0.00022 0.00022 2.76193 R3 1.82746 -0.00001 0.00000 -0.00002 -0.00002 1.82744 A1 1.73027 -0.00004 0.00000 -0.00024 -0.00024 1.73003 A2 1.73027 -0.00004 0.00000 -0.00024 -0.00024 1.73003 D1 2.86234 -0.00152 0.00000 0.00000 0.00000 2.86234 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000182 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-1.413180D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4614 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.1369 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.1373 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 164.0 -DE/DX = -0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00644629 RMS(Int)= 0.00003936 Iteration 2 RMS(Cart)= 0.00003169 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.306014 -0.333543 0.350714 2 8 0 0.248398 0.387621 0.678916 3 8 0 1.416542 -0.387619 1.091917 4 1 0 2.054043 0.333542 1.185120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967040 0.000000 3 O 1.876035 1.461550 0.000000 4 H 2.590581 1.876039 0.967041 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8913546 26.8023138 24.6943005 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6450354330 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.08D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002022 0.000684 -0.005718 Rot= 1.000000 -0.000056 -0.000000 0.000158 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605118758 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000336034 0.000080817 -0.000721774 2 8 -0.000363074 -0.000055849 0.000712561 3 8 -0.000165220 0.000055759 0.000781681 4 1 0.000192260 -0.000080727 -0.000772468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781681 RMS 0.000462305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001443190 RMS 0.000589810 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 166 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.50401793D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013544 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82744 -0.00001 0.00000 -0.00001 -0.00001 1.82743 R2 2.76193 0.00004 0.00000 0.00021 0.00021 2.76214 R3 1.82744 -0.00001 0.00000 -0.00001 -0.00001 1.82743 A1 1.73003 -0.00004 0.00000 -0.00022 -0.00022 1.72981 A2 1.73003 -0.00004 0.00000 -0.00022 -0.00022 1.72981 D1 2.87979 -0.00144 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-1.252009D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4616 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.1233 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.1237 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 165.0 -DE/DX = -0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00644433 RMS(Int)= 0.00003936 Iteration 2 RMS(Cart)= 0.00003173 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.307960 -0.333917 0.354408 2 8 0 0.249914 0.387959 0.675070 3 8 0 1.417780 -0.387957 1.087973 4 1 0 2.053235 0.333916 1.189216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967033 0.000000 3 O 1.875958 1.461659 0.000000 4 H 2.591939 1.875962 0.967033 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8907799 26.8043874 24.6869474 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6434526924 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002024 0.000640 -0.005725 Rot= 1.000000 -0.000052 -0.000000 0.000148 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605094306 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000313729 0.000070665 -0.000682836 2 8 -0.000338626 -0.000046095 0.000674401 3 8 -0.000160070 0.000046013 0.000736524 4 1 0.000184967 -0.000070583 -0.000728088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736524 RMS 0.000435967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001361114 RMS 0.000556259 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 167 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.19949194D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012662 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82743 -0.00001 0.00000 -0.00001 -0.00001 1.82741 R2 2.76214 0.00004 0.00000 0.00019 0.00019 2.76233 R3 1.82743 -0.00001 0.00000 -0.00001 -0.00001 1.82741 A1 1.72981 -0.00004 0.00000 -0.00021 -0.00021 1.72960 A2 1.72981 -0.00004 0.00000 -0.00021 -0.00021 1.72960 D1 2.89725 -0.00136 0.00000 0.00000 0.00000 2.89725 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-1.099746D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4617 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.1105 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.1109 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 166.0 -DE/DX = -0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00644249 RMS(Int)= 0.00003935 Iteration 2 RMS(Cart)= 0.00003176 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.309869 -0.334265 0.358120 2 8 0 0.251422 0.388274 0.671216 3 8 0 1.419030 -0.388272 1.084028 4 1 0 2.052386 0.334264 1.193303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967026 0.000000 3 O 1.875886 1.461762 0.000000 4 H 2.593205 1.875890 0.967026 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8900612 26.8062952 24.6800716 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6419628754 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002027 0.000596 -0.005731 Rot= 1.000000 -0.000049 0.000000 0.000138 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605071308 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000291212 0.000061057 -0.000642149 2 8 -0.000314003 -0.000037051 0.000634488 3 8 -0.000154080 0.000036942 0.000689855 4 1 0.000176870 -0.000060948 -0.000682194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689855 RMS 0.000408740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001276222 RMS 0.000521559 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 168 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.91238900D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011778 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82741 -0.00001 0.00000 -0.00001 -0.00001 1.82740 R2 2.76233 0.00003 0.00000 0.00018 0.00018 2.76251 R3 1.82741 -0.00001 0.00000 -0.00001 -0.00001 1.82740 A1 1.72960 -0.00003 0.00000 -0.00019 -0.00019 1.72940 A2 1.72960 -0.00003 0.00000 -0.00020 -0.00020 1.72941 D1 2.91470 -0.00128 0.00000 0.00000 0.00000 2.91470 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-9.561945D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4618 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0986 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0989 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 167.0 -DE/DX = -0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00644076 RMS(Int)= 0.00003935 Iteration 2 RMS(Cart)= 0.00003179 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.311740 -0.334588 0.361850 2 8 0 0.252921 0.388566 0.667355 3 8 0 1.420291 -0.388565 1.080082 4 1 0 2.051497 0.334587 1.197380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967020 0.000000 3 O 1.875821 1.461858 0.000000 4 H 2.594377 1.875824 0.967020 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8892150 26.8080390 24.6736768 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6405678888 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002029 0.000552 -0.005737 Rot= 1.000000 -0.000045 0.000000 0.000127 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605049812 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000268479 0.000052007 -0.000599813 2 8 -0.000289206 -0.000028726 0.000592915 3 8 -0.000147186 0.000028606 0.000641805 4 1 0.000167913 -0.000051888 -0.000634907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641805 RMS 0.000380675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001188675 RMS 0.000485777 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 169 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.64409486D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010894 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82740 -0.00001 0.00000 -0.00001 -0.00001 1.82739 R2 2.76251 0.00003 0.00000 0.00017 0.00017 2.76268 R3 1.82740 -0.00001 0.00000 -0.00001 -0.00001 1.82739 A1 1.72940 -0.00003 0.00000 -0.00018 -0.00018 1.72922 A2 1.72941 -0.00003 0.00000 -0.00018 -0.00018 1.72923 D1 2.93215 -0.00119 0.00000 0.00000 -0.00000 2.93215 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000136 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-8.220474D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4619 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0875 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0877 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 168.0 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643914 RMS(Int)= 0.00003935 Iteration 2 RMS(Cart)= 0.00003182 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.313574 -0.334885 0.365597 2 8 0 0.254413 0.388835 0.663486 3 8 0 1.421563 -0.388834 1.076136 4 1 0 2.050567 0.334884 1.201447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967014 0.000000 3 O 1.875760 1.461947 0.000000 4 H 2.595457 1.875762 0.967014 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8882473 26.8096202 24.6677660 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6392692622 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002031 0.000508 -0.005743 Rot= 1.000000 -0.000041 0.000000 0.000117 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605029864 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000245536 0.000043575 -0.000555908 2 8 -0.000264259 -0.000021184 0.000549747 3 8 -0.000139320 0.000021066 0.000592503 4 1 0.000158042 -0.000043457 -0.000586342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592503 RMS 0.000351817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001098616 RMS 0.000448969 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 170 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.39462682D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010010 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82739 -0.00001 0.00000 -0.00001 -0.00001 1.82738 R2 2.76268 0.00003 0.00000 0.00016 0.00016 2.76283 R3 1.82739 -0.00001 0.00000 -0.00001 -0.00001 1.82738 A1 1.72922 -0.00003 0.00000 -0.00016 -0.00016 1.72906 A2 1.72923 -0.00003 0.00000 -0.00017 -0.00017 1.72906 D1 2.94961 -0.00110 0.00000 0.00000 -0.00000 2.94961 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000124 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-6.973134D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4619 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0772 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0773 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 169.0 -DE/DX = -0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643765 RMS(Int)= 0.00003935 Iteration 2 RMS(Cart)= 0.00003185 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.315370 -0.335156 0.369362 2 8 0 0.255896 0.389081 0.659611 3 8 0 1.422846 -0.389080 1.072190 4 1 0 2.049597 0.335155 1.205504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967009 0.000000 3 O 1.875705 1.462029 0.000000 4 H 2.596443 1.875706 0.967009 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8871819 26.8110400 24.6623420 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6380684280 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002033 0.000463 -0.005748 Rot= 1.000000 -0.000038 0.000000 0.000107 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605011506 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000222589 0.000035784 -0.000510480 2 8 -0.000239340 -0.000014458 0.000505054 3 8 -0.000130701 0.000014315 0.000542000 4 1 0.000147451 -0.000035641 -0.000536574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542000 RMS 0.000322227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001006247 RMS 0.000411219 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 171 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.16443459D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009126 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82738 -0.00000 0.00000 -0.00001 -0.00001 1.82737 R2 2.76283 0.00003 0.00000 0.00014 0.00014 2.76298 R3 1.82738 -0.00001 0.00000 -0.00001 -0.00001 1.82737 A1 1.72906 -0.00003 0.00000 -0.00015 -0.00015 1.72891 A2 1.72906 -0.00003 0.00000 -0.00015 -0.00015 1.72891 D1 2.96706 -0.00101 0.00000 0.00000 0.00000 2.96706 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000113 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-5.822173D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.462 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0677 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0678 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 170.0 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643628 RMS(Int)= 0.00003934 Iteration 2 RMS(Cart)= 0.00003187 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.317127 -0.335401 0.373144 2 8 0 0.257370 0.389303 0.655728 3 8 0 1.424140 -0.389303 1.068244 4 1 0 2.048586 0.335401 1.209550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967004 0.000000 3 O 1.875655 1.462105 0.000000 4 H 2.597335 1.875654 0.967004 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8860108 26.8123009 24.6574086 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6369672746 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002034 0.000420 -0.005753 Rot= 1.000000 -0.000034 0.000000 0.000097 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604994777 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000199511 0.000028673 -0.000463683 2 8 -0.000214363 -0.000008579 0.000458956 3 8 -0.000121073 0.000008461 0.000490499 4 1 0.000135925 -0.000028555 -0.000485772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490499 RMS 0.000291959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000911732 RMS 0.000372593 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 172 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82737 -0.00000 0.00000 -0.00001 -0.00001 1.82737 R2 2.76298 0.00002 0.00000 0.00013 0.00013 2.76311 R3 1.82737 -0.00000 0.00000 -0.00001 -0.00001 1.82736 A1 1.72891 -0.00002 0.00000 -0.00014 -0.00014 1.72877 A2 1.72891 -0.00002 0.00000 -0.00014 -0.00014 1.72877 D1 2.98451 -0.00091 0.00000 0.00000 0.00000 2.98451 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000102 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-4.770990D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4621 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0591 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0591 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 171.0 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643503 RMS(Int)= 0.00003934 Iteration 2 RMS(Cart)= 0.00003189 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.318846 -0.335621 0.376943 2 8 0 0.258836 0.389503 0.651840 3 8 0 1.425445 -0.389504 1.064299 4 1 0 2.047535 0.335621 1.213585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967000 0.000000 3 O 1.875610 1.462173 0.000000 4 H 2.598133 1.875608 0.967000 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8847601 26.8134034 24.6529678 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6359669349 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002036 0.000376 -0.005757 Rot= 1.000000 -0.000031 0.000000 0.000087 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604979712 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000176532 0.000022275 -0.000415561 2 8 -0.000189546 -0.000003581 0.000411516 3 8 -0.000110705 0.000003452 0.000438034 4 1 0.000123719 -0.000022146 -0.000433988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438034 RMS 0.000261075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000815275 RMS 0.000333175 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 173 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82737 -0.00000 0.00000 -0.00001 -0.00001 1.82736 R2 2.76311 0.00002 0.00000 0.00012 0.00012 2.76322 R3 1.82736 -0.00000 0.00000 -0.00001 -0.00001 1.82736 A1 1.72877 -0.00002 0.00000 -0.00012 -0.00012 1.72865 A2 1.72877 -0.00002 0.00000 -0.00012 -0.00012 1.72865 D1 3.00197 -0.00082 0.00000 0.00000 0.00000 3.00197 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000091 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-3.820218D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4622 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0513 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0512 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 172.0 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643390 RMS(Int)= 0.00003934 Iteration 2 RMS(Cart)= 0.00003191 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.320527 -0.335815 0.380759 2 8 0 0.260292 0.389680 0.647945 3 8 0 1.426760 -0.389681 1.060354 4 1 0 2.046443 0.335815 1.217609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.966996 0.000000 3 O 1.875570 1.462235 0.000000 4 H 2.598837 1.875567 0.966996 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8834154 26.8143490 24.6490220 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6350683611 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002037 0.000332 -0.005761 Rot= 1.000000 -0.000027 0.000000 0.000077 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604966345 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000153598 0.000016643 -0.000366274 2 8 -0.000164837 0.000000473 0.000362879 3 8 -0.000099375 -0.000000565 0.000384806 4 1 0.000110614 -0.000016550 -0.000381411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384806 RMS 0.000229640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000717083 RMS 0.000293049 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 174 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82736 -0.00000 0.00000 -0.00001 -0.00001 1.82735 R2 2.76322 0.00002 0.00000 0.00010 0.00010 2.76333 R3 1.82736 -0.00000 0.00000 -0.00001 -0.00001 1.82735 A1 1.72865 -0.00002 0.00000 -0.00011 -0.00011 1.72854 A2 1.72865 -0.00002 0.00000 -0.00011 -0.00011 1.72854 D1 3.01942 -0.00072 0.00000 0.00000 -0.00000 3.01942 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-2.973294D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4622 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0443 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0442 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 173.0 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643290 RMS(Int)= 0.00003934 Iteration 2 RMS(Cart)= 0.00003193 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.322168 -0.335983 0.384590 2 8 0 0.261740 0.389834 0.644045 3 8 0 1.428086 -0.389835 1.056411 4 1 0 2.045311 0.335984 1.221621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.966993 0.000000 3 O 1.875535 1.462289 0.000000 4 H 2.599446 1.875531 0.966993 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8820193 26.8151395 24.6455740 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6342735774 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002038 0.000288 -0.005764 Rot= 1.000000 -0.000024 0.000000 0.000067 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604954703 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000130844 0.000011761 -0.000315936 2 8 -0.000140377 0.000003603 0.000313165 3 8 -0.000087322 -0.000003687 0.000330881 4 1 0.000096855 -0.000011677 -0.000328111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330881 RMS 0.000197729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000617394 RMS 0.000252312 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 175 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82735 -0.00000 0.00000 -0.00001 -0.00001 1.82735 R2 2.76333 0.00002 0.00000 0.00009 0.00009 2.76342 R3 1.82735 -0.00000 0.00000 -0.00001 -0.00001 1.82735 A1 1.72854 -0.00002 0.00000 -0.00009 -0.00009 1.72845 A2 1.72854 -0.00002 0.00000 -0.00009 -0.00009 1.72845 D1 3.03687 -0.00062 0.00000 0.00000 0.00000 3.03687 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000069 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-2.229406D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4623 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0382 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.038 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 174.0 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643204 RMS(Int)= 0.00003934 Iteration 2 RMS(Cart)= 0.00003195 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.323771 -0.336125 0.388438 2 8 0 0.263179 0.389965 0.640139 3 8 0 1.429421 -0.389966 1.052469 4 1 0 2.044139 0.336126 1.225621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.966990 0.000000 3 O 1.875505 1.462336 0.000000 4 H 2.599960 1.875501 0.966990 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8805437 26.8157760 24.6426257 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6335831020 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002039 0.000245 -0.005767 Rot= 1.000000 -0.000020 0.000000 0.000057 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604944811 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000108227 0.000007674 -0.000264702 2 8 -0.000116133 0.000005766 0.000262520 3 8 -0.000074365 -0.000005805 0.000276444 4 1 0.000082271 -0.000007635 -0.000274261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276444 RMS 0.000165405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000516415 RMS 0.000211049 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 176 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82735 -0.00000 0.00000 -0.00000 -0.00000 1.82734 R2 2.76342 0.00001 0.00000 0.00008 0.00008 2.76349 R3 1.82735 -0.00000 0.00000 -0.00000 -0.00000 1.82734 A1 1.72845 -0.00001 0.00000 -0.00008 -0.00008 1.72837 A2 1.72845 -0.00001 0.00000 -0.00008 -0.00008 1.72837 D1 3.05433 -0.00052 0.00000 0.00000 0.00000 3.05433 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-1.591369D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4623 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0329 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0326 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 175.0 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643130 RMS(Int)= 0.00003933 Iteration 2 RMS(Cart)= 0.00003196 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.325334 -0.336242 0.392302 2 8 0 0.264609 0.390073 0.636229 3 8 0 1.430767 -0.390074 1.048528 4 1 0 2.042926 0.336243 1.229608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.966988 0.000000 3 O 1.875479 1.462376 0.000000 4 H 2.600379 1.875475 0.966987 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8790052 26.8162595 24.6401786 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6329979920 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002040 0.000201 -0.005770 Rot= 1.000000 -0.000016 0.000000 0.000047 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604936690 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000085950 0.000004417 -0.000212660 2 8 -0.000092313 0.000006926 0.000211035 3 8 -0.000060706 -0.000006960 0.000221560 4 1 0.000067069 -0.000004383 -0.000219935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221560 RMS 0.000132743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414378 RMS 0.000169355 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 177 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82734 -0.00000 0.00000 -0.00000 -0.00000 1.82734 R2 2.76349 0.00001 0.00000 0.00006 0.00006 2.76355 R3 1.82734 -0.00000 0.00000 -0.00000 -0.00000 1.82734 A1 1.72837 -0.00001 0.00000 -0.00006 -0.00006 1.72831 A2 1.72837 -0.00001 0.00000 -0.00006 -0.00006 1.72830 D1 3.07178 -0.00041 0.00000 0.00000 0.00000 3.07178 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-1.060037D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4624 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0284 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0281 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 176.0 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643070 RMS(Int)= 0.00003933 Iteration 2 RMS(Cart)= 0.00003197 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.326857 -0.336333 0.396181 2 8 0 0.266030 0.390158 0.632313 3 8 0 1.432123 -0.390159 1.044590 4 1 0 2.041673 0.336334 1.233582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.966986 0.000000 3 O 1.875458 1.462409 0.000000 4 H 2.600703 1.875455 0.966985 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8774004 26.8165907 24.6382342 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6325188498 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002040 0.000158 -0.005772 Rot= 1.000000 -0.000013 0.000000 0.000036 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604930356 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000063932 0.000001970 -0.000160000 2 8 -0.000068830 0.000007097 0.000158900 3 8 -0.000046248 -0.000007101 0.000166405 4 1 0.000051146 -0.000001966 -0.000165304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166405 RMS 0.000099814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311515 RMS 0.000127324 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 178 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82734 -0.00000 0.00000 -0.00000 -0.00000 1.82734 R2 2.76355 0.00001 0.00000 0.00005 0.00005 2.76360 R3 1.82734 -0.00000 0.00000 -0.00000 -0.00000 1.82733 A1 1.72831 -0.00001 0.00000 -0.00005 -0.00005 1.72826 A2 1.72830 -0.00001 0.00000 -0.00005 -0.00005 1.72825 D1 3.08923 -0.00031 0.00000 0.00000 -0.00000 3.08923 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-6.353365D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4624 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0247 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0245 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 177.0 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643022 RMS(Int)= 0.00003933 Iteration 2 RMS(Cart)= 0.00003198 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.328341 -0.336398 0.400075 2 8 0 0.267441 0.390220 0.628394 3 8 0 1.433489 -0.390221 1.040654 4 1 0 2.040380 0.336399 1.237544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.966984 0.000000 3 O 1.875443 1.462435 0.000000 4 H 2.600932 1.875439 0.966984 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8757250 26.8167711 24.6367941 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6321464789 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002041 0.000114 -0.005773 Rot= 1.000000 -0.000009 0.000000 0.000026 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604925823 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000042333 0.000000385 -0.000106788 2 8 -0.000045873 0.000006241 0.000106172 3 8 -0.000031090 -0.000006249 0.000111051 4 1 0.000034630 -0.000000377 -0.000110435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111051 RMS 0.000066674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208005 RMS 0.000085030 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 179 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82734 -0.00000 0.00000 -0.00000 -0.00000 1.82733 R2 2.76360 0.00001 0.00000 0.00003 0.00003 2.76364 R3 1.82733 -0.00000 0.00000 -0.00000 -0.00000 1.82733 A1 1.72826 -0.00001 0.00000 -0.00004 -0.00004 1.72822 A2 1.72825 -0.00001 0.00000 -0.00003 -0.00003 1.72822 D1 3.10669 -0.00021 0.00000 0.00000 0.00000 3.10669 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-3.191321D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4624 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0219 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0216 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 178.0 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00642989 RMS(Int)= 0.00003933 Iteration 2 RMS(Cart)= 0.00003198 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.329785 -0.336437 0.403984 2 8 0 0.268842 0.390259 0.624470 3 8 0 1.434865 -0.390260 1.036721 4 1 0 2.039046 0.336438 1.241492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.966983 0.000000 3 O 1.875431 1.462453 0.000000 4 H 2.601066 1.875429 0.966983 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8739795 26.8168000 24.6358580 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6318807741 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002041 0.000071 -0.005774 Rot= 1.000000 -0.000006 -0.000000 0.000016 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604923099 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000021089 -0.000000378 -0.000053220 2 8 -0.000023352 0.000004382 0.000053056 3 8 -0.000015205 -0.000004371 0.000055673 4 1 0.000017468 0.000000367 -0.000055510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055673 RMS 0.000033408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104110 RMS 0.000042580 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 180 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82733 -0.00000 0.00000 -0.00000 -0.00000 1.82733 R2 2.76364 0.00000 0.00000 0.00002 0.00002 2.76366 R3 1.82733 -0.00000 0.00000 -0.00000 -0.00000 1.82733 A1 1.72822 -0.00000 0.00000 -0.00002 -0.00002 1.72820 A2 1.72822 -0.00000 0.00000 -0.00002 -0.00002 1.72820 D1 3.12414 -0.00010 0.00000 0.00000 0.00000 3.12414 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.104173D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4625 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0198 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0197 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 179.0 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00642968 RMS(Int)= 0.00003933 Iteration 2 RMS(Cart)= 0.00003198 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.331189 -0.336451 0.407907 2 8 0 0.270235 0.390275 0.620542 3 8 0 1.436250 -0.390276 1.032791 4 1 0 2.037673 0.336451 1.245426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.966983 0.000000 3 O 1.875425 1.462464 0.000000 4 H 2.601104 1.875424 0.966983 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group CS[SG(H2O2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 302.8721530 26.8166788 24.6354273 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6317223620 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002041 0.000028 -0.005774 Rot= 1.000000 -0.000002 0.000000 0.000006 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604922191 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000386 -0.000000272 0.000000656 2 8 -0.000001477 0.000001485 -0.000000405 3 8 0.000001268 -0.000001494 0.000000330 4 1 -0.000000176 0.000000280 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001494 RMS 0.000000894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001506 RMS 0.000000800 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 181 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82733 -0.00000 0.00000 -0.00000 -0.00000 1.82733 R2 2.76366 0.00000 0.00000 0.00001 0.00001 2.76366 R3 1.82733 -0.00000 0.00000 -0.00000 -0.00000 1.82733 A1 1.72820 -0.00000 0.00000 -0.00001 -0.00001 1.72819 A2 1.72820 -0.00000 0.00000 -0.00000 -0.00000 1.72820 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.031716D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4625 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0187 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0186 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00642961 RMS(Int)= 0.00003933 Iteration 2 RMS(Cart)= 0.00003198 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.332553 -0.336439 0.411845 2 8 0 0.271617 0.390269 0.616611 3 8 0 1.437645 -0.390269 1.028865 4 1 0 2.036259 0.336439 1.249346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.966982 0.000000 3 O 1.875423 1.462468 0.000000 4 H 2.601047 1.875423 0.966982 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8702407 26.8164075 24.6355020 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6316710863 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002041 -0.000016 -0.005775 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604923099 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000019899 0.000000671 0.000054637 2 8 0.000019879 -0.000002423 -0.000054008 3 8 0.000018453 0.000002434 -0.000054774 4 1 -0.000018433 -0.000000683 0.000054146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054774 RMS 0.000033314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104079 RMS 0.000042503 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 182 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82733 0.00000 0.00000 0.00000 0.00000 1.82733 R2 2.76366 -0.00000 0.00000 -0.00001 -0.00001 2.76366 R3 1.82733 0.00000 0.00000 0.00000 0.00000 1.82733 A1 1.72819 0.00000 0.00000 0.00001 0.00001 1.72820 A2 1.72820 0.00000 0.00000 0.00001 0.00001 1.72820 D1 -3.12414 0.00010 0.00000 0.00000 0.00000 -3.12414 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-1.837814D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4625 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0183 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0183 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -179.0 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00642968 RMS(Int)= 0.00003933 Iteration 2 RMS(Cart)= 0.00003198 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.333877 -0.336401 0.415796 2 8 0 0.272990 0.390239 0.612677 3 8 0 1.439049 -0.390239 1.024942 4 1 0 2.034806 0.336400 1.253252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.966983 0.000000 3 O 1.875427 1.462464 0.000000 4 H 2.600894 1.875428 0.966983 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8682457 26.8159863 24.6360822 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6317271926 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002041 -0.000059 -0.005774 Rot= 1.000000 0.000005 -0.000000 -0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604925823 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000039547 0.000002483 0.000108687 2 8 0.000040493 -0.000007365 -0.000107720 3 8 0.000036126 0.000007353 -0.000109607 4 1 -0.000037073 -0.000002472 0.000108641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109607 RMS 0.000066606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207957 RMS 0.000084945 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 183 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82733 0.00000 0.00000 0.00000 0.00000 1.82733 R2 2.76366 -0.00000 0.00000 -0.00002 -0.00002 2.76364 R3 1.82733 0.00000 0.00000 0.00000 0.00000 1.82733 A1 1.72820 0.00000 0.00000 0.00002 0.00002 1.72823 A2 1.72820 0.00000 0.00000 0.00002 0.00002 1.72823 D1 -3.10669 0.00021 0.00000 0.00000 0.00000 -3.10669 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-1.349255D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4625 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0188 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0188 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -178.0 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00642988 RMS(Int)= 0.00003933 Iteration 2 RMS(Cart)= 0.00003198 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.335161 -0.336337 0.419761 2 8 0 0.274353 0.390187 0.608740 3 8 0 1.440463 -0.390186 1.021023 4 1 0 2.033313 0.336336 1.257143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.966983 0.000000 3 O 1.875435 1.462454 0.000000 4 H 2.600647 1.875437 0.966984 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8661613 26.8154153 24.6371677 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6318904314 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002041 -0.000103 -0.005773 Rot= 1.000000 0.000008 -0.000000 -0.000024 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604930356 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000058681 0.000005139 0.000162603 2 8 0.000060483 -0.000013318 -0.000161337 3 8 0.000054439 0.000013329 -0.000163951 4 1 -0.000056241 -0.000005150 0.000162685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163951 RMS 0.000099771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311381 RMS 0.000127205 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 184 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82733 0.00000 0.00000 0.00000 0.00000 1.82734 R2 2.76364 -0.00001 0.00000 -0.00003 -0.00003 2.76360 R3 1.82733 0.00000 0.00000 0.00000 0.00000 1.82734 A1 1.72823 0.00001 0.00000 0.00004 0.00004 1.72826 A2 1.72823 0.00001 0.00000 0.00004 0.00004 1.72827 D1 -3.08923 0.00031 0.00000 0.00000 0.00000 -3.08923 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-3.595639D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4625 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0201 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0202 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -177.0 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643022 RMS(Int)= 0.00003933 Iteration 2 RMS(Cart)= 0.00003197 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.336404 -0.336247 0.423739 2 8 0 0.275707 0.390111 0.604801 3 8 0 1.441886 -0.390110 1.017108 4 1 0 2.031780 0.336246 1.261018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.966985 0.000000 3 O 1.875448 1.462435 0.000000 4 H 2.600304 1.875451 0.966985 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8640053 26.8146943 24.6387580 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6321608812 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002040 -0.000146 -0.005772 Rot= 1.000000 0.000012 -0.000000 -0.000034 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604936690 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000077102 0.000008647 0.000216345 2 8 0.000079654 -0.000020283 -0.000214822 3 8 0.000073135 0.000020273 -0.000217775 4 1 -0.000075688 -0.000008637 0.000216251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217775 RMS 0.000132754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414180 RMS 0.000169210 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 185 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82734 0.00000 0.00000 0.00000 0.00000 1.82734 R2 2.76360 -0.00001 0.00000 -0.00005 -0.00005 2.76355 R3 1.82734 0.00000 0.00000 0.00000 0.00000 1.82734 A1 1.72826 0.00001 0.00000 0.00005 0.00005 1.72832 A2 1.72827 0.00001 0.00000 0.00005 0.00005 1.72832 D1 -3.07178 0.00041 0.00000 0.00000 0.00000 -3.07178 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-6.920589D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4624 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0222 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0224 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -176.0 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643069 RMS(Int)= 0.00003933 Iteration 2 RMS(Cart)= 0.00003196 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.337607 -0.336132 0.427730 2 8 0 0.277050 0.390013 0.600860 3 8 0 1.443318 -0.390011 1.013198 4 1 0 2.030208 0.336130 1.264879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.966986 0.000000 3 O 1.875466 1.462410 0.000000 4 H 2.599866 1.875470 0.966987 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8617693 26.8138232 24.6408525 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6325381610 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002040 -0.000190 -0.005770 Rot= 1.000000 0.000016 -0.000000 -0.000044 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604944811 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000094942 0.000012982 0.000269712 2 8 0.000098126 -0.000028232 -0.000267972 3 8 0.000092381 0.000028251 -0.000270850 4 1 -0.000095566 -0.000013001 0.000269110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270850 RMS 0.000165473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000516098 RMS 0.000210855 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 186 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82734 0.00000 0.00000 0.00000 0.00000 1.82734 R2 2.76355 -0.00001 0.00000 -0.00006 -0.00006 2.76349 R3 1.82734 0.00000 0.00000 0.00000 0.00000 1.82734 A1 1.72832 0.00001 0.00000 0.00007 0.00007 1.72838 A2 1.72832 0.00001 0.00000 0.00007 0.00007 1.72839 D1 -3.05433 0.00052 0.00000 0.00000 0.00000 -3.05433 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-1.132032D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4624 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0252 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0255 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -175.0 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643129 RMS(Int)= 0.00003933 Iteration 2 RMS(Cart)= 0.00003195 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.338770 -0.335990 0.431733 2 8 0 0.278383 0.389891 0.596917 3 8 0 1.444760 -0.389890 1.009293 4 1 0 2.028596 0.335989 1.268723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.966989 0.000000 3 O 1.875489 1.462377 0.000000 4 H 2.599332 1.875493 0.966989 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8594767 26.8128015 24.6434502 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6330220223 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002039 -0.000234 -0.005767 Rot= 1.000000 0.000019 -0.000000 -0.000054 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604954703 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000111992 0.000018136 0.000322661 2 8 0.000115705 -0.000037150 -0.000320748 3 8 0.000111876 0.000037152 -0.000323149 4 1 -0.000115588 -0.000018138 0.000321236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323149 RMS 0.000197870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616946 RMS 0.000252064 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 187 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82734 0.00000 0.00000 0.00000 0.00000 1.82735 R2 2.76349 -0.00001 0.00000 -0.00008 -0.00008 2.76342 R3 1.82734 0.00000 0.00000 0.00001 0.00001 1.82735 A1 1.72838 0.00001 0.00000 0.00008 0.00008 1.72846 A2 1.72839 0.00001 0.00000 0.00008 0.00008 1.72847 D1 -3.03687 0.00062 0.00000 0.00000 0.00000 -3.03687 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000062 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-1.678669D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4624 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0291 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0293 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -174.0 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643203 RMS(Int)= 0.00003934 Iteration 2 RMS(Cart)= 0.00003194 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.339892 -0.335823 0.435749 2 8 0 0.279706 0.389746 0.592972 3 8 0 1.446210 -0.389745 1.005394 4 1 0 2.026945 0.335822 1.272552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.966991 0.000000 3 O 1.875517 1.462337 0.000000 4 H 2.598704 1.875521 0.966992 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8571141 26.8116288 24.6465500 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6336118288 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002038 -0.000277 -0.005765 Rot= 1.000000 0.000023 -0.000000 -0.000064 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604966345 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000128417 0.000024069 0.000374988 2 8 0.000132537 -0.000046994 -0.000372944 3 8 0.000131802 0.000047035 -0.000374437 4 1 -0.000135922 -0.000024110 0.000372393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374988 RMS 0.000229867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000716473 RMS 0.000292735 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 188 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82735 0.00000 0.00000 0.00001 0.00001 1.82735 R2 2.76342 -0.00002 0.00000 -0.00009 -0.00009 2.76333 R3 1.82735 0.00000 0.00000 0.00001 0.00001 1.82736 A1 1.72846 0.00002 0.00000 0.00010 0.00010 1.72856 A2 1.72847 0.00002 0.00000 0.00010 0.00010 1.72857 D1 -3.01942 0.00072 0.00000 0.00000 0.00000 -3.01942 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000073 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-2.331585D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4623 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0337 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.034 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -173.0 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643289 RMS(Int)= 0.00003934 Iteration 2 RMS(Cart)= 0.00003192 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.340974 -0.335630 0.439776 2 8 0 0.281019 0.389578 0.589026 3 8 0 1.447670 -0.389578 1.001500 4 1 0 2.025255 0.335629 1.276364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.966994 0.000000 3 O 1.875551 1.462290 0.000000 4 H 2.597981 1.875554 0.966995 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8546976 26.8103044 24.6501500 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6343069306 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002037 -0.000321 -0.005761 Rot= 1.000000 0.000026 -0.000000 -0.000074 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604979713 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000143993 0.000030778 0.000426646 2 8 0.000148415 -0.000057751 -0.000424518 3 8 0.000151854 0.000057788 -0.000424678 4 1 -0.000156276 -0.000030815 0.000422550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426646 RMS 0.000261400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814476 RMS 0.000332784 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 189 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82735 0.00000 0.00000 0.00001 0.00001 1.82736 R2 2.76333 -0.00002 0.00000 -0.00010 -0.00010 2.76323 R3 1.82736 0.00000 0.00000 0.00001 0.00001 1.82736 A1 1.72856 0.00002 0.00000 0.00011 0.00011 1.72867 A2 1.72857 0.00002 0.00000 0.00011 0.00011 1.72868 D1 -3.00197 0.00081 0.00000 0.00000 0.00000 -3.00197 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000083 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-3.088835D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4623 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0393 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0395 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -172.0 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643389 RMS(Int)= 0.00003934 Iteration 2 RMS(Cart)= 0.00003190 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.342016 -0.335411 0.443815 2 8 0 0.282321 0.389388 0.585080 3 8 0 1.449138 -0.389387 0.997612 4 1 0 2.023526 0.335410 1.280160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.966998 0.000000 3 O 1.875589 1.462236 0.000000 4 H 2.597164 1.875592 0.966998 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8522155 26.8088273 24.6542485 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6351063439 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002036 -0.000365 -0.005757 Rot= 1.000000 0.000030 -0.000000 -0.000084 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604994777 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000158870 0.000038200 0.000477450 2 8 0.000163481 -0.000069358 -0.000475279 3 8 0.000172157 0.000069437 -0.000473675 4 1 -0.000176768 -0.000038280 0.000471504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477450 RMS 0.000292395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910722 RMS 0.000372116 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 190 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82736 0.00000 0.00000 0.00001 0.00001 1.82737 R2 2.76323 -0.00002 0.00000 -0.00012 -0.00012 2.76311 R3 1.82736 0.00000 0.00000 0.00001 0.00001 1.82737 A1 1.72867 0.00002 0.00000 0.00013 0.00013 1.72880 A2 1.72868 0.00002 0.00000 0.00012 0.00012 1.72880 D1 -2.98451 0.00091 0.00000 0.00000 0.00000 -2.98451 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000095 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-3.950328D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4622 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0457 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0458 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -171.0 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643501 RMS(Int)= 0.00003934 Iteration 2 RMS(Cart)= 0.00003188 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.343017 -0.335166 0.447865 2 8 0 0.283612 0.389174 0.581133 3 8 0 1.450615 -0.389173 0.993730 4 1 0 2.021758 0.335166 1.283939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967002 0.000000 3 O 1.875633 1.462175 0.000000 4 H 2.596252 1.875634 0.967002 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8496686 26.8071967 24.6588435 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6360091035 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002035 -0.000409 -0.005753 Rot= 1.000000 0.000033 -0.000000 -0.000094 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605011507 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000172930 0.000046347 0.000527305 2 8 0.000177610 -0.000081810 -0.000525136 3 8 0.000192573 0.000081913 -0.000521336 4 1 -0.000197254 -0.000046449 0.000519166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527305 RMS 0.000322787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001004997 RMS 0.000410643 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 191 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82737 0.00000 0.00000 0.00001 0.00001 1.82738 R2 2.76311 -0.00002 0.00000 -0.00013 -0.00013 2.76298 R3 1.82737 0.00000 0.00000 0.00001 0.00001 1.82738 A1 1.72880 0.00002 0.00000 0.00014 0.00014 1.72894 A2 1.72880 0.00002 0.00000 0.00014 0.00014 1.72894 D1 -2.96706 0.00100 0.00000 0.00000 0.00000 -2.96706 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-4.912748D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4622 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0529 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.053 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -170.0 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643626 RMS(Int)= 0.00003934 Iteration 2 RMS(Cart)= 0.00003186 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.343977 -0.334895 0.451925 2 8 0 0.284893 0.388937 0.577186 3 8 0 1.452100 -0.388937 0.989855 4 1 0 2.019953 0.334896 1.287701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967006 0.000000 3 O 1.875682 1.462106 0.000000 4 H 2.595247 1.875682 0.967007 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8470616 26.8054108 24.6639320 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6370138485 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002033 -0.000453 -0.005748 Rot= 1.000000 0.000037 -0.000000 -0.000105 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605029865 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000186153 0.000055120 0.000576118 2 8 0.000190825 -0.000095018 -0.000573987 3 8 0.000212925 0.000095134 -0.000567615 4 1 -0.000217598 -0.000055235 0.000565484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576118 RMS 0.000352521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001097133 RMS 0.000448298 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 192 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.19523714D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009344 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82738 0.00001 0.00000 0.00001 0.00001 1.82739 R2 2.76298 -0.00003 0.00000 -0.00014 -0.00014 2.76284 R3 1.82738 0.00001 0.00000 0.00001 0.00001 1.82739 A1 1.72894 0.00003 0.00000 0.00016 0.00016 1.72910 A2 1.72894 0.00003 0.00000 0.00015 0.00015 1.72909 D1 -2.94961 0.00110 0.00000 0.00000 0.00000 -2.94961 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000117 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-5.976186D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4621 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.061 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0609 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -169.0 -DE/DX = 0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643764 RMS(Int)= 0.00003935 Iteration 2 RMS(Cart)= 0.00003183 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.344897 -0.334599 0.455996 2 8 0 0.286163 0.388677 0.573238 3 8 0 1.453594 -0.388677 0.985987 4 1 0 2.018109 0.334600 1.291445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967011 0.000000 3 O 1.875736 1.462031 0.000000 4 H 2.594147 1.875735 0.967012 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8443518 26.8034700 24.6695123 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6381194666 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002031 -0.000497 -0.005743 Rot= 1.000000 0.000041 -0.000000 -0.000115 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605049813 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000198547 0.000064560 0.000623737 2 8 0.000203077 -0.000109003 -0.000621690 3 8 0.000233338 0.000109138 -0.000612325 4 1 -0.000237869 -0.000064695 0.000610278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623737 RMS 0.000381528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001186904 RMS 0.000484988 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 193 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.42751542D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010226 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82739 0.00001 0.00000 0.00001 0.00001 1.82740 R2 2.76284 -0.00003 0.00000 -0.00016 -0.00016 2.76268 R3 1.82739 0.00001 0.00000 0.00001 0.00001 1.82740 A1 1.72910 0.00003 0.00000 0.00017 0.00017 1.72926 A2 1.72909 0.00003 0.00000 0.00017 0.00017 1.72926 D1 -2.93215 0.00119 0.00000 0.00000 -0.00000 -2.93215 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-7.137577D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.462 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0699 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0698 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -168.0 -DE/DX = 0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643913 RMS(Int)= 0.00003935 Iteration 2 RMS(Cart)= 0.00003181 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.345777 -0.334277 0.460077 2 8 0 0.287422 0.388394 0.569292 3 8 0 1.455096 -0.388395 0.982126 4 1 0 2.016227 0.334278 1.295172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967017 0.000000 3 O 1.875795 1.461949 0.000000 4 H 2.592954 1.875793 0.967017 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8415702 26.8013714 24.6755808 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6393244083 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002029 -0.000541 -0.005738 Rot= 1.000000 0.000044 -0.000000 -0.000125 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605071309 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000210163 0.000074561 0.000670052 2 8 0.000214466 -0.000123657 -0.000668115 3 8 0.000253685 0.000123804 -0.000655440 4 1 -0.000257988 -0.000074707 0.000653503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670052 RMS 0.000409761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001274164 RMS 0.000520654 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 194 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.67879007D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011107 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82740 0.00001 0.00000 0.00001 0.00001 1.82741 R2 2.76268 -0.00003 0.00000 -0.00017 -0.00017 2.76252 R3 1.82740 0.00001 0.00000 0.00001 0.00001 1.82741 A1 1.72926 0.00003 0.00000 0.00018 0.00018 1.72945 A2 1.72926 0.00003 0.00000 0.00018 0.00018 1.72944 D1 -2.91470 0.00127 0.00000 0.00000 -0.00000 -2.91470 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000139 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-8.393950D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4619 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0796 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0794 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -167.0 -DE/DX = 0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00644075 RMS(Int)= 0.00003935 Iteration 2 RMS(Cart)= 0.00003177 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.346616 -0.333930 0.464168 2 8 0 0.288670 0.388087 0.565346 3 8 0 1.456606 -0.388089 0.978273 4 1 0 2.014308 0.333931 1.298880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967023 0.000000 3 O 1.875859 1.461860 0.000000 4 H 2.591668 1.875856 0.967023 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8386806 26.7991147 24.6821346 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6406271765 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002027 -0.000585 -0.005732 Rot= 1.000000 0.000048 -0.000000 -0.000135 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605094307 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000220806 0.000085150 0.000714996 2 8 0.000224770 -0.000139001 -0.000713218 3 8 0.000273814 0.000139118 -0.000696890 4 1 -0.000277778 -0.000085267 0.000695111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714996 RMS 0.000437163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001358729 RMS 0.000555219 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 195 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.94886494D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011988 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82741 0.00001 0.00000 0.00001 0.00001 1.82742 R2 2.76252 -0.00003 0.00000 -0.00018 -0.00018 2.76233 R3 1.82741 0.00001 0.00000 0.00001 0.00001 1.82742 A1 1.72945 0.00003 0.00000 0.00020 0.00020 1.72965 A2 1.72944 0.00003 0.00000 0.00020 0.00020 1.72964 D1 -2.89725 0.00136 0.00000 0.00000 0.00000 -2.89725 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000151 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-9.744325D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4619 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.0901 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.0898 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -166.0 -DE/DX = 0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00644248 RMS(Int)= 0.00003935 Iteration 2 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.347414 -0.333557 0.468268 2 8 0 0.289906 0.387758 0.561400 3 8 0 1.458125 -0.387760 0.974428 4 1 0 2.012352 0.333558 1.302571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967029 0.000000 3 O 1.875928 1.461765 0.000000 4 H 2.590290 1.875924 0.967029 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8356980 26.7966977 24.6891703 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6420261582 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.08D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002024 -0.000629 -0.005725 Rot= 1.000000 0.000051 -0.000000 -0.000145 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605118759 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000230737 0.000096188 0.000758414 2 8 0.000234285 -0.000154888 -0.000756805 3 8 0.000293833 0.000155010 -0.000736587 4 1 -0.000297381 -0.000096310 0.000734978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758414 RMS 0.000463694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001440474 RMS 0.000588635 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 196 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.23692385D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012867 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82742 0.00001 0.00000 0.00001 0.00001 1.82743 R2 2.76233 -0.00003 0.00000 -0.00019 -0.00019 2.76214 R3 1.82742 0.00001 0.00000 0.00001 0.00001 1.82743 A1 1.72965 0.00004 0.00000 0.00021 0.00021 1.72986 A2 1.72964 0.00004 0.00000 0.00021 0.00021 1.72985 D1 -2.87979 0.00144 0.00000 0.00000 -0.00000 -2.87979 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-1.118462D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4618 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.1014 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.1012 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -165.0 -DE/DX = 0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00644432 RMS(Int)= 0.00003936 Iteration 2 RMS(Cart)= 0.00003171 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.348172 -0.333158 0.472376 2 8 0 0.291131 0.387406 0.557457 3 8 0 1.459651 -0.387408 0.970591 4 1 0 2.010359 0.333160 1.306243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967037 0.000000 3 O 1.876003 1.461662 0.000000 4 H 2.588818 1.875998 0.967036 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8325815 26.7941199 24.6966848 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6435197629 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.09D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002022 -0.000673 -0.005718 Rot= 1.000000 0.000055 -0.000000 -0.000155 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605144615 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000239668 0.000107739 0.000800269 2 8 0.000242693 -0.000171372 -0.000798878 3 8 0.000313512 0.000171442 -0.000774499 4 1 -0.000316538 -0.000107809 0.000773108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800269 RMS 0.000489302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001519232 RMS 0.000620832 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 197 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.54285073D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013747 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82743 0.00001 0.00000 0.00001 0.00001 1.82745 R2 2.76214 -0.00004 0.00000 -0.00021 -0.00021 2.76194 R3 1.82743 0.00001 0.00000 0.00001 0.00001 1.82745 A1 1.72986 0.00004 0.00000 0.00023 0.00023 1.73008 A2 1.72985 0.00004 0.00000 0.00023 0.00023 1.73008 D1 -2.86234 0.00152 0.00000 0.00000 0.00000 -2.86234 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000174 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.271425D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4617 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.1136 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.1133 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -164.0 -DE/DX = 0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00644628 RMS(Int)= 0.00003936 Iteration 2 RMS(Cart)= 0.00003167 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.348890 -0.332734 0.476494 2 8 0 0.292344 0.387031 0.553514 3 8 0 1.461186 -0.387033 0.966762 4 1 0 2.008329 0.332736 1.309896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967044 0.000000 3 O 1.876082 1.461554 0.000000 4 H 2.587255 1.876078 0.967044 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8293506 26.7913792 24.7046739 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6451061762 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.10D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002019 -0.000717 -0.005711 Rot= 1.000000 0.000059 0.000000 -0.000166 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605171822 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000247894 0.000119645 0.000840415 2 8 0.000250322 -0.000188286 -0.000839248 3 8 0.000332985 0.000188355 -0.000810539 4 1 -0.000335413 -0.000119714 0.000809372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840415 RMS 0.000513952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001594897 RMS 0.000651767 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 198 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.86558954D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014625 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82745 0.00001 0.00000 0.00002 0.00002 1.82746 R2 2.76194 -0.00004 0.00000 -0.00022 -0.00022 2.76172 R3 1.82745 0.00001 0.00000 0.00002 0.00002 1.82746 A1 1.73008 0.00004 0.00000 0.00024 0.00024 1.73032 A2 1.73008 0.00004 0.00000 0.00024 0.00024 1.73032 D1 -2.84489 0.00159 0.00000 0.00000 0.00000 -2.84489 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000185 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-1.432795D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.967 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4616 -DE/DX = 0.0 ! ! R3 R(3,4) 0.967 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.1265 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.1262 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -163.0 -DE/DX = 0.0016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00644834 RMS(Int)= 0.00003937 Iteration 2 RMS(Cart)= 0.00003163 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.349567 -0.332285 0.480619 2 8 0 0.293545 0.386633 0.549574 3 8 0 1.462728 -0.386634 0.962942 4 1 0 2.006263 0.332287 1.313531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967052 0.000000 3 O 1.876167 1.461439 0.000000 4 H 2.585601 1.876162 0.967052 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8259689 26.7884746 24.7131344 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6467836149 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.11D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002016 -0.000762 -0.005703 Rot= 1.000000 0.000062 0.000000 -0.000176 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605200324 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000255167 0.000131946 0.000878829 2 8 0.000256912 -0.000205661 -0.000877925 3 8 0.000352005 0.000205687 -0.000844701 4 1 -0.000353751 -0.000131972 0.000843796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878829 RMS 0.000537602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001667333 RMS 0.000681384 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 199 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.20546527D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015504 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82746 0.00001 0.00000 0.00002 0.00002 1.82748 R2 2.76172 -0.00004 0.00000 -0.00023 -0.00023 2.76149 R3 1.82746 0.00001 0.00000 0.00002 0.00002 1.82748 A1 1.73032 0.00004 0.00000 0.00025 0.00025 1.73058 A2 1.73032 0.00004 0.00000 0.00025 0.00025 1.73057 D1 -2.82743 0.00167 0.00000 0.00000 -0.00000 -2.82743 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-1.602733D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9671 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4614 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9671 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.1403 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.14 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -162.0 -DE/DX = 0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00645051 RMS(Int)= 0.00003937 Iteration 2 RMS(Cart)= 0.00003159 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.350204 -0.331810 0.484753 2 8 0 0.294735 0.386211 0.545636 3 8 0 1.464278 -0.386213 0.959132 4 1 0 2.004161 0.331812 1.317146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967061 0.000000 3 O 1.876257 1.461317 0.000000 4 H 2.583855 1.876253 0.967061 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8224401 26.7854046 24.7220620 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6485502874 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.12D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002013 -0.000806 -0.005694 Rot= 1.000000 0.000066 0.000000 -0.000186 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605230066 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000261688 0.000144532 0.000915400 2 8 0.000262674 -0.000223367 -0.000914770 3 8 0.000370682 0.000223394 -0.000876898 4 1 -0.000371668 -0.000144559 0.000876267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915400 RMS 0.000560220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001736440 RMS 0.000709644 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 200 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.56075981D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016380 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82748 0.00001 0.00000 0.00002 0.00002 1.82750 R2 2.76149 -0.00004 0.00000 -0.00024 -0.00024 2.76125 R3 1.82748 0.00001 0.00000 0.00002 0.00002 1.82750 A1 1.73058 0.00005 0.00000 0.00027 0.00027 1.73085 A2 1.73057 0.00005 0.00000 0.00027 0.00027 1.73084 D1 -2.80998 0.00174 0.00000 0.00000 0.00000 -2.80998 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-1.780380D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9671 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4613 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9671 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.1548 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.1546 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -161.0 -DE/DX = 0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00645278 RMS(Int)= 0.00003937 Iteration 2 RMS(Cart)= 0.00003155 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.350801 -0.331310 0.488893 2 8 0 0.295912 0.385767 0.541701 3 8 0 1.465835 -0.385768 0.955331 4 1 0 2.002023 0.331311 1.320742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967070 0.000000 3 O 1.876352 1.461190 0.000000 4 H 2.582018 1.876349 0.967070 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8187439 26.7821677 24.7314525 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6504041198 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.13D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002010 -0.000851 -0.005686 Rot= 1.000000 0.000070 0.000000 -0.000196 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605260987 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000267375 0.000157390 0.000950078 2 8 0.000267534 -0.000241389 -0.000949743 3 8 0.000388870 0.000241407 -0.000907115 4 1 -0.000389030 -0.000157408 0.000906780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950078 RMS 0.000581771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001802109 RMS 0.000736502 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 201 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.93211494D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017256 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82750 0.00001 0.00000 0.00002 0.00002 1.82752 R2 2.76125 -0.00004 0.00000 -0.00025 -0.00025 2.76100 R3 1.82750 0.00001 0.00000 0.00002 0.00002 1.82752 A1 1.73085 0.00005 0.00000 0.00028 0.00028 1.73113 A2 1.73084 0.00005 0.00000 0.00028 0.00028 1.73112 D1 -2.79253 0.00180 0.00000 0.00000 -0.00000 -2.79253 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000220 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-1.966057D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9671 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4612 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9671 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.1702 -DE/DX = 0.0 ! ! A2 A(2,3,4) 99.1699 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -160.0 -DE/DX = 0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00645515 RMS(Int)= 0.00003938 Iteration 2 RMS(Cart)= 0.00003150 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.351358 -0.330784 0.493041 2 8 0 0.297078 0.385299 0.537768 3 8 0 1.467400 -0.385300 0.951540 4 1 0 1.999849 0.330785 1.324318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967080 0.000000 3 O 1.876453 1.461056 0.000000 4 H 2.580092 1.876450 0.967080 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8148742 26.7787628 24.7413021 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6523433977 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.14D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002007 -0.000895 -0.005676 Rot= 1.000000 0.000073 0.000000 -0.000207 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605293027 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000272216 0.000170456 0.000982821 2 8 0.000271494 -0.000259635 -0.000982805 3 8 0.000406484 0.000259653 -0.000935329 4 1 -0.000405762 -0.000170473 0.000935313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982821 RMS 0.000602227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001864255 RMS 0.000761922 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 202 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.31744801D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018128 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82752 0.00001 0.00000 0.00002 0.00002 1.82754 R2 2.76100 -0.00005 0.00000 -0.00026 -0.00026 2.76073 R3 1.82752 0.00001 0.00000 0.00002 0.00002 1.82754 A1 1.73113 0.00005 0.00000 0.00030 0.00030 1.73142 A2 1.73112 0.00005 0.00000 0.00030 0.00030 1.73142 D1 -2.77507 0.00186 0.00000 0.00000 -0.00000 -2.77507 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-2.158724D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9671 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9671 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.1863 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.1861 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -159.0 -DE/DX = 0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00645761 RMS(Int)= 0.00003938 Iteration 2 RMS(Cart)= 0.00003145 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.351875 -0.330234 0.497195 2 8 0 0.298231 0.384808 0.533838 3 8 0 1.468973 -0.384809 0.947758 4 1 0 1.997641 0.330234 1.327875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967091 0.000000 3 O 1.876559 1.460916 0.000000 4 H 2.578075 1.876557 0.967091 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8108098 26.7751886 24.7516062 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6543660612 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.15D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002003 -0.000940 -0.005666 Rot= 1.000000 0.000077 0.000000 -0.000217 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605326125 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000276352 0.000183694 0.001013525 2 8 0.000274676 -0.000278066 -0.001013832 3 8 0.000423632 0.000278115 -0.000961448 4 1 -0.000421957 -0.000183742 0.000961755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013832 RMS 0.000621554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001922770 RMS 0.000785861 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 203 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.71724124D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018999 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82754 0.00001 0.00000 0.00002 0.00002 1.82756 R2 2.76073 -0.00005 0.00000 -0.00027 -0.00027 2.76046 R3 1.82754 0.00001 0.00000 0.00002 0.00002 1.82756 A1 1.73142 0.00005 0.00000 0.00031 0.00031 1.73173 A2 1.73142 0.00005 0.00000 0.00031 0.00031 1.73173 D1 -2.75762 0.00192 0.00000 0.00000 0.00000 -2.75762 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000244 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-2.358621D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9671 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4609 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9671 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.2033 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.2031 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -158.0 -DE/DX = 0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00646016 RMS(Int)= 0.00003939 Iteration 2 RMS(Cart)= 0.00003140 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.352353 -0.329657 0.501356 2 8 0 0.299372 0.384294 0.529913 3 8 0 1.470553 -0.384295 0.943988 4 1 0 1.995397 0.329658 1.331411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967102 0.000000 3 O 1.876671 1.460771 0.000000 4 H 2.575970 1.876669 0.967102 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8065603 26.7714437 24.7623603 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6564702652 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.16D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.002000 -0.000985 -0.005656 Rot= 1.000000 0.000080 0.000000 -0.000228 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605360216 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000279604 0.000197052 0.001042197 2 8 0.000276946 -0.000296606 -0.001042857 3 8 0.000440018 0.000296656 -0.000985523 4 1 -0.000437360 -0.000197102 0.000986183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042857 RMS 0.000639725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001977578 RMS 0.000808288 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 204 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.12930699D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019864 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82756 0.00001 0.00000 0.00002 0.00002 1.82758 R2 2.76046 -0.00005 0.00000 -0.00029 -0.00029 2.76017 R3 1.82756 0.00001 0.00000 0.00002 0.00002 1.82758 A1 1.73173 0.00006 0.00000 0.00032 0.00032 1.73206 A2 1.73173 0.00006 0.00000 0.00032 0.00032 1.73205 D1 -2.74017 0.00198 0.00000 0.00000 0.00000 -2.74017 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000256 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-2.564653D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9671 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4608 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9671 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.221 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.2209 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -157.0 -DE/DX = 0.002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00646279 RMS(Int)= 0.00003939 Iteration 2 RMS(Cart)= 0.00003135 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.352791 -0.329056 0.505522 2 8 0 0.300500 0.383757 0.525990 3 8 0 1.472140 -0.383757 0.940228 4 1 0 1.993120 0.329057 1.334927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967114 0.000000 3 O 1.876788 1.460620 0.000000 4 H 2.573776 1.876788 0.967114 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8020989 26.7675271 24.7735600 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6586540577 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.17D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001996 -0.001030 -0.005646 Rot= 1.000000 0.000084 0.000000 -0.000238 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605395234 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000282204 0.000210483 0.001068714 2 8 0.000278498 -0.000315199 -0.001069727 3 8 0.000455860 0.000315293 -0.001007416 4 1 -0.000452154 -0.000210577 0.001008429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001069727 RMS 0.000656705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002028564 RMS 0.000829156 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 205 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.55418183D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020728 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82758 0.00001 0.00000 0.00002 0.00002 1.82761 R2 2.76017 -0.00005 0.00000 -0.00030 -0.00030 2.75988 R3 1.82758 0.00001 0.00000 0.00002 0.00002 1.82761 A1 1.73206 0.00006 0.00000 0.00034 0.00034 1.73239 A2 1.73205 0.00006 0.00000 0.00034 0.00034 1.73239 D1 -2.72271 0.00203 0.00000 0.00000 -0.00000 -2.72271 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000267 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-2.777091D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9671 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4606 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9671 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.2395 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.2394 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -156.0 -DE/DX = 0.002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00646549 RMS(Int)= 0.00003940 Iteration 2 RMS(Cart)= 0.00003130 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.353189 -0.328430 0.509694 2 8 0 0.301616 0.383196 0.522072 3 8 0 1.473734 -0.383196 0.936479 4 1 0 1.990808 0.328430 1.338422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967127 0.000000 3 O 1.876911 1.460463 0.000000 4 H 2.571493 1.876911 0.967127 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7974441 26.7634371 24.7852002 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6609154520 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.18D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001992 -0.001076 -0.005634 Rot= 1.000000 0.000088 0.000000 -0.000248 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605431112 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000283946 0.000223934 0.001093090 2 8 0.000279176 -0.000333767 -0.001094483 3 8 0.000470810 0.000333859 -0.001027195 4 1 -0.000466040 -0.000224027 0.001028588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094483 RMS 0.000672463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002075641 RMS 0.000848429 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 206 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.98931257D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021584 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82761 0.00001 0.00000 0.00003 0.00003 1.82763 R2 2.75988 -0.00005 0.00000 -0.00031 -0.00031 2.75957 R3 1.82761 0.00001 0.00000 0.00003 0.00003 1.82763 A1 1.73239 0.00006 0.00000 0.00035 0.00035 1.73274 A2 1.73239 0.00006 0.00000 0.00035 0.00035 1.73274 D1 -2.70526 0.00208 0.00000 0.00000 0.00000 -2.70526 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000279 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-2.994656D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9671 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4605 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9671 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.2588 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.2587 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -155.0 -DE/DX = 0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00646828 RMS(Int)= 0.00003940 Iteration 2 RMS(Cart)= 0.00003124 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.353548 -0.327778 0.513870 2 8 0 0.302719 0.382612 0.518159 3 8 0 1.475336 -0.382612 0.932742 4 1 0 1.988462 0.327778 1.341896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967140 0.000000 3 O 1.877040 1.460301 0.000000 4 H 2.569123 1.877040 0.967140 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7925685 26.7591728 24.7972762 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6632523660 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.19D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001988 -0.001121 -0.005623 Rot= 1.000000 0.000092 0.000000 -0.000259 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605467782 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000285072 0.000237339 0.001115199 2 8 0.000279191 -0.000352237 -0.001116969 3 8 0.000485077 0.000352364 -0.001044718 4 1 -0.000479196 -0.000237466 0.001046488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116969 RMS 0.000686959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002118682 RMS 0.000866056 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 207 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.43554755D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022439 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82763 0.00001 0.00000 0.00003 0.00003 1.82766 R2 2.75957 -0.00006 0.00000 -0.00032 -0.00032 2.75925 R3 1.82763 0.00001 0.00000 0.00003 0.00003 1.82766 A1 1.73274 0.00006 0.00000 0.00036 0.00036 1.73311 A2 1.73274 0.00006 0.00000 0.00036 0.00036 1.73311 D1 -2.68781 0.00212 0.00000 0.00000 -0.00000 -2.68781 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000291 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-3.217774D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9671 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4603 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9671 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.2788 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.2788 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -154.0 -DE/DX = 0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00647113 RMS(Int)= 0.00003941 Iteration 2 RMS(Cart)= 0.00003118 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.353868 -0.327101 0.518052 2 8 0 0.303810 0.382005 0.514250 3 8 0 1.476945 -0.382005 0.929016 4 1 0 1.986083 0.327101 1.345349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967154 0.000000 3 O 1.877174 1.460133 0.000000 4 H 2.566666 1.877175 0.967154 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7874830 26.7547325 24.8097824 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6656626853 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.20D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001984 -0.001166 -0.005610 Rot= 1.000000 0.000095 0.000000 -0.000269 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605505171 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000285394 0.000250645 0.001135040 2 8 0.000278393 -0.000370530 -0.001137213 3 8 0.000498349 0.000370647 -0.001060031 4 1 -0.000491347 -0.000250761 0.001062205 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137213 RMS 0.000700156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002157581 RMS 0.000881994 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 208 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.88979619D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023285 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82766 0.00001 0.00000 0.00003 0.00003 1.82768 R2 2.75925 -0.00006 0.00000 -0.00033 -0.00033 2.75893 R3 1.82766 0.00001 0.00000 0.00003 0.00003 1.82768 A1 1.73311 0.00007 0.00000 0.00038 0.00038 1.73348 A2 1.73311 0.00007 0.00000 0.00038 0.00038 1.73348 D1 -2.67035 0.00216 0.00000 0.00000 0.00000 -2.67035 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-3.444898D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9672 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4601 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9672 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.2996 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.2996 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -153.0 -DE/DX = 0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00647404 RMS(Int)= 0.00003942 Iteration 2 RMS(Cart)= 0.00003112 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.354149 -0.326400 0.522237 2 8 0 0.304887 0.381375 0.510346 3 8 0 1.478560 -0.381375 0.925302 4 1 0 1.983671 0.326400 1.348781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967169 0.000000 3 O 1.877314 1.459960 0.000000 4 H 2.564122 1.877315 0.967169 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7821610 26.7501148 24.8227135 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6681439874 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.21D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001979 -0.001212 -0.005598 Rot= 1.000000 0.000099 0.000000 -0.000280 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605543206 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000285126 0.000263768 0.001152499 2 8 0.000276981 -0.000388559 -0.001155067 3 8 0.000510768 0.000388692 -0.001073023 4 1 -0.000502622 -0.000263900 0.001075591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001155067 RMS 0.000712011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002192208 RMS 0.000896190 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 209 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.35321619D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024128 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82768 0.00002 0.00000 0.00003 0.00003 1.82771 R2 2.75893 -0.00006 0.00000 -0.00034 -0.00034 2.75859 R3 1.82768 0.00002 0.00000 0.00003 0.00003 1.82771 A1 1.73348 0.00007 0.00000 0.00039 0.00039 1.73387 A2 1.73348 0.00007 0.00000 0.00039 0.00039 1.73387 D1 -2.65290 0.00219 0.00000 0.00000 0.00000 -2.65290 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000314 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-3.676608D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9672 -DE/DX = 0.0 ! ! R2 R(2,3) 1.46 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9672 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.3212 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.3212 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -152.0 -DE/DX = 0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00647702 RMS(Int)= 0.00003942 Iteration 2 RMS(Cart)= 0.00003106 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.354391 -0.325673 0.526427 2 8 0 0.305952 0.380721 0.506447 3 8 0 1.480182 -0.380721 0.921601 4 1 0 1.981226 0.325673 1.352192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967184 0.000000 3 O 1.877459 1.459783 0.000000 4 H 2.561493 1.877460 0.967184 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7766001 26.7453183 24.8360638 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6706940290 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.22D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001975 -0.001258 -0.005585 Rot= 1.000000 0.000103 -0.000000 -0.000290 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605581813 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000284125 0.000276657 0.001167554 2 8 0.000274832 -0.000406242 -0.001170538 3 8 0.000522100 0.000406357 -0.001083717 4 1 -0.000512807 -0.000276771 0.001086700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170538 RMS 0.000722485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002222451 RMS 0.000908598 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 210 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.82220089D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024963 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82771 0.00002 0.00000 0.00003 0.00003 1.82774 R2 2.75859 -0.00006 0.00000 -0.00035 -0.00035 2.75824 R3 1.82771 0.00002 0.00000 0.00003 0.00003 1.82774 A1 1.73387 0.00007 0.00000 0.00040 0.00040 1.73427 A2 1.73387 0.00007 0.00000 0.00040 0.00040 1.73427 D1 -2.63545 0.00222 0.00000 0.00000 0.00000 -2.63545 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000326 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-3.911100D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9672 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4598 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9672 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.3435 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.3435 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -151.0 -DE/DX = 0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00648004 RMS(Int)= 0.00003943 Iteration 2 RMS(Cart)= 0.00003100 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.354594 -0.324922 0.530619 2 8 0 0.307003 0.380044 0.502554 3 8 0 1.481812 -0.380044 0.917912 4 1 0 1.978748 0.324921 1.355581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967200 0.000000 3 O 1.877610 1.459600 0.000000 4 H 2.558778 1.877611 0.967200 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7707739 26.7403410 24.8498270 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6733100217 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.23D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001970 -0.001303 -0.005572 Rot= 1.000000 0.000106 0.000000 -0.000301 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605620912 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000282548 0.000289221 0.001180115 2 8 0.000272109 -0.000423491 -0.001183504 3 8 0.000532408 0.000423602 -0.001092040 4 1 -0.000521968 -0.000289332 0.001095429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183504 RMS 0.000731540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002248191 RMS 0.000919169 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 211 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.29813130D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025793 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82774 0.00002 0.00000 0.00003 0.00003 1.82777 R2 2.75824 -0.00006 0.00000 -0.00035 -0.00035 2.75789 R3 1.82774 0.00002 0.00000 0.00003 0.00003 1.82777 A1 1.73427 0.00007 0.00000 0.00041 0.00041 1.73469 A2 1.73427 0.00007 0.00000 0.00041 0.00041 1.73469 D1 -2.61799 0.00225 0.00000 0.00000 0.00000 -2.61799 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-4.149066D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9672 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4596 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9672 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.3665 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.3666 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -150.0 -DE/DX = 0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00648312 RMS(Int)= 0.00003944 Iteration 2 RMS(Cart)= 0.00003093 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.354759 -0.324145 0.534815 2 8 0 0.308041 0.379344 0.498667 3 8 0 1.483447 -0.379344 0.914237 4 1 0 1.976239 0.324145 1.358947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967217 0.000000 3 O 1.877767 1.459412 0.000000 4 H 2.555979 1.877768 0.967217 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7646692 26.7351819 24.8639973 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6759895616 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.24D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001965 -0.001349 -0.005558 Rot= 1.000000 0.000110 -0.000000 -0.000312 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605660426 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000280289 0.000301421 0.001190150 2 8 0.000268692 -0.000440233 -0.001193964 3 8 0.000541546 0.000440318 -0.001097990 4 1 -0.000529950 -0.000301505 0.001101804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193964 RMS 0.000739137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002269321 RMS 0.000927861 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 212 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.77725526D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026615 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82777 0.00002 0.00000 0.00003 0.00003 1.82781 R2 2.75789 -0.00006 0.00000 -0.00036 -0.00036 2.75753 R3 1.82777 0.00002 0.00000 0.00003 0.00003 1.82781 A1 1.73469 0.00008 0.00000 0.00043 0.00043 1.73511 A2 1.73469 0.00008 0.00000 0.00043 0.00043 1.73512 D1 -2.60054 0.00227 0.00000 0.00000 0.00000 -2.60054 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000349 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-4.388628D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9672 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4594 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9672 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.3903 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.3903 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -149.0 -DE/DX = 0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00648624 RMS(Int)= 0.00003944 Iteration 2 RMS(Cart)= 0.00003087 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.354885 -0.323344 0.539014 2 8 0 0.309066 0.378620 0.494786 3 8 0 1.485090 -0.378620 0.910574 4 1 0 1.973698 0.323344 1.362292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967234 0.000000 3 O 1.877929 1.459220 0.000000 4 H 2.553095 1.877931 0.967234 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7582739 26.7298376 24.8785670 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6787293262 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.25D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001960 -0.001395 -0.005543 Rot= 1.000000 0.000114 0.000000 -0.000322 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605700273 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000277581 0.000313098 0.001197594 2 8 0.000264888 -0.000456317 -0.001201791 3 8 0.000549521 0.000456391 -0.001101585 4 1 -0.000536827 -0.000313172 0.001105782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201791 RMS 0.000745250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002285774 RMS 0.000934647 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 213 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.26006620D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027427 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82781 0.00002 0.00000 0.00003 0.00003 1.82784 R2 2.75753 -0.00006 0.00000 -0.00037 -0.00037 2.75716 R3 1.82781 0.00002 0.00000 0.00003 0.00003 1.82784 A1 1.73511 0.00008 0.00000 0.00044 0.00044 1.73555 A2 1.73512 0.00008 0.00000 0.00044 0.00044 1.73555 D1 -2.58309 0.00229 0.00000 0.00000 0.00000 -2.58309 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000360 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-4.630033D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9672 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4592 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9672 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.4147 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.4148 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -148.0 -DE/DX = 0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00648940 RMS(Int)= 0.00003945 Iteration 2 RMS(Cart)= 0.00003080 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.354973 -0.322519 0.543214 2 8 0 0.310077 0.377873 0.490912 3 8 0 1.486738 -0.377873 0.906925 4 1 0 1.971126 0.322519 1.365615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967252 0.000000 3 O 1.878098 1.459024 0.000000 4 H 2.550128 1.878098 0.967252 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7515160 26.7243093 24.8935315 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6815272195 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.26D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001955 -0.001442 -0.005529 Rot= 1.000000 0.000118 -0.000000 -0.000333 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605740370 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000274174 0.000324308 0.001202422 2 8 0.000260365 -0.000471768 -0.001207038 3 8 0.000556205 0.000471801 -0.001102778 4 1 -0.000542396 -0.000324341 0.001107394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207038 RMS 0.000749847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002297443 RMS 0.000939481 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 214 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.74606711D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028236 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82784 0.00002 0.00000 0.00004 0.00004 1.82788 R2 2.75716 -0.00006 0.00000 -0.00038 -0.00038 2.75678 R3 1.82784 0.00002 0.00000 0.00004 0.00004 1.82788 A1 1.73555 0.00008 0.00000 0.00045 0.00045 1.73600 A2 1.73555 0.00008 0.00000 0.00045 0.00045 1.73601 D1 -2.56563 0.00230 0.00000 0.00000 0.00000 -2.56563 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000372 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-4.873034D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9673 -DE/DX = 0.0 ! ! R2 R(2,3) 1.459 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9673 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.4399 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.4399 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -147.0 -DE/DX = 0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649258 RMS(Int)= 0.00003946 Iteration 2 RMS(Cart)= 0.00003073 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.355023 -0.321669 0.547417 2 8 0 0.311075 0.377103 0.487045 3 8 0 1.488393 -0.377103 0.903290 4 1 0 1.968524 0.321668 1.368915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967271 0.000000 3 O 1.878271 1.458824 0.000000 4 H 2.547079 1.878272 0.967271 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7444208 26.7185926 24.9088820 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6843796117 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.27D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001950 -0.001488 -0.005513 Rot= 1.000000 0.000122 0.000000 -0.000344 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605780633 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000270343 0.000334881 0.001204574 2 8 0.000255455 -0.000486405 -0.001209576 3 8 0.000561667 0.000486420 -0.001101579 4 1 -0.000546779 -0.000334897 0.001106580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209576 RMS 0.000752902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002304270 RMS 0.000942342 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 215 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.02315139D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029033 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82788 0.00002 0.00000 0.00004 0.00004 1.82791 R2 2.75678 -0.00007 0.00000 -0.00039 -0.00039 2.75639 R3 1.82788 0.00002 0.00000 0.00004 0.00004 1.82791 A1 1.73600 0.00008 0.00000 0.00046 0.00046 1.73647 A2 1.73601 0.00008 0.00000 0.00046 0.00046 1.73647 D1 -2.54818 0.00230 0.00000 0.00000 0.00000 -2.54818 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000384 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-5.115757D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9673 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4588 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9673 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.4657 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.4658 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -146.0 -DE/DX = 0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649580 RMS(Int)= 0.00003946 Iteration 2 RMS(Cart)= 0.00003066 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.355035 -0.320794 0.551621 2 8 0 0.312058 0.376309 0.483184 3 8 0 1.490055 -0.376309 0.899669 4 1 0 1.965891 0.320794 1.372192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967290 0.000000 3 O 1.878451 1.458619 0.000000 4 H 2.543947 1.878451 0.967290 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7369394 26.7126861 24.9246116 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6872834555 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.28D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001944 -0.001534 -0.005498 Rot= 1.000000 0.000125 -0.000000 -0.000354 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605820978 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000265951 0.000344795 0.001204041 2 8 0.000250026 -0.000500202 -0.001209431 3 8 0.000565723 0.000500181 -0.001098017 4 1 -0.000549798 -0.000344775 0.001103407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209431 RMS 0.000754392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002306184 RMS 0.000943202 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 216 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.07191055D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029825 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82791 0.00002 0.00000 0.00004 0.00004 1.82795 R2 2.75639 -0.00007 0.00000 -0.00039 -0.00039 2.75600 R3 1.82791 0.00002 0.00000 0.00004 0.00004 1.82795 A1 1.73647 0.00008 0.00000 0.00047 0.00047 1.73694 A2 1.73647 0.00008 0.00000 0.00047 0.00047 1.73694 D1 -2.53073 0.00231 0.00000 0.00000 0.00000 -2.53073 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000395 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-5.359553D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9673 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4586 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9673 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.4922 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.4923 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -145.0 -DE/DX = 0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649903 RMS(Int)= 0.00003947 Iteration 2 RMS(Cart)= 0.00003059 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.355010 -0.319895 0.555826 2 8 0 0.313028 0.375492 0.479331 3 8 0 1.491722 -0.375492 0.896063 4 1 0 1.963228 0.319895 1.375447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967310 0.000000 3 O 1.878635 1.458411 0.000000 4 H 2.540735 1.878636 0.967310 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7290577 26.7065883 24.9407134 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6902359305 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.29D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001939 -0.001581 -0.005482 Rot= 1.000000 0.000129 -0.000000 -0.000365 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605861317 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000261149 0.000353973 0.001200770 2 8 0.000244206 -0.000513049 -0.001206527 3 8 0.000568488 0.000513015 -0.001092045 4 1 -0.000551545 -0.000353939 0.001097801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206527 RMS 0.000754292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002303124 RMS 0.000942034 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 217 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.12047008D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030609 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82795 0.00002 0.00000 0.00004 0.00004 1.82799 R2 2.75600 -0.00007 0.00000 -0.00040 -0.00040 2.75560 R3 1.82795 0.00002 0.00000 0.00004 0.00004 1.82799 A1 1.73694 0.00009 0.00000 0.00049 0.00049 1.73743 A2 1.73694 0.00009 0.00000 0.00049 0.00049 1.73743 D1 -2.51327 0.00230 0.00000 0.00000 -0.00000 -2.51327 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-5.602350D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9673 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4584 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9673 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.5194 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.5194 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -144.0 -DE/DX = 0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00650227 RMS(Int)= 0.00003948 Iteration 2 RMS(Cart)= 0.00003051 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.354947 -0.318971 0.560032 2 8 0 0.313984 0.374652 0.475486 3 8 0 1.493396 -0.374652 0.892471 4 1 0 1.960535 0.318971 1.378678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967331 0.000000 3 O 1.878826 1.458199 0.000000 4 H 2.537442 1.878826 0.967331 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7207654 26.7002959 24.9571786 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6932333833 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.30D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001933 -0.001628 -0.005465 Rot= 1.000000 0.000133 -0.000000 -0.000376 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605901565 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000255841 0.000362305 0.001194795 2 8 0.000237989 -0.000524839 -0.001200911 3 8 0.000569657 0.000524781 -0.001083780 4 1 -0.000551805 -0.000362248 0.001089896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200911 RMS 0.000752585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002295051 RMS 0.000938824 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 218 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.16891663D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031381 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82799 0.00002 0.00000 0.00004 0.00004 1.82803 R2 2.75560 -0.00007 0.00000 -0.00041 -0.00041 2.75519 R3 1.82799 0.00002 0.00000 0.00004 0.00004 1.82803 A1 1.73743 0.00009 0.00000 0.00050 0.00050 1.73792 A2 1.73743 0.00009 0.00000 0.00050 0.00050 1.73792 D1 -2.49582 0.00230 0.00000 0.00000 0.00000 -2.49582 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000418 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-5.844583D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9673 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4582 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9673 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.5472 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.5472 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -143.0 -DE/DX = 0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00650553 RMS(Int)= 0.00003949 Iteration 2 RMS(Cart)= 0.00003044 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.354847 -0.318024 0.564237 2 8 0 0.314926 0.373788 0.471648 3 8 0 1.495075 -0.373788 0.888894 4 1 0 1.957814 0.318024 1.381887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967353 0.000000 3 O 1.879022 1.457984 0.000000 4 H 2.534069 1.879022 0.967353 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7120012 26.6938098 24.9740017 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6962735334 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.31D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001927 -0.001675 -0.005448 Rot= 1.000000 0.000137 0.000000 -0.000387 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605941632 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000250235 0.000369796 0.001186025 2 8 0.000231469 -0.000535546 -0.001192467 3 8 0.000569547 0.000535501 -0.001073078 4 1 -0.000550781 -0.000369751 0.001079520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192467 RMS 0.000749248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002281892 RMS 0.000933542 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 219 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.21726580D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032152 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82803 0.00002 0.00000 0.00004 0.00004 1.82808 R2 2.75519 -0.00007 0.00000 -0.00041 -0.00041 2.75478 R3 1.82803 0.00002 0.00000 0.00004 0.00004 1.82808 A1 1.73792 0.00009 0.00000 0.00051 0.00051 1.73843 A2 1.73792 0.00009 0.00000 0.00051 0.00051 1.73843 D1 -2.47837 0.00228 0.00000 0.00000 0.00000 -2.47837 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.000430 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-6.086329D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9674 -DE/DX = 0.0 ! ! R2 R(2,3) 1.458 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9674 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.5757 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.5757 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -142.0 -DE/DX = 0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00650878 RMS(Int)= 0.00003950 Iteration 2 RMS(Cart)= 0.00003036 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.354710 -0.317052 0.568443 2 8 0 0.315854 0.372901 0.467819 3 8 0 1.496761 -0.372901 0.885333 4 1 0 1.955064 0.317052 1.385071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967376 0.000000 3 O 1.879224 1.457765 0.000000 4 H 2.530618 1.879224 0.967376 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7028009 26.6871255 24.9911730 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6993525305 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.32D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001921 -0.001722 -0.005431 Rot= 1.000000 0.000141 -0.000000 -0.000398 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605981429 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000244163 0.000376331 0.001174511 2 8 0.000224576 -0.000545035 -0.001181283 3 8 0.000567795 0.000544991 -0.001060075 4 1 -0.000548208 -0.000376287 0.001066847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181283 RMS 0.000744261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002263612 RMS 0.000926175 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 220 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.26508353D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032909 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82808 0.00002 0.00000 0.00004 0.00004 1.82812 R2 2.75478 -0.00007 0.00000 -0.00042 -0.00042 2.75436 R3 1.82808 0.00002 0.00000 0.00004 0.00004 1.82812 A1 1.73843 0.00009 0.00000 0.00052 0.00052 1.73895 A2 1.73843 0.00009 0.00000 0.00052 0.00052 1.73895 D1 -2.46091 0.00226 0.00000 0.00000 0.00000 -2.46091 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000441 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-6.325418D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9674 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4578 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9674 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.6048 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.6047 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -141.0 -DE/DX = 0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00651202 RMS(Int)= 0.00003950 Iteration 2 RMS(Cart)= 0.00003028 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.354537 -0.316056 0.572648 2 8 0 0.316767 0.371990 0.463999 3 8 0 1.498452 -0.371991 0.881787 4 1 0 1.952287 0.316056 1.388233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967399 0.000000 3 O 1.879431 1.457544 0.000000 4 H 2.527089 1.879431 0.967399 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.6931251 26.6802416 25.0086846 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7024672287 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.33D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001915 -0.001769 -0.005413 Rot= 1.000000 0.000144 -0.000000 -0.000409 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606020867 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000237854 0.000381849 0.001160199 2 8 0.000217505 -0.000553242 -0.001167255 3 8 0.000564586 0.000553234 -0.001044709 4 1 -0.000544237 -0.000381842 0.001051765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167255 RMS 0.000737607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002240155 RMS 0.000916702 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 221 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.31271798D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033662 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82812 0.00002 0.00000 0.00005 0.00005 1.82816 R2 2.75436 -0.00007 0.00000 -0.00042 -0.00042 2.75393 R3 1.82812 0.00002 0.00000 0.00005 0.00005 1.82817 A1 1.73895 0.00009 0.00000 0.00053 0.00053 1.73948 A2 1.73895 0.00009 0.00000 0.00053 0.00053 1.73948 D1 -2.44346 0.00224 0.00000 0.00000 0.00000 -2.44346 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000452 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-6.563590D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9674 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4575 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9674 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.6344 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.6344 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -140.0 -DE/DX = 0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00651526 RMS(Int)= 0.00003951 Iteration 2 RMS(Cart)= 0.00003020 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.354327 -0.315036 0.576852 2 8 0 0.317666 0.371056 0.460187 3 8 0 1.500149 -0.371057 0.878258 4 1 0 1.949481 0.315036 1.391371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967423 0.000000 3 O 1.879644 1.457319 0.000000 4 H 2.523482 1.879644 0.967423 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.6829776 26.6731563 25.0265285 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7056145548 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.34D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001908 -0.001816 -0.005395 Rot= 1.000000 0.000148 -0.000000 -0.000420 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606059855 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000231178 0.000386291 0.001143115 2 8 0.000210147 -0.000560068 -0.001150452 3 8 0.000559718 0.000560094 -0.001027047 4 1 -0.000538688 -0.000386317 0.001034384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150452 RMS 0.000729266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002211486 RMS 0.000905107 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 222 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.35969444D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034406 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82816 0.00002 0.00000 0.00005 0.00005 1.82821 R2 2.75393 -0.00007 0.00000 -0.00043 -0.00043 2.75351 R3 1.82817 0.00002 0.00000 0.00005 0.00005 1.82821 A1 1.73948 0.00010 0.00000 0.00054 0.00054 1.74002 A2 1.73948 0.00010 0.00000 0.00054 0.00054 1.74002 D1 -2.42601 0.00221 0.00000 0.00000 0.00000 -2.42601 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.000464 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-6.798472D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9674 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4573 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9674 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.6647 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.6647 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -139.0 -DE/DX = 0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00651847 RMS(Int)= 0.00003952 Iteration 2 RMS(Cart)= 0.00003012 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.354081 -0.313992 0.581054 2 8 0 0.318550 0.370099 0.456384 3 8 0 1.501851 -0.370099 0.874744 4 1 0 1.946648 0.313992 1.394485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967448 0.000000 3 O 1.879863 1.457092 0.000000 4 H 2.519799 1.879862 0.967448 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.6723416 26.6658669 25.0446956 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7087909101 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.34D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001902 -0.001864 -0.005376 Rot= 1.000000 0.000152 -0.000000 -0.000431 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606098302 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000224285 0.000389584 0.001123231 2 8 0.000202657 -0.000565439 -0.001130808 3 8 0.000553256 0.000565521 -0.001007075 4 1 -0.000531628 -0.000389665 0.001014652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130808 RMS 0.000719220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002177554 RMS 0.000891371 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 223 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.40635015D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035144 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82821 0.00003 0.00000 0.00005 0.00005 1.82826 R2 2.75351 -0.00007 0.00000 -0.00043 -0.00043 2.75307 R3 1.82821 0.00003 0.00000 0.00005 0.00005 1.82826 A1 1.74002 0.00010 0.00000 0.00055 0.00055 1.74056 A2 1.74002 0.00010 0.00000 0.00055 0.00055 1.74056 D1 -2.40855 0.00218 0.00000 0.00000 0.00000 -2.40855 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000475 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-7.031751D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9674 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4571 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9674 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.6956 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.6955 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -138.0 -DE/DX = 0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00652166 RMS(Int)= 0.00003953 Iteration 2 RMS(Cart)= 0.00003004 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.353799 -0.312924 0.585254 2 8 0 0.319420 0.369118 0.452591 3 8 0 1.503559 -0.369118 0.871247 4 1 0 1.943789 0.312925 1.397574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967474 0.000000 3 O 1.880088 1.456863 0.000000 4 H 2.516041 1.880087 0.967474 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.6612210 26.6583720 25.0631778 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7119932796 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.35D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001895 -0.001912 -0.005357 Rot= 1.000000 0.000156 -0.000000 -0.000442 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606136114 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000217161 0.000391667 0.001100556 2 8 0.000195019 -0.000569255 -0.001108346 3 8 0.000545126 0.000569391 -0.000984825 4 1 -0.000522983 -0.000391803 0.000992615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108346 RMS 0.000707452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002138319 RMS 0.000875480 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 224 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.45223477D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035873 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82826 0.00003 0.00000 0.00005 0.00005 1.82831 R2 2.75307 -0.00007 0.00000 -0.00044 -0.00044 2.75263 R3 1.82826 0.00003 0.00000 0.00005 0.00005 1.82831 A1 1.74056 0.00010 0.00000 0.00056 0.00056 1.74112 A2 1.74056 0.00010 0.00000 0.00056 0.00056 1.74112 D1 -2.39110 0.00214 0.00000 0.00000 -0.00000 -2.39110 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-7.261174D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9675 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4569 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9675 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.727 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.7269 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -137.0 -DE/DX = 0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00652481 RMS(Int)= 0.00003954 Iteration 2 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.353482 -0.311833 0.589452 2 8 0 0.320275 0.368113 0.448807 3 8 0 1.505272 -0.368114 0.867767 4 1 0 1.940903 0.311833 1.400640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967500 0.000000 3 O 1.880318 1.456632 0.000000 4 H 2.512208 1.880316 0.967500 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.6496080 26.6506687 25.0819653 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7152178999 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.36D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001888 -0.001960 -0.005338 Rot= 1.000000 0.000160 -0.000000 -0.000453 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606173200 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000209818 0.000392474 0.001075090 2 8 0.000187265 -0.000571446 -0.001083064 3 8 0.000535248 0.000571636 -0.000960319 4 1 -0.000512695 -0.000392664 0.000968294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083064 RMS 0.000693940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002093728 RMS 0.000857413 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 225 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.49769111D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036598 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82831 0.00003 0.00000 0.00005 0.00005 1.82836 R2 2.75263 -0.00007 0.00000 -0.00044 -0.00044 2.75219 R3 1.82831 0.00003 0.00000 0.00005 0.00005 1.82836 A1 1.74112 0.00010 0.00000 0.00057 0.00057 1.74169 A2 1.74112 0.00010 0.00000 0.00057 0.00057 1.74169 D1 -2.37365 0.00209 0.00000 0.00000 0.00000 -2.37365 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.000498 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-7.488456D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9675 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4566 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9675 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.759 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.7589 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -136.0 -DE/DX = 0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00652792 RMS(Int)= 0.00003955 Iteration 2 RMS(Cart)= 0.00002988 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.353130 -0.310718 0.593648 2 8 0 0.321115 0.367085 0.445033 3 8 0 1.506991 -0.367086 0.864304 4 1 0 1.937993 0.310718 1.403682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967527 0.000000 3 O 1.880554 1.456398 0.000000 4 H 2.508302 1.880552 0.967527 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.6375106 26.6427554 25.1010496 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7184616866 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.37D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001881 -0.002008 -0.005318 Rot= 1.000000 0.000164 0.000000 -0.000464 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606209465 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000202368 0.000391931 0.001046826 2 8 0.000179497 -0.000571897 -0.001054933 3 8 0.000523668 0.000572133 -0.000933562 4 1 -0.000500797 -0.000392167 0.000941669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054933 RMS 0.000678664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002043737 RMS 0.000837154 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 226 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.54226370D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037314 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82836 0.00003 0.00000 0.00005 0.00005 1.82841 R2 2.75219 -0.00007 0.00000 -0.00044 -0.00044 2.75175 R3 1.82836 0.00003 0.00000 0.00005 0.00005 1.82841 A1 1.74169 0.00010 0.00000 0.00058 0.00058 1.74227 A2 1.74169 0.00010 0.00000 0.00058 0.00058 1.74227 D1 -2.35619 0.00204 0.00000 0.00000 -0.00000 -2.35619 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.000509 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-7.711318D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9675 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4564 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9675 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.7916 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.7914 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -135.0 -DE/DX = 0.002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00653099 RMS(Int)= 0.00003956 Iteration 2 RMS(Cart)= 0.00002980 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.352743 -0.309579 0.597840 2 8 0 0.321940 0.366033 0.441270 3 8 0 1.508715 -0.366034 0.860858 4 1 0 1.935056 0.309580 1.406699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967555 0.000000 3 O 1.880796 1.456163 0.000000 4 H 2.504324 1.880793 0.967555 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.6249229 26.6346293 25.1204206 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7217207750 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.38D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001874 -0.002056 -0.005298 Rot= 1.000000 0.000168 -0.000000 -0.000475 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606244815 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000194730 0.000389981 0.001015774 2 8 0.000171655 -0.000570545 -0.001023990 3 8 0.000510226 0.000570805 -0.000904590 4 1 -0.000487152 -0.000390241 0.000912806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023990 RMS 0.000661601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001988284 RMS 0.000814679 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 227 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.58630559D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038027 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82841 0.00003 0.00000 0.00005 0.00005 1.82847 R2 2.75175 -0.00007 0.00000 -0.00045 -0.00045 2.75130 R3 1.82841 0.00003 0.00000 0.00005 0.00005 1.82847 A1 1.74227 0.00011 0.00000 0.00059 0.00059 1.74286 A2 1.74227 0.00011 0.00000 0.00059 0.00059 1.74285 D1 -2.33874 0.00199 0.00000 0.00000 0.00000 -2.33874 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.000521 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-7.931528D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9676 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4562 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9676 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.8247 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.8245 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -134.0 -DE/DX = 0.002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00653399 RMS(Int)= 0.00003957 Iteration 2 RMS(Cart)= 0.00002972 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.352321 -0.308417 0.602028 2 8 0 0.322750 0.364958 0.437517 3 8 0 1.510444 -0.364959 0.857430 4 1 0 1.932096 0.308417 1.409691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967584 0.000000 3 O 1.881043 1.455927 0.000000 4 H 2.500273 1.881041 0.967584 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.6118591 26.6262882 25.1400690 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7249918244 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.38D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001867 -0.002105 -0.005277 Rot= 1.000000 0.000172 0.000000 -0.000486 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606279152 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000187107 0.000386526 0.000981920 2 8 0.000163937 -0.000567255 -0.000990168 3 8 0.000495035 0.000567526 -0.000873404 4 1 -0.000471865 -0.000386797 0.000881652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990168 RMS 0.000642730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001927320 RMS 0.000789972 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 228 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.62935929D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038732 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82847 0.00003 0.00000 0.00006 0.00006 1.82852 R2 2.75130 -0.00007 0.00000 -0.00045 -0.00045 2.75085 R3 1.82847 0.00003 0.00000 0.00006 0.00006 1.82852 A1 1.74286 0.00011 0.00000 0.00060 0.00060 1.74345 A2 1.74285 0.00011 0.00000 0.00060 0.00060 1.74345 D1 -2.32129 0.00193 0.00000 0.00000 -0.00000 -2.32129 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-8.146796D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9676 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4559 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9676 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.8582 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.8581 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -133.0 -DE/DX = 0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00653694 RMS(Int)= 0.00003958 Iteration 2 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.351866 -0.307231 0.606212 2 8 0 0.323545 0.363859 0.433775 3 8 0 1.512178 -0.363859 0.854020 4 1 0 1.929111 0.307232 1.412659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967613 0.000000 3 O 1.881296 1.455689 0.000000 4 H 2.496153 1.881294 0.967613 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.5983075 26.6177297 25.1599846 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7282709113 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.39D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001859 -0.002154 -0.005256 Rot= 1.000000 0.000176 0.000000 -0.000497 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606312382 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000179342 0.000381518 0.000945275 2 8 0.000156202 -0.000561969 -0.000953535 3 8 0.000477887 0.000562220 -0.000840049 4 1 -0.000454747 -0.000381768 0.000848310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953535 RMS 0.000622028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001860783 RMS 0.000763010 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 229 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.67180873D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039435 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82852 0.00003 0.00000 0.00006 0.00006 1.82858 R2 2.75085 -0.00007 0.00000 -0.00045 -0.00045 2.75040 R3 1.82852 0.00003 0.00000 0.00006 0.00006 1.82858 A1 1.74345 0.00011 0.00000 0.00060 0.00060 1.74405 A2 1.74345 0.00011 0.00000 0.00060 0.00060 1.74405 D1 -2.30383 0.00186 0.00000 0.00000 0.00000 -2.30383 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000543 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-8.359044D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9676 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4557 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9676 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.8924 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.8922 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -132.0 -DE/DX = 0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00653982 RMS(Int)= 0.00003959 Iteration 2 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.351376 -0.306022 0.610392 2 8 0 0.324324 0.362736 0.430043 3 8 0 1.513917 -0.362736 0.850629 4 1 0 1.926104 0.306023 1.415603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967643 0.000000 3 O 1.881555 1.455450 0.000000 4 H 2.491962 1.881553 0.967643 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.5842864 26.6089513 25.1801572 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7315543829 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.40D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001852 -0.002203 -0.005234 Rot= 1.000000 0.000180 0.000000 -0.000509 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606344406 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000171673 0.000374849 0.000905826 2 8 0.000148681 -0.000554544 -0.000914013 3 8 0.000458928 0.000554765 -0.000804534 4 1 -0.000435937 -0.000375069 0.000812721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914013 RMS 0.000599474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001788631 RMS 0.000733781 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 230 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.71317807D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040131 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82858 0.00003 0.00000 0.00006 0.00006 1.82864 R2 2.75040 -0.00007 0.00000 -0.00045 -0.00045 2.74995 R3 1.82858 0.00003 0.00000 0.00006 0.00006 1.82864 A1 1.74405 0.00011 0.00000 0.00061 0.00061 1.74467 A2 1.74405 0.00011 0.00000 0.00061 0.00061 1.74467 D1 -2.28638 0.00179 0.00000 0.00000 0.00000 -2.28638 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.000554 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-8.565890D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9676 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4555 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9676 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.9269 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.9269 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -131.0 -DE/DX = 0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00654261 RMS(Int)= 0.00003960 Iteration 2 RMS(Cart)= 0.00002946 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.350853 -0.304790 0.614567 2 8 0 0.325087 0.361590 0.426324 3 8 0 1.515661 -0.361590 0.847255 4 1 0 1.923073 0.304790 1.418521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967674 0.000000 3 O 1.881819 1.455210 0.000000 4 H 2.487704 1.881818 0.967673 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.5697842 26.5999501 25.2005760 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7348380667 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.40D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001844 -0.002252 -0.005212 Rot= 1.000000 0.000184 0.000000 -0.000520 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606375125 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000163970 0.000366462 0.000863588 2 8 0.000141271 -0.000544917 -0.000871667 3 8 0.000437977 0.000545084 -0.000766918 4 1 -0.000415278 -0.000366629 0.000774997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871667 RMS 0.000575055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001710820 RMS 0.000702272 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 231 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.75386290D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040825 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82864 0.00003 0.00000 0.00006 0.00006 1.82870 R2 2.74995 -0.00007 0.00000 -0.00045 -0.00045 2.74950 R3 1.82864 0.00003 0.00000 0.00006 0.00006 1.82870 A1 1.74467 0.00011 0.00000 0.00062 0.00062 1.74529 A2 1.74467 0.00011 0.00000 0.00062 0.00062 1.74529 D1 -2.26893 0.00171 0.00000 0.00000 0.00000 -2.26893 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.000566 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-8.769315D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9677 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4552 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9677 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.962 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.962 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -130.0 -DE/DX = 0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00654533 RMS(Int)= 0.00003961 Iteration 2 RMS(Cart)= 0.00002938 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.350297 -0.303535 0.618736 2 8 0 0.325835 0.360419 0.422615 3 8 0 1.517410 -0.360419 0.843901 4 1 0 1.920021 0.303535 1.421414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967705 0.000000 3 O 1.882090 1.454970 0.000000 4 H 2.483378 1.882090 0.967705 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.5548128 26.5907239 25.2212305 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7381182038 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.41D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001836 -0.002302 -0.005190 Rot= 1.000000 0.000188 0.000000 -0.000532 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606404440 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000156334 0.000356271 0.000818572 2 8 0.000134055 -0.000532964 -0.000826488 3 8 0.000415091 0.000533072 -0.000727233 4 1 -0.000392812 -0.000356380 0.000735149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826488 RMS 0.000548758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001627329 RMS 0.000668481 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 232 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.79343481D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041514 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82870 0.00003 0.00000 0.00006 0.00006 1.82876 R2 2.74950 -0.00007 0.00000 -0.00045 -0.00045 2.74904 R3 1.82870 0.00003 0.00000 0.00006 0.00006 1.82876 A1 1.74529 0.00012 0.00000 0.00063 0.00063 1.74592 A2 1.74529 0.00012 0.00000 0.00063 0.00063 1.74592 D1 -2.25147 0.00163 0.00000 0.00000 0.00000 -2.25147 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000578 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-8.967174D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9677 -DE/DX = 0.0 ! ! R2 R(2,3) 1.455 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9677 -DE/DX = 0.0 ! ! A1 A(1,2,3) 99.9976 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 99.9976 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -129.0 -DE/DX = 0.0016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00654795 RMS(Int)= 0.00003962 Iteration 2 RMS(Cart)= 0.00002930 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.349708 -0.302257 0.622899 2 8 0 0.326567 0.359225 0.418919 3 8 0 1.519163 -0.359224 0.840566 4 1 0 1.916946 0.302257 1.424283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967737 0.000000 3 O 1.882366 1.454730 0.000000 4 H 2.478987 1.882368 0.967736 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.5393719 26.5812690 25.2421088 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7413902159 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.42D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001828 -0.002351 -0.005167 Rot= 1.000000 0.000192 0.000000 -0.000543 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606432253 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000148914 0.000344181 0.000770796 2 8 0.000127216 -0.000518581 -0.000778454 3 8 0.000390308 0.000518631 -0.000685543 4 1 -0.000368610 -0.000344231 0.000693200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778454 RMS 0.000520580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001538156 RMS 0.000632417 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 233 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.83201528D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042197 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82876 0.00003 0.00000 0.00006 0.00006 1.82882 R2 2.74904 -0.00007 0.00000 -0.00045 -0.00045 2.74859 R3 1.82876 0.00003 0.00000 0.00006 0.00006 1.82882 A1 1.74592 0.00012 0.00000 0.00064 0.00064 1.74655 A2 1.74592 0.00012 0.00000 0.00064 0.00064 1.74656 D1 -2.23402 0.00154 0.00000 0.00000 0.00000 -2.23402 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.000589 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-9.160076D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9677 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4547 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9677 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.0336 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 100.0337 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -128.0 -DE/DX = 0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00655047 RMS(Int)= 0.00003963 Iteration 2 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.349087 -0.300956 0.627056 2 8 0 0.327284 0.358006 0.415234 3 8 0 1.520921 -0.358006 0.837250 4 1 0 1.913851 0.300955 1.427126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967770 0.000000 3 O 1.882649 1.454490 0.000000 4 H 2.474530 1.882651 0.967769 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.5234424 26.5715838 25.2632006 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7446502395 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.42D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001820 -0.002402 -0.005144 Rot= 1.000000 0.000196 0.000000 -0.000555 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606458464 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000141543 0.000330161 0.000720297 2 8 0.000120572 -0.000501718 -0.000727681 3 8 0.000363497 0.000501713 -0.000641893 4 1 -0.000342526 -0.000330156 0.000649276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727681 RMS 0.000490527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001443303 RMS 0.000594093 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 234 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.86975878D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042881 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82882 0.00003 0.00000 0.00006 0.00006 1.82888 R2 2.74859 -0.00007 0.00000 -0.00045 -0.00045 2.74813 R3 1.82882 0.00003 0.00000 0.00006 0.00006 1.82888 A1 1.74655 0.00012 0.00000 0.00064 0.00064 1.74720 A2 1.74656 0.00012 0.00000 0.00065 0.00065 1.74720 D1 -2.21657 0.00144 0.00000 0.00000 0.00000 -2.21657 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000600 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-9.348794D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9678 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4545 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9678 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.0701 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 100.0703 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -127.0 -DE/DX = 0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00655288 RMS(Int)= 0.00003964 Iteration 2 RMS(Cart)= 0.00002913 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.348435 -0.299632 0.631206 2 8 0 0.327984 0.356764 0.411562 3 8 0 1.522684 -0.356763 0.833954 4 1 0 1.910735 0.299631 1.429944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967803 0.000000 3 O 1.882938 1.454250 0.000000 4 H 2.470010 1.882941 0.967802 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.5070475 26.5616646 25.2844935 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7478937567 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.43D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001812 -0.002452 -0.005120 Rot= 1.000000 0.000200 0.000000 -0.000566 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606482973 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000134359 0.000314106 0.000667134 2 8 0.000114283 -0.000482243 -0.000674185 3 8 0.000334705 0.000482204 -0.000596368 4 1 -0.000314628 -0.000314068 0.000603419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674185 RMS 0.000458610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001342804 RMS 0.000553540 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 235 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.90622421D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043557 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82888 0.00003 0.00000 0.00006 0.00006 1.82895 R2 2.74813 -0.00006 0.00000 -0.00045 -0.00045 2.74768 R3 1.82888 0.00003 0.00000 0.00006 0.00006 1.82895 A1 1.74720 0.00012 0.00000 0.00065 0.00065 1.74785 A2 1.74720 0.00012 0.00000 0.00065 0.00065 1.74785 D1 -2.19911 0.00134 0.00000 0.00000 -0.00000 -2.19911 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000612 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-9.531121D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9678 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4542 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9678 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.107 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 100.1072 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -126.0 -DE/DX = 0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00655518 RMS(Int)= 0.00003965 Iteration 2 RMS(Cart)= 0.00002905 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.347751 -0.298285 0.635349 2 8 0 0.328669 0.355497 0.407903 3 8 0 1.524451 -0.355497 0.830678 4 1 0 1.907600 0.298284 1.432736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967836 0.000000 3 O 1.883233 1.454010 0.000000 4 H 2.465427 1.883237 0.967836 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.4901698 26.5515087 25.3059757 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7511162421 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.43D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001803 -0.002502 -0.005096 Rot= 1.000000 0.000204 0.000000 -0.000578 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606505683 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000127473 0.000295989 0.000611332 2 8 0.000108435 -0.000460123 -0.000617971 3 8 0.000304048 0.000460071 -0.000548984 4 1 -0.000285010 -0.000295937 0.000555623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617971 RMS 0.000424849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001236691 RMS 0.000510796 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 236 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.94186422D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044234 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82895 0.00003 0.00000 0.00006 0.00006 1.82901 R2 2.74768 -0.00006 0.00000 -0.00045 -0.00045 2.74723 R3 1.82895 0.00003 0.00000 0.00007 0.00007 1.82901 A1 1.74785 0.00012 0.00000 0.00066 0.00066 1.74851 A2 1.74785 0.00012 0.00000 0.00066 0.00066 1.74851 D1 -2.18166 0.00124 0.00000 0.00000 0.00000 -2.18166 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000623 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-9.709321D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9678 -DE/DX = 0.0 ! ! R2 R(2,3) 1.454 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9678 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.1444 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 100.1447 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -125.0 -DE/DX = 0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00655736 RMS(Int)= 0.00003966 Iteration 2 RMS(Cart)= 0.00002896 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.347037 -0.296916 0.639484 2 8 0 0.329337 0.354207 0.404257 3 8 0 1.526223 -0.354206 0.827422 4 1 0 1.904446 0.296915 1.435503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967871 0.000000 3 O 1.883535 1.453772 0.000000 4 H 2.460784 1.883539 0.967871 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.4728342 26.5411127 25.3276349 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7543133524 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.44D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001795 -0.002553 -0.005072 Rot= 1.000000 0.000209 -0.000000 -0.000590 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606526496 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000120731 0.000275716 0.000553003 2 8 0.000102945 -0.000435239 -0.000559213 3 8 0.000271284 0.000435193 -0.000499898 4 1 -0.000253497 -0.000275669 0.000506109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559213 RMS 0.000389278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001125023 RMS 0.000465920 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 237 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.97623436D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044904 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82901 0.00003 0.00000 0.00007 0.00007 1.82908 R2 2.74723 -0.00006 0.00000 -0.00045 -0.00045 2.74678 R3 1.82901 0.00003 0.00000 0.00007 0.00007 1.82908 A1 1.74851 0.00012 0.00000 0.00067 0.00067 1.74918 A2 1.74851 0.00012 0.00000 0.00067 0.00067 1.74918 D1 -2.16421 0.00113 0.00000 0.00000 -0.00000 -2.16421 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-9.881172D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4538 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.1822 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 100.1825 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -124.0 -DE/DX = 0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00655941 RMS(Int)= 0.00003967 Iteration 2 RMS(Cart)= 0.00002888 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.346292 -0.295524 0.643611 2 8 0 0.329989 0.352892 0.400624 3 8 0 1.527999 -0.352891 0.824186 4 1 0 1.901273 0.295523 1.438245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967906 0.000000 3 O 1.883843 1.453534 0.000000 4 H 2.456080 1.883848 0.967906 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.4550171 26.5304749 25.3494597 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7574809182 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.45D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001786 -0.002604 -0.005047 Rot= 1.000000 0.000213 0.000000 -0.000602 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606545315 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000114404 0.000253298 0.000492154 2 8 0.000097988 -0.000407591 -0.000497842 3 8 0.000236767 0.000407571 -0.000449056 4 1 -0.000220351 -0.000253277 0.000454745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497842 RMS 0.000351943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001007847 RMS 0.000418987 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 238 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.00984080D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045578 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82908 0.00003 0.00000 0.00007 0.00007 1.82914 R2 2.74678 -0.00006 0.00000 -0.00045 -0.00045 2.74633 R3 1.82908 0.00003 0.00000 0.00007 0.00007 1.82915 A1 1.74918 0.00013 0.00000 0.00067 0.00067 1.74985 A2 1.74918 0.00013 0.00000 0.00067 0.00067 1.74986 D1 -2.14675 0.00101 0.00000 0.00000 0.00000 -2.14675 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.000645 0.001800 YES RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-1.004920D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4535 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.2204 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 100.2208 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -123.0 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656132 RMS(Int)= 0.00003968 Iteration 2 RMS(Cart)= 0.00002880 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.345518 -0.294109 0.647729 2 8 0 0.330625 0.351552 0.397005 3 8 0 1.529779 -0.351552 0.820972 4 1 0 1.898082 0.294109 1.440961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967941 0.000000 3 O 1.884158 1.453298 0.000000 4 H 2.451318 1.884162 0.967942 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.4367727 26.5195909 25.3714364 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7606141996 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.45D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001777 -0.002656 -0.005022 Rot= 1.000000 0.000217 -0.000000 -0.000613 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606562045 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000108259 0.000228627 0.000428926 2 8 0.000093448 -0.000377051 -0.000434089 3 8 0.000200134 0.000377068 -0.000396670 4 1 -0.000185323 -0.000228644 0.000401833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434089 RMS 0.000312913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000885240 RMS 0.000370117 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 239 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.04222422D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046244 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82914 0.00003 0.00000 0.00007 0.00007 1.82921 R2 2.74633 -0.00006 0.00000 -0.00044 -0.00044 2.74589 R3 1.82915 0.00003 0.00000 0.00007 0.00007 1.82921 A1 1.74985 0.00013 0.00000 0.00068 0.00068 1.75053 A2 1.74986 0.00013 0.00000 0.00068 0.00068 1.75054 D1 -2.12930 0.00089 0.00000 0.00000 -0.00000 -2.12930 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-1.021112D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4533 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.2591 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 100.2594 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -122.0 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656309 RMS(Int)= 0.00003970 Iteration 2 RMS(Cart)= 0.00002872 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.344714 -0.292673 0.651837 2 8 0 0.331244 0.350189 0.393399 3 8 0 1.531564 -0.350188 0.817778 4 1 0 1.894875 0.292672 1.443652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967978 0.000000 3 O 1.884479 1.453063 0.000000 4 H 2.446499 1.884484 0.967978 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.4180811 26.5084594 25.3935539 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7637092787 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.46D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001768 -0.002707 -0.004996 Rot= 1.000000 0.000221 -0.000000 -0.000625 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606576592 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000102596 0.000201726 0.000363339 2 8 0.000089518 -0.000343629 -0.000367878 3 8 0.000161781 0.000343693 -0.000342687 4 1 -0.000148702 -0.000201790 0.000347225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367878 RMS 0.000272304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000757268 RMS 0.000319491 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 240 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.07400269D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046916 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82921 0.00003 0.00000 0.00007 0.00007 1.82928 R2 2.74589 -0.00006 0.00000 -0.00044 -0.00044 2.74545 R3 1.82921 0.00003 0.00000 0.00007 0.00007 1.82928 A1 1.75053 0.00013 0.00000 0.00069 0.00069 1.75122 A2 1.75054 0.00013 0.00000 0.00069 0.00069 1.75122 D1 -2.11185 0.00076 0.00000 0.00000 0.00000 -2.11185 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.000668 0.001800 YES RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-1.037001D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4531 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.2981 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 100.2984 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -121.0 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656470 RMS(Int)= 0.00003971 Iteration 2 RMS(Cart)= 0.00002864 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.343881 -0.291214 0.655936 2 8 0 0.331847 0.348801 0.389808 3 8 0 1.533353 -0.348800 0.814606 4 1 0 1.891651 0.291213 1.446317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968014 0.000000 3 O 1.884808 1.452830 0.000000 4 H 2.441624 1.884811 0.968015 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.3990031 26.4970766 25.4157982 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7667615681 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.46D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001759 -0.002760 -0.004970 Rot= 1.000000 0.000225 -0.000000 -0.000637 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606588862 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000097184 0.000172507 0.000295533 2 8 0.000086060 -0.000307215 -0.000299446 3 8 0.000121385 0.000307328 -0.000287303 4 1 -0.000110261 -0.000172620 0.000291216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307328 RMS 0.000230306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624021 RMS 0.000267429 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 241 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.10475035D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047584 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82928 0.00004 0.00000 0.00007 0.00007 1.82935 R2 2.74545 -0.00005 0.00000 -0.00044 -0.00044 2.74502 R3 1.82928 0.00004 0.00000 0.00007 0.00007 1.82935 A1 1.75122 0.00013 0.00000 0.00069 0.00069 1.75191 A2 1.75122 0.00013 0.00000 0.00069 0.00069 1.75192 D1 -2.09440 0.00062 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.000680 0.001800 YES RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-1.052375D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4528 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.3375 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 100.3378 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -120.0 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656615 RMS(Int)= 0.00003972 Iteration 2 RMS(Cart)= 0.00002857 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.343021 -0.289733 0.660025 2 8 0 0.332433 0.347388 0.386231 3 8 0 1.535145 -0.347387 0.811455 4 1 0 1.888411 0.289732 1.448956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968052 0.000000 3 O 1.885143 1.452599 0.000000 4 H 2.436694 1.885146 0.968052 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.3795405 26.4854404 25.4381573 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7697669254 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.46D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001750 -0.002812 -0.004944 Rot= 1.000000 0.000230 -0.000000 -0.000649 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606598763 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000092286 0.000140974 0.000225562 2 8 0.000083275 -0.000267804 -0.000228753 3 8 0.000079254 0.000267964 -0.000230526 4 1 -0.000070243 -0.000141133 0.000233717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267964 RMS 0.000187295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485586 RMS 0.000214563 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 242 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.13507972D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048259 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82935 0.00004 0.00000 0.00007 0.00007 1.82942 R2 2.74502 -0.00005 0.00000 -0.00043 -0.00043 2.74458 R3 1.82935 0.00004 0.00000 0.00007 0.00007 1.82943 A1 1.75191 0.00013 0.00000 0.00070 0.00070 1.75262 A2 1.75192 0.00013 0.00000 0.00070 0.00070 1.75262 D1 -2.07694 0.00049 0.00000 0.00000 -0.00000 -2.07694 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-1.067540D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9681 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4526 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9681 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.3773 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 100.3776 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -119.0 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656744 RMS(Int)= 0.00003973 Iteration 2 RMS(Cart)= 0.00002849 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.342132 -0.288230 0.664103 2 8 0 0.333002 0.345950 0.382668 3 8 0 1.536942 -0.345950 0.808326 4 1 0 1.885156 0.288229 1.451569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968089 0.000000 3 O 1.885485 1.452371 0.000000 4 H 2.431712 1.885487 0.968090 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.3597444 26.4735482 25.4606182 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7727212390 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.47D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001741 -0.002864 -0.004917 Rot= 1.000000 0.000234 -0.000000 -0.000662 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606606208 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000087762 0.000107080 0.000153550 2 8 0.000081057 -0.000225319 -0.000155993 3 8 0.000035239 0.000225517 -0.000172494 4 1 -0.000028533 -0.000107278 0.000174937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225517 RMS 0.000144106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342070 RMS 0.000162358 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 243 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.16463090D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048935 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82942 0.00004 0.00000 0.00007 0.00007 1.82950 R2 2.74458 -0.00005 0.00000 -0.00043 -0.00043 2.74416 R3 1.82943 0.00004 0.00000 0.00007 0.00007 1.82950 A1 1.75262 0.00013 0.00000 0.00071 0.00071 1.75332 A2 1.75262 0.00013 0.00000 0.00071 0.00071 1.75333 D1 -2.05949 0.00034 0.00000 0.00000 0.00000 -2.05949 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.000704 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-1.082315D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9681 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4524 -DE/DX = -0.0001 ! ! R3 R(3,4) 0.9681 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.4175 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 100.4177 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -118.0 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656855 RMS(Int)= 0.00003974 Iteration 2 RMS(Cart)= 0.00002842 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.341217 -0.286705 0.668170 2 8 0 0.333555 0.344488 0.379121 3 8 0 1.538743 -0.344488 0.805219 4 1 0 1.881888 0.286705 1.454157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968128 0.000000 3 O 1.885834 1.452146 0.000000 4 H 2.426678 1.885836 0.968128 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.3396400 26.4613972 25.4831674 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7756199976 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.47D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001731 -0.002917 -0.004889 Rot= 1.000000 0.000238 -0.000000 -0.000674 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606611106 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000083706 0.000070809 0.000079589 2 8 0.000079491 -0.000179743 -0.000081219 3 8 -0.000010557 0.000179967 -0.000113289 4 1 0.000014773 -0.000071033 0.000114919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179967 RMS 0.000103030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193582 RMS 0.000115000 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 244 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.19389261D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049617 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82950 0.00004 0.00000 0.00007 0.00007 1.82957 R2 2.74416 -0.00005 0.00000 -0.00042 -0.00042 2.74374 R3 1.82950 0.00004 0.00000 0.00007 0.00007 1.82957 A1 1.75332 0.00014 0.00000 0.00071 0.00071 1.75404 A2 1.75333 0.00014 0.00000 0.00071 0.00071 1.75404 D1 -2.04204 0.00019 0.00000 0.00000 -0.00000 -2.04204 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.000716 0.001800 YES RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-1.096946D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9681 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4521 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9681 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.458 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 100.4581 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -117.0 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656947 RMS(Int)= 0.00003976 Iteration 2 RMS(Cart)= 0.00002834 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.340275 -0.285158 0.672225 2 8 0 0.334090 0.343001 0.375588 3 8 0 1.540547 -0.343001 0.802135 4 1 0 1.878606 0.285158 1.456718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968166 0.000000 3 O 1.886190 1.451923 0.000000 4 H 2.421594 1.886191 0.968167 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.3192741 26.4489856 25.5057924 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7784593515 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.48D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001721 -0.002971 -0.004862 Rot= 1.000000 0.000243 -0.000000 -0.000686 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606613374 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000080217 0.000032125 0.000003799 2 8 0.000078671 -0.000131009 -0.000004525 3 8 -0.000058035 0.000131241 -0.000053013 4 1 0.000059580 -0.000032358 0.000053739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131241 RMS 0.000071730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137866 RMS 0.000085857 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 245 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.22251683D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050301 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82957 0.00004 0.00000 0.00007 0.00007 1.82964 R2 2.74374 -0.00005 0.00000 -0.00041 -0.00041 2.74332 R3 1.82957 0.00004 0.00000 0.00007 0.00007 1.82964 A1 1.75404 0.00014 0.00000 0.00072 0.00072 1.75476 A2 1.75404 0.00014 0.00000 0.00072 0.00072 1.75476 D1 -2.02458 0.00004 0.00000 0.00000 0.00000 -2.02458 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.000728 0.001800 YES RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-1.111258D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9682 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4519 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9682 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.4989 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 100.499 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -116.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00657021 RMS(Int)= 0.00003977 Iteration 2 RMS(Cart)= 0.00002827 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.339307 -0.283589 0.676268 2 8 0 0.334609 0.341489 0.372071 3 8 0 1.542355 -0.341490 0.799073 4 1 0 1.875311 0.283590 1.459254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968205 0.000000 3 O 1.886554 1.451703 0.000000 4 H 2.416462 1.886553 0.968206 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.2986679 26.4363111 25.5284798 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7812349476 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.48D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001712 -0.003024 -0.004834 Rot= 1.000000 0.000247 -0.000000 -0.000699 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606612927 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000077107 -0.000008959 -0.000073719 2 8 0.000078412 -0.000079125 0.000073909 3 8 -0.000107292 0.000079349 0.000008234 4 1 0.000105987 0.000008735 -0.000008425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107292 RMS 0.000069874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139483 RMS 0.000097665 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 246 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.25094739D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050993 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82964 0.00004 0.00000 0.00007 0.00007 1.82972 R2 2.74332 -0.00004 0.00000 -0.00041 -0.00041 2.74291 R3 1.82964 0.00004 0.00000 0.00007 0.00007 1.82972 A1 1.75476 0.00014 0.00000 0.00073 0.00073 1.75548 A2 1.75476 0.00014 0.00000 0.00073 0.00073 1.75548 D1 -2.00713 -0.00012 0.00000 0.00000 -0.00000 -2.00713 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-1.125474D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9682 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4517 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9682 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.5402 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 100.5402 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -115.0 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00657075 RMS(Int)= 0.00003978 Iteration 2 RMS(Cart)= 0.00002821 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.338313 -0.281999 0.680299 2 8 0 0.335110 0.339952 0.368569 3 8 0 1.544166 -0.339953 0.796035 4 1 0 1.872005 0.281999 1.461764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968245 0.000000 3 O 1.886924 1.451487 0.000000 4 H 2.411284 1.886923 0.968245 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.2778866 26.4233711 25.5512157 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7839425852 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.48D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001702 -0.003078 -0.004806 Rot= 1.000000 0.000251 -0.000000 -0.000711 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606609684 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000074693 -0.000052500 -0.000152828 2 8 0.000079032 -0.000024016 0.000154077 3 8 -0.000158068 0.000024202 0.000070331 4 1 0.000153729 0.000052314 -0.000071580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158068 RMS 0.000101762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280439 RMS 0.000143032 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 247 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.27873286D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051685 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82972 0.00004 0.00000 0.00008 0.00008 1.82979 R2 2.74291 -0.00004 0.00000 -0.00040 -0.00040 2.74251 R3 1.82972 0.00004 0.00000 0.00007 0.00007 1.82979 A1 1.75548 0.00014 0.00000 0.00073 0.00073 1.75621 A2 1.75548 0.00014 0.00000 0.00073 0.00073 1.75621 D1 -1.98968 -0.00028 0.00000 0.00000 -0.00000 -1.98968 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.000753 0.001800 YES RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-1.139366D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9682 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4515 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9682 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.5818 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 100.5817 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -114.0 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00657108 RMS(Int)= 0.00003980 Iteration 2 RMS(Cart)= 0.00002814 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.337295 -0.280388 0.684316 2 8 0 0.335594 0.338390 0.365083 3 8 0 1.545981 -0.338391 0.793019 4 1 0 1.868688 0.280388 1.464248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968284 0.000000 3 O 1.887302 1.451275 0.000000 4 H 2.406060 1.887301 0.968284 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.2569368 26.4101644 25.5739874 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7865782583 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.49D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001692 -0.003132 -0.004777 Rot= 1.000000 0.000256 -0.000000 -0.000723 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606603567 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000072654 -0.000098457 -0.000233430 2 8 0.000080193 0.000034281 0.000235734 3 8 -0.000210518 -0.000034149 0.000133196 4 1 0.000202979 0.000098326 -0.000135500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235734 RMS 0.000148631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447498 RMS 0.000202123 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 248 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.30640422D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052387 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82979 0.00004 0.00000 0.00008 0.00008 1.82987 R2 2.74251 -0.00004 0.00000 -0.00039 -0.00039 2.74212 R3 1.82979 0.00004 0.00000 0.00008 0.00008 1.82987 A1 1.75621 0.00014 0.00000 0.00074 0.00074 1.75695 A2 1.75621 0.00014 0.00000 0.00074 0.00074 1.75695 D1 -1.97222 -0.00045 0.00000 0.00000 -0.00000 -1.97222 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.000766 0.001800 YES RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-1.153202D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9683 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4513 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9683 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.6237 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 100.6236 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -113.0 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00657119 RMS(Int)= 0.00003981 Iteration 2 RMS(Cart)= 0.00002808 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.336252 -0.278755 0.688319 2 8 0 0.336061 0.336803 0.361614 3 8 0 1.547799 -0.336803 0.790028 4 1 0 1.865361 0.278755 1.466707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968324 0.000000 3 O 1.887687 1.451066 0.000000 4 H 2.400792 1.887686 0.968324 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.2358965 26.3966876 25.5967802 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7891375117 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.49D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001681 -0.003187 -0.004748 Rot= 1.000000 0.000260 0.000000 -0.000736 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606594499 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000071364 -0.000146891 -0.000315375 2 8 0.000082279 0.000095838 0.000318892 3 8 -0.000264335 -0.000095790 0.000196681 4 1 0.000253420 0.000146844 -0.000200198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318892 RMS 0.000201531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618815 RMS 0.000267262 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 249 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.33344313D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053087 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82987 0.00004 0.00000 0.00008 0.00008 1.82994 R2 2.74212 -0.00003 0.00000 -0.00039 -0.00039 2.74173 R3 1.82987 0.00004 0.00000 0.00008 0.00008 1.82994 A1 1.75695 0.00014 0.00000 0.00074 0.00074 1.75769 A2 1.75695 0.00014 0.00000 0.00074 0.00074 1.75769 D1 -1.95477 -0.00062 0.00000 0.00000 0.00000 -1.95477 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.000778 0.001800 YES RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-1.166722D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9683 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4511 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9683 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.6659 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 100.6658 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -112.0 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00657109 RMS(Int)= 0.00003982 Iteration 2 RMS(Cart)= 0.00002802 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.335186 -0.277100 0.692308 2 8 0 0.336510 0.335190 0.358160 3 8 0 1.549620 -0.335190 0.787059 4 1 0 1.862024 0.277101 1.469139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968364 0.000000 3 O 1.888080 1.450862 0.000000 4 H 2.395483 1.888079 0.968364 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.2147699 26.3829401 25.6195813 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7916164118 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.49D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001671 -0.003242 -0.004718 Rot= 1.000000 0.000265 -0.000000 -0.000749 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606582407 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000070487 -0.000197757 -0.000398556 2 8 0.000084947 0.000160609 0.000403285 3 8 -0.000319678 -0.000160651 0.000260698 4 1 0.000305218 0.000197799 -0.000265427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403285 RMS 0.000257759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794218 RMS 0.000335961 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 250 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.36043244D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053796 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82994 0.00004 0.00000 0.00008 0.00008 1.83002 R2 2.74173 -0.00003 0.00000 -0.00038 -0.00038 2.74135 R3 1.82994 0.00004 0.00000 0.00008 0.00008 1.83002 A1 1.75769 0.00015 0.00000 0.00075 0.00075 1.75844 A2 1.75769 0.00015 0.00000 0.00075 0.00075 1.75844 D1 -1.93732 -0.00079 0.00000 0.00000 0.00000 -1.93732 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-1.180216D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9684 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4509 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9684 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.7084 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 100.7083 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -111.0 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00657076 RMS(Int)= 0.00003984 Iteration 2 RMS(Cart)= 0.00002796 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.334097 -0.275425 0.696282 2 8 0 0.336942 0.333552 0.354724 3 8 0 1.551444 -0.333552 0.784115 4 1 0 1.858679 0.275425 1.471545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968405 0.000000 3 O 1.888481 1.450663 0.000000 4 H 2.390133 1.888480 0.968404 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.1936295 26.3689190 25.6423758 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7940106624 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.50D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001660 -0.003297 -0.004688 Rot= 1.000000 0.000269 0.000000 -0.000761 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606567223 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000070361 -0.000251088 -0.000482820 2 8 0.000088522 0.000228636 0.000488905 3 8 -0.000376220 -0.000228781 0.000325108 4 1 0.000358060 0.000251234 -0.000331193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488905 RMS 0.000316339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000973508 RMS 0.000407218 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 251 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.38691979D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054506 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83002 0.00004 0.00000 0.00008 0.00008 1.83010 R2 2.74135 -0.00003 0.00000 -0.00037 -0.00037 2.74099 R3 1.83002 0.00004 0.00000 0.00008 0.00008 1.83009 A1 1.75844 0.00015 0.00000 0.00075 0.00075 1.75919 A2 1.75844 0.00015 0.00000 0.00075 0.00075 1.75919 D1 -1.91986 -0.00097 0.00000 0.00000 0.00000 -1.91986 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.000804 0.001800 YES RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-1.193460D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9684 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4507 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9684 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.7513 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 100.7512 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -110.0 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00657019 RMS(Int)= 0.00003985 Iteration 2 RMS(Cart)= 0.00002790 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.332985 -0.273729 0.700241 2 8 0 0.337356 0.331888 0.351304 3 8 0 1.553272 -0.331888 0.781195 4 1 0 1.855327 0.273729 1.473926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968445 0.000000 3 O 1.888889 1.450468 0.000000 4 H 2.384745 1.888888 0.968445 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.1724920 26.3546231 25.6651501 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7963161395 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.50D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001650 -0.003352 -0.004658 Rot= 1.000000 0.000274 0.000000 -0.000774 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606548880 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000070728 -0.000306855 -0.000568038 2 8 0.000092764 0.000299878 0.000575493 3 8 -0.000434087 -0.000300110 0.000389795 4 1 0.000412051 0.000307086 -0.000397251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575493 RMS 0.000376817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001156481 RMS 0.000480541 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 252 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.41340580D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055222 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83010 0.00004 0.00000 0.00008 0.00008 1.83017 R2 2.74099 -0.00002 0.00000 -0.00036 -0.00036 2.74063 R3 1.83009 0.00004 0.00000 0.00008 0.00008 1.83017 A1 1.75919 0.00015 0.00000 0.00076 0.00076 1.75995 A2 1.75919 0.00015 0.00000 0.00076 0.00076 1.75995 D1 -1.90241 -0.00116 0.00000 0.00000 -0.00000 -1.90241 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.000817 0.001800 YES RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-1.206703D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9684 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4505 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9684 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.7944 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 100.7944 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -109.0 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656938 RMS(Int)= 0.00003986 Iteration 2 RMS(Cart)= 0.00002785 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.331852 -0.272011 0.704184 2 8 0 0.337752 0.330198 0.347902 3 8 0 1.555101 -0.330198 0.778300 4 1 0 1.851968 0.272011 1.476281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968485 0.000000 3 O 1.889305 1.450278 0.000000 4 H 2.379320 1.889305 0.968485 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.1514147 26.3400511 25.6878905 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7985290241 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.50D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001639 -0.003408 -0.004627 Rot= 1.000000 0.000278 0.000000 -0.000787 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606527316 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000071775 -0.000365044 -0.000654056 2 8 0.000097828 0.000374335 0.000662977 3 8 -0.000493012 -0.000374638 0.000454636 4 1 0.000466959 0.000365348 -0.000463557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662977 RMS 0.000438934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001342910 RMS 0.000555627 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 253 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.43957710D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055940 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83017 0.00004 0.00000 0.00008 0.00008 1.83025 R2 2.74063 -0.00002 0.00000 -0.00035 -0.00035 2.74028 R3 1.83017 0.00004 0.00000 0.00008 0.00008 1.83025 A1 1.75995 0.00015 0.00000 0.00076 0.00076 1.76072 A2 1.75995 0.00015 0.00000 0.00076 0.00076 1.76072 D1 -1.88496 -0.00134 0.00000 0.00000 0.00000 -1.88496 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.000830 0.001800 YES RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-1.219789D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9685 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4503 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9685 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.8378 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 100.8379 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -108.0 -DE/DX = -0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656832 RMS(Int)= 0.00003988 Iteration 2 RMS(Cart)= 0.00002780 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.330698 -0.270273 0.708111 2 8 0 0.338131 0.328483 0.344517 3 8 0 1.556934 -0.328482 0.775429 4 1 0 1.848602 0.270273 1.478610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968526 0.000000 3 O 1.889729 1.450093 0.000000 4 H 2.373860 1.889730 0.968525 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.1304321 26.3252012 25.7105825 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8006450656 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.50D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001628 -0.003464 -0.004596 Rot= 1.000000 0.000283 0.000000 -0.000800 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606502472 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000073442 -0.000425626 -0.000740722 2 8 0.000103672 0.000451957 0.000751162 3 8 -0.000552962 -0.000452297 0.000519519 4 1 0.000522732 0.000425967 -0.000529959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751162 RMS 0.000502516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001532559 RMS 0.000632262 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 254 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.46578867D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056663 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83025 0.00004 0.00000 0.00008 0.00008 1.83032 R2 2.74028 -0.00002 0.00000 -0.00034 -0.00034 2.73994 R3 1.83025 0.00004 0.00000 0.00008 0.00008 1.83032 A1 1.76072 0.00015 0.00000 0.00077 0.00077 1.76148 A2 1.76072 0.00015 0.00000 0.00077 0.00077 1.76149 D1 -1.86750 -0.00153 0.00000 0.00000 0.00000 -1.86750 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.000842 0.001800 YES RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-1.232894D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9685 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4501 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9685 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.8816 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 100.8817 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -107.0 -DE/DX = -0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656700 RMS(Int)= 0.00003989 Iteration 2 RMS(Cart)= 0.00002776 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.329524 -0.268514 0.712020 2 8 0 0.338492 0.326741 0.341150 3 8 0 1.558769 -0.326741 0.772584 4 1 0 1.845232 0.268514 1.480913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968566 0.000000 3 O 1.890161 1.449913 0.000000 4 H 2.368366 1.890163 0.968566 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.1095964 26.3100729 25.7332128 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8026608463 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.51D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001617 -0.003521 -0.004565 Rot= 1.000000 0.000288 0.000000 -0.000813 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606474294 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000075673 -0.000488576 -0.000827859 2 8 0.000110242 0.000532727 0.000839841 3 8 -0.000613889 -0.000533064 0.000584280 4 1 0.000579320 0.000488913 -0.000596262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839841 RMS 0.000567424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001725170 RMS 0.000710270 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 255 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.49177145D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057386 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83032 0.00004 0.00000 0.00008 0.00008 1.83040 R2 2.73994 -0.00001 0.00000 -0.00033 -0.00033 2.73961 R3 1.83032 0.00004 0.00000 0.00008 0.00008 1.83040 A1 1.76148 0.00015 0.00000 0.00077 0.00077 1.76226 A2 1.76149 0.00016 0.00000 0.00077 0.00077 1.76226 D1 -1.85005 -0.00173 0.00000 0.00000 0.00000 -1.85005 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.000856 0.001800 YES RMS Displacement 0.000574 0.001200 YES Predicted change in Energy=-1.245886D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9686 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4499 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9686 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.9256 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 100.9257 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -106.0 -DE/DX = -0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656542 RMS(Int)= 0.00003990 Iteration 2 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.328330 -0.266735 0.715913 2 8 0 0.338836 0.324974 0.337801 3 8 0 1.560606 -0.324973 0.769763 4 1 0 1.841857 0.266735 1.483190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968606 0.000000 3 O 1.890601 1.449740 0.000000 4 H 2.362841 1.890604 0.968606 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0889371 26.2946656 25.7557673 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8045724821 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.51D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001606 -0.003577 -0.004533 Rot= 1.000000 0.000292 0.000000 -0.000826 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606442733 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000078633 -0.000553808 -0.000915321 2 8 0.000117654 0.000616544 0.000928939 3 8 -0.000675486 -0.000616849 0.000648872 4 1 0.000636465 0.000554113 -0.000662490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928939 RMS 0.000633538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001920486 RMS 0.000789502 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 256 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.51792553D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058115 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83040 0.00004 0.00000 0.00008 0.00008 1.83048 R2 2.73961 -0.00001 0.00000 -0.00032 -0.00032 2.73929 R3 1.83040 0.00004 0.00000 0.00008 0.00008 1.83048 A1 1.76226 0.00016 0.00000 0.00078 0.00078 1.76303 A2 1.76226 0.00016 0.00000 0.00078 0.00078 1.76304 D1 -1.83260 -0.00192 0.00000 0.00000 0.00000 -1.83260 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.000868 0.001800 YES RMS Displacement 0.000581 0.001200 YES Predicted change in Energy=-1.258963D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9686 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4497 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9686 -DE/DX = 0.0 ! ! A1 A(1,2,3) 100.9699 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 100.9701 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -105.0 -DE/DX = -0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656357 RMS(Int)= 0.00003992 Iteration 2 RMS(Cart)= 0.00002768 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.327117 -0.264935 0.719787 2 8 0 0.339161 0.323180 0.334470 3 8 0 1.562446 -0.323179 0.766968 4 1 0 1.838479 0.264935 1.485441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968646 0.000000 3 O 1.891049 1.449572 0.000000 4 H 2.357285 1.891052 0.968646 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0685233 26.2789786 25.7782325 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8063766239 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.51D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001595 -0.003634 -0.004501 Rot= 1.000000 0.000297 -0.000000 -0.000839 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606407745 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000082089 -0.000621309 -0.001002904 2 8 0.000125735 0.000703393 0.001018132 3 8 -0.000737916 -0.000703629 0.000713085 4 1 0.000694270 0.000621545 -0.000728313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018132 RMS 0.000700750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002118233 RMS 0.000869815 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 257 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.54388222D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058842 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83048 0.00003 0.00000 0.00008 0.00008 1.83055 R2 2.73929 -0.00000 0.00000 -0.00031 -0.00031 2.73899 R3 1.83048 0.00003 0.00000 0.00008 0.00008 1.83055 A1 1.76303 0.00016 0.00000 0.00078 0.00078 1.76382 A2 1.76304 0.00016 0.00000 0.00078 0.00078 1.76382 D1 -1.81514 -0.00212 0.00000 0.00000 0.00000 -1.81514 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.000882 0.001800 YES RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-1.271941D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9686 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4496 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9686 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.0144 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.0147 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -104.0 -DE/DX = -0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656145 RMS(Int)= 0.00003993 Iteration 2 RMS(Cart)= 0.00002765 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.325886 -0.263115 0.723643 2 8 0 0.339469 0.321360 0.331158 3 8 0 1.564288 -0.321359 0.764199 4 1 0 1.835098 0.263114 1.487667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968686 0.000000 3 O 1.891506 1.449411 0.000000 4 H 2.351702 1.891510 0.968686 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0483770 26.2630124 25.8005950 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8080698954 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.51D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001583 -0.003691 -0.004468 Rot= 1.000000 0.000302 0.000000 -0.000853 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606369288 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000086285 -0.000690951 -0.001090472 2 8 0.000134642 0.000793130 0.001107409 3 8 -0.000800751 -0.000793298 0.000776896 4 1 0.000752393 0.000691119 -0.000793834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107409 RMS 0.000768957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002318144 RMS 0.000951081 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 258 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.57015851D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059573 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83055 0.00003 0.00000 0.00008 0.00008 1.83063 R2 2.73899 -0.00000 0.00000 -0.00029 -0.00029 2.73870 R3 1.83055 0.00003 0.00000 0.00008 0.00008 1.83063 A1 1.76382 0.00016 0.00000 0.00079 0.00079 1.76460 A2 1.76382 0.00016 0.00000 0.00079 0.00079 1.76461 D1 -1.79769 -0.00232 0.00000 0.00000 -0.00000 -1.79769 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.000895 0.001800 YES RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-1.285079D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9687 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4494 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9687 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.0592 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.0595 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -103.0 -DE/DX = -0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00655904 RMS(Int)= 0.00003995 Iteration 2 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.324638 -0.261274 0.727480 2 8 0 0.339760 0.319513 0.327866 3 8 0 1.566132 -0.319513 0.761455 4 1 0 1.831715 0.261274 1.489866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968726 0.000000 3 O 1.891971 1.449256 0.000000 4 H 2.346092 1.891975 0.968726 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0285781 26.2467668 25.8228413 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8096492550 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001572 -0.003749 -0.004435 Rot= 1.000000 0.000306 -0.000000 -0.000866 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606327328 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000090951 -0.000762712 -0.001177817 2 8 0.000144174 0.000885732 0.001196424 3 8 -0.000864184 -0.000885819 0.000840103 4 1 0.000810961 0.000762799 -0.000858710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196424 RMS 0.000838061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002519939 RMS 0.001033170 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 259 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.59638507D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060304 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83063 0.00003 0.00000 0.00007 0.00007 1.83070 R2 2.73870 0.00000 0.00000 -0.00028 -0.00028 2.73842 R3 1.83063 0.00003 0.00000 0.00007 0.00007 1.83070 A1 1.76460 0.00016 0.00000 0.00079 0.00079 1.76539 A2 1.76461 0.00016 0.00000 0.00079 0.00079 1.76540 D1 -1.78024 -0.00252 0.00000 0.00000 0.00000 -1.78024 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.000908 0.001800 YES RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-1.298193D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9687 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4493 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9687 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.1043 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.1046 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -102.0 -DE/DX = -0.0025 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00655634 RMS(Int)= 0.00003996 Iteration 2 RMS(Cart)= 0.00002760 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.323372 -0.259414 0.731297 2 8 0 0.340032 0.317640 0.324592 3 8 0 1.567977 -0.317640 0.758738 4 1 0 1.828332 0.259413 1.492040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968765 0.000000 3 O 1.892444 1.449107 0.000000 4 H 2.340457 1.892448 0.968766 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0091581 26.2302427 25.8449585 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8111116654 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001560 -0.003806 -0.004402 Rot= 1.000000 0.000311 0.000000 -0.000879 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606281834 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000096313 -0.000836465 -0.001264800 2 8 0.000154483 0.000981050 0.001285162 3 8 -0.000927825 -0.000981089 0.000902657 4 1 0.000869655 0.000836504 -0.000923019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285162 RMS 0.000907966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002723351 RMS 0.001115962 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 260 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.62301102D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061037 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83070 0.00003 0.00000 0.00007 0.00007 1.83077 R2 2.73842 0.00001 0.00000 -0.00027 -0.00027 2.73815 R3 1.83070 0.00003 0.00000 0.00007 0.00007 1.83078 A1 1.76539 0.00016 0.00000 0.00080 0.00080 1.76619 A2 1.76540 0.00016 0.00000 0.00079 0.00079 1.76619 D1 -1.76278 -0.00272 0.00000 0.00000 0.00000 -1.76278 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.000921 0.001800 YES RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-1.311506D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9688 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4491 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9688 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.1496 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.1499 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -101.0 -DE/DX = -0.0027 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00655335 RMS(Int)= 0.00003998 Iteration 2 RMS(Cart)= 0.00002759 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.322091 -0.257533 0.735095 2 8 0 0.340287 0.315741 0.321338 3 8 0 1.569824 -0.315740 0.756046 4 1 0 1.824948 0.257533 1.494188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968804 0.000000 3 O 1.892926 1.448966 0.000000 4 H 2.334800 1.892929 0.968805 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.9901908 26.2134414 25.8669337 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8124546712 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001548 -0.003864 -0.004368 Rot= 1.000000 0.000316 -0.000000 -0.000893 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606232781 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000102169 -0.000912157 -0.001351233 2 8 0.000165396 0.001079033 0.001373327 3 8 -0.000991756 -0.001079041 0.000964410 4 1 0.000928529 0.000912165 -0.000986504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373327 RMS 0.000978578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002928102 RMS 0.001199337 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 261 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.64980095D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061769 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83077 0.00003 0.00000 0.00007 0.00007 1.83085 R2 2.73815 0.00001 0.00000 -0.00025 -0.00025 2.73789 R3 1.83078 0.00003 0.00000 0.00007 0.00007 1.83085 A1 1.76619 0.00016 0.00000 0.00080 0.00080 1.76699 A2 1.76619 0.00016 0.00000 0.00080 0.00080 1.76699 D1 -1.74533 -0.00293 0.00000 0.00000 -0.00000 -1.74533 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.000934 0.001800 YES RMS Displacement 0.000618 0.001200 YES Predicted change in Energy=-1.324900D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9688 -DE/DX = 0.0 ! ! R2 R(2,3) 1.449 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9688 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.1952 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.1954 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -100.0 -DE/DX = -0.0029 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00655006 RMS(Int)= 0.00003999 Iteration 2 RMS(Cart)= 0.00002757 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.320794 -0.255633 0.738871 2 8 0 0.340524 0.313814 0.318104 3 8 0 1.571673 -0.313814 0.753382 4 1 0 1.821565 0.255632 1.496310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968843 0.000000 3 O 1.893416 1.448831 0.000000 4 H 2.329121 1.893419 0.968843 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.9717253 26.1963639 25.8887539 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8136754512 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001536 -0.003923 -0.004334 Rot= 1.000000 0.000320 -0.000000 -0.000906 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606180146 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000108608 -0.000989688 -0.001436968 2 8 0.000176979 0.001179557 0.001460840 3 8 -0.001055750 -0.001179575 0.001025256 4 1 0.000987380 0.000989707 -0.001049128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460840 RMS 0.001049808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003133927 RMS 0.001283178 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 262 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.67699079D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062502 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83085 0.00003 0.00000 0.00007 0.00007 1.83092 R2 2.73789 0.00002 0.00000 -0.00024 -0.00024 2.73765 R3 1.83085 0.00003 0.00000 0.00007 0.00007 1.83092 A1 1.76699 0.00017 0.00000 0.00080 0.00080 1.76779 A2 1.76699 0.00017 0.00000 0.00080 0.00080 1.76779 D1 -1.72788 -0.00313 0.00000 0.00000 -0.00000 -1.72788 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.000947 0.001800 YES RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-1.338495D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9688 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4488 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9688 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.241 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.2412 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -99.0 -DE/DX = -0.0031 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00654646 RMS(Int)= 0.00004001 Iteration 2 RMS(Cart)= 0.00002757 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.319482 -0.253712 0.742627 2 8 0 0.340744 0.311861 0.314890 3 8 0 1.573523 -0.311861 0.750744 4 1 0 1.818184 0.253712 1.498406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968881 0.000000 3 O 1.893915 1.448703 0.000000 4 H 2.323424 1.893917 0.968881 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.9538242 26.1790125 25.9104073 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8147720517 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001524 -0.003981 -0.004299 Rot= 1.000000 0.000325 -0.000000 -0.000920 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606123915 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000115623 -0.001068987 -0.001521834 2 8 0.000189204 0.001282547 0.001547513 3 8 -0.001119682 -0.001282613 0.001085098 4 1 0.001046102 0.001069052 -0.001110777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547513 RMS 0.001121563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003340555 RMS 0.001367372 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 263 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.70440316D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063233 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83092 0.00003 0.00000 0.00007 0.00007 1.83099 R2 2.73765 0.00002 0.00000 -0.00023 -0.00023 2.73743 R3 1.83092 0.00003 0.00000 0.00007 0.00007 1.83099 A1 1.76779 0.00017 0.00000 0.00081 0.00081 1.76860 A2 1.76779 0.00017 0.00000 0.00081 0.00081 1.76860 D1 -1.71042 -0.00334 0.00000 0.00000 -0.00000 -1.71042 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.000960 0.001800 YES RMS Displacement 0.000632 0.001200 YES Predicted change in Energy=-1.352202D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4487 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9689 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.287 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.2871 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -98.0 -DE/DX = -0.0033 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00654255 RMS(Int)= 0.00004002 Iteration 2 RMS(Cart)= 0.00002756 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.318156 -0.251773 0.746361 2 8 0 0.340946 0.309881 0.311696 3 8 0 1.575373 -0.309881 0.748133 4 1 0 1.814806 0.251772 1.500477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968918 0.000000 3 O 1.894422 1.448583 0.000000 4 H 2.317709 1.894423 0.968918 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.9365338 26.1613890 25.9318812 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8157419384 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001512 -0.004040 -0.004264 Rot= 1.000000 0.000330 -0.000000 -0.000933 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606064075 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000123064 -0.001149960 -0.001605700 2 8 0.000201932 0.001387889 0.001633167 3 8 -0.001183538 -0.001388027 0.001143817 4 1 0.001104670 0.001150098 -0.001171283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633167 RMS 0.001193758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003547728 RMS 0.001451809 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 264 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.73218982D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063962 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83099 0.00003 0.00000 0.00007 0.00007 1.83106 R2 2.73743 0.00003 0.00000 -0.00021 -0.00021 2.73721 R3 1.83099 0.00003 0.00000 0.00007 0.00007 1.83106 A1 1.76860 0.00017 0.00000 0.00081 0.00081 1.76941 A2 1.76860 0.00017 0.00000 0.00081 0.00081 1.76941 D1 -1.69297 -0.00355 0.00000 0.00000 0.00000 -1.69297 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.000974 0.001800 YES RMS Displacement 0.000640 0.001200 YES Predicted change in Energy=-1.366095D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4486 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9689 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.3332 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.3333 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -97.0 -DE/DX = -0.0035 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00653832 RMS(Int)= 0.00004004 Iteration 2 RMS(Cart)= 0.00002757 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.316816 -0.249813 0.750072 2 8 0 0.341130 0.307874 0.308523 3 8 0 1.577225 -0.307874 0.745549 4 1 0 1.811431 0.249813 1.502521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968955 0.000000 3 O 1.894936 1.448470 0.000000 4 H 2.311978 1.894937 0.968955 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.9199177 26.1434962 25.9531639 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8165833618 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001500 -0.004098 -0.004229 Rot= 0.999999 0.000335 -0.000000 -0.000947 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606000620 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000131134 -0.001232542 -0.001688393 2 8 0.000215325 0.001495510 0.001717729 3 8 -0.001247014 -0.001495756 0.001201312 4 1 0.001162823 0.001232788 -0.001230648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001717729 RMS 0.001266308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003755190 RMS 0.001536380 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 265 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.76000407D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064684 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83106 0.00003 0.00000 0.00007 0.00007 1.83113 R2 2.73721 0.00003 0.00000 -0.00020 -0.00020 2.73701 R3 1.83106 0.00003 0.00000 0.00007 0.00007 1.83113 A1 1.76941 0.00017 0.00000 0.00081 0.00081 1.77022 A2 1.76941 0.00017 0.00000 0.00081 0.00081 1.77022 D1 -1.67552 -0.00376 0.00000 0.00000 0.00000 -1.67552 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.000986 0.001800 YES RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-1.380002D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.969 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4485 -DE/DX = 0.0 ! ! R3 R(3,4) 0.969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.3795 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.3796 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -96.0 -DE/DX = -0.0038 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00653377 RMS(Int)= 0.00004006 Iteration 2 RMS(Cart)= 0.00002758 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.315464 -0.247835 0.753762 2 8 0 0.341297 0.305839 0.305371 3 8 0 1.579076 -0.305839 0.742993 4 1 0 1.808060 0.247835 1.504541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968991 0.000000 3 O 1.895459 1.448365 0.000000 4 H 2.306234 1.895459 0.968991 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.9040013 26.1253367 25.9742434 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8172940713 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001487 -0.004157 -0.004193 Rot= 0.999999 0.000339 -0.000000 -0.000960 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605933545 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000139514 -0.001316632 -0.001769813 2 8 0.000229084 0.001605279 0.001800959 3 8 -0.001310216 -0.001605632 0.001257505 4 1 0.001220646 0.001316984 -0.001288650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800959 RMS 0.001339128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003962694 RMS 0.001620984 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 266 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.78809239D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065402 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83113 0.00003 0.00000 0.00007 0.00007 1.83119 R2 2.73701 0.00004 0.00000 -0.00018 -0.00018 2.73683 R3 1.83113 0.00003 0.00000 0.00007 0.00007 1.83119 A1 1.77022 0.00017 0.00000 0.00082 0.00082 1.77103 A2 1.77022 0.00017 0.00000 0.00082 0.00082 1.77104 D1 -1.65806 -0.00396 0.00000 0.00000 0.00000 -1.65806 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000654 0.001200 YES Predicted change in Energy=-1.394046D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.969 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4484 -DE/DX = 0.0 ! ! R3 R(3,4) 0.969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.4261 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.4261 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -95.0 -DE/DX = -0.004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00652889 RMS(Int)= 0.00004007 Iteration 2 RMS(Cart)= 0.00002759 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.314100 -0.245837 0.757427 2 8 0 0.341446 0.303778 0.302241 3 8 0 1.580928 -0.303778 0.740464 4 1 0 1.804695 0.245837 1.506534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969026 0.000000 3 O 1.895990 1.448268 0.000000 4 H 2.300477 1.895990 0.969026 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.8888527 26.1069135 25.9951081 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8178724727 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001475 -0.004216 -0.004158 Rot= 0.999999 0.000344 0.000000 -0.000974 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605862853 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000148509 -0.001402169 -0.001849786 2 8 0.000243462 0.001717125 0.001882842 3 8 -0.001372768 -0.001717611 0.001312279 4 1 0.001277815 0.001402655 -0.001345334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882842 RMS 0.001412139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004169998 RMS 0.001705518 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 267 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.81595462D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066110 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83119 0.00003 0.00000 0.00006 0.00006 1.83126 R2 2.73683 0.00004 0.00000 -0.00017 -0.00017 2.73666 R3 1.83119 0.00003 0.00000 0.00006 0.00006 1.83126 A1 1.77103 0.00017 0.00000 0.00082 0.00082 1.77185 A2 1.77104 0.00017 0.00000 0.00082 0.00082 1.77185 D1 -1.64061 -0.00417 0.00000 0.00000 -0.00000 -1.64061 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.001012 0.001800 YES RMS Displacement 0.000661 0.001200 YES Predicted change in Energy=-1.407977D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.969 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4483 -DE/DX = 0.0 ! ! R3 R(3,4) 0.969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.4728 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.4729 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -94.0 -DE/DX = -0.0042 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00652368 RMS(Int)= 0.00004009 Iteration 2 RMS(Cart)= 0.00002762 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.312725 -0.243820 0.761070 2 8 0 0.341578 0.301689 0.299132 3 8 0 1.582780 -0.301689 0.737963 4 1 0 1.801335 0.243820 1.508502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969061 0.000000 3 O 1.896529 1.448179 0.000000 4 H 2.294711 1.896528 0.969060 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.8744809 26.0882298 26.0157465 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8183165206 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001462 -0.004275 -0.004121 Rot= 0.999999 0.000349 -0.000000 -0.000988 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605788549 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000157743 -0.001489048 -0.001928232 2 8 0.000258112 0.001830908 0.001963122 3 8 -0.001434822 -0.001831502 0.001365587 4 1 0.001334452 0.001489642 -0.001400477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001963122 RMS 0.001485261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004376869 RMS 0.001789887 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 268 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.84393303D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066809 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83126 0.00003 0.00000 0.00006 0.00006 1.83132 R2 2.73666 0.00005 0.00000 -0.00015 -0.00015 2.73651 R3 1.83126 0.00003 0.00000 0.00006 0.00006 1.83132 A1 1.77185 0.00018 0.00000 0.00082 0.00082 1.77267 A2 1.77185 0.00018 0.00000 0.00082 0.00082 1.77267 D1 -1.62316 -0.00438 0.00000 0.00000 0.00000 -1.62316 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.001025 0.001800 YES RMS Displacement 0.000668 0.001200 YES Predicted change in Energy=-1.421967D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9691 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4482 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9691 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.5197 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.5197 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -93.0 -DE/DX = -0.0044 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00651814 RMS(Int)= 0.00004010 Iteration 2 RMS(Cart)= 0.00002764 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.311338 -0.241784 0.764688 2 8 0 0.341692 0.299573 0.296044 3 8 0 1.584632 -0.299573 0.735490 4 1 0 1.797983 0.241784 1.510445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969094 0.000000 3 O 1.897075 1.448097 0.000000 4 H 2.288936 1.897074 0.969093 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.8609498 26.0692892 26.0361471 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8186248953 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001449 -0.004335 -0.004085 Rot= 0.999999 0.000354 0.000000 -0.001001 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605710643 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000167528 -0.001577202 -0.002004991 2 8 0.000273287 0.001946544 0.002041811 3 8 -0.001495989 -0.001947256 0.001417322 4 1 0.001390230 0.001577914 -0.001454143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041811 RMS 0.001558418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004583080 RMS 0.001873995 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 269 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.87160447D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00067495 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83132 0.00002 0.00000 0.00006 0.00006 1.83138 R2 2.73651 0.00005 0.00000 -0.00014 -0.00014 2.73637 R3 1.83132 0.00002 0.00000 0.00006 0.00006 1.83138 A1 1.77267 0.00018 0.00000 0.00082 0.00082 1.77350 A2 1.77267 0.00018 0.00000 0.00082 0.00082 1.77350 D1 -1.60570 -0.00458 0.00000 0.00000 0.00000 -1.60570 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.001037 0.001800 YES RMS Displacement 0.000675 0.001200 YES Predicted change in Energy=-1.435802D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9691 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4481 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9691 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.5667 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.5667 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -92.0 -DE/DX = -0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00651226 RMS(Int)= 0.00004012 Iteration 2 RMS(Cart)= 0.00002768 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.309942 -0.239730 0.768281 2 8 0 0.341790 0.297429 0.292979 3 8 0 1.586483 -0.297429 0.733044 4 1 0 1.794638 0.239730 1.512362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969126 0.000000 3 O 1.897629 1.448024 0.000000 4 H 2.283155 1.897628 0.969126 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.8482683 26.0562988 26.0500953 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8187957727 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001436 -0.004394 -0.004048 Rot= 0.999999 0.000359 -0.000000 -0.001015 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605629147 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000177515 -0.001666535 -0.002079987 2 8 0.000288675 0.002063900 0.002118661 3 8 -0.001556423 -0.002064686 0.001467447 4 1 0.001445263 0.001667321 -0.001506121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002118661 RMS 0.001631535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004788417 RMS 0.001957755 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 270 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.89929666D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068169 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83138 0.00002 0.00000 0.00006 0.00006 1.83144 R2 2.73637 0.00006 0.00000 -0.00012 -0.00012 2.73625 R3 1.83138 0.00002 0.00000 0.00006 0.00006 1.83144 A1 1.77350 0.00018 0.00000 0.00082 0.00082 1.77432 A2 1.77350 0.00018 0.00000 0.00082 0.00082 1.77432 D1 -1.58825 -0.00479 0.00000 0.00000 -0.00000 -1.58825 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.001050 0.001800 YES RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-1.449648D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9691 -DE/DX = 0.0 ! ! R2 R(2,3) 1.448 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9691 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.6138 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.6138 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -91.0 -DE/DX = -0.0048 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00650604 RMS(Int)= 0.00004014 Iteration 2 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.308536 -0.237657 0.771849 2 8 0 0.341870 0.295258 0.289936 3 8 0 1.588332 -0.295258 0.730627 4 1 0 1.791302 0.237657 1.514254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969158 0.000000 3 O 1.898190 1.447960 0.000000 4 H 2.277369 1.898190 0.969157 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.8364896 26.0761910 26.0306526 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8188281897 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001423 -0.004453 -0.004011 Rot= 0.999999 0.000364 0.000000 -0.001029 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605544080 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000187952 -0.001756962 -0.002153091 2 8 0.000304458 0.002182869 0.002193685 3 8 -0.001615773 -0.002183718 0.001515882 4 1 0.001499267 0.001757811 -0.001556476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002193685 RMS 0.001704540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004992670 RMS 0.002041080 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 271 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.92683798D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068831 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83144 0.00002 0.00000 0.00006 0.00006 1.83150 R2 2.73625 0.00006 0.00000 -0.00011 -0.00011 2.73614 R3 1.83144 0.00002 0.00000 0.00006 0.00006 1.83150 A1 1.77432 0.00018 0.00000 0.00083 0.00083 1.77515 A2 1.77432 0.00018 0.00000 0.00083 0.00083 1.77514 D1 -1.57080 -0.00499 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.001061 0.001800 YES RMS Displacement 0.000688 0.001200 YES Predicted change in Energy=-1.463419D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9692 -DE/DX = 0.0 ! ! R2 R(2,3) 1.448 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9692 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.661 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.661 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -90.0 -DE/DX = -0.005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649948 RMS(Int)= 0.00004016 Iteration 2 RMS(Cart)= 0.00002777 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.307122 -0.235565 0.775392 2 8 0 0.341933 0.293060 0.286916 3 8 0 1.590181 -0.293060 0.728239 4 1 0 1.787976 0.235565 1.516120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969188 0.000000 3 O 1.898759 1.447903 0.000000 4 H 2.271580 1.898759 0.969187 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.8256347 26.0958127 26.0109649 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8187206630 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001410 -0.004513 -0.003973 Rot= 0.999999 0.000369 -0.000000 -0.001042 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605455462 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000198592 -0.001848400 -0.002224219 2 8 0.000320426 0.002303330 0.002266671 3 8 -0.001674141 -0.002304187 0.001562590 4 1 0.001552307 0.001849257 -0.001605043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304187 RMS 0.001777364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005195640 RMS 0.002123887 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 272 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.95445178D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069480 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83150 0.00002 0.00000 0.00005 0.00005 1.83155 R2 2.73614 0.00007 0.00000 -0.00009 -0.00009 2.73605 R3 1.83150 0.00002 0.00000 0.00005 0.00005 1.83155 A1 1.77515 0.00018 0.00000 0.00083 0.00083 1.77597 A2 1.77514 0.00018 0.00000 0.00083 0.00083 1.77597 D1 -1.55334 -0.00520 0.00000 0.00000 0.00000 -1.55334 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.001073 0.001800 YES RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-1.477226D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9692 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4479 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9692 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.7083 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.7083 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -89.0 -DE/DX = -0.0052 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00649257 RMS(Int)= 0.00004017 Iteration 2 RMS(Cart)= 0.00002782 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.305699 -0.233456 0.778908 2 8 0 0.341980 0.290834 0.283919 3 8 0 1.592029 -0.290834 0.725878 4 1 0 1.784659 0.233456 1.517961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969217 0.000000 3 O 1.899335 1.447856 0.000000 4 H 2.265790 1.899335 0.969216 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.8157466 26.1151542 25.9910375 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8184725857 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001397 -0.004572 -0.003935 Rot= 0.999999 0.000373 0.000000 -0.001056 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605363316 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000209573 -0.001940738 -0.002293276 2 8 0.000336653 0.002425148 0.002337615 3 8 -0.001731247 -0.002425989 0.001607537 4 1 0.001604167 0.001941580 -0.001651876 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425989 RMS 0.001849937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005397135 RMS 0.002206099 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 273 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.98229013D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00070119 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83155 0.00002 0.00000 0.00005 0.00005 1.83161 R2 2.73605 0.00007 0.00000 -0.00007 -0.00007 2.73598 R3 1.83155 0.00002 0.00000 0.00005 0.00005 1.83161 A1 1.77597 0.00018 0.00000 0.00083 0.00083 1.77680 A2 1.77597 0.00018 0.00000 0.00083 0.00083 1.77680 D1 -1.53589 -0.00540 0.00000 0.00000 0.00000 -1.53589 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.001085 0.001800 YES RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-1.491145D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9692 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4479 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9692 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.7557 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.7557 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -88.0 -DE/DX = -0.0054 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00648531 RMS(Int)= 0.00004019 Iteration 2 RMS(Cart)= 0.00002788 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.304269 -0.231328 0.782397 2 8 0 0.342010 0.288580 0.280946 3 8 0 1.593874 -0.288580 0.723547 4 1 0 1.781354 0.231328 1.519776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969244 0.000000 3 O 1.899919 1.447817 0.000000 4 H 2.260000 1.899918 0.969244 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.8068703 26.1342051 25.9708750 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8180830226 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001383 -0.004632 -0.003897 Rot= 0.999999 0.000378 -0.000000 -0.001070 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605267671 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000220690 -0.002033936 -0.002360153 2 8 0.000352985 0.002548254 0.002406287 3 8 -0.001787229 -0.002549018 0.001650607 4 1 0.001654933 0.002034700 -0.001696742 ------------------------------------------------------------------- Cartesian Forces: Max 0.002549018 RMS 0.001922201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005596978 RMS 0.002287642 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 274 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.01020883D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00070746 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83161 0.00002 0.00000 0.00005 0.00005 1.83166 R2 2.73598 0.00008 0.00000 -0.00006 -0.00006 2.73592 R3 1.83161 0.00002 0.00000 0.00005 0.00005 1.83166 A1 1.77680 0.00018 0.00000 0.00083 0.00083 1.77763 A2 1.77680 0.00018 0.00000 0.00083 0.00083 1.77763 D1 -1.51844 -0.00560 0.00000 0.00000 -0.00000 -1.51844 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.001096 0.001800 YES RMS Displacement 0.000707 0.001200 YES Predicted change in Energy=-1.505104D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9692 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4478 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9692 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.8031 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.8031 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -87.0 -DE/DX = -0.0056 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00647770 RMS(Int)= 0.00004021 Iteration 2 RMS(Cart)= 0.00002795 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.302833 -0.229182 0.785860 2 8 0 0.342024 0.286298 0.277996 3 8 0 1.595718 -0.286298 0.721244 4 1 0 1.778060 0.229182 1.521567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969271 0.000000 3 O 1.900509 1.447786 0.000000 4 H 2.254214 1.900509 0.969271 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.7990098 26.1529561 25.9504831 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8175511296 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001370 -0.004691 -0.003859 Rot= 0.999999 0.000383 0.000000 -0.001084 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605168556 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000232138 -0.002127825 -0.002424802 2 8 0.000369529 0.002672441 0.002472789 3 8 -0.001841702 -0.002673114 0.001691882 4 1 0.001704312 0.002128497 -0.001739868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002673114 RMS 0.001994086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005794995 RMS 0.002368444 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 275 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.03885049D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071365 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83166 0.00002 0.00000 0.00005 0.00005 1.83170 R2 2.73592 0.00008 0.00000 -0.00004 -0.00004 2.73588 R3 1.83166 0.00002 0.00000 0.00005 0.00005 1.83170 A1 1.77763 0.00018 0.00000 0.00083 0.00083 1.77846 A2 1.77763 0.00018 0.00000 0.00083 0.00083 1.77846 D1 -1.50098 -0.00579 0.00000 0.00000 -0.00000 -1.50098 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.001107 0.001800 YES RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-1.519425D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9693 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4478 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9693 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.8506 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.8506 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -86.0 -DE/DX = -0.0058 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00646974 RMS(Int)= 0.00004023 Iteration 2 RMS(Cart)= 0.00002803 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.301391 -0.227018 0.789295 2 8 0 0.342021 0.283989 0.275070 3 8 0 1.597559 -0.283989 0.718970 4 1 0 1.774780 0.227018 1.523332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969296 0.000000 3 O 1.901106 1.447765 0.000000 4 H 2.248432 1.901106 0.969296 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.7922424 26.1713980 25.9298675 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8168769967 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001356 -0.004751 -0.003819 Rot= 0.999999 0.000388 -0.000000 -0.001097 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.605066005 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000243642 -0.002222367 -0.002487118 2 8 0.000386062 0.002797653 0.002536833 3 8 -0.001894880 -0.002798193 0.001731248 4 1 0.001752461 0.002222908 -0.001780963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002798193 RMS 0.002065539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005991024 RMS 0.002448440 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 276 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.06805864D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071976 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83170 0.00001 0.00000 0.00004 0.00004 1.83175 R2 2.73588 0.00009 0.00000 -0.00002 -0.00002 2.73586 R3 1.83170 0.00001 0.00000 0.00004 0.00004 1.83175 A1 1.77846 0.00019 0.00000 0.00083 0.00083 1.77929 A2 1.77846 0.00019 0.00000 0.00083 0.00083 1.77929 D1 -1.48353 -0.00599 0.00000 0.00000 0.00000 -1.48353 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.001119 0.001800 YES RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-1.534029D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9693 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4478 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9693 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.8981 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.8981 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -85.0 -DE/DX = -0.006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00646142 RMS(Int)= 0.00004025 Iteration 2 RMS(Cart)= 0.00002811 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.299944 -0.224836 0.792702 2 8 0 0.342002 0.281652 0.272168 3 8 0 1.599397 -0.281652 0.716725 4 1 0 1.771513 0.224836 1.525072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969319 0.000000 3 O 1.901709 1.447752 0.000000 4 H 2.242656 1.901709 0.969319 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.7865899 26.1895215 25.9090338 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8160598944 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001343 -0.004810 -0.003780 Rot= 0.999999 0.000393 0.000000 -0.001111 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604960055 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000255386 -0.002317421 -0.002547043 2 8 0.000402707 0.002923708 0.002598513 3 8 -0.001946453 -0.002924135 0.001768716 4 1 0.001799132 0.002317848 -0.001820186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002924135 RMS 0.002136500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006184913 RMS 0.002527566 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 277 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.09817320D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072583 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83175 0.00001 0.00000 0.00004 0.00004 1.83179 R2 2.73586 0.00009 0.00000 -0.00001 -0.00001 2.73585 R3 1.83175 0.00001 0.00000 0.00004 0.00004 1.83179 A1 1.77929 0.00019 0.00000 0.00083 0.00083 1.78012 A2 1.77929 0.00019 0.00000 0.00083 0.00083 1.78012 D1 -1.46608 -0.00618 0.00000 0.00000 -0.00000 -1.46608 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.001129 0.001800 YES RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-1.549087D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9693 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4478 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9693 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.9456 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.9456 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -84.0 -DE/DX = -0.0062 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00645275 RMS(Int)= 0.00004026 Iteration 2 RMS(Cart)= 0.00002820 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.298493 -0.222637 0.796079 2 8 0 0.341967 0.279288 0.269291 3 8 0 1.601233 -0.279288 0.714509 4 1 0 1.768261 0.222637 1.526787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969342 0.000000 3 O 1.902320 1.447748 0.000000 4 H 2.236889 1.902320 0.969342 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.7821071 26.2073185 25.8879888 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8151001317 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001329 -0.004870 -0.003741 Rot= 0.999999 0.000398 -0.000000 -0.001125 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604850743 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000267173 -0.002412911 -0.002604500 2 8 0.000419283 0.003050511 0.002657627 3 8 -0.001996514 -0.003050823 0.001804256 4 1 0.001844405 0.002413224 -0.001857383 ------------------------------------------------------------------- Cartesian Forces: Max 0.003050823 RMS 0.002206914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006376511 RMS 0.002605762 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 278 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.12937739D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073186 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83179 0.00001 0.00000 0.00004 0.00004 1.83183 R2 2.73585 0.00010 0.00000 0.00001 0.00001 2.73586 R3 1.83179 0.00001 0.00000 0.00004 0.00004 1.83183 A1 1.78012 0.00019 0.00000 0.00083 0.00083 1.78095 A2 1.78012 0.00019 0.00000 0.00083 0.00083 1.78095 D1 -1.44862 -0.00638 0.00000 0.00000 0.00000 -1.44862 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.001140 0.001800 YES RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-1.564689D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9693 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4477 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9693 -DE/DX = 0.0 ! ! A1 A(1,2,3) 101.9931 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 101.9931 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -83.0 -DE/DX = -0.0064 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00644372 RMS(Int)= 0.00004028 Iteration 2 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.297038 -0.220421 0.799428 2 8 0 0.341917 0.276895 0.266439 3 8 0 1.603065 -0.276895 0.712322 4 1 0 1.765025 0.220421 1.528477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969362 0.000000 3 O 1.902937 1.447754 0.000000 4 H 2.231133 1.902936 0.969362 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.7788378 26.2247803 25.8667386 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8139974977 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001315 -0.004930 -0.003701 Rot= 0.999999 0.000403 0.000000 -0.001139 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604738111 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000279066 -0.002508719 -0.002659433 2 8 0.000435826 0.003177905 0.002714196 3 8 -0.002044898 -0.003178145 0.001837839 4 1 0.001888139 0.002508959 -0.001892601 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178145 RMS 0.002276726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006565674 RMS 0.002682967 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 279 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.16182458D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073787 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83183 0.00001 0.00000 0.00004 0.00004 1.83187 R2 2.73586 0.00010 0.00000 0.00003 0.00003 2.73588 R3 1.83183 0.00001 0.00000 0.00004 0.00004 1.83187 A1 1.78095 0.00019 0.00000 0.00083 0.00083 1.78178 A2 1.78095 0.00019 0.00000 0.00083 0.00083 1.78177 D1 -1.43117 -0.00657 0.00000 0.00000 -0.00000 -1.43117 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.001151 0.001800 YES RMS Displacement 0.000738 0.001200 YES Predicted change in Energy=-1.580912D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4478 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.0407 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.0406 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -82.0 -DE/DX = -0.0066 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643434 RMS(Int)= 0.00004030 Iteration 2 RMS(Cart)= 0.00002841 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.295580 -0.218187 0.802747 2 8 0 0.341851 0.274474 0.263612 3 8 0 1.604894 -0.274474 0.710165 4 1 0 1.761805 0.218188 1.530143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969382 0.000000 3 O 1.903560 1.447768 0.000000 4 H 2.225390 1.903559 0.969382 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.7768357 26.2418995 25.8452904 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8127525588 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001301 -0.004989 -0.003661 Rot= 0.999999 0.000407 -0.000000 -0.001152 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604622203 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000291029 -0.002604750 -0.002711770 2 8 0.000452278 0.003305775 0.002768117 3 8 -0.002091546 -0.003305984 0.001869464 4 1 0.001930297 0.002604959 -0.001925812 ------------------------------------------------------------------- Cartesian Forces: Max 0.003305984 RMS 0.002345881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006752256 RMS 0.002759122 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 280 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.19576634D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074389 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83187 0.00001 0.00000 0.00003 0.00003 1.83190 R2 2.73588 0.00011 0.00000 0.00004 0.00004 2.73593 R3 1.83187 0.00001 0.00000 0.00003 0.00003 1.83190 A1 1.78178 0.00019 0.00000 0.00083 0.00083 1.78260 A2 1.78177 0.00019 0.00000 0.00083 0.00083 1.78260 D1 -1.41372 -0.00675 0.00000 0.00000 -0.00000 -1.41372 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.001162 0.001800 YES RMS Displacement 0.000744 0.001200 YES Predicted change in Energy=-1.597883D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4478 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.0882 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.0882 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -81.0 -DE/DX = -0.0068 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00642460 RMS(Int)= 0.00004032 Iteration 2 RMS(Cart)= 0.00002852 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.294121 -0.215937 0.806036 2 8 0 0.341769 0.272025 0.260810 3 8 0 1.606718 -0.272025 0.708037 4 1 0 1.758602 0.215937 1.531783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969399 0.000000 3 O 1.904190 1.447791 0.000000 4 H 2.219662 1.904189 0.969399 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.7761507 26.2586681 25.8236510 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8113654586 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001287 -0.005049 -0.003621 Rot= 0.999999 0.000412 -0.000000 -0.001166 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604503066 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000302949 -0.002700900 -0.002761473 2 8 0.000468537 0.003433980 0.002819326 3 8 -0.002136457 -0.003434205 0.001899091 4 1 0.001970868 0.002701125 -0.001956944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003434205 RMS 0.002414324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006936113 RMS 0.002834169 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 281 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.23133520D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074993 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83190 0.00001 0.00000 0.00003 0.00003 1.83193 R2 2.73593 0.00011 0.00000 0.00006 0.00006 2.73599 R3 1.83190 0.00001 0.00000 0.00003 0.00003 1.83193 A1 1.78260 0.00019 0.00000 0.00083 0.00083 1.78343 A2 1.78260 0.00019 0.00000 0.00083 0.00083 1.78343 D1 -1.39626 -0.00694 0.00000 0.00000 0.00000 -1.39626 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.001173 0.001800 YES RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-1.615668D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4478 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.1357 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.1357 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -80.0 -DE/DX = -0.0069 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00641450 RMS(Int)= 0.00004034 Iteration 2 RMS(Cart)= 0.00002864 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.292661 -0.213669 0.809294 2 8 0 0.341673 0.269548 0.258034 3 8 0 1.608538 -0.269548 0.705939 4 1 0 1.755419 0.213669 1.533400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969415 0.000000 3 O 1.904825 1.447823 0.000000 4 H 2.213951 1.904825 0.969415 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.7768424 26.2750793 25.8018282 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8098370886 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001272 -0.005108 -0.003580 Rot= 0.999999 0.000417 0.000000 -0.001180 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604380748 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000314948 -0.002797074 -0.002808465 2 8 0.000484674 0.003562400 0.002867814 3 8 -0.002179428 -0.003562697 0.001926709 4 1 0.002009703 0.002797370 -0.001986059 ------------------------------------------------------------------- Cartesian Forces: Max 0.003562697 RMS 0.002481998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007117101 RMS 0.002908048 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 282 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.26871044D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00075602 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83193 0.00000 0.00000 0.00003 0.00003 1.83196 R2 2.73599 0.00012 0.00000 0.00008 0.00008 2.73607 R3 1.83193 0.00000 0.00000 0.00003 0.00003 1.83196 A1 1.78343 0.00019 0.00000 0.00083 0.00083 1.78426 A2 1.78343 0.00019 0.00000 0.00083 0.00083 1.78426 D1 -1.37881 -0.00712 0.00000 0.00000 0.00000 -1.37881 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.001184 0.001800 YES RMS Displacement 0.000756 0.001200 YES Predicted change in Energy=-1.634355D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4478 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.1832 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.1832 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -79.0 -DE/DX = -0.0071 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00640405 RMS(Int)= 0.00004036 Iteration 2 RMS(Cart)= 0.00002877 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.291201 -0.211385 0.812521 2 8 0 0.341562 0.267043 0.255285 3 8 0 1.610353 -0.267043 0.703870 4 1 0 1.752255 0.211385 1.534991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969430 0.000000 3 O 1.905468 1.447863 0.000000 4 H 2.208259 1.905467 0.969429 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.7789561 26.2911258 25.7798290 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8081677581 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001258 -0.005168 -0.003539 Rot= 0.999999 0.000422 -0.000000 -0.001194 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604255302 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000326801 -0.002893172 -0.002852728 2 8 0.000500497 0.003690899 0.002913460 3 8 -0.002220565 -0.003691291 0.001952294 4 1 0.002046869 0.002893564 -0.002013026 ------------------------------------------------------------------- Cartesian Forces: Max 0.003691291 RMS 0.002548847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007295071 RMS 0.002980698 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 283 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.30798700D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00076216 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83196 0.00000 0.00000 0.00002 0.00002 1.83198 R2 2.73607 0.00012 0.00000 0.00009 0.00009 2.73616 R3 1.83196 0.00000 0.00000 0.00002 0.00002 1.83198 A1 1.78426 0.00019 0.00000 0.00083 0.00083 1.78509 A2 1.78426 0.00019 0.00000 0.00083 0.00083 1.78509 D1 -1.36136 -0.00730 0.00000 0.00000 0.00000 -1.36136 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.001195 0.001800 YES RMS Displacement 0.000762 0.001200 YES Predicted change in Energy=-1.653993D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4479 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.2308 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.2307 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -78.0 -DE/DX = -0.0073 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00639324 RMS(Int)= 0.00004038 Iteration 2 RMS(Cart)= 0.00002890 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.289741 -0.209085 0.815716 2 8 0 0.341436 0.264510 0.252561 3 8 0 1.612162 -0.264510 0.701831 4 1 0 1.749112 0.209085 1.536559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969443 0.000000 3 O 1.906116 1.447913 0.000000 4 H 2.202590 1.906115 0.969442 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.7825549 26.3068017 25.7576619 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8063586727 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001244 -0.005227 -0.003498 Rot= 0.999999 0.000427 0.000000 -0.001207 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.604126780 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000338697 -0.002989094 -0.002894185 2 8 0.000516127 0.003819350 0.002956301 3 8 -0.002259595 -0.003819878 0.001975821 4 1 0.002082164 0.002989622 -0.002037937 ------------------------------------------------------------------- Cartesian Forces: Max 0.003819878 RMS 0.002614810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007469869 RMS 0.003052057 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 284 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.34921596D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00076838 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83198 -0.00000 0.00000 0.00002 0.00002 1.83200 R2 2.73616 0.00013 0.00000 0.00011 0.00011 2.73627 R3 1.83198 -0.00000 0.00000 0.00002 0.00002 1.83200 A1 1.78509 0.00019 0.00000 0.00083 0.00083 1.78592 A2 1.78509 0.00019 0.00000 0.00083 0.00083 1.78592 D1 -1.34390 -0.00747 0.00000 0.00000 -0.00000 -1.34390 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.001206 0.001800 YES RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-1.674608D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4479 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.2783 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.2782 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -77.0 -DE/DX = -0.0075 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00638207 RMS(Int)= 0.00004040 Iteration 2 RMS(Cart)= 0.00002904 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.288283 -0.206768 0.818878 2 8 0 0.341295 0.261948 0.249865 3 8 0 1.613966 -0.261948 0.699822 4 1 0 1.745990 0.206767 1.538102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969454 0.000000 3 O 1.906770 1.447971 0.000000 4 H 2.196944 1.906769 0.969453 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.7876784 26.3221000 25.7353344 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8044102969 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001229 -0.005287 -0.003456 Rot= 0.999999 0.000432 0.000000 -0.001221 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.603995241 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000350381 -0.003084740 -0.002932823 2 8 0.000531357 0.003947611 0.002996194 3 8 -0.002296652 -0.003948267 0.001997282 4 1 0.002115676 0.003085396 -0.002060653 ------------------------------------------------------------------- Cartesian Forces: Max 0.003948267 RMS 0.002679826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007641336 RMS 0.003122058 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 285 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.39237558D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00077466 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83200 -0.00000 0.00000 0.00002 0.00002 1.83202 R2 2.73627 0.00013 0.00000 0.00013 0.00013 2.73640 R3 1.83200 -0.00000 0.00000 0.00002 0.00002 1.83202 A1 1.78592 0.00019 0.00000 0.00083 0.00083 1.78675 A2 1.78592 0.00019 0.00000 0.00083 0.00083 1.78675 D1 -1.32645 -0.00764 0.00000 0.00000 0.00000 -1.32645 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.001218 0.001800 YES RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-1.696188D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.448 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.3258 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.3257 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -76.0 -DE/DX = -0.0076 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637056 RMS(Int)= 0.00004042 Iteration 2 RMS(Cart)= 0.00002919 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.286828 -0.204434 0.822008 2 8 0 0.341141 0.259358 0.247195 3 8 0 1.615764 -0.259358 0.697842 4 1 0 1.742892 0.204434 1.539622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969463 0.000000 3 O 1.907431 1.448038 0.000000 4 H 2.191326 1.907430 0.969462 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.7943850 26.3370156 25.7128551 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8023240456 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001214 -0.005346 -0.003414 Rot= 0.999999 0.000437 0.000000 -0.001235 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.603860744 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000362017 -0.003179996 -0.002968575 2 8 0.000546283 0.004075536 0.003033182 3 8 -0.002331475 -0.004076326 0.002016650 4 1 0.002147209 0.003180786 -0.002081257 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076326 RMS 0.002743828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007809301 RMS 0.003190632 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 286 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.43745671D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00078101 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83202 -0.00000 0.00000 0.00001 0.00001 1.83203 R2 2.73640 0.00014 0.00000 0.00014 0.00014 2.73654 R3 1.83202 -0.00000 0.00000 0.00001 0.00001 1.83203 A1 1.78675 0.00020 0.00000 0.00083 0.00083 1.78758 A2 1.78675 0.00020 0.00000 0.00083 0.00083 1.78758 D1 -1.30900 -0.00781 0.00000 0.00000 0.00000 -1.30900 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.001229 0.001800 YES RMS Displacement 0.000781 0.001200 YES Predicted change in Energy=-1.718728D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.448 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.3733 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.3733 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -75.0 -DE/DX = -0.0078 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00635869 RMS(Int)= 0.00004045 Iteration 2 RMS(Cart)= 0.00002935 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.285377 -0.202085 0.825103 2 8 0 0.340973 0.256740 0.244553 3 8 0 1.617556 -0.256739 0.695893 4 1 0 1.739817 0.202085 1.541118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969471 0.000000 3 O 1.908097 1.448114 0.000000 4 H 2.185736 1.908097 0.969470 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.8027153 26.3515424 25.6902320 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8001007022 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001200 -0.005405 -0.003372 Rot= 0.999999 0.000441 0.000000 -0.001249 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.603723352 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000373423 -0.003274755 -0.003001407 2 8 0.000560757 0.004202975 0.003067133 3 8 -0.002364141 -0.004203863 0.002033926 4 1 0.002176806 0.003275644 -0.002099651 ------------------------------------------------------------------- Cartesian Forces: Max 0.004203863 RMS 0.002806748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007973589 RMS 0.003257708 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 287 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.48427685D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00078742 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83203 -0.00001 0.00000 0.00001 0.00001 1.83205 R2 2.73654 0.00014 0.00000 0.00016 0.00016 2.73670 R3 1.83203 -0.00001 0.00000 0.00001 0.00001 1.83204 A1 1.78758 0.00020 0.00000 0.00083 0.00083 1.78841 A2 1.78758 0.00020 0.00000 0.00083 0.00083 1.78841 D1 -1.29154 -0.00797 0.00000 0.00000 -0.00000 -1.29154 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.001240 0.001800 YES RMS Displacement 0.000787 0.001200 YES Predicted change in Energy=-1.742138D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4481 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.4208 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.4208 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -74.0 -DE/DX = -0.008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00634647 RMS(Int)= 0.00004047 Iteration 2 RMS(Cart)= 0.00002951 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.283930 -0.199720 0.828165 2 8 0 0.340791 0.254093 0.241938 3 8 0 1.619340 -0.254092 0.693974 4 1 0 1.736768 0.199720 1.542590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969477 0.000000 3 O 1.908770 1.448198 0.000000 4 H 2.180178 1.908770 0.969476 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.8127164 26.3656755 25.6674741 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7977417803 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.51D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001185 -0.005465 -0.003330 Rot= 0.999999 0.000446 0.000000 -0.001262 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.603583131 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000384596 -0.003368883 -0.003031287 2 8 0.000574743 0.004329750 0.003098045 3 8 -0.002394520 -0.004330700 0.002049084 4 1 0.002204372 0.003369833 -0.002115841 ------------------------------------------------------------------- Cartesian Forces: Max 0.004330700 RMS 0.002868510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008134007 RMS 0.003323206 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 288 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.53283099D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00079388 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83205 -0.00001 0.00000 0.00001 0.00001 1.83205 R2 2.73670 0.00015 0.00000 0.00017 0.00017 2.73687 R3 1.83204 -0.00001 0.00000 0.00001 0.00001 1.83205 A1 1.78841 0.00020 0.00000 0.00083 0.00083 1.78924 A2 1.78841 0.00020 0.00000 0.00083 0.00083 1.78924 D1 -1.27409 -0.00813 0.00000 0.00000 0.00000 -1.27409 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.001252 0.001800 YES RMS Displacement 0.000794 0.001200 YES Predicted change in Energy=-1.766415D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4482 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.4683 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.4683 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -73.0 -DE/DX = -0.0081 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00633391 RMS(Int)= 0.00004049 Iteration 2 RMS(Cart)= 0.00002968 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.282489 -0.197339 0.831192 2 8 0 0.340596 0.251417 0.239351 3 8 0 1.621117 -0.251417 0.692085 4 1 0 1.733745 0.197339 1.544039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969481 0.000000 3 O 1.909448 1.448290 0.000000 4 H 2.174654 1.909449 0.969481 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.8244387 26.3794101 25.6445901 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7952487251 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.51D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001170 -0.005524 -0.003287 Rot= 0.999999 0.000451 0.000000 -0.001276 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.603440149 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000395671 -0.003462270 -0.003058101 2 8 0.000588343 0.004455715 0.003125858 3 8 -0.002422435 -0.004456690 0.002062111 4 1 0.002229763 0.003463245 -0.002129868 ------------------------------------------------------------------- Cartesian Forces: Max 0.004456690 RMS 0.002929039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008290357 RMS 0.003387046 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 289 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.58272549D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080038 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83205 -0.00001 0.00000 0.00000 0.00000 1.83206 R2 2.73687 0.00015 0.00000 0.00019 0.00019 2.73706 R3 1.83205 -0.00001 0.00000 0.00001 0.00001 1.83206 A1 1.78924 0.00020 0.00000 0.00083 0.00083 1.79007 A2 1.78924 0.00020 0.00000 0.00083 0.00083 1.79007 D1 -1.25664 -0.00829 0.00000 0.00000 0.00000 -1.25664 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.001263 0.001800 YES RMS Displacement 0.000800 0.001200 YES Predicted change in Energy=-1.791363D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4483 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.5158 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.5159 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -72.0 -DE/DX = -0.0083 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00632100 RMS(Int)= 0.00004051 Iteration 2 RMS(Cart)= 0.00002986 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.281055 -0.194943 0.834184 2 8 0 0.340388 0.248713 0.236793 3 8 0 1.622887 -0.248713 0.690225 4 1 0 1.730748 0.194943 1.545464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969484 0.000000 3 O 1.910133 1.448391 0.000000 4 H 2.169166 1.910134 0.969483 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.8378871 26.3927411 25.6215884 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7926222511 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.51D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001155 -0.005582 -0.003244 Rot= 0.999999 0.000456 -0.000000 -0.001289 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.603294482 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000406319 -0.003554739 -0.003081890 2 8 0.000601280 0.004580627 0.003150468 3 8 -0.002448034 -0.004581572 0.002073042 4 1 0.002253074 0.003555684 -0.002141620 ------------------------------------------------------------------- Cartesian Forces: Max 0.004581572 RMS 0.002988246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008442424 RMS 0.003449138 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 290 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.63398320D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080689 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83206 -0.00001 0.00000 0.00000 0.00000 1.83206 R2 2.73706 0.00016 0.00000 0.00021 0.00021 2.73727 R3 1.83206 -0.00001 0.00000 0.00000 0.00000 1.83206 A1 1.79007 0.00020 0.00000 0.00083 0.00083 1.79090 A2 1.79007 0.00020 0.00000 0.00083 0.00083 1.79090 D1 -1.23918 -0.00844 0.00000 0.00000 -0.00000 -1.23918 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.001275 0.001800 YES RMS Displacement 0.000807 0.001200 YES Predicted change in Energy=-1.816992D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4484 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.5633 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.5634 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -71.0 -DE/DX = -0.0084 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00630775 RMS(Int)= 0.00004054 Iteration 2 RMS(Cart)= 0.00003005 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.279627 -0.192532 0.837141 2 8 0 0.340168 0.245981 0.234263 3 8 0 1.624648 -0.245980 0.688396 4 1 0 1.727780 0.192532 1.546867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969484 0.000000 3 O 1.910824 1.448500 0.000000 4 H 2.163717 1.910825 0.969484 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.8531301 26.4056653 25.5984792 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7898650026 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.51D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001140 -0.005641 -0.003201 Rot= 0.999999 0.000461 -0.000000 -0.001303 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.603146204 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000416697 -0.003646161 -0.003102555 2 8 0.000613640 0.004704318 0.003171879 3 8 -0.002471083 -0.004705190 0.002081809 4 1 0.002274139 0.003647032 -0.002151133 ------------------------------------------------------------------- Cartesian Forces: Max 0.004705190 RMS 0.003046048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008589986 RMS 0.003509394 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 291 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.68637747D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00081341 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83206 -0.00001 0.00000 -0.00000 -0.00000 1.83206 R2 2.73727 0.00016 0.00000 0.00022 0.00022 2.73749 R3 1.83206 -0.00001 0.00000 -0.00000 -0.00000 1.83206 A1 1.79090 0.00020 0.00000 0.00083 0.00083 1.79173 A2 1.79090 0.00020 0.00000 0.00083 0.00083 1.79173 D1 -1.22173 -0.00859 0.00000 0.00000 0.00000 -1.22173 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.001286 0.001800 YES RMS Displacement 0.000813 0.001200 YES Predicted change in Energy=-1.843189D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4485 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.6108 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.6109 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -70.0 -DE/DX = -0.0086 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00629418 RMS(Int)= 0.00004056 Iteration 2 RMS(Cart)= 0.00003024 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.278209 -0.190105 0.840061 2 8 0 0.339935 0.243220 0.231763 3 8 0 1.626401 -0.243219 0.686597 4 1 0 1.724841 0.190105 1.548246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969484 0.000000 3 O 1.911520 1.448617 0.000000 4 H 2.158308 1.911522 0.969484 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.8701878 26.4181785 25.5752712 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7869782645 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.50D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001125 -0.005699 -0.003157 Rot= 0.999999 0.000465 -0.000000 -0.001316 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.602995397 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000426767 -0.003736370 -0.003120050 2 8 0.000625398 0.004826561 0.003190032 3 8 -0.002491528 -0.004827311 0.002088465 4 1 0.002292897 0.003737120 -0.002158447 ------------------------------------------------------------------- Cartesian Forces: Max 0.004827311 RMS 0.003102352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008732816 RMS 0.003567719 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 292 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.73963467D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00081991 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83206 -0.00002 0.00000 -0.00000 -0.00000 1.83205 R2 2.73749 0.00017 0.00000 0.00024 0.00024 2.73773 R3 1.83206 -0.00002 0.00000 -0.00000 -0.00000 1.83206 A1 1.79173 0.00020 0.00000 0.00083 0.00083 1.79256 A2 1.79173 0.00020 0.00000 0.00083 0.00083 1.79256 D1 -1.20428 -0.00873 0.00000 0.00000 -0.00000 -1.20428 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000148 0.000300 YES Maximum Displacement 0.001298 0.001800 YES RMS Displacement 0.000820 0.001200 YES Predicted change in Energy=-1.869817D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4486 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.6584 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.6585 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -69.0 -DE/DX = -0.0087 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00628027 RMS(Int)= 0.00004058 Iteration 2 RMS(Cart)= 0.00003043 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.276799 -0.187664 0.842944 2 8 0 0.339691 0.240430 0.229291 3 8 0 1.628145 -0.240430 0.684829 4 1 0 1.721932 0.187664 1.549603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969481 0.000000 3 O 1.912223 1.448742 0.000000 4 H 2.152943 1.912224 0.969482 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.8890985 26.4302780 25.5519745 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7839644461 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.50D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001109 -0.005758 -0.003113 Rot= 0.999999 0.000470 -0.000000 -0.001330 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.602842145 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000436368 -0.003825216 -0.003134346 2 8 0.000636393 0.004947156 0.003204811 3 8 -0.002509418 -0.004947738 0.002092948 4 1 0.002309393 0.003825798 -0.002163413 ------------------------------------------------------------------- Cartesian Forces: Max 0.004947738 RMS 0.003157070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008870685 RMS 0.003624020 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 293 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.79364947D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00082640 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83205 -0.00002 0.00000 -0.00001 -0.00001 1.83205 R2 2.73773 0.00017 0.00000 0.00025 0.00025 2.73798 R3 1.83206 -0.00002 0.00000 -0.00001 -0.00001 1.83205 A1 1.79256 0.00020 0.00000 0.00083 0.00083 1.79339 A2 1.79256 0.00020 0.00000 0.00083 0.00083 1.79339 D1 -1.18682 -0.00887 0.00000 0.00000 -0.00000 -1.18682 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.001310 0.001800 YES RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-1.896825D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4487 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.706 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.706 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -68.0 -DE/DX = -0.0089 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00626603 RMS(Int)= 0.00004061 Iteration 2 RMS(Cart)= 0.00003064 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.275399 -0.185208 0.845791 2 8 0 0.339435 0.237612 0.226849 3 8 0 1.629879 -0.237612 0.683090 4 1 0 1.719055 0.185208 1.550937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969477 0.000000 3 O 1.912930 1.448875 0.000000 4 H 2.147624 1.912932 0.969478 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.9098781 26.4419605 25.5285986 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7808252368 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.50D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001094 -0.005815 -0.003069 Rot= 0.999999 0.000475 -0.000000 -0.001343 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.602686538 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000445651 -0.003912498 -0.003145401 2 8 0.000646738 0.005065836 0.003216308 3 8 -0.002524511 -0.005066238 0.002095317 4 1 0.002323425 0.003912900 -0.002166225 ------------------------------------------------------------------- Cartesian Forces: Max 0.005066238 RMS 0.003210105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009003362 RMS 0.003678202 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 294 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.84818644D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00083284 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83205 -0.00002 0.00000 -0.00001 -0.00001 1.83204 R2 2.73798 0.00018 0.00000 0.00027 0.00027 2.73824 R3 1.83205 -0.00002 0.00000 -0.00001 -0.00001 1.83204 A1 1.79339 0.00020 0.00000 0.00083 0.00083 1.79422 A2 1.79339 0.00020 0.00000 0.00083 0.00083 1.79422 D1 -1.16937 -0.00900 0.00000 0.00000 -0.00000 -1.16937 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.001321 0.001800 YES RMS Displacement 0.000833 0.001200 YES Predicted change in Energy=-1.924093D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4489 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.7536 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.7536 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -67.0 -DE/DX = -0.009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00625148 RMS(Int)= 0.00004063 Iteration 2 RMS(Cart)= 0.00003085 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.274011 -0.182738 0.848599 2 8 0 0.339168 0.234766 0.224437 3 8 0 1.631603 -0.234766 0.681382 4 1 0 1.716210 0.182738 1.552249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969472 0.000000 3 O 1.913644 1.449016 0.000000 4 H 2.142352 1.913645 0.969473 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.9325726 26.4532247 25.5051545 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7775637427 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.50D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001079 -0.005873 -0.003025 Rot= 0.999999 0.000480 -0.000000 -0.001357 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.602528667 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000454366 -0.003998078 -0.003153180 2 8 0.000656211 0.005182415 0.003224318 3 8 -0.002536976 -0.005182606 0.002095525 4 1 0.002335131 0.003998270 -0.002166663 ------------------------------------------------------------------- Cartesian Forces: Max 0.005182606 RMS 0.003261367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009130616 RMS 0.003730172 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 295 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.90309516D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00083925 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83204 -0.00002 0.00000 -0.00001 -0.00001 1.83202 R2 2.73824 0.00018 0.00000 0.00028 0.00028 2.73852 R3 1.83204 -0.00002 0.00000 -0.00001 -0.00001 1.83202 A1 1.79422 0.00020 0.00000 0.00083 0.00083 1.79505 A2 1.79422 0.00020 0.00000 0.00083 0.00083 1.79505 D1 -1.15192 -0.00913 0.00000 0.00000 0.00000 -1.15192 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000153 0.000300 YES Maximum Displacement 0.001332 0.001800 YES RMS Displacement 0.000839 0.001200 YES Predicted change in Energy=-1.951548D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.449 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.8012 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.8012 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -66.0 -DE/DX = -0.0091 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00623662 RMS(Int)= 0.00004065 Iteration 2 RMS(Cart)= 0.00003106 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.272635 -0.180253 0.851370 2 8 0 0.338890 0.231891 0.222055 3 8 0 1.633316 -0.231892 0.679704 4 1 0 1.713398 0.180253 1.553539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969465 0.000000 3 O 1.914362 1.449164 0.000000 4 H 2.137131 1.914363 0.969466 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.9571929 26.4640683 25.4816520 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7741820013 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.49D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001063 -0.005930 -0.002981 Rot= 0.999999 0.000484 -0.000000 -0.001370 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.602368630 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000462694 -0.004081743 -0.003157658 2 8 0.000664946 0.005296610 0.003228987 3 8 -0.002546544 -0.005296612 0.002093609 4 1 0.002344292 0.004081745 -0.002164938 ------------------------------------------------------------------- Cartesian Forces: Max 0.005296612 RMS 0.003310760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009252216 RMS 0.003779835 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 296 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.95807360D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00084558 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83202 -0.00002 0.00000 -0.00002 -0.00002 1.83201 R2 2.73852 0.00019 0.00000 0.00029 0.00029 2.73882 R3 1.83202 -0.00002 0.00000 -0.00002 -0.00002 1.83201 A1 1.79505 0.00020 0.00000 0.00083 0.00083 1.79588 A2 1.79505 0.00020 0.00000 0.00083 0.00083 1.79588 D1 -1.13446 -0.00925 0.00000 0.00000 0.00000 -1.13446 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000155 0.000300 YES Maximum Displacement 0.001343 0.001800 YES RMS Displacement 0.000846 0.001200 YES Predicted change in Energy=-1.979037D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4492 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.8488 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.8488 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -65.0 -DE/DX = -0.0093 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00622145 RMS(Int)= 0.00004068 Iteration 2 RMS(Cart)= 0.00003128 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.271271 -0.177754 0.854101 2 8 0 0.338602 0.228989 0.219704 3 8 0 1.635018 -0.228989 0.678056 4 1 0 1.710620 0.177754 1.554806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969456 0.000000 3 O 1.915087 1.449319 0.000000 4 H 2.131963 1.915087 0.969457 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.9837780 26.4744909 25.4581025 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7706834835 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.49D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001048 -0.005987 -0.002936 Rot= 0.999999 0.000489 -0.000000 -0.001383 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.602206527 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000470409 -0.004163342 -0.003158808 2 8 0.000672746 0.005408218 0.003230130 3 8 -0.002553370 -0.005408031 0.002089565 4 1 0.002351033 0.004163155 -0.002160887 ------------------------------------------------------------------- Cartesian Forces: Max 0.005408218 RMS 0.003358191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009367934 RMS 0.003827097 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 297 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.01295764D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00085183 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83201 -0.00002 0.00000 -0.00002 -0.00002 1.83199 R2 2.73882 0.00019 0.00000 0.00031 0.00031 2.73912 R3 1.83201 -0.00002 0.00000 -0.00002 -0.00002 1.83199 A1 1.79588 0.00021 0.00000 0.00083 0.00083 1.79671 A2 1.79588 0.00021 0.00000 0.00083 0.00083 1.79671 D1 -1.11701 -0.00937 0.00000 0.00000 -0.00000 -1.11701 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000156 0.000300 YES Maximum Displacement 0.001355 0.001800 YES RMS Displacement 0.000852 0.001200 YES Predicted change in Energy=-2.006479D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9695 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4493 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.8964 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.8964 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -64.0 -DE/DX = -0.0094 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00620598 RMS(Int)= 0.00004070 Iteration 2 RMS(Cart)= 0.00003151 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.269921 -0.175242 0.856794 2 8 0 0.338304 0.226058 0.217383 3 8 0 1.636709 -0.226058 0.676438 4 1 0 1.707877 0.175242 1.556052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969446 0.000000 3 O 1.915816 1.449482 0.000000 4 H 2.126849 1.915815 0.969447 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0123438 26.4844915 25.4345169 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7670709253 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.49D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001032 -0.006043 -0.002891 Rot= 0.999999 0.000493 -0.000000 -0.001396 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.602042463 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000477624 -0.004242671 -0.003156613 2 8 0.000679688 0.005516970 0.003227855 3 8 -0.002557269 -0.005516640 0.002083395 4 1 0.002355205 0.004242341 -0.002154637 ------------------------------------------------------------------- Cartesian Forces: Max 0.005516970 RMS 0.003403564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009477537 RMS 0.003871864 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 298 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.06733233D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00085798 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83199 -0.00003 0.00000 -0.00002 -0.00002 1.83197 R2 2.73912 0.00019 0.00000 0.00032 0.00032 2.73944 R3 1.83199 -0.00003 0.00000 -0.00002 -0.00002 1.83197 A1 1.79671 0.00021 0.00000 0.00083 0.00083 1.79754 A2 1.79671 0.00021 0.00000 0.00083 0.00083 1.79754 D1 -1.09956 -0.00948 0.00000 0.00000 -0.00000 -1.09956 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000158 0.000300 YES Maximum Displacement 0.001366 0.001800 YES RMS Displacement 0.000858 0.001200 YES Predicted change in Energy=-2.033666D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4495 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.9441 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.944 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -63.0 -DE/DX = -0.0095 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00619022 RMS(Int)= 0.00004073 Iteration 2 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.268586 -0.172716 0.859447 2 8 0 0.337996 0.223099 0.215093 3 8 0 1.638388 -0.223099 0.674850 4 1 0 1.705171 0.172716 1.557276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969435 0.000000 3 O 1.916550 1.449651 0.000000 4 H 2.121792 1.916549 0.969435 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0429141 26.4940709 25.4109068 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7633479556 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.48D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001016 -0.006099 -0.002846 Rot= 0.999999 0.000498 -0.000000 -0.001409 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.601876546 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000484262 -0.004319549 -0.003151058 2 8 0.000685700 0.005622625 0.003222093 3 8 -0.002558260 -0.005622195 0.002075153 4 1 0.002356822 0.004319120 -0.002146188 ------------------------------------------------------------------- Cartesian Forces: Max 0.005622625 RMS 0.003446783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009580797 RMS 0.003914041 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 299 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.12104022D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00086399 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83197 -0.00003 0.00000 -0.00002 -0.00002 1.83194 R2 2.73944 0.00020 0.00000 0.00033 0.00033 2.73978 R3 1.83197 -0.00003 0.00000 -0.00003 -0.00003 1.83194 A1 1.79754 0.00021 0.00000 0.00083 0.00083 1.79838 A2 1.79754 0.00021 0.00000 0.00083 0.00083 1.79837 D1 -1.08210 -0.00958 0.00000 0.00000 0.00000 -1.08210 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.001377 0.001800 YES RMS Displacement 0.000864 0.001200 YES Predicted change in Energy=-2.060520D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4497 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 102.9917 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 102.9916 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -62.0 -DE/DX = -0.0096 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00617418 RMS(Int)= 0.00004075 Iteration 2 RMS(Cart)= 0.00003197 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.267266 -0.170176 0.862060 2 8 0 0.337680 0.220112 0.212835 3 8 0 1.640054 -0.220113 0.673293 4 1 0 1.702501 0.170177 1.558478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969421 0.000000 3 O 1.917288 1.449827 0.000000 4 H 2.116795 1.917287 0.969422 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0755156 26.5032296 25.3872841 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7595182760 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.48D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.001000 -0.006154 -0.002801 Rot= 0.999999 0.000503 -0.000000 -0.001422 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.601708889 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000490200 -0.004393828 -0.003142125 2 8 0.000690668 0.005724980 0.003212765 3 8 -0.002556417 -0.005724493 0.002064747 4 1 0.002355949 0.004393340 -0.002135387 ------------------------------------------------------------------- Cartesian Forces: Max 0.005724980 RMS 0.003487756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009677488 RMS 0.003953538 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 300 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.17358559D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00086987 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83194 -0.00003 0.00000 -0.00003 -0.00003 1.83191 R2 2.73978 0.00020 0.00000 0.00034 0.00034 2.74012 R3 1.83194 -0.00003 0.00000 -0.00003 -0.00003 1.83191 A1 1.79838 0.00021 0.00000 0.00083 0.00083 1.79921 A2 1.79837 0.00021 0.00000 0.00083 0.00083 1.79921 D1 -1.06465 -0.00968 0.00000 0.00000 0.00000 -1.06465 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000161 0.000300 YES Maximum Displacement 0.001388 0.001800 YES RMS Displacement 0.000870 0.001200 YES Predicted change in Energy=-2.086793D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4498 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.0394 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.0393 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -61.0 -DE/DX = -0.0097 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00615787 RMS(Int)= 0.00004078 Iteration 2 RMS(Cart)= 0.00003221 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.265962 -0.167624 0.864633 2 8 0 0.337354 0.217098 0.210608 3 8 0 1.641706 -0.217098 0.671766 4 1 0 1.699870 0.167624 1.559660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969407 0.000000 3 O 1.918031 1.450009 0.000000 4 H 2.111859 1.918029 0.969407 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.1101242 26.5119681 25.3636598 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7555846147 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.47D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000984 -0.006209 -0.002756 Rot= 0.999999 0.000507 0.000000 -0.001434 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.601539609 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000495608 -0.004465280 -0.003129838 2 8 0.000694724 0.005823732 0.003200063 3 8 -0.002551509 -0.005823244 0.002052308 4 1 0.002352393 0.004464791 -0.002122534 ------------------------------------------------------------------- Cartesian Forces: Max 0.005823732 RMS 0.003526385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009767387 RMS 0.003990261 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 301 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.22474382D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00087556 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83191 -0.00003 0.00000 -0.00003 -0.00003 1.83188 R2 2.74012 0.00021 0.00000 0.00036 0.00036 2.74048 R3 1.83191 -0.00003 0.00000 -0.00003 -0.00003 1.83188 A1 1.79921 0.00021 0.00000 0.00083 0.00083 1.80004 A2 1.79921 0.00021 0.00000 0.00083 0.00083 1.80004 D1 -1.04720 -0.00977 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.001398 0.001800 YES RMS Displacement 0.000876 0.001200 YES Predicted change in Energy=-2.112372D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.45 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.0871 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.0869 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -60.0 -DE/DX = -0.0098 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00614129 RMS(Int)= 0.00004080 Iteration 2 RMS(Cart)= 0.00003246 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.264675 -0.165058 0.867165 2 8 0 0.337020 0.214056 0.208414 3 8 0 1.643345 -0.214056 0.670268 4 1 0 1.697277 0.165059 1.560820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969391 0.000000 3 O 1.918778 1.450198 0.000000 4 H 2.106986 1.918776 0.969391 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.1467809 26.5202894 25.3400473 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7515520480 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.47D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000968 -0.006263 -0.002710 Rot= 0.999999 0.000511 -0.000000 -0.001447 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.601368826 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000500304 -0.004533765 -0.003114183 2 8 0.000697714 0.005918689 0.003183820 3 8 -0.002543698 -0.005918236 0.002037808 4 1 0.002346288 0.004533311 -0.002107445 ------------------------------------------------------------------- Cartesian Forces: Max 0.005918689 RMS 0.003562580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009850276 RMS 0.004024123 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 302 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.27420218D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00088107 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83188 -0.00003 0.00000 -0.00003 -0.00003 1.83185 R2 2.74048 0.00021 0.00000 0.00037 0.00037 2.74085 R3 1.83188 -0.00003 0.00000 -0.00003 -0.00003 1.83185 A1 1.80004 0.00021 0.00000 0.00083 0.00083 1.80087 A2 1.80004 0.00021 0.00000 0.00083 0.00083 1.80087 D1 -1.02974 -0.00985 0.00000 0.00000 0.00000 -1.02974 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000163 0.000300 YES Maximum Displacement 0.001408 0.001800 YES RMS Displacement 0.000881 0.001200 YES Predicted change in Energy=-2.137101D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4502 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.1347 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.1346 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -59.0 -DE/DX = -0.0099 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00612447 RMS(Int)= 0.00004083 Iteration 2 RMS(Cart)= 0.00003271 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.263405 -0.162480 0.869656 2 8 0 0.336679 0.210987 0.206251 3 8 0 1.644970 -0.210987 0.668801 4 1 0 1.694725 0.162481 1.561959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969373 0.000000 3 O 1.919529 1.450393 0.000000 4 H 2.102179 1.919527 0.969373 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.1854735 26.5281954 25.3164585 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7474241116 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.47D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000952 -0.006317 -0.002664 Rot= 0.999999 0.000516 0.000000 -0.001459 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.601196664 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000504329 -0.004599097 -0.003095197 2 8 0.000699663 0.006009600 0.003164142 3 8 -0.002532899 -0.006009226 0.002021251 4 1 0.002337566 0.004598723 -0.002090196 ------------------------------------------------------------------- Cartesian Forces: Max 0.006009600 RMS 0.003596249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009925945 RMS 0.004055038 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 303 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.32151466D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00088635 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83185 -0.00003 0.00000 -0.00004 -0.00004 1.83181 R2 2.74085 0.00021 0.00000 0.00038 0.00038 2.74122 R3 1.83185 -0.00003 0.00000 -0.00004 -0.00004 1.83181 A1 1.80087 0.00021 0.00000 0.00083 0.00083 1.80170 A2 1.80087 0.00021 0.00000 0.00083 0.00083 1.80170 D1 -1.01229 -0.00993 0.00000 0.00000 0.00000 -1.01229 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.001418 0.001800 YES RMS Displacement 0.000886 0.001200 YES Predicted change in Energy=-2.160757D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4504 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.1824 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.1822 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -58.0 -DE/DX = -0.0099 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00610740 RMS(Int)= 0.00004086 Iteration 2 RMS(Cart)= 0.00003296 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.262154 -0.159890 0.872104 2 8 0 0.336330 0.207890 0.204121 3 8 0 1.646580 -0.207891 0.667364 4 1 0 1.692212 0.159890 1.563077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969354 0.000000 3 O 1.920283 1.450593 0.000000 4 H 2.097439 1.920281 0.969354 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.2261940 26.5356890 25.2929060 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7432050212 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.46D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000936 -0.006370 -0.002618 Rot= 0.999999 0.000520 0.000000 -0.001471 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.601023251 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000507658 -0.004661117 -0.003072896 2 8 0.000700555 0.006096242 0.003141034 3 8 -0.002519131 -0.006095963 0.002002686 4 1 0.002326235 0.004660838 -0.002070824 ------------------------------------------------------------------- Cartesian Forces: Max 0.006096242 RMS 0.003627305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009994194 RMS 0.004082922 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 304 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.36623825D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00089137 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83181 -0.00004 0.00000 -0.00004 -0.00004 1.83178 R2 2.74122 0.00022 0.00000 0.00039 0.00039 2.74161 R3 1.83181 -0.00004 0.00000 -0.00004 -0.00004 1.83177 A1 1.80170 0.00021 0.00000 0.00083 0.00083 1.80253 A2 1.80170 0.00021 0.00000 0.00083 0.00083 1.80253 D1 -0.99484 -0.00999 0.00000 0.00000 0.00000 -0.99484 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.001427 0.001800 YES RMS Displacement 0.000891 0.001200 YES Predicted change in Energy=-2.183119D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4506 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9694 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.23 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.2299 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -57.0 -DE/DX = -0.01 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00609010 RMS(Int)= 0.00004088 Iteration 2 RMS(Cart)= 0.00003322 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.260922 -0.157287 0.874511 2 8 0 0.335975 0.204767 0.202024 3 8 0 1.648174 -0.204767 0.665956 4 1 0 1.689741 0.157287 1.564175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969334 0.000000 3 O 1.921041 1.450799 0.000000 4 H 2.092769 1.921039 0.969333 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.2689294 26.5427740 25.2694029 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7388992949 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.46D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000920 -0.006423 -0.002572 Rot= 0.999999 0.000525 0.000000 -0.001483 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.600848716 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000510301 -0.004719657 -0.003047317 2 8 0.000700385 0.006178387 0.003114542 3 8 -0.002502366 -0.006178215 0.001982145 4 1 0.002312281 0.004719485 -0.002049371 ------------------------------------------------------------------- Cartesian Forces: Max 0.006178387 RMS 0.003655661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010054828 RMS 0.004107698 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 305 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.40806242D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00089610 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83178 -0.00004 0.00000 -0.00004 -0.00004 1.83173 R2 2.74161 0.00022 0.00000 0.00040 0.00040 2.74201 R3 1.83177 -0.00004 0.00000 -0.00004 -0.00004 1.83173 A1 1.80253 0.00021 0.00000 0.00083 0.00083 1.80336 A2 1.80253 0.00021 0.00000 0.00083 0.00083 1.80336 D1 -0.97738 -0.01005 0.00000 0.00000 0.00000 -0.97738 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.001436 0.001800 YES RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-2.204031D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9693 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4508 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9693 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.2776 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.2775 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -56.0 -DE/DX = -0.0101 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00607258 RMS(Int)= 0.00004091 Iteration 2 RMS(Cart)= 0.00003347 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.259710 -0.154673 0.876876 2 8 0 0.335613 0.201617 0.199960 3 8 0 1.649753 -0.201617 0.664579 4 1 0 1.687313 0.154673 1.565252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969312 0.000000 3 O 1.921801 1.451010 0.000000 4 H 2.088169 1.921800 0.969312 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.3136566 26.5494540 25.2459618 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7345111930 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.45D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000904 -0.006474 -0.002526 Rot= 0.999999 0.000529 0.000000 -0.001495 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.600673196 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000512190 -0.004774556 -0.003018513 2 8 0.000699116 0.006255808 0.003084691 3 8 -0.002482671 -0.006255736 0.001959669 4 1 0.002295745 0.004774485 -0.002025847 ------------------------------------------------------------------- Cartesian Forces: Max 0.006255808 RMS 0.003681234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010107664 RMS 0.004129289 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 306 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.44639288D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090050 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83173 -0.00004 0.00000 -0.00004 -0.00004 1.83169 R2 2.74201 0.00022 0.00000 0.00041 0.00041 2.74242 R3 1.83173 -0.00004 0.00000 -0.00004 -0.00004 1.83169 A1 1.80336 0.00021 0.00000 0.00083 0.00083 1.80419 A2 1.80336 0.00021 0.00000 0.00083 0.00083 1.80419 D1 -0.95993 -0.01011 0.00000 0.00000 -0.00000 -0.95993 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000168 0.000300 YES Maximum Displacement 0.001445 0.001800 YES RMS Displacement 0.000900 0.001200 YES Predicted change in Energy=-2.223196D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9693 -DE/DX = 0.0 ! ! R2 R(2,3) 1.451 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9693 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.3252 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.3251 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -55.0 -DE/DX = -0.0101 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00605486 RMS(Int)= 0.00004093 Iteration 2 RMS(Cart)= 0.00003374 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.258518 -0.152046 0.879197 2 8 0 0.335245 0.198441 0.197930 3 8 0 1.651315 -0.198441 0.663231 4 1 0 1.684927 0.152046 1.566309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969289 0.000000 3 O 1.922564 1.451226 0.000000 4 H 2.083643 1.922564 0.969289 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.3603504 26.5557342 25.2225962 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7300456159 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.44D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000888 -0.006525 -0.002479 Rot= 0.999999 0.000533 0.000000 -0.001507 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.600496826 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000513329 -0.004825659 -0.002986535 2 8 0.000696738 0.006328289 0.003051538 3 8 -0.002460041 -0.006328298 0.001935295 4 1 0.002276633 0.004825667 -0.002000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.006328298 RMS 0.003703943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010152523 RMS 0.004147623 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 307 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.48091259D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090453 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83169 -0.00004 0.00000 -0.00005 -0.00005 1.83164 R2 2.74242 0.00022 0.00000 0.00042 0.00042 2.74284 R3 1.83169 -0.00004 0.00000 -0.00005 -0.00005 1.83164 A1 1.80419 0.00021 0.00000 0.00083 0.00083 1.80502 A2 1.80419 0.00021 0.00000 0.00083 0.00083 1.80502 D1 -0.94248 -0.01015 0.00000 0.00000 -0.00000 -0.94248 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000169 0.000300 YES Maximum Displacement 0.001453 0.001800 YES RMS Displacement 0.000904 0.001200 YES Predicted change in Energy=-2.240456D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9693 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4512 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9693 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.3727 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.3727 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -54.0 -DE/DX = -0.0102 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00603694 RMS(Int)= 0.00004096 Iteration 2 RMS(Cart)= 0.00003400 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.257347 -0.149408 0.881476 2 8 0 0.334872 0.195238 0.195933 3 8 0 1.652860 -0.195238 0.661912 4 1 0 1.682584 0.149408 1.567345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969265 0.000000 3 O 1.923330 1.451447 0.000000 4 H 2.079192 1.923330 0.969265 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.4089733 26.5616190 25.1993191 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7255070848 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.44D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000871 -0.006575 -0.002433 Rot= 0.999999 0.000537 0.000000 -0.001519 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.600319748 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000513760 -0.004872802 -0.002951431 2 8 0.000693300 0.006395600 0.003015167 3 8 -0.002434471 -0.006395664 0.001909092 4 1 0.002254930 0.004872866 -0.001972828 ------------------------------------------------------------------- Cartesian Forces: Max 0.006395664 RMS 0.003723709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010189237 RMS 0.004162631 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 308 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.51102220D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090815 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83164 -0.00004 0.00000 -0.00005 -0.00005 1.83160 R2 2.74284 0.00023 0.00000 0.00043 0.00043 2.74326 R3 1.83164 -0.00004 0.00000 -0.00005 -0.00005 1.83160 A1 1.80502 0.00021 0.00000 0.00083 0.00083 1.80585 A2 1.80502 0.00021 0.00000 0.00083 0.00083 1.80585 D1 -0.92502 -0.01019 0.00000 0.00000 0.00000 -0.92502 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.001460 0.001800 YES RMS Displacement 0.000908 0.001200 YES Predicted change in Energy=-2.255511D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9693 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4514 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9693 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.4201 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.4202 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -53.0 -DE/DX = -0.0102 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00601885 RMS(Int)= 0.00004099 Iteration 2 RMS(Cart)= 0.00003427 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.256198 -0.146759 0.883711 2 8 0 0.334494 0.192010 0.193970 3 8 0 1.654387 -0.192010 0.660623 4 1 0 1.680285 0.146759 1.568362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969239 0.000000 3 O 1.924097 1.451672 0.000000 4 H 2.074817 1.924098 0.969239 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.4594883 26.5671145 25.1761442 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7209008347 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.43D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000855 -0.006624 -0.002386 Rot= 0.999999 0.000541 0.000000 -0.001530 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.600142104 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000513361 -0.004915842 -0.002913277 2 8 0.000688704 0.006457540 0.002975567 3 8 -0.002406093 -0.006457612 0.001881091 4 1 0.002230750 0.004915914 -0.001943380 ------------------------------------------------------------------- Cartesian Forces: Max 0.006457612 RMS 0.003740455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010217641 RMS 0.004174244 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 309 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.53639118D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091131 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83160 -0.00004 0.00000 -0.00005 -0.00005 1.83155 R2 2.74326 0.00023 0.00000 0.00043 0.00043 2.74369 R3 1.83160 -0.00004 0.00000 -0.00005 -0.00005 1.83155 A1 1.80585 0.00021 0.00000 0.00083 0.00083 1.80668 A2 1.80585 0.00021 0.00000 0.00083 0.00083 1.80668 D1 -0.90757 -0.01022 0.00000 0.00000 0.00000 -0.90757 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000171 0.000300 YES Maximum Displacement 0.001466 0.001800 YES RMS Displacement 0.000911 0.001200 YES Predicted change in Energy=-2.268196D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9692 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4517 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9692 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.4676 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.4676 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -52.0 -DE/DX = -0.0102 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00600059 RMS(Int)= 0.00004101 Iteration 2 RMS(Cart)= 0.00003454 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.255071 -0.144099 0.885903 2 8 0 0.334112 0.188756 0.192042 3 8 0 1.655896 -0.188756 0.659363 4 1 0 1.678031 0.144099 1.569358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969213 0.000000 3 O 1.924866 1.451901 0.000000 4 H 2.070520 1.924867 0.969213 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.5118382 26.5722263 25.1530846 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7162314933 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.43D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000838 -0.006673 -0.002340 Rot= 0.999999 0.000545 0.000000 -0.001541 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.599964040 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000512287 -0.004954605 -0.002872136 2 8 0.000683086 0.006513861 0.002932926 3 8 -0.002374804 -0.006513915 0.001851382 4 1 0.002204006 0.004954659 -0.001912173 ------------------------------------------------------------------- Cartesian Forces: Max 0.006513915 RMS 0.003754107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010237579 RMS 0.004182401 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 310 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.55649449D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091398 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83155 -0.00004 0.00000 -0.00005 -0.00005 1.83149 R2 2.74369 0.00023 0.00000 0.00044 0.00044 2.74413 R3 1.83155 -0.00004 0.00000 -0.00005 -0.00005 1.83150 A1 1.80668 0.00021 0.00000 0.00082 0.00082 1.80750 A2 1.80668 0.00021 0.00000 0.00082 0.00082 1.80750 D1 -0.89012 -0.01024 0.00000 0.00000 0.00000 -0.89012 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000171 0.000300 YES Maximum Displacement 0.001472 0.001800 YES RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-2.278247D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9692 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4519 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9692 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.5149 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.515 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -51.0 -DE/DX = -0.0102 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00598219 RMS(Int)= 0.00004104 Iteration 2 RMS(Cart)= 0.00003481 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.253967 -0.141429 0.888051 2 8 0 0.333726 0.185477 0.190148 3 8 0 1.657386 -0.185477 0.658133 4 1 0 1.675822 0.141429 1.570335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969185 0.000000 3 O 1.925636 1.452134 0.000000 4 H 2.066302 1.925637 0.969185 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.5659803 26.5769616 25.1301545 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7115047844 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.42D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000822 -0.006720 -0.002293 Rot= 0.999999 0.000549 -0.000000 -0.001552 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.599785705 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000510334 -0.004988965 -0.002828081 2 8 0.000676291 0.006564387 0.002887151 3 8 -0.002340861 -0.006564368 0.001819985 4 1 0.002174903 0.004988946 -0.001879056 ------------------------------------------------------------------- Cartesian Forces: Max 0.006564387 RMS 0.003764594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010248907 RMS 0.004187040 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 311 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.57098434D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091612 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83149 -0.00004 0.00000 -0.00005 -0.00005 1.83144 R2 2.74413 0.00023 0.00000 0.00045 0.00045 2.74458 R3 1.83150 -0.00004 0.00000 -0.00005 -0.00005 1.83144 A1 1.80750 0.00021 0.00000 0.00082 0.00082 1.80832 A2 1.80750 0.00021 0.00000 0.00082 0.00082 1.80832 D1 -0.87266 -0.01025 0.00000 0.00000 -0.00000 -0.87266 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000172 0.000300 YES Maximum Displacement 0.001477 0.001800 YES RMS Displacement 0.000916 0.001200 YES Predicted change in Energy=-2.285492D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9692 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4521 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9692 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.5621 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.5622 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -50.0 -DE/DX = -0.0102 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00596365 RMS(Int)= 0.00004107 Iteration 2 RMS(Cart)= 0.00003508 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.252885 -0.138748 0.890155 2 8 0 0.333337 0.182173 0.188288 3 8 0 1.658858 -0.182173 0.656931 4 1 0 1.673659 0.138748 1.571292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969157 0.000000 3 O 1.926406 1.452370 0.000000 4 H 2.062165 1.926408 0.969157 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.6218323 26.5813265 25.1073668 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7067252890 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.41D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000806 -0.006767 -0.002246 Rot= 0.999999 0.000553 0.000000 -0.001563 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.599607250 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000507735 -0.005018735 -0.002781206 2 8 0.000668514 0.006608855 0.002838541 3 8 -0.002304084 -0.006608753 0.001787016 4 1 0.002143305 0.005018633 -0.001844350 ------------------------------------------------------------------- Cartesian Forces: Max 0.006608855 RMS 0.003771844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010251485 RMS 0.004188106 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 312 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.57952928D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091768 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83144 -0.00005 0.00000 -0.00006 -0.00006 1.83138 R2 2.74458 0.00023 0.00000 0.00045 0.00045 2.74503 R3 1.83144 -0.00005 0.00000 -0.00006 -0.00006 1.83139 A1 1.80832 0.00021 0.00000 0.00082 0.00082 1.80914 A2 1.80832 0.00021 0.00000 0.00082 0.00082 1.80914 D1 -0.85521 -0.01025 0.00000 0.00000 -0.00000 -0.85521 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000172 0.000300 YES Maximum Displacement 0.001481 0.001800 YES RMS Displacement 0.000918 0.001200 YES Predicted change in Energy=-2.289765D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9692 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4524 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9692 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.6092 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.6093 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -49.0 -DE/DX = -0.0103 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00594500 RMS(Int)= 0.00004109 Iteration 2 RMS(Cart)= 0.00003535 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.251828 -0.136057 0.892215 2 8 0 0.332946 0.178844 0.186464 3 8 0 1.660309 -0.178844 0.655758 4 1 0 1.671542 0.136057 1.572230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969127 0.000000 3 O 1.927177 1.452609 0.000000 4 H 2.058110 1.927179 0.969128 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.6793500 26.5853297 25.0847362 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7018992475 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.41D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000789 -0.006812 -0.002199 Rot= 0.999999 0.000556 -0.000000 -0.001574 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.599428828 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000504237 -0.005043810 -0.002731588 2 8 0.000659572 0.006647112 0.002786948 3 8 -0.002264817 -0.006646885 0.001752491 4 1 0.002109482 0.005043582 -0.001807851 ------------------------------------------------------------------- Cartesian Forces: Max 0.006647112 RMS 0.003775797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010245193 RMS 0.004185549 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 313 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.58181634D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091866 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83138 -0.00005 0.00000 -0.00006 -0.00006 1.83133 R2 2.74503 0.00023 0.00000 0.00046 0.00046 2.74549 R3 1.83139 -0.00005 0.00000 -0.00006 -0.00006 1.83133 A1 1.80914 0.00021 0.00000 0.00082 0.00082 1.80996 A2 1.80914 0.00021 0.00000 0.00082 0.00082 1.80996 D1 -0.83776 -0.01025 0.00000 0.00000 -0.00000 -0.83776 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.001484 0.001800 YES RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-2.290908D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9691 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4526 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9691 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.6562 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.6563 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -48.0 -DE/DX = -0.0102 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00592625 RMS(Int)= 0.00004112 Iteration 2 RMS(Cart)= 0.00003562 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.250794 -0.133355 0.894230 2 8 0 0.332551 0.175492 0.184675 3 8 0 1.661740 -0.175492 0.654614 4 1 0 1.669471 0.133355 1.573147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969097 0.000000 3 O 1.927947 1.452851 0.000000 4 H 2.054138 1.927949 0.969097 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7384370 26.5889781 25.0622756 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6970314188 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.40D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000773 -0.006857 -0.002152 Rot= 0.999999 0.000560 0.000000 -0.001584 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.599250594 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000500105 -0.005064004 -0.002679343 2 8 0.000649682 0.006678903 0.002732728 3 8 -0.002222868 -0.006678566 0.001716524 4 1 0.002073292 0.005063667 -0.001769909 ------------------------------------------------------------------- Cartesian Forces: Max 0.006678903 RMS 0.003776390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010229919 RMS 0.004179322 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 314 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.57766019D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091902 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83133 -0.00005 0.00000 -0.00006 -0.00006 1.83127 R2 2.74549 0.00024 0.00000 0.00046 0.00046 2.74595 R3 1.83133 -0.00005 0.00000 -0.00006 -0.00006 1.83127 A1 1.80996 0.00021 0.00000 0.00081 0.00081 1.81077 A2 1.80996 0.00021 0.00000 0.00081 0.00081 1.81077 D1 -0.82030 -0.01023 0.00000 0.00000 -0.00000 -0.82030 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.001485 0.001800 YES RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-2.288830D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9691 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4529 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9691 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.7029 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.7031 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -47.0 -DE/DX = -0.0102 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00590742 RMS(Int)= 0.00004115 Iteration 2 RMS(Cart)= 0.00003589 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.249785 -0.130645 0.896201 2 8 0 0.332156 0.172116 0.182921 3 8 0 1.663150 -0.172116 0.653499 4 1 0 1.667447 0.130645 1.574046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969066 0.000000 3 O 1.928716 1.453095 0.000000 4 H 2.050250 1.928718 0.969066 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.7990408 26.5922812 25.0400002 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6921283103 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.39D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000757 -0.006901 -0.002105 Rot= 0.999999 0.000563 -0.000000 -0.001594 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.599072705 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000495096 -0.005079221 -0.002624566 2 8 0.000638673 0.006704085 0.002675757 3 8 -0.002178590 -0.006703626 0.001679164 4 1 0.002035013 0.005078762 -0.001730355 ------------------------------------------------------------------- Cartesian Forces: Max 0.006704085 RMS 0.003773570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010205566 RMS 0.004169387 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 315 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.56685850D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091874 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83127 -0.00005 0.00000 -0.00006 -0.00006 1.83121 R2 2.74595 0.00024 0.00000 0.00047 0.00047 2.74642 R3 1.83127 -0.00005 0.00000 -0.00006 -0.00006 1.83121 A1 1.81077 0.00021 0.00000 0.00081 0.00081 1.81158 A2 1.81077 0.00021 0.00000 0.00081 0.00081 1.81158 D1 -0.80285 -0.01021 0.00000 0.00000 0.00000 -0.80285 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.001487 0.001800 YES RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-2.283429D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9691 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4531 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9691 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.7495 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.7497 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -46.0 -DE/DX = -0.0102 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00588853 RMS(Int)= 0.00004117 Iteration 2 RMS(Cart)= 0.00003617 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.248800 -0.127925 0.898128 2 8 0 0.331759 0.168717 0.181202 3 8 0 1.664539 -0.168717 0.652412 4 1 0 1.665471 0.127925 1.574925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969034 0.000000 3 O 1.929483 1.453342 0.000000 4 H 2.046447 1.929485 0.969034 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8610680 26.5952474 25.0179231 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6871952018 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.38D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000740 -0.006943 -0.002058 Rot= 0.999999 0.000567 0.000000 -0.001604 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.598895319 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000489439 -0.005089303 -0.002567380 2 8 0.000626741 0.006722437 0.002616363 3 8 -0.002131857 -0.006721896 0.001640492 4 1 0.001994555 0.005088761 -0.001689475 ------------------------------------------------------------------- Cartesian Forces: Max 0.006722437 RMS 0.003767286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010172051 RMS 0.004155710 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 316 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.54921545D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091780 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83121 -0.00005 0.00000 -0.00006 -0.00006 1.83115 R2 2.74642 0.00024 0.00000 0.00047 0.00047 2.74689 R3 1.83121 -0.00005 0.00000 -0.00006 -0.00006 1.83115 A1 1.81158 0.00021 0.00000 0.00081 0.00081 1.81239 A2 1.81158 0.00021 0.00000 0.00080 0.00080 1.81239 D1 -0.78540 -0.01017 0.00000 0.00000 0.00000 -0.78540 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.001486 0.001800 YES RMS Displacement 0.000918 0.001200 YES Predicted change in Energy=-2.274608D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.969 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4533 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.7959 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.796 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -45.0 -DE/DX = -0.0102 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00586960 RMS(Int)= 0.00004120 Iteration 2 RMS(Cart)= 0.00003644 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.247840 -0.125195 0.900009 2 8 0 0.331362 0.165295 0.179520 3 8 0 1.665906 -0.165296 0.651353 4 1 0 1.663541 0.125195 1.575785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.969001 0.000000 3 O 1.930248 1.453590 0.000000 4 H 2.042730 1.930250 0.969002 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.9244502 26.5978868 24.9960594 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6822386453 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.38D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000724 -0.006985 -0.002010 Rot= 0.999999 0.000570 -0.000000 -0.001613 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.598718597 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000482985 -0.005094151 -0.002507899 2 8 0.000613789 0.006733819 0.002554518 3 8 -0.002082942 -0.006733216 0.001600604 4 1 0.001952138 0.005093548 -0.001647222 ------------------------------------------------------------------- Cartesian Forces: Max 0.006733819 RMS 0.003757493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010129303 RMS 0.004138261 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 317 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.52469956D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091618 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83115 -0.00005 0.00000 -0.00006 -0.00006 1.83108 R2 2.74689 0.00024 0.00000 0.00047 0.00047 2.74736 R3 1.83115 -0.00005 0.00000 -0.00006 -0.00006 1.83109 A1 1.81239 0.00021 0.00000 0.00080 0.00080 1.81319 A2 1.81239 0.00021 0.00000 0.00080 0.00080 1.81319 D1 -0.76794 -0.01013 0.00000 0.00000 0.00000 -0.76794 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000172 0.000300 YES Maximum Displacement 0.001485 0.001800 YES RMS Displacement 0.000916 0.001200 YES Predicted change in Energy=-2.262350D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.969 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4536 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.8421 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.8421 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -44.0 -DE/DX = -0.0101 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00585063 RMS(Int)= 0.00004122 Iteration 2 RMS(Cart)= 0.00003671 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.246905 -0.122457 0.901846 2 8 0 0.330964 0.161851 0.177874 3 8 0 1.667250 -0.161852 0.650322 4 1 0 1.661660 0.122457 1.576625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968968 0.000000 3 O 1.931011 1.453840 0.000000 4 H 2.039100 1.931012 0.968969 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.9891016 26.6002088 24.9744228 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6772644752 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.37D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000707 -0.007025 -0.001963 Rot= 0.999999 0.000574 -0.000000 -0.001623 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.598542700 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000475828 -0.005093647 -0.002446262 2 8 0.000599914 0.006738057 0.002490455 3 8 -0.002031878 -0.006737439 0.001559550 4 1 0.001907792 0.005093029 -0.001603743 ------------------------------------------------------------------- Cartesian Forces: Max 0.006738057 RMS 0.003744150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010077265 RMS 0.004117017 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 318 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.49305252D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091387 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83108 -0.00005 0.00000 -0.00006 -0.00006 1.83102 R2 2.74736 0.00024 0.00000 0.00047 0.00047 2.74783 R3 1.83109 -0.00005 0.00000 -0.00006 -0.00006 1.83102 A1 1.81319 0.00021 0.00000 0.00080 0.00080 1.81398 A2 1.81319 0.00021 0.00000 0.00079 0.00079 1.81398 D1 -0.75049 -0.01008 0.00000 0.00000 0.00000 -0.75049 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000172 0.000300 YES Maximum Displacement 0.001483 0.001800 YES RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-2.246526D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.969 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4538 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 103.8879 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.888 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -43.0 -DE/DX = -0.0101 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00583167 RMS(Int)= 0.00004125 Iteration 2 RMS(Cart)= 0.00003698 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.245995 -0.119711 0.903637 2 8 0 0.330567 0.158386 0.176263 3 8 0 1.668571 -0.158386 0.649319 4 1 0 1.659826 0.119711 1.577447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968934 0.000000 3 O 1.931770 1.454091 0.000000 4 H 2.035558 1.931771 0.968935 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.0549415 26.6022245 24.9530283 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6722793280 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.36D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000691 -0.007064 -0.001916 Rot= 0.999999 0.000577 -0.000000 -0.001632 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.598367789 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000468027 -0.005087697 -0.002382570 2 8 0.000585181 0.006735021 0.002424282 3 8 -0.001978759 -0.006734436 0.001517435 4 1 0.001861605 0.005087112 -0.001559147 ------------------------------------------------------------------- Cartesian Forces: Max 0.006735021 RMS 0.003727224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010015892 RMS 0.004091959 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 319 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.45428426D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091084 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83102 -0.00005 0.00000 -0.00006 -0.00006 1.83096 R2 2.74783 0.00024 0.00000 0.00048 0.00048 2.74831 R3 1.83102 -0.00005 0.00000 -0.00006 -0.00006 1.83096 A1 1.81398 0.00021 0.00000 0.00079 0.00079 1.81477 A2 1.81398 0.00021 0.00000 0.00079 0.00079 1.81477 D1 -0.73304 -0.01002 0.00000 0.00000 -0.00000 -0.73304 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000171 0.000300 YES Maximum Displacement 0.001479 0.001800 YES RMS Displacement 0.000911 0.001200 YES Predicted change in Energy=-2.227142D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4541 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9689 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 103.9335 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.9335 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -42.0 -DE/DX = -0.01 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00581271 RMS(Int)= 0.00004128 Iteration 2 RMS(Cart)= 0.00003725 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.245111 -0.116956 0.905384 2 8 0 0.330171 0.154898 0.174690 3 8 0 1.669868 -0.154899 0.648344 4 1 0 1.658040 0.116956 1.578249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968900 0.000000 3 O 1.932525 1.454342 0.000000 4 H 2.032104 1.932526 0.968900 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.1218723 26.6039439 24.9318895 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6672891498 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.35D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000674 -0.007103 -0.001869 Rot= 0.999998 0.000580 -0.000000 -0.001641 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.598194027 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000459450 -0.005076216 -0.002317014 2 8 0.000569523 0.006724575 0.002356118 3 8 -0.001923846 -0.006724056 0.001474337 4 1 0.001813773 0.005075697 -0.001513442 ------------------------------------------------------------------- Cartesian Forces: Max 0.006724575 RMS 0.003706682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009945153 RMS 0.004063076 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 320 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.40828105D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090707 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83096 -0.00005 0.00000 -0.00007 -0.00007 1.83089 R2 2.74831 0.00024 0.00000 0.00048 0.00048 2.74878 R3 1.83096 -0.00005 0.00000 -0.00007 -0.00007 1.83089 A1 1.81477 0.00021 0.00000 0.00078 0.00078 1.81555 A2 1.81477 0.00021 0.00000 0.00078 0.00078 1.81555 D1 -0.71558 -0.00995 0.00000 0.00000 0.00000 -0.71558 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000171 0.000300 YES Maximum Displacement 0.001474 0.001800 YES RMS Displacement 0.000907 0.001200 YES Predicted change in Energy=-2.204141D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.4543 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9689 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 103.9787 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 103.9788 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -41.0 -DE/DX = -0.0099 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00579380 RMS(Int)= 0.00004130 Iteration 2 RMS(Cart)= 0.00003751 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.244252 -0.114193 0.907085 2 8 0 0.329776 0.151390 0.173152 3 8 0 1.671142 -0.151390 0.647397 4 1 0 1.656303 0.114193 1.579033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968866 0.000000 3 O 1.933276 1.454594 0.000000 4 H 2.028740 1.933276 0.968866 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.1898133 26.6053789 24.9110217 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6623008557 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.34D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000657 -0.007140 -0.001822 Rot= 0.999998 0.000583 0.000000 -0.001649 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.598021576 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000450363 -0.005059129 -0.002249668 2 8 0.000553158 0.006706614 0.002286195 3 8 -0.001867056 -0.006706212 0.001430315 4 1 0.001764261 0.005058727 -0.001466842 ------------------------------------------------------------------- Cartesian Forces: Max 0.006706614 RMS 0.003682502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009865031 RMS 0.004030358 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 321 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.35493591D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090255 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83089 -0.00005 0.00000 -0.00007 -0.00007 1.83082 R2 2.74878 0.00024 0.00000 0.00048 0.00048 2.74926 R3 1.83089 -0.00005 0.00000 -0.00007 -0.00007 1.83082 A1 1.81555 0.00020 0.00000 0.00078 0.00078 1.81633 A2 1.81555 0.00020 0.00000 0.00078 0.00078 1.81633 D1 -0.69813 -0.00987 0.00000 0.00000 0.00000 -0.69813 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.001468 0.001800 YES RMS Displacement 0.000902 0.001200 YES Predicted change in Energy=-2.177468D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.4546 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9689 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 104.0236 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 104.0236 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -40.0 -DE/DX = -0.0099 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00577493 RMS(Int)= 0.00004133 Iteration 2 RMS(Cart)= 0.00003778 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.243420 -0.111422 0.908741 2 8 0 0.329384 0.147862 0.171652 3 8 0 1.672390 -0.147862 0.646476 4 1 0 1.654614 0.111422 1.579797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968831 0.000000 3 O 1.934022 1.454846 0.000000 4 H 2.025466 1.934021 0.968830 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.2586458 26.6065401 24.8904382 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6573202652 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.33D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000641 -0.007176 -0.001775 Rot= 0.999998 0.000586 -0.000000 -0.001658 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.597850600 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000440504 -0.005036376 -0.002180758 2 8 0.000535930 0.006681032 0.002214560 3 8 -0.001808792 -0.006680753 0.001385504 4 1 0.001713365 0.005036097 -0.001419306 ------------------------------------------------------------------- Cartesian Forces: Max 0.006681032 RMS 0.003654662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009775519 RMS 0.003993805 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 322 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.29434060D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00089725 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83082 -0.00005 0.00000 -0.00007 -0.00007 1.83076 R2 2.74926 0.00024 0.00000 0.00048 0.00048 2.74974 R3 1.83082 -0.00005 0.00000 -0.00007 -0.00007 1.83076 A1 1.81633 0.00020 0.00000 0.00077 0.00077 1.81710 A2 1.81633 0.00020 0.00000 0.00077 0.00077 1.81710 D1 -0.68068 -0.00978 0.00000 0.00000 -0.00000 -0.68068 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000169 0.000300 YES Maximum Displacement 0.001461 0.001800 YES RMS Displacement 0.000897 0.001200 YES Predicted change in Energy=-2.147170D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9688 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.4548 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9688 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 104.0681 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 104.0681 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -39.0 -DE/DX = -0.0098 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00575614 RMS(Int)= 0.00004135 Iteration 2 RMS(Cart)= 0.00003804 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.242613 -0.108644 0.910352 2 8 0 0.328994 0.144314 0.170188 3 8 0 1.673614 -0.144314 0.645583 4 1 0 1.652974 0.108644 1.580543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968795 0.000000 3 O 1.934761 1.455098 0.000000 4 H 2.022281 1.934761 0.968795 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.3282860 26.6074399 24.8701539 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6523544321 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.32D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000624 -0.007211 -0.001728 Rot= 0.999998 0.000589 0.000000 -0.001666 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.597681262 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000430226 -0.005007902 -0.002110353 2 8 0.000518125 0.006647751 0.002141508 3 8 -0.001748899 -0.006647627 0.001339925 4 1 0.001661000 0.005007778 -0.001371080 ------------------------------------------------------------------- Cartesian Forces: Max 0.006647751 RMS 0.003623149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009676626 RMS 0.003953419 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 323 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.22630434D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00089115 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83076 -0.00005 0.00000 -0.00007 -0.00007 1.83069 R2 2.74974 0.00023 0.00000 0.00047 0.00047 2.75021 R3 1.83076 -0.00005 0.00000 -0.00007 -0.00007 1.83069 A1 1.81710 0.00020 0.00000 0.00076 0.00076 1.81786 A2 1.81710 0.00020 0.00000 0.00076 0.00076 1.81786 D1 -0.66323 -0.00968 0.00000 0.00000 -0.00000 -0.66323 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.001452 0.001800 YES RMS Displacement 0.000891 0.001200 YES Predicted change in Energy=-2.113152D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9688 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.4551 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9688 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 104.1122 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 104.1122 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -38.0 -DE/DX = -0.0097 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00573745 RMS(Int)= 0.00004138 Iteration 2 RMS(Cart)= 0.00003830 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.241832 -0.105858 0.911918 2 8 0 0.328607 0.140746 0.168762 3 8 0 1.674811 -0.140746 0.644717 4 1 0 1.651383 0.105858 1.581270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968760 0.000000 3 O 1.935494 1.455348 0.000000 4 H 2.019188 1.935493 0.968759 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.3985982 26.6080895 24.8501823 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6474090904 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.31D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000608 -0.007245 -0.001681 Rot= 0.999998 0.000592 -0.000000 -0.001673 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.597513725 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000419226 -0.004973669 -0.002038695 2 8 0.000499559 0.006606689 0.002067061 3 8 -0.001687837 -0.006606698 0.001293749 4 1 0.001607504 0.004973678 -0.001322115 ------------------------------------------------------------------- Cartesian Forces: Max 0.006606698 RMS 0.003587950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009568367 RMS 0.003909206 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 324 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.15108417D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00088424 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83069 -0.00005 0.00000 -0.00007 -0.00007 1.83062 R2 2.75021 0.00023 0.00000 0.00047 0.00047 2.75068 R3 1.83069 -0.00005 0.00000 -0.00007 -0.00007 1.83062 A1 1.81786 0.00020 0.00000 0.00075 0.00075 1.81862 A2 1.81786 0.00020 0.00000 0.00075 0.00075 1.81862 D1 -0.64577 -0.00957 0.00000 0.00000 -0.00000 -0.64577 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.001443 0.001800 YES RMS Displacement 0.000884 0.001200 YES Predicted change in Energy=-2.075542D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9688 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.4553 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9688 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 104.1559 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 104.1558 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -37.0 -DE/DX = -0.0096 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00571887 RMS(Int)= 0.00004140 Iteration 2 RMS(Cart)= 0.00003856 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.241078 -0.103065 0.913438 2 8 0 0.328223 0.137160 0.167372 3 8 0 1.675983 -0.137160 0.643877 4 1 0 1.649840 0.103065 1.581979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968724 0.000000 3 O 1.936220 1.455598 0.000000 4 H 2.016186 1.936219 0.968724 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.4694903 26.6085016 24.8305379 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6424912829 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.30D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000591 -0.007278 -0.001634 Rot= 0.999998 0.000594 0.000000 -0.001681 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.597348151 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000407866 -0.004933632 -0.001965867 2 8 0.000480525 0.006557784 0.001991544 3 8 -0.001625447 -0.006557933 0.001246992 4 1 0.001552788 0.004933781 -0.001272668 ------------------------------------------------------------------- Cartesian Forces: Max 0.006557933 RMS 0.003549061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009450772 RMS 0.003861179 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 325 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.06856576D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00087648 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83062 -0.00005 0.00000 -0.00007 -0.00007 1.83056 R2 2.75068 0.00023 0.00000 0.00047 0.00047 2.75115 R3 1.83062 -0.00005 0.00000 -0.00007 -0.00007 1.83055 A1 1.81862 0.00020 0.00000 0.00074 0.00074 1.81936 A2 1.81862 0.00020 0.00000 0.00074 0.00074 1.81936 D1 -0.62832 -0.00945 0.00000 0.00000 -0.00000 -0.62832 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000164 0.000300 YES Maximum Displacement 0.001431 0.001800 YES RMS Displacement 0.000876 0.001200 YES Predicted change in Energy=-2.034283D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9687 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.4556 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9687 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 104.199 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 104.199 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -36.0 -DE/DX = -0.0095 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00570044 RMS(Int)= 0.00004142 Iteration 2 RMS(Cart)= 0.00003881 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.240349 -0.100266 0.914914 2 8 0 0.327844 0.133555 0.166020 3 8 0 1.677128 -0.133555 0.643064 4 1 0 1.648346 0.100266 1.582668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968688 0.000000 3 O 1.936938 1.455846 0.000000 4 H 2.013275 1.936937 0.968688 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.5408219 26.6086877 24.8112338 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6376067916 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.29D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000575 -0.007309 -0.001587 Rot= 0.999998 0.000597 -0.000000 -0.001688 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.597184703 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000395884 -0.004887773 -0.001892097 2 8 0.000460879 0.006500981 0.001914974 3 8 -0.001562175 -0.006501230 0.001199823 4 1 0.001497180 0.004888022 -0.001222700 ------------------------------------------------------------------- Cartesian Forces: Max 0.006501230 RMS 0.003506478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009323876 RMS 0.003809352 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 326 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.97899225D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00086786 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83056 -0.00005 0.00000 -0.00007 -0.00007 1.83049 R2 2.75115 0.00023 0.00000 0.00047 0.00047 2.75162 R3 1.83055 -0.00005 0.00000 -0.00007 -0.00007 1.83049 A1 1.81936 0.00019 0.00000 0.00073 0.00073 1.82010 A2 1.81936 0.00019 0.00000 0.00074 0.00074 1.82010 D1 -0.61087 -0.00932 0.00000 0.00000 -0.00000 -0.61087 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000163 0.000300 YES Maximum Displacement 0.001418 0.001800 YES RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-1.989496D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9687 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.4558 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9687 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 104.2417 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 104.2417 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -35.0 -DE/DX = -0.0093 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00568216 RMS(Int)= 0.00004145 Iteration 2 RMS(Cart)= 0.00003906 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.239646 -0.097460 0.916344 2 8 0 0.327469 0.129933 0.164705 3 8 0 1.678246 -0.129933 0.642278 4 1 0 1.646901 0.097460 1.583339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968653 0.000000 3 O 1.937647 1.456092 0.000000 4 H 2.010456 1.937647 0.968652 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.6124846 26.6086610 24.7922841 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6327624862 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.28D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000558 -0.007340 -0.001540 Rot= 0.999998 0.000599 0.000000 -0.001695 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.597023541 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000383565 -0.004836056 -0.001817505 2 8 0.000440849 0.006436230 0.001837671 3 8 -0.001497928 -0.006436564 0.001152281 4 1 0.001440644 0.004836391 -0.001172447 ------------------------------------------------------------------- Cartesian Forces: Max 0.006436564 RMS 0.003460202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009187724 RMS 0.003753742 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 327 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.88250074D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00085836 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83049 -0.00005 0.00000 -0.00007 -0.00007 1.83042 R2 2.75162 0.00023 0.00000 0.00046 0.00046 2.75208 R3 1.83049 -0.00005 0.00000 -0.00007 -0.00007 1.83042 A1 1.82010 0.00019 0.00000 0.00073 0.00073 1.82082 A2 1.82010 0.00019 0.00000 0.00073 0.00073 1.82082 D1 -0.59341 -0.00919 0.00000 0.00000 0.00000 -0.59341 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000161 0.000300 YES Maximum Displacement 0.001404 0.001800 YES RMS Displacement 0.000858 0.001200 YES Predicted change in Energy=-1.941250D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9687 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.4561 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9687 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 104.2838 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 104.2838 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -34.0 -DE/DX = -0.0092 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00566407 RMS(Int)= 0.00004147 Iteration 2 RMS(Cart)= 0.00003931 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.238970 -0.094648 0.917730 2 8 0 0.327099 0.126293 0.163428 3 8 0 1.679336 -0.126293 0.641517 4 1 0 1.645503 0.094648 1.583992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968617 0.000000 3 O 1.938348 1.456336 0.000000 4 H 2.007729 1.938348 0.968617 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.6843414 26.6084331 24.7737017 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6279642462 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.27D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000542 -0.007369 -0.001493 Rot= 0.999998 0.000602 -0.000000 -0.001702 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.596864826 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000370773 -0.004778476 -0.001742282 2 8 0.000420398 0.006363494 0.001759692 3 8 -0.001433062 -0.006363871 0.001104512 4 1 0.001383437 0.004778853 -0.001121922 ------------------------------------------------------------------- Cartesian Forces: Max 0.006363871 RMS 0.003410238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009042366 RMS 0.003694371 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 328 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.77922064D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00084797 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83042 -0.00005 0.00000 -0.00007 -0.00007 1.83035 R2 2.75208 0.00022 0.00000 0.00046 0.00046 2.75253 R3 1.83042 -0.00005 0.00000 -0.00007 -0.00007 1.83035 A1 1.82082 0.00019 0.00000 0.00071 0.00071 1.82153 A2 1.82082 0.00019 0.00000 0.00071 0.00071 1.82154 D1 -0.57596 -0.00904 0.00000 0.00000 0.00000 -0.57596 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.001388 0.001800 YES RMS Displacement 0.000848 0.001200 YES Predicted change in Energy=-1.889610D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9686 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.4563 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9686 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.3253 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 104.3253 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -33.0 -DE/DX = -0.009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00564618 RMS(Int)= 0.00004149 Iteration 2 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.238319 -0.091830 0.919070 2 8 0 0.326734 0.122637 0.162189 3 8 0 1.680399 -0.122637 0.640782 4 1 0 1.644155 0.091830 1.584625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968581 0.000000 3 O 1.939038 1.456578 0.000000 4 H 2.005094 1.939039 0.968581 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.7562670 26.6080173 24.7555003 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6232187412 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.26D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000525 -0.007397 -0.001446 Rot= 0.999998 0.000604 0.000000 -0.001709 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.596708717 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000357636 -0.004715011 -0.001666594 2 8 0.000399635 0.006282743 0.001681290 3 8 -0.001367627 -0.006283134 0.001056580 4 1 0.001325629 0.004715402 -0.001071276 ------------------------------------------------------------------- Cartesian Forces: Max 0.006283134 RMS 0.003356592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008887859 RMS 0.003631261 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 329 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.66953825D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00083667 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83035 -0.00005 0.00000 -0.00007 -0.00007 1.83029 R2 2.75253 0.00022 0.00000 0.00045 0.00045 2.75298 R3 1.83035 -0.00005 0.00000 -0.00007 -0.00007 1.83029 A1 1.82153 0.00019 0.00000 0.00070 0.00070 1.82224 A2 1.82154 0.00019 0.00000 0.00070 0.00070 1.82224 D1 -0.55851 -0.00889 0.00000 0.00000 -0.00000 -0.55851 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000156 0.000300 YES Maximum Displacement 0.001371 0.001800 YES RMS Displacement 0.000837 0.001200 YES Predicted change in Energy=-1.834769D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9686 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4566 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9686 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.3663 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 104.3663 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -32.0 -DE/DX = -0.0089 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00562853 RMS(Int)= 0.00004152 Iteration 2 RMS(Cart)= 0.00003979 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.237693 -0.089006 0.920366 2 8 0 0.326375 0.118965 0.160987 3 8 0 1.681433 -0.118965 0.640073 4 1 0 1.642854 0.089006 1.585240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968546 0.000000 3 O 1.939718 1.456816 0.000000 4 H 2.002550 1.939719 0.968546 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.8281248 26.6074256 24.7376924 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6185318479 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.25D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000509 -0.007424 -0.001400 Rot= 0.999998 0.000606 0.000000 -0.001715 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.596555373 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000344180 -0.004645659 -0.001590606 2 8 0.000378641 0.006193952 0.001602621 3 8 -0.001301835 -0.006194323 0.001008607 4 1 0.001267374 0.004646030 -0.001020622 ------------------------------------------------------------------- Cartesian Forces: Max 0.006194323 RMS 0.003299276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008724267 RMS 0.003564439 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 330 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.55359469D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00082444 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83029 -0.00005 0.00000 -0.00007 -0.00007 1.83022 R2 2.75298 0.00022 0.00000 0.00044 0.00044 2.75343 R3 1.83029 -0.00005 0.00000 -0.00007 -0.00007 1.83022 A1 1.82224 0.00018 0.00000 0.00069 0.00069 1.82293 A2 1.82224 0.00018 0.00000 0.00069 0.00069 1.82293 D1 -0.54105 -0.00872 0.00000 0.00000 -0.00000 -0.54105 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000154 0.000300 YES Maximum Displacement 0.001352 0.001800 YES RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-1.776797D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9685 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4568 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9685 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.4065 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 104.4066 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -31.0 -DE/DX = -0.0087 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00561112 RMS(Int)= 0.00004154 Iteration 2 RMS(Cart)= 0.00004002 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.237094 -0.086177 0.921617 2 8 0 0.326023 0.115277 0.159824 3 8 0 1.682438 -0.115277 0.639389 4 1 0 1.641602 0.086177 1.585837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968511 0.000000 3 O 1.940387 1.457052 0.000000 4 H 2.000098 1.940388 0.968512 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.8997824 26.6066712 24.7202914 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6139101336 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.24D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000493 -0.007450 -0.001353 Rot= 0.999998 0.000608 0.000000 -0.001721 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.596404951 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000330430 -0.004570416 -0.001514501 2 8 0.000357456 0.006097113 0.001523863 3 8 -0.001235846 -0.006097438 0.000960688 4 1 0.001208821 0.004570741 -0.000970050 ------------------------------------------------------------------- Cartesian Forces: Max 0.006097438 RMS 0.003238302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008551662 RMS 0.003493934 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 331 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.43192748D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00081128 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83022 -0.00005 0.00000 -0.00007 -0.00007 1.83016 R2 2.75343 0.00021 0.00000 0.00044 0.00044 2.75387 R3 1.83022 -0.00005 0.00000 -0.00006 -0.00006 1.83016 A1 1.82293 0.00018 0.00000 0.00068 0.00068 1.82361 A2 1.82293 0.00018 0.00000 0.00068 0.00068 1.82361 D1 -0.52360 -0.00855 0.00000 0.00000 0.00000 -0.52360 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.001331 0.001800 YES RMS Displacement 0.000811 0.001200 YES Predicted change in Energy=-1.715964D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9685 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4571 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9685 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.4461 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 104.4462 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -30.0 -DE/DX = -0.0086 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00559398 RMS(Int)= 0.00004156 Iteration 2 RMS(Cart)= 0.00004025 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.236520 -0.083342 0.922824 2 8 0 0.325678 0.111574 0.158698 3 8 0 1.683414 -0.111574 0.638731 4 1 0 1.640397 0.083342 1.586415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968477 0.000000 3 O 1.941044 1.457284 0.000000 4 H 1.997737 1.941046 0.968477 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.9711018 26.6057662 24.7033091 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6093593998 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.23D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000476 -0.007475 -0.001307 Rot= 0.999998 0.000610 0.000000 -0.001727 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.596257608 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000316423 -0.004489294 -0.001438455 2 8 0.000336164 0.005992220 0.001445208 3 8 -0.001169857 -0.005992473 0.000912917 4 1 0.001150116 0.004489547 -0.000919671 ------------------------------------------------------------------- Cartesian Forces: Max 0.005992473 RMS 0.003173690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008370124 RMS 0.003419778 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 332 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.30479227D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00079718 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83016 -0.00005 0.00000 -0.00006 -0.00006 1.83009 R2 2.75387 0.00021 0.00000 0.00043 0.00043 2.75430 R3 1.83016 -0.00005 0.00000 -0.00006 -0.00006 1.83009 A1 1.82361 0.00018 0.00000 0.00067 0.00067 1.82427 A2 1.82361 0.00018 0.00000 0.00067 0.00067 1.82428 D1 -0.50615 -0.00837 0.00000 0.00000 0.00000 -0.50615 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.000797 0.001200 YES Predicted change in Energy=-1.652396D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9685 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4573 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9685 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.485 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 104.4851 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -29.0 -DE/DX = -0.0084 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00557715 RMS(Int)= 0.00004158 Iteration 2 RMS(Cart)= 0.00004047 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.235971 -0.080503 0.923986 2 8 0 0.325339 0.107857 0.157610 3 8 0 1.684361 -0.107857 0.638097 4 1 0 1.639240 0.080503 1.586974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968443 0.000000 3 O 1.941689 1.457511 0.000000 4 H 1.995467 1.941691 0.968443 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.0419515 26.6047240 24.6867585 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6048861609 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.22D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000460 -0.007499 -0.001260 Rot= 0.999998 0.000612 0.000000 -0.001732 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.596113497 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000302275 -0.004402302 -0.001362623 2 8 0.000314880 0.005879288 0.001366860 3 8 -0.001103964 -0.005879459 0.000865396 4 1 0.001091358 0.004402474 -0.000869633 ------------------------------------------------------------------- Cartesian Forces: Max 0.005879459 RMS 0.003105461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008179741 RMS 0.003342009 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 333 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.17274044D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00078214 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83009 -0.00005 0.00000 -0.00006 -0.00006 1.83003 R2 2.75430 0.00021 0.00000 0.00042 0.00042 2.75472 R3 1.83009 -0.00005 0.00000 -0.00006 -0.00006 1.83003 A1 1.82427 0.00017 0.00000 0.00065 0.00065 1.82492 A2 1.82428 0.00017 0.00000 0.00065 0.00065 1.82493 D1 -0.48869 -0.00818 0.00000 0.00000 -0.00000 -0.48869 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.001285 0.001800 YES RMS Displacement 0.000782 0.001200 YES Predicted change in Energy=-1.586370D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9684 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4575 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9684 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.5231 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 104.5233 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -28.0 -DE/DX = -0.0082 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00556062 RMS(Int)= 0.00004160 Iteration 2 RMS(Cart)= 0.00004068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.235447 -0.077659 0.925104 2 8 0 0.325009 0.104126 0.156560 3 8 0 1.685277 -0.104126 0.637488 4 1 0 1.638129 0.077659 1.587514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968409 0.000000 3 O 1.942320 1.457735 0.000000 4 H 1.993288 1.942322 0.968410 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.1121881 26.6035565 24.6706513 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6004960855 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.21D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000444 -0.007521 -0.001214 Rot= 0.999998 0.000614 -0.000000 -0.001737 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.595972773 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000287893 -0.004309470 -0.001287219 2 8 0.000293592 0.005758335 0.001288953 3 8 -0.001038478 -0.005758411 0.000818232 4 1 0.001032779 0.004309546 -0.000819966 ------------------------------------------------------------------- Cartesian Forces: Max 0.005758411 RMS 0.003033642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007980610 RMS 0.003260664 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 334 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.03623548D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00076616 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83003 -0.00005 0.00000 -0.00006 -0.00006 1.82997 R2 2.75472 0.00020 0.00000 0.00041 0.00041 2.75513 R3 1.83003 -0.00005 0.00000 -0.00006 -0.00006 1.82997 A1 1.82492 0.00017 0.00000 0.00064 0.00064 1.82556 A2 1.82493 0.00017 0.00000 0.00064 0.00064 1.82556 D1 -0.47124 -0.00798 0.00000 0.00000 0.00000 -0.47124 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.001260 0.001800 YES RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-1.518118D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9684 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4577 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9684 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.5605 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 104.5606 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -27.0 -DE/DX = -0.008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00554444 RMS(Int)= 0.00004162 Iteration 2 RMS(Cart)= 0.00004089 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.234948 -0.074810 0.926178 2 8 0 0.324687 0.100382 0.155549 3 8 0 1.686164 -0.100382 0.636904 4 1 0 1.637066 0.074810 1.588036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968377 0.000000 3 O 1.942937 1.457954 0.000000 4 H 1.991200 1.942939 0.968377 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.1816852 26.6022770 24.6549997 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5961956018 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.20D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000428 -0.007543 -0.001168 Rot= 0.999998 0.000616 0.000000 -0.001742 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.595835586 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000273448 -0.004210827 -0.001212391 2 8 0.000272445 0.005629402 0.001211741 3 8 -0.000973441 -0.005629383 0.000771504 4 1 0.000974445 0.004210808 -0.000770855 ------------------------------------------------------------------- Cartesian Forces: Max 0.005629402 RMS 0.002958263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007772838 RMS 0.003175788 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 335 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.89589038D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074924 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82997 -0.00004 0.00000 -0.00006 -0.00006 1.82991 R2 2.75513 0.00020 0.00000 0.00040 0.00040 2.75554 R3 1.82997 -0.00004 0.00000 -0.00006 -0.00006 1.82991 A1 1.82556 0.00016 0.00000 0.00062 0.00062 1.82618 A2 1.82556 0.00016 0.00000 0.00062 0.00062 1.82619 D1 -0.45379 -0.00777 0.00000 0.00000 0.00000 -0.45379 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.001233 0.001800 YES RMS Displacement 0.000749 0.001200 YES Predicted change in Energy=-1.447945D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9684 -DE/DX = 0.0 ! ! R2 R(2,3) 1.458 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9684 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.5969 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 104.5971 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -26.0 -DE/DX = -0.0078 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00552862 RMS(Int)= 0.00004164 Iteration 2 RMS(Cart)= 0.00004110 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.234474 -0.071956 0.927208 2 8 0 0.324373 0.096625 0.154575 3 8 0 1.687020 -0.096625 0.636344 4 1 0 1.636050 0.071956 1.588539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968345 0.000000 3 O 1.943540 1.458168 0.000000 4 H 1.989202 1.943542 0.968345 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.2503043 26.6008974 24.6398150 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5919902642 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.18D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000412 -0.007563 -0.001122 Rot= 0.999998 0.000618 -0.000000 -0.001747 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.595702085 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000258912 -0.004106420 -0.001138321 2 8 0.000251486 0.005492536 0.001135360 3 8 -0.000909128 -0.005492422 0.000725322 4 1 0.000916554 0.004106306 -0.000722362 ------------------------------------------------------------------- Cartesian Forces: Max 0.005492536 RMS 0.002879361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007556540 RMS 0.003087429 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 336 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.75212141D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073139 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82991 -0.00004 0.00000 -0.00006 -0.00006 1.82985 R2 2.75554 0.00019 0.00000 0.00039 0.00039 2.75593 R3 1.82991 -0.00004 0.00000 -0.00006 -0.00006 1.82985 A1 1.82618 0.00016 0.00000 0.00061 0.00061 1.82679 A2 1.82619 0.00016 0.00000 0.00061 0.00061 1.82679 D1 -0.43633 -0.00756 0.00000 0.00000 0.00000 -0.43633 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.001204 0.001800 YES RMS Displacement 0.000731 0.001200 YES Predicted change in Energy=-1.376061D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9683 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4582 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9683 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.6326 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 104.6327 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -25.0 -DE/DX = -0.0076 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00551318 RMS(Int)= 0.00004166 Iteration 2 RMS(Cart)= 0.00004130 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.234023 -0.069099 0.928195 2 8 0 0.324068 0.092856 0.153640 3 8 0 1.687845 -0.092856 0.635809 4 1 0 1.635079 0.069099 1.589023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968313 0.000000 3 O 1.944127 1.458377 0.000000 4 H 1.987294 1.944129 0.968314 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.3179145 26.5994307 24.6251090 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5878863113 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.17D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000395 -0.007582 -0.001076 Rot= 0.999998 0.000619 0.000000 -0.001751 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.595572419 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000244360 -0.003996297 -0.001065184 2 8 0.000230789 0.005347804 0.001060022 3 8 -0.000845661 -0.005347608 0.000679770 4 1 0.000859232 0.003996101 -0.000674608 ------------------------------------------------------------------- Cartesian Forces: Max 0.005347804 RMS 0.002796977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007331843 RMS 0.002995637 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 337 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.60567870D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071262 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82985 -0.00004 0.00000 -0.00006 -0.00006 1.82979 R2 2.75593 0.00019 0.00000 0.00038 0.00038 2.75632 R3 1.82985 -0.00004 0.00000 -0.00006 -0.00006 1.82979 A1 1.82679 0.00016 0.00000 0.00059 0.00059 1.82738 A2 1.82679 0.00016 0.00000 0.00059 0.00059 1.82738 D1 -0.41888 -0.00733 0.00000 0.00000 -0.00000 -0.41888 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.001174 0.001800 YES RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-1.302839D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9683 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4584 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9683 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.6673 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 104.6675 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -24.0 -DE/DX = -0.0073 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00549815 RMS(Int)= 0.00004168 Iteration 2 RMS(Cart)= 0.00004149 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.233597 -0.066238 0.929138 2 8 0 0.323772 0.089076 0.152743 3 8 0 1.688639 -0.089076 0.635297 4 1 0 1.634155 0.066238 1.589488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968283 0.000000 3 O 1.944699 1.458580 0.000000 4 H 1.985474 1.944701 0.968283 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.3843799 26.5978886 24.6108922 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5838891093 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.16D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000379 -0.007601 -0.001030 Rot= 0.999998 0.000621 0.000000 -0.001756 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.595446732 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000229833 -0.003880525 -0.000993149 2 8 0.000210445 0.005195283 0.000985904 3 8 -0.000783245 -0.005195017 0.000634944 4 1 0.000802633 0.003880260 -0.000627699 ------------------------------------------------------------------- Cartesian Forces: Max 0.005195283 RMS 0.002711156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007098882 RMS 0.002900468 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 338 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.45702907D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069292 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82979 -0.00004 0.00000 -0.00006 -0.00006 1.82973 R2 2.75632 0.00018 0.00000 0.00037 0.00037 2.75669 R3 1.82979 -0.00004 0.00000 -0.00006 -0.00006 1.82973 A1 1.82738 0.00015 0.00000 0.00057 0.00057 1.82795 A2 1.82738 0.00015 0.00000 0.00057 0.00057 1.82795 D1 -0.40143 -0.00710 0.00000 0.00000 -0.00000 -0.40143 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.001142 0.001800 YES RMS Displacement 0.000693 0.001200 YES Predicted change in Energy=-1.228515D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9683 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4586 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9683 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.7011 -DE/DX = 0.0002 ! ! A2 A(2,3,4) 104.7012 -DE/DX = 0.0002 ! ! D1 D(1,2,3,4) -23.0 -DE/DX = -0.0071 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00548354 RMS(Int)= 0.00004169 Iteration 2 RMS(Cart)= 0.00004168 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.233194 -0.063373 0.930038 2 8 0 0.323486 0.085284 0.151885 3 8 0 1.689401 -0.085284 0.634809 4 1 0 1.633276 0.063373 1.589935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968253 0.000000 3 O 1.945253 1.458778 0.000000 4 H 1.983744 1.945255 0.968253 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.4495685 26.5962837 24.5971759 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5800045577 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.15D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000363 -0.007618 -0.000985 Rot= 0.999998 0.000622 0.000000 -0.001760 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.595325167 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000215380 -0.003759178 -0.000922389 2 8 0.000190521 0.005035069 0.000913194 3 8 -0.000722044 -0.005034753 0.000590933 4 1 0.000746902 0.003758862 -0.000581738 ------------------------------------------------------------------- Cartesian Forces: Max 0.005035069 RMS 0.002621948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006857804 RMS 0.002801982 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 339 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.30687840D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00067232 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82973 -0.00004 0.00000 -0.00005 -0.00005 1.82968 R2 2.75669 0.00018 0.00000 0.00036 0.00036 2.75705 R3 1.82973 -0.00004 0.00000 -0.00005 -0.00005 1.82968 A1 1.82795 0.00015 0.00000 0.00055 0.00055 1.82851 A2 1.82795 0.00015 0.00000 0.00055 0.00055 1.82851 D1 -0.38397 -0.00686 0.00000 0.00000 -0.00000 -0.38397 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.001109 0.001800 YES RMS Displacement 0.000672 0.001200 YES Predicted change in Energy=-1.153439D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9683 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4588 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9683 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.7339 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 104.734 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -22.0 -DE/DX = -0.0069 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00546938 RMS(Int)= 0.00004171 Iteration 2 RMS(Cart)= 0.00004186 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.232815 -0.060505 0.930895 2 8 0 0.323210 0.081482 0.151064 3 8 0 1.690131 -0.081482 0.634345 4 1 0 1.632442 0.060505 1.590363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968224 0.000000 3 O 1.945791 1.458969 0.000000 4 H 1.982101 1.945793 0.968224 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.5133464 26.5946278 24.5839703 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5762380496 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.14D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000347 -0.007634 -0.000939 Rot= 0.999998 0.000623 0.000000 -0.001763 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.595207865 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000201045 -0.003632342 -0.000853074 2 8 0.000171097 0.004867274 0.000842073 3 8 -0.000662236 -0.004866927 0.000547830 4 1 0.000692185 0.003631995 -0.000536829 ------------------------------------------------------------------- Cartesian Forces: Max 0.004867274 RMS 0.002529412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006608770 RMS 0.002700244 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 340 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.15584644D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065081 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82968 -0.00004 0.00000 -0.00005 -0.00005 1.82963 R2 2.75705 0.00017 0.00000 0.00035 0.00035 2.75740 R3 1.82968 -0.00004 0.00000 -0.00005 -0.00005 1.82963 A1 1.82851 0.00014 0.00000 0.00054 0.00054 1.82904 A2 1.82851 0.00014 0.00000 0.00054 0.00054 1.82904 D1 -0.36652 -0.00661 0.00000 0.00000 0.00000 -0.36652 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.001074 0.001800 YES RMS Displacement 0.000651 0.001200 YES Predicted change in Energy=-1.077923D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9682 -DE/DX = 0.0 ! ! R2 R(2,3) 1.459 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9682 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.7657 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 104.7658 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -21.0 -DE/DX = -0.0066 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00545568 RMS(Int)= 0.00004173 Iteration 2 RMS(Cart)= 0.00004203 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.232458 -0.057633 0.931708 2 8 0 0.322944 0.077670 0.150283 3 8 0 1.690829 -0.077670 0.633904 4 1 0 1.631653 0.057633 1.590772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968197 0.000000 3 O 1.946310 1.459154 0.000000 4 H 1.980546 1.946312 0.968197 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.5755806 26.5929326 24.5712857 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5725949393 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.13D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000331 -0.007649 -0.000894 Rot= 0.999998 0.000625 0.000000 -0.001767 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.595094962 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000186878 -0.003500115 -0.000785376 2 8 0.000152247 0.004692028 0.000772725 3 8 -0.000603994 -0.004691668 0.000505727 4 1 0.000638624 0.003499755 -0.000493076 ------------------------------------------------------------------- Cartesian Forces: Max 0.004692028 RMS 0.002433610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006351949 RMS 0.002595325 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 341 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.00458969D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062840 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82963 -0.00004 0.00000 -0.00005 -0.00005 1.82958 R2 2.75740 0.00016 0.00000 0.00034 0.00034 2.75774 R3 1.82963 -0.00004 0.00000 -0.00005 -0.00005 1.82958 A1 1.82904 0.00014 0.00000 0.00052 0.00052 1.82956 A2 1.82904 0.00014 0.00000 0.00052 0.00052 1.82956 D1 -0.34907 -0.00635 0.00000 0.00000 -0.00000 -0.34907 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.001038 0.001800 YES RMS Displacement 0.000628 0.001200 YES Predicted change in Energy=-1.002295D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9682 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4592 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9682 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.7964 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 104.7965 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -20.0 -DE/DX = -0.0064 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00544248 RMS(Int)= 0.00004174 Iteration 2 RMS(Cart)= 0.00004219 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.232124 -0.054759 0.932480 2 8 0 0.322689 0.073849 0.149539 3 8 0 1.691495 -0.073849 0.633486 4 1 0 1.630909 0.054758 1.591162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968170 0.000000 3 O 1.946811 1.459332 0.000000 4 H 1.979078 1.946813 0.968170 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.6361393 26.5912096 24.5591319 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5690804526 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.12D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000315 -0.007664 -0.000849 Rot= 0.999998 0.000626 0.000000 -0.001770 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594986593 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000172922 -0.003362607 -0.000719464 2 8 0.000134049 0.004509476 0.000705331 3 8 -0.000547487 -0.004509122 0.000464717 4 1 0.000586360 0.003362254 -0.000450584 ------------------------------------------------------------------- Cartesian Forces: Max 0.004509476 RMS 0.002334612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006087528 RMS 0.002487300 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 342 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.85377040D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060511 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82958 -0.00004 0.00000 -0.00005 -0.00005 1.82953 R2 2.75774 0.00016 0.00000 0.00032 0.00032 2.75806 R3 1.82958 -0.00004 0.00000 -0.00005 -0.00005 1.82953 A1 1.82956 0.00013 0.00000 0.00050 0.00050 1.83006 A2 1.82956 0.00013 0.00000 0.00050 0.00050 1.83006 D1 -0.33161 -0.00609 0.00000 0.00000 -0.00000 -0.33161 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-9.268852D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9682 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4593 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9682 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.826 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 104.8262 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -19.0 -DE/DX = -0.0061 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00542977 RMS(Int)= 0.00004176 Iteration 2 RMS(Cart)= 0.00004235 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.231812 -0.051881 0.933209 2 8 0 0.322444 0.070019 0.148834 3 8 0 1.692129 -0.070019 0.633091 4 1 0 1.630208 0.051881 1.591533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968144 0.000000 3 O 1.947293 1.459504 0.000000 4 H 1.977695 1.947294 0.968144 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.6948922 26.5894701 24.5475184 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5656996948 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.11D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000299 -0.007677 -0.000803 Rot= 0.999998 0.000627 0.000000 -0.001773 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594882888 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000159185 -0.003219945 -0.000655521 2 8 0.000116541 0.004319783 0.000640062 3 8 -0.000492912 -0.004319448 0.000424903 4 1 0.000535556 0.003219610 -0.000409444 ------------------------------------------------------------------- Cartesian Forces: Max 0.004319783 RMS 0.002232494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005815707 RMS 0.002376250 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 343 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.70414995D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058094 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82953 -0.00003 0.00000 -0.00005 -0.00005 1.82948 R2 2.75806 0.00015 0.00000 0.00031 0.00031 2.75837 R3 1.82953 -0.00003 0.00000 -0.00005 -0.00005 1.82948 A1 1.83006 0.00013 0.00000 0.00048 0.00048 1.83053 A2 1.83006 0.00013 0.00000 0.00048 0.00048 1.83054 D1 -0.31416 -0.00582 0.00000 0.00000 -0.00000 -0.31416 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.000961 0.001800 YES RMS Displacement 0.000581 0.001200 YES Predicted change in Energy=-8.520750D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9681 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4595 -DE/DX = 0.0002 ! ! R3 R(3,4) 0.9681 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.8545 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 104.8547 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -18.0 -DE/DX = -0.0058 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00541759 RMS(Int)= 0.00004177 Iteration 2 RMS(Cart)= 0.00004250 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.231523 -0.049001 0.933895 2 8 0 0.322211 0.066180 0.148167 3 8 0 1.692729 -0.066180 0.632720 4 1 0 1.629552 0.049001 1.591884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968120 0.000000 3 O 1.947754 1.459668 0.000000 4 H 1.976399 1.947756 0.968119 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.7517205 26.5877251 24.5364543 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5624577177 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.10D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000283 -0.007689 -0.000759 Rot= 0.999998 0.000628 0.000000 -0.001776 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594783976 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000145867 -0.003072259 -0.000593648 2 8 0.000099933 0.004123138 0.000577125 3 8 -0.000440316 -0.004122846 0.000386331 4 1 0.000486251 0.003071967 -0.000369808 ------------------------------------------------------------------- Cartesian Forces: Max 0.004123138 RMS 0.002127341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005536703 RMS 0.002262265 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 344 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.55608561D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055587 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82948 -0.00003 0.00000 -0.00004 -0.00004 1.82944 R2 2.75837 0.00014 0.00000 0.00030 0.00030 2.75867 R3 1.82948 -0.00003 0.00000 -0.00004 -0.00004 1.82944 A1 1.83053 0.00012 0.00000 0.00046 0.00046 1.83099 A2 1.83054 0.00012 0.00000 0.00046 0.00046 1.83099 D1 -0.29671 -0.00554 0.00000 0.00000 0.00000 -0.29671 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.000920 0.001800 YES RMS Displacement 0.000556 0.001200 YES Predicted change in Energy=-7.780428D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9681 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4597 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9681 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.8818 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 104.882 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -17.0 -DE/DX = -0.0055 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00540596 RMS(Int)= 0.00004178 Iteration 2 RMS(Cart)= 0.00004265 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.231254 -0.046118 0.934540 2 8 0 0.321989 0.062334 0.147539 3 8 0 1.693296 -0.062334 0.632370 4 1 0 1.628938 0.046118 1.592217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968096 0.000000 3 O 1.948195 1.459824 0.000000 4 H 1.975186 1.948197 0.968096 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.8064715 26.5859855 24.5259486 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5593591424 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.09D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000268 -0.007701 -0.000713 Rot= 0.999998 0.000629 -0.000000 -0.001779 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594689980 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000132738 -0.002919707 -0.000534115 2 8 0.000084069 0.003919739 0.000516610 3 8 -0.000390081 -0.003919494 0.000349181 4 1 0.000438750 0.002919461 -0.000331676 ------------------------------------------------------------------- Cartesian Forces: Max 0.003919739 RMS 0.002019245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005250749 RMS 0.002145440 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 345 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.41077107D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052996 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82944 -0.00003 0.00000 -0.00004 -0.00004 1.82940 R2 2.75867 0.00014 0.00000 0.00028 0.00028 2.75895 R3 1.82944 -0.00003 0.00000 -0.00004 -0.00004 1.82939 A1 1.83099 0.00011 0.00000 0.00043 0.00043 1.83142 A2 1.83099 0.00011 0.00000 0.00043 0.00043 1.83143 D1 -0.27925 -0.00525 0.00000 0.00000 -0.00000 -0.27925 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.000877 0.001800 YES RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-7.053855D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9681 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4598 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9681 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.908 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 104.9081 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -16.0 -DE/DX = -0.0053 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00539488 RMS(Int)= 0.00004180 Iteration 2 RMS(Cart)= 0.00004278 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.231007 -0.043233 0.935143 2 8 0 0.321779 0.058481 0.146949 3 8 0 1.693831 -0.058481 0.632044 4 1 0 1.628366 0.043233 1.592531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968074 0.000000 3 O 1.948615 1.459973 0.000000 4 H 1.974058 1.948617 0.968074 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.8590521 26.5842615 24.5160100 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5564089966 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.08D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000252 -0.007712 -0.000669 Rot= 0.999998 0.000630 0.000000 -0.001781 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594601019 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000120124 -0.002762448 -0.000476990 2 8 0.000069238 0.003709818 0.000458807 3 8 -0.000342111 -0.003709638 0.000313452 4 1 0.000392997 0.002762268 -0.000295269 ------------------------------------------------------------------- Cartesian Forces: Max 0.003709818 RMS 0.001908306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004958099 RMS 0.002025878 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 346 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.26854214D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050317 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82940 -0.00003 0.00000 -0.00004 -0.00004 1.82936 R2 2.75895 0.00013 0.00000 0.00027 0.00027 2.75922 R3 1.82939 -0.00003 0.00000 -0.00004 -0.00004 1.82935 A1 1.83142 0.00011 0.00000 0.00041 0.00041 1.83184 A2 1.83143 0.00011 0.00000 0.00041 0.00041 1.83184 D1 -0.26180 -0.00496 0.00000 0.00000 0.00000 -0.26180 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.000833 0.001800 YES RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-6.342711D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9681 -DE/DX = 0.0 ! ! R2 R(2,3) 1.46 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9681 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.9329 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 104.9331 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -15.0 -DE/DX = -0.005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00538438 RMS(Int)= 0.00004181 Iteration 2 RMS(Cart)= 0.00004291 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.230780 -0.040346 0.935705 2 8 0 0.321581 0.054621 0.146398 3 8 0 1.694331 -0.054621 0.631739 4 1 0 1.627837 0.040346 1.592825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968053 0.000000 3 O 1.949014 1.460114 0.000000 4 H 1.973012 1.949015 0.968053 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.9093243 26.5825632 24.5066462 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5536115297 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000236 -0.007721 -0.000624 Rot= 0.999998 0.000631 -0.000000 -0.001783 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594517208 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000107847 -0.002600673 -0.000422476 2 8 0.000055356 0.003493620 0.000403745 3 8 -0.000296779 -0.003493506 0.000279300 4 1 0.000349270 0.002600559 -0.000260569 ------------------------------------------------------------------- Cartesian Forces: Max 0.003493620 RMS 0.001794634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004659024 RMS 0.001903690 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 347 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.13025350D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047554 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82936 -0.00003 0.00000 -0.00004 -0.00004 1.82932 R2 2.75922 0.00012 0.00000 0.00025 0.00025 2.75947 R3 1.82935 -0.00003 0.00000 -0.00004 -0.00004 1.82932 A1 1.83184 0.00010 0.00000 0.00039 0.00039 1.83223 A2 1.83184 0.00010 0.00000 0.00039 0.00039 1.83223 D1 -0.24435 -0.00466 0.00000 0.00000 -0.00000 -0.24435 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.000788 0.001800 YES RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-5.651268D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9681 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4601 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9681 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.9565 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 104.9567 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -14.0 -DE/DX = -0.0047 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00537448 RMS(Int)= 0.00004182 Iteration 2 RMS(Cart)= 0.00004303 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.230574 -0.037457 0.936225 2 8 0 0.321395 0.050755 0.145885 3 8 0 1.694799 -0.050755 0.631457 4 1 0 1.627349 0.037457 1.593100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968033 0.000000 3 O 1.949390 1.460247 0.000000 4 H 1.972049 1.949392 0.968033 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.9571784 26.5809005 24.4978655 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5509714331 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000220 -0.007730 -0.000580 Rot= 0.999998 0.000631 -0.000000 -0.001786 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594438657 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000096102 -0.002434573 -0.000370706 2 8 0.000042582 0.003271417 0.000351696 3 8 -0.000254061 -0.003271375 0.000246771 4 1 0.000307580 0.002434531 -0.000227761 ------------------------------------------------------------------- Cartesian Forces: Max 0.003271417 RMS 0.001678348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004353818 RMS 0.001778996 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 348 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.96654705D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044707 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82932 -0.00003 0.00000 -0.00003 -0.00003 1.82928 R2 2.75947 0.00011 0.00000 0.00024 0.00024 2.75970 R3 1.82932 -0.00003 0.00000 -0.00003 -0.00003 1.82928 A1 1.83223 0.00010 0.00000 0.00037 0.00037 1.83259 A2 1.83223 0.00010 0.00000 0.00037 0.00037 1.83260 D1 -0.22689 -0.00435 0.00000 0.00000 -0.00000 -0.22689 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-4.983274D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4602 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.9788 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 104.979 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -13.0 -DE/DX = -0.0044 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00536518 RMS(Int)= 0.00004183 Iteration 2 RMS(Cart)= 0.00004314 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.230388 -0.034567 0.936704 2 8 0 0.321221 0.046883 0.145410 3 8 0 1.695232 -0.046883 0.631197 4 1 0 1.626903 0.034567 1.593356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.968015 0.000000 3 O 1.949743 1.460372 0.000000 4 H 1.971167 1.949744 0.968015 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.0024989 26.5792823 24.4896748 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5484926596 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000205 -0.007738 -0.000535 Rot= 0.999998 0.000632 -0.000000 -0.001787 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594365471 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000084790 -0.002264368 -0.000321815 2 8 0.000030904 0.003043509 0.000302678 3 8 -0.000214265 -0.003043531 0.000215944 4 1 0.000268151 0.002264390 -0.000196807 ------------------------------------------------------------------- Cartesian Forces: Max 0.003043531 RMS 0.001559577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004042794 RMS 0.001651924 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 349 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.68307850D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041777 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82928 -0.00002 0.00000 -0.00003 -0.00003 1.82925 R2 2.75970 0.00011 0.00000 0.00022 0.00022 2.75992 R3 1.82928 -0.00002 0.00000 -0.00003 -0.00003 1.82925 A1 1.83259 0.00009 0.00000 0.00034 0.00034 1.83293 A2 1.83260 0.00009 0.00000 0.00034 0.00034 1.83294 D1 -0.20944 -0.00404 0.00000 0.00000 0.00000 -0.20944 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.000693 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-4.341539D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4604 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 104.9998 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 105.0 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -12.0 -DE/DX = -0.004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00535651 RMS(Int)= 0.00004184 Iteration 2 RMS(Cart)= 0.00004324 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.230220 -0.031674 0.937143 2 8 0 0.321060 0.043006 0.144973 3 8 0 1.695632 -0.043006 0.630958 4 1 0 1.626497 0.031674 1.593592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967998 0.000000 3 O 1.950072 1.460488 0.000000 4 H 1.970365 1.950074 0.967998 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.0451587 26.5777179 24.4820814 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5461792410 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000189 -0.007746 -0.000491 Rot= 0.999998 0.000633 -0.000000 -0.001789 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594297749 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000074117 -0.002090283 -0.000275956 2 8 0.000020478 0.002810201 0.000257000 3 8 -0.000177333 -0.002810285 0.000186920 4 1 0.000230971 0.002090367 -0.000167964 ------------------------------------------------------------------- Cartesian Forces: Max 0.002810285 RMS 0.001438457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003726287 RMS 0.001522611 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 350 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.46192476D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038769 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82925 -0.00002 0.00000 -0.00003 -0.00003 1.82922 R2 2.75992 0.00010 0.00000 0.00020 0.00020 2.76013 R3 1.82925 -0.00002 0.00000 -0.00003 -0.00003 1.82922 A1 1.83293 0.00008 0.00000 0.00032 0.00032 1.83325 A2 1.83294 0.00008 0.00000 0.00032 0.00032 1.83325 D1 -0.19199 -0.00373 0.00000 0.00000 0.00000 -0.19199 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-3.730962D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4605 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.0194 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 105.0196 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -11.0 -DE/DX = -0.0037 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00534848 RMS(Int)= 0.00004184 Iteration 2 RMS(Cart)= 0.00004334 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.230072 -0.028781 0.937541 2 8 0 0.320912 0.039124 0.144575 3 8 0 1.695997 -0.039124 0.630742 4 1 0 1.626131 0.028781 1.593808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967982 0.000000 3 O 1.950378 1.460596 0.000000 4 H 1.969642 1.950379 0.967982 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.0850639 26.5762155 24.4750918 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5440350797 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000174 -0.007752 -0.000447 Rot= 0.999998 0.000633 -0.000000 -0.001791 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594235584 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000063933 -0.001912566 -0.000233244 2 8 0.000011245 0.002571845 0.000214609 3 8 -0.000143601 -0.002571976 0.000159750 4 1 0.000196288 0.001912698 -0.000141115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002571976 RMS 0.001315137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003404654 RMS 0.001391203 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 351 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.30849554D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035682 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82922 -0.00002 0.00000 -0.00003 -0.00003 1.82919 R2 2.76013 0.00009 0.00000 0.00019 0.00019 2.76031 R3 1.82922 -0.00002 0.00000 -0.00003 -0.00003 1.82919 A1 1.83325 0.00008 0.00000 0.00029 0.00029 1.83354 A2 1.83325 0.00008 0.00000 0.00029 0.00029 1.83355 D1 -0.17453 -0.00340 0.00000 0.00000 0.00000 -0.17453 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000592 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-3.154248D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4606 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.0376 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 105.0377 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -10.0 -DE/DX = -0.0034 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00534110 RMS(Int)= 0.00004185 Iteration 2 RMS(Cart)= 0.00004342 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.229942 -0.025886 0.937899 2 8 0 0.320777 0.035238 0.144216 3 8 0 1.696329 -0.035238 0.630547 4 1 0 1.625805 0.025886 1.594005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967967 0.000000 3 O 1.950659 1.460694 0.000000 4 H 1.968998 1.950660 0.967968 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.1220904 26.5747831 24.4687121 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5420634499 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000158 -0.007758 -0.000403 Rot= 0.999998 0.000634 -0.000000 -0.001792 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594179063 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000054452 -0.001731477 -0.000193812 2 8 0.000003373 0.002328789 0.000175812 3 8 -0.000112993 -0.002328959 0.000134507 4 1 0.000164073 0.001731647 -0.000116506 ------------------------------------------------------------------- Cartesian Forces: Max 0.002328959 RMS 0.001189773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003078272 RMS 0.001257854 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 352 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.23166585D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032524 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82919 -0.00002 0.00000 -0.00002 -0.00002 1.82917 R2 2.76031 0.00008 0.00000 0.00017 0.00017 2.76048 R3 1.82919 -0.00002 0.00000 -0.00002 -0.00002 1.82917 A1 1.83354 0.00007 0.00000 0.00027 0.00027 1.83381 A2 1.83355 0.00007 0.00000 0.00027 0.00027 1.83381 D1 -0.15708 -0.00308 0.00000 0.00000 0.00000 -0.15708 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000540 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-2.615833D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4607 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.0544 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 105.0545 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -9.0 -DE/DX = -0.0031 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00533438 RMS(Int)= 0.00004186 Iteration 2 RMS(Cart)= 0.00004350 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.229830 -0.022989 0.938217 2 8 0 0.320655 0.031348 0.143894 3 8 0 1.696626 -0.031348 0.630373 4 1 0 1.625518 0.022989 1.594182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967954 0.000000 3 O 1.950915 1.460784 0.000000 4 H 1.968431 1.950916 0.967954 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.1561464 26.5734281 24.4629478 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5402677768 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000143 -0.007763 -0.000359 Rot= 0.999998 0.000634 -0.000000 -0.001793 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594128267 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000045549 -0.001547290 -0.000157768 2 8 -0.000003198 0.002081428 0.000140567 3 8 -0.000085796 -0.002081620 0.000111257 4 1 0.000134543 0.001547481 -0.000094056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081620 RMS 0.001062533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002747543 RMS 0.001122727 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 353 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.23780555D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029296 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82917 -0.00002 0.00000 -0.00002 -0.00002 1.82915 R2 2.76048 0.00007 0.00000 0.00015 0.00015 2.76063 R3 1.82917 -0.00002 0.00000 -0.00002 -0.00002 1.82915 A1 1.83381 0.00006 0.00000 0.00024 0.00024 1.83405 A2 1.83381 0.00006 0.00000 0.00024 0.00024 1.83405 D1 -0.13963 -0.00275 0.00000 0.00000 -0.00000 -0.13963 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-2.118903D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.968 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4608 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.0696 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 105.0697 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -8.0 -DE/DX = -0.0027 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00532834 RMS(Int)= 0.00004186 Iteration 2 RMS(Cart)= 0.00004357 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.229736 -0.020092 0.938495 2 8 0 0.320546 0.027455 0.143611 3 8 0 1.696889 -0.027455 0.630221 4 1 0 1.625269 0.020092 1.594339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967942 0.000000 3 O 1.951146 1.460864 0.000000 4 H 1.967940 1.951146 0.967943 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.1871242 26.5721569 24.4578040 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5386508090 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000127 -0.007767 -0.000315 Rot= 0.999998 0.000634 -0.000000 -0.001794 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594083269 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000037376 -0.001360297 -0.000125221 2 8 -0.000008340 0.001830157 0.000109111 3 8 -0.000061982 -0.001830358 0.000090039 4 1 0.000107697 0.001360498 -0.000073929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001830358 RMS 0.000933591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002412887 RMS 0.000985995 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 354 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.33436123D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026006 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82915 -0.00001 0.00000 -0.00002 -0.00002 1.82913 R2 2.76063 0.00007 0.00000 0.00013 0.00013 2.76077 R3 1.82915 -0.00001 0.00000 -0.00002 -0.00002 1.82913 A1 1.83405 0.00006 0.00000 0.00021 0.00021 1.83426 A2 1.83405 0.00006 0.00000 0.00021 0.00021 1.83426 D1 -0.12217 -0.00241 0.00000 0.00000 0.00000 -0.12217 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-1.667181D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4609 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.0834 -DE/DX = 0.0001 ! ! A2 A(2,3,4) 105.0834 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) -7.0 -DE/DX = -0.0024 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00532298 RMS(Int)= 0.00004187 Iteration 2 RMS(Cart)= 0.00004363 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.229659 -0.017194 0.938734 2 8 0 0.320451 0.023560 0.143366 3 8 0 1.697118 -0.023560 0.630091 4 1 0 1.625059 0.017194 1.594476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967932 0.000000 3 O 1.951350 1.460936 0.000000 4 H 1.967526 1.951350 0.967932 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.2149370 26.5709762 24.4532854 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5372153982 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000112 -0.007771 -0.000271 Rot= 0.999998 0.000635 -0.000000 -0.001795 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594044133 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000029902 -0.001170802 -0.000096286 2 8 -0.000012077 0.001575404 0.000081498 3 8 -0.000041684 -0.001575602 0.000070962 4 1 0.000083663 0.001171000 -0.000056174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001575602 RMS 0.000803135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002074749 RMS 0.000847840 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 355 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.52891760D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022661 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82913 -0.00001 0.00000 -0.00002 -0.00002 1.82911 R2 2.76077 0.00006 0.00000 0.00012 0.00012 2.76089 R3 1.82913 -0.00001 0.00000 -0.00002 -0.00002 1.82911 A1 1.83426 0.00005 0.00000 0.00019 0.00019 1.83445 A2 1.83426 0.00005 0.00000 0.00018 0.00018 1.83445 D1 -0.10472 -0.00207 0.00000 0.00000 0.00000 -0.10472 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000376 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-1.264459D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4609 -DE/DX = 0.0001 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.0956 -DE/DX = 0.0 ! ! A2 A(2,3,4) 105.0955 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -6.0 -DE/DX = -0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00531832 RMS(Int)= 0.00004187 Iteration 2 RMS(Cart)= 0.00004369 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.229598 -0.014296 0.938934 2 8 0 0.320369 0.019661 0.143159 3 8 0 1.697312 -0.019661 0.629981 4 1 0 1.624887 0.014296 1.594593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967923 0.000000 3 O 1.951528 1.460998 0.000000 4 H 1.967186 1.951527 0.967923 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.2395186 26.5698903 24.4493955 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5359636480 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000096 -0.007774 -0.000227 Rot= 0.999998 0.000635 -0.000000 -0.001796 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.594010918 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000023146 -0.000979123 -0.000070965 2 8 -0.000014309 0.001317627 0.000057722 3 8 -0.000025080 -0.001317809 0.000053914 4 1 0.000062536 0.000979306 -0.000040670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001317809 RMS 0.000671360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001733595 RMS 0.000708451 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 356 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.82358084D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019258 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82911 -0.00001 0.00000 -0.00001 -0.00001 1.82909 R2 2.76089 0.00005 0.00000 0.00010 0.00010 2.76099 R3 1.82911 -0.00001 0.00000 -0.00001 -0.00001 1.82909 A1 1.83445 0.00004 0.00000 0.00016 0.00016 1.83461 A2 1.83445 0.00004 0.00000 0.00016 0.00016 1.83461 D1 -0.08727 -0.00173 0.00000 0.00000 0.00000 -0.08727 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-9.117904D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.461 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.1063 -DE/DX = 0.0 ! ! A2 A(2,3,4) 105.1061 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -5.0 -DE/DX = -0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00531436 RMS(Int)= 0.00004188 Iteration 2 RMS(Cart)= 0.00004373 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.229555 -0.011396 0.939094 2 8 0 0.320300 0.015762 0.142990 3 8 0 1.697471 -0.015762 0.629893 4 1 0 1.624752 0.011396 1.594690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967915 0.000000 3 O 1.951680 1.461050 0.000000 4 H 1.966921 1.951678 0.967915 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.2607332 26.5689067 24.4461395 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5348980360 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000081 -0.007776 -0.000184 Rot= 0.999998 0.000635 -0.000000 -0.001796 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.593983674 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000017155 -0.000785596 -0.000049474 2 8 -0.000015110 0.001057273 0.000038058 3 8 -0.000012078 -0.001057430 0.000039147 4 1 0.000044343 0.000785754 -0.000027730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057430 RMS 0.000538469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001389906 RMS 0.000568027 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 357 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.22961005D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015819 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82909 -0.00001 0.00000 -0.00001 -0.00001 1.82908 R2 2.76099 0.00004 0.00000 0.00008 0.00008 2.76107 R3 1.82909 -0.00001 0.00000 -0.00001 -0.00001 1.82908 A1 1.83461 0.00003 0.00000 0.00013 0.00013 1.83474 A2 1.83461 0.00003 0.00000 0.00013 0.00013 1.83473 D1 -0.06981 -0.00139 0.00000 0.00000 -0.00000 -0.06981 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-6.148050D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.1153 -DE/DX = 0.0 ! ! A2 A(2,3,4) 105.1151 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -4.0 -DE/DX = -0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00531112 RMS(Int)= 0.00004188 Iteration 2 RMS(Cart)= 0.00004377 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.229527 -0.008497 0.939215 2 8 0 0.320245 0.011860 0.142859 3 8 0 1.697596 -0.011860 0.629825 4 1 0 1.624654 0.008497 1.594767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967909 0.000000 3 O 1.951804 1.461094 0.000000 4 H 1.966729 1.951802 0.967909 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.2785828 26.5680271 24.4435189 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5340200763 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000066 -0.007778 -0.000141 Rot= 0.999998 0.000635 -0.000000 -0.001797 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.593962441 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000011980 -0.000590561 -0.000031756 2 8 -0.000014348 0.000794836 0.000022432 3 8 -0.000002815 -0.000794962 0.000026550 4 1 0.000029142 0.000590687 -0.000017226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794962 RMS 0.000404673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001044184 RMS 0.000426772 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 358 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012340 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82908 -0.00001 0.00000 -0.00001 -0.00001 1.82907 R2 2.76107 0.00003 0.00000 0.00006 0.00006 2.76113 R3 1.82908 -0.00001 0.00000 -0.00001 -0.00001 1.82907 A1 1.83474 0.00003 0.00000 0.00010 0.00010 1.83484 A2 1.83473 0.00003 0.00000 0.00010 0.00010 1.83483 D1 -0.05236 -0.00104 0.00000 0.00000 -0.00000 -0.05236 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000205 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-3.737828D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.1227 -DE/DX = 0.0 ! ! A2 A(2,3,4) 105.1225 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -3.0 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00530859 RMS(Int)= 0.00004188 Iteration 2 RMS(Cart)= 0.00004379 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.229516 -0.005597 0.939298 2 8 0 0.320204 0.007958 0.142766 3 8 0 1.697687 -0.007958 0.629779 4 1 0 1.624593 0.005597 1.594824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967904 0.000000 3 O 1.951901 1.461127 0.000000 4 H 1.966611 1.951898 0.967904 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.2929799 26.5672561 24.4415369 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5333313206 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000050 -0.007779 -0.000097 Rot= 0.999998 0.000635 -0.000000 -0.001797 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.593947251 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007525 -0.000394379 -0.000017945 2 8 -0.000012138 0.000530802 0.000010917 3 8 0.000002616 -0.000530889 0.000016224 4 1 0.000017047 0.000394467 -0.000009197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530889 RMS 0.000270189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000696941 RMS 0.000284897 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 359 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82907 -0.00000 0.00000 -0.00001 -0.00001 1.82907 R2 2.76113 0.00002 0.00000 0.00005 0.00005 2.76118 R3 1.82907 -0.00000 0.00000 -0.00001 -0.00001 1.82907 A1 1.83484 0.00002 0.00000 0.00007 0.00007 1.83491 A2 1.83483 0.00002 0.00000 0.00007 0.00007 1.83491 D1 -0.03491 -0.00070 0.00000 0.00000 -0.00000 -0.03491 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.915167D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.1285 -DE/DX = 0.0 ! ! A2 A(2,3,4) 105.1283 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -2.0 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00530677 RMS(Int)= 0.00004188 Iteration 2 RMS(Cart)= 0.00004381 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.229520 -0.002697 0.939341 2 8 0 0.320177 0.004054 0.142711 3 8 0 1.697743 -0.004054 0.629753 4 1 0 1.624569 0.002697 1.594860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967901 0.000000 3 O 1.951971 1.461151 0.000000 4 H 1.966565 1.951967 0.967901 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.3039015 26.5665958 24.4401951 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5328328538 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000035 -0.007780 -0.000054 Rot= 0.999998 0.000635 -0.000000 -0.001797 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.593938128 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003972 -0.000197399 -0.000008007 2 8 -0.000008314 0.000265688 0.000003601 3 8 0.000004297 -0.000265733 0.000008126 4 1 0.000007989 0.000197445 -0.000003721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265733 RMS 0.000135240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348702 RMS 0.000142625 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 360 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82907 -0.00000 0.00000 -0.00000 -0.00000 1.82906 R2 2.76118 0.00001 0.00000 0.00003 0.00003 2.76120 R3 1.82907 -0.00000 0.00000 -0.00000 -0.00000 1.82906 A1 1.83491 0.00001 0.00000 0.00004 0.00004 1.83495 A2 1.83491 0.00001 0.00000 0.00004 0.00004 1.83495 D1 -0.01745 -0.00035 0.00000 0.00000 -0.00000 -0.01745 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000088 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-6.903020D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4612 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.1327 -DE/DX = 0.0 ! ! A2 A(2,3,4) 105.1324 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -1.0 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00530569 RMS(Int)= 0.00004188 Iteration 2 RMS(Cart)= 0.00004382 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.229540 0.000203 0.939346 2 8 0 0.320163 0.000151 0.142695 3 8 0 1.697764 -0.000151 0.629749 4 1 0 1.624581 -0.000203 1.594877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967899 0.000000 3 O 1.952012 1.461166 0.000000 4 H 1.966592 1.952009 0.967898 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group CS[SG(H2O2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 305.3112983 26.5660491 24.4394955 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.5325257849 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395525/Gau-369244.chk" B after Tr= 0.000020 -0.007780 -0.000011 Rot= 0.999998 0.000635 -0.000000 -0.001797 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.593935086 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001156 -0.000000004 -0.000002027 2 8 -0.000003038 -0.000000006 0.000000426 3 8 0.000002080 0.000000005 0.000002344 4 1 0.000002114 0.000000005 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003038 RMS 0.000001573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004488 RMS 0.000002911 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 361 out of 361 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 A1 A2 R1 0.45998 R2 -0.01490 0.30387 R3 0.06121 -0.01489 0.45998 A1 -0.00582 0.05769 -0.00581 0.19298 A2 -0.00582 0.05768 -0.00582 0.03297 0.19295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00501 ITU= 0 Eigenvalues --- 0.16000 0.17449 0.35190 0.39877 0.52460 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82906 -0.00000 0.00000 -0.00000 -0.00000 1.82906 R2 2.76120 0.00000 0.00000 0.00001 0.00001 2.76121 R3 1.82906 -0.00000 0.00000 -0.00000 -0.00000 1.82906 A1 1.83495 0.00000 0.00000 0.00001 0.00001 1.83497 A2 1.83495 0.00000 0.00000 0.00001 0.00001 1.83496 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-7.654188D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9679 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4612 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9679 -DE/DX = 0.0 ! ! A1 A(1,2,3) 105.1352 -DE/DX = 0.0 ! ! A2 A(2,3,4) 105.1349 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -151.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.593935 -0.593938 -0.593947 -0.593962 -0.593984 R1 0.967909 0.967901 0.967899 0.967901 0.967904 R2 1.460883 1.461160 1.461165 1.461152 1.461127 R3 0.967909 0.967901 0.967899 0.967901 0.967904 A1 105.148170 105.136429 105.134910 105.132402 105.128262 A2 105.148448 105.136714 105.135198 105.132647 105.128496 D1 0.000000 1.000000 2.000000 3.000000 4.000000 6 7 8 9 10 Eigenvalues -- -0.594011 -0.594044 -0.594083 -0.594128 -0.594179 R1 0.967909 0.967916 0.967923 0.967933 0.967943 R2 1.461094 1.461051 1.460998 1.460936 1.460865 R3 0.967909 0.967916 0.967923 0.967932 0.967943 A1 105.122506 105.115101 105.106113 105.095504 105.083358 A2 105.122679 105.115253 105.106187 105.095559 105.083334 D1 5.000000 6.000000 7.000000 8.000000 9.000000 11 12 13 14 15 Eigenvalues -- -0.594236 -0.594298 -0.594365 -0.594439 -0.594517 R1 0.967955 0.967968 0.967982 0.967998 0.968015 R2 1.460784 1.460694 1.460596 1.460488 1.460372 R3 0.967955 0.967968 0.967982 0.967998 0.968015 A1 105.069637 105.054430 105.037716 105.019563 104.999992 A2 105.069600 105.054329 105.037602 105.019417 104.999824 D1 10.000000 11.000000 12.000000 13.000000 14.000000 16 17 18 19 20 Eigenvalues -- -0.594601 -0.594690 -0.594784 -0.594883 -0.594987 R1 0.968033 0.968053 0.968074 0.968096 0.968119 R2 1.460247 1.460114 1.459973 1.459824 1.459667 R3 0.968034 0.968053 0.968074 0.968096 0.968119 A1 104.979028 104.956733 104.933115 104.908239 104.882121 A2 104.978867 104.956555 104.932955 104.908073 104.881966 D1 15.000000 16.000000 17.000000 18.000000 19.000000 21 22 23 24 25 Eigenvalues -- -0.595095 -0.595208 -0.595325 -0.595447 -0.595572 R1 0.968143 0.968169 0.968196 0.968223 0.968252 R2 1.459502 1.459331 1.459152 1.458967 1.458775 R3 0.968144 0.968169 0.968196 0.968223 0.968251 A1 104.854812 104.826338 104.796744 104.766061 104.734327 A2 104.854656 104.826189 104.796593 104.765909 104.734171 D1 20.000000 21.000000 22.000000 23.000000 24.000000 26 27 28 29 30 Eigenvalues -- -0.595702 -0.595836 -0.595973 -0.596114 -0.596258 R1 0.968281 0.968311 0.968342 0.968374 0.968407 R2 1.458577 1.458373 1.458163 1.457949 1.457729 R3 0.968281 0.968311 0.968342 0.968374 0.968406 A1 104.701576 104.667846 104.633171 104.597589 104.561134 A2 104.701418 104.667685 104.633011 104.597432 104.560987 D1 25.000000 26.000000 27.000000 28.000000 29.000000 31 32 33 34 35 Eigenvalues -- -0.596405 -0.596555 -0.596709 -0.596865 -0.597024 R1 0.968440 0.968473 0.968507 0.968541 0.968576 R2 1.457505 1.457276 1.457044 1.456807 1.456568 R3 0.968439 0.968473 0.968507 0.968541 0.968576 A1 104.523845 104.485760 104.446915 104.407349 104.367100 A2 104.523713 104.485646 104.446823 104.407282 104.367058 D1 30.000000 31.000000 32.000000 33.000000 34.000000 36 37 38 39 40 Eigenvalues -- -0.597185 -0.597348 -0.597514 -0.597681 -0.597851 R1 0.968611 0.968646 0.968681 0.968717 0.968752 R2 1.456326 1.456081 1.455833 1.455584 1.455334 R3 0.968611 0.968646 0.968682 0.968717 0.968752 A1 104.326204 104.284701 104.242623 104.200008 104.156888 A2 104.326186 104.284701 104.242638 104.200030 104.156911 D1 35.000000 36.000000 37.000000 38.000000 39.000000 41 42 43 44 45 Eigenvalues -- -0.598022 -0.598194 -0.598368 -0.598543 -0.598719 R1 0.968787 0.968822 0.968857 0.968891 0.968925 R2 1.455082 1.454830 1.454577 1.454324 1.454071 R3 0.968787 0.968822 0.968857 0.968891 0.968925 A1 104.113296 104.069262 104.024817 103.979989 103.934806 A2 104.113312 104.069264 104.024800 103.979948 103.934739 D1 40.000000 41.000000 42.000000 43.000000 44.000000 46 47 48 49 50 Eigenvalues -- -0.598895 -0.599073 -0.599251 -0.599429 -0.599607 R1 0.968959 0.968992 0.969024 0.969056 0.969086 R2 1.453819 1.453568 1.453319 1.453071 1.452825 R3 0.968958 0.968991 0.969023 0.969055 0.969086 A1 103.889294 103.843467 103.797392 103.751033 103.704471 A2 103.889201 103.843375 103.797247 103.750902 103.704312 D1 45.000000 46.000000 47.000000 48.000000 49.000000 51 52 53 54 55 Eigenvalues -- -0.599786 -0.599964 -0.600142 -0.600320 -0.600497 R1 0.969116 0.969146 0.969174 0.969201 0.969227 R2 1.452582 1.452342 1.452105 1.451871 1.451641 R3 0.969116 0.969145 0.969174 0.969201 0.969227 A1 103.657690 103.610730 103.563618 103.516361 103.469012 A2 103.657542 103.610599 103.563502 103.516293 103.468957 D1 50.000000 51.000000 52.000000 53.000000 54.000000 56 57 58 59 60 Eigenvalues -- -0.600673 -0.600849 -0.601023 -0.601197 -0.601369 R1 0.969253 0.969277 0.969300 0.969321 0.969342 R2 1.451415 1.451193 1.450976 1.450764 1.450557 R3 0.969253 0.969277 0.969300 0.969321 0.969342 A1 103.421543 103.374034 103.326436 103.278831 103.231169 A2 103.421562 103.374061 103.326538 103.278933 103.231322 D1 55.000000 56.000000 57.000000 58.000000 59.000000 61 62 63 64 65 Eigenvalues -- -0.601540 -0.601709 -0.601877 -0.602042 -0.602207 R1 0.969361 0.969379 0.969395 0.969410 0.969423 R2 1.450356 1.450160 1.449970 1.449787 1.449609 R3 0.969361 0.969378 0.969395 0.969409 0.969423 A1 103.183513 103.135834 103.088157 103.040490 102.992813 A2 103.183658 103.135988 103.088299 103.040594 102.992900 D1 60.000000 61.000000 62.000000 63.000000 64.000000 66 67 68 69 70 Eigenvalues -- -0.602369 -0.602529 -0.602687 -0.602842 -0.602995 R1 0.969435 0.969446 0.969454 0.969462 0.969467 R2 1.449439 1.449276 1.449120 1.448971 1.448829 R3 0.969434 0.969445 0.969454 0.969461 0.969467 A1 102.945161 102.897497 102.849861 102.802214 102.754586 A2 102.945190 102.897507 102.849814 102.802153 102.754494 D1 65.000000 66.000000 67.000000 68.000000 69.000000 71 72 73 74 75 Eigenvalues -- -0.603146 -0.603294 -0.603440 -0.603583 -0.603723 R1 0.969471 0.969474 0.969474 0.969474 0.969471 R2 1.448695 1.448570 1.448452 1.448342 1.448240 R3 0.969471 0.969473 0.969474 0.969474 0.969472 A1 102.706963 102.659336 102.611735 102.564115 102.516533 A2 102.706853 102.659239 102.611621 102.564044 102.516448 D1 70.000000 71.000000 72.000000 73.000000 74.000000 76 77 78 79 80 Eigenvalues -- -0.603861 -0.603995 -0.604127 -0.604255 -0.604381 R1 0.969467 0.969461 0.969454 0.969445 0.969434 R2 1.448147 1.448062 1.447986 1.447918 1.447859 R3 0.969468 0.969462 0.969455 0.969446 0.969435 A1 102.468923 102.421355 102.373758 102.326195 102.278610 A2 102.468899 102.421321 102.373782 102.326213 102.278664 D1 75.000000 76.000000 77.000000 78.000000 79.000000 81 82 83 84 85 Eigenvalues -- -0.604503 -0.604622 -0.604738 -0.604851 -0.604960 R1 0.969422 0.969408 0.969393 0.969375 0.969357 R2 1.447809 1.447768 1.447736 1.447712 1.447698 R3 0.969423 0.969408 0.969393 0.969376 0.969357 A1 102.231040 102.183465 102.135883 102.088291 102.040713 A2 102.231093 102.183514 102.135928 102.088337 102.040721 D1 80.000000 81.000000 82.000000 83.000000 84.000000 86 87 88 89 90 Eigenvalues -- -0.605066 -0.605169 -0.605268 -0.605363 -0.605455 R1 0.969336 0.969314 0.969291 0.969266 0.969240 R2 1.447692 1.447695 1.447708 1.447729 1.447759 R3 0.969336 0.969314 0.969291 0.969266 0.969240 A1 101.993108 101.945530 101.897934 101.850374 101.802826 A2 101.993127 101.945512 101.897934 101.850357 101.802825 D1 85.000000 86.000000 87.000000 88.000000 89.000000 91 92 93 94 95 Eigenvalues -- -0.605544 -0.605629 -0.605711 -0.605789 -0.605863 R1 0.969213 0.969184 0.969154 0.969123 0.969091 R2 1.447798 1.447846 1.447902 1.447966 1.448040 R3 0.969213 0.969184 0.969155 0.969124 0.969091 A1 101.755327 101.707869 101.660497 101.613196 101.566013 A2 101.755326 101.707896 101.660517 101.613236 101.566039 D1 90.000000 91.000000 92.000000 93.000000 94.000000 96 97 98 99 100 Eigenvalues -- -0.605934 -0.606001 -0.606064 -0.606124 -0.606180 R1 0.969058 0.969024 0.968989 0.968953 0.968917 R2 1.448121 1.448211 1.448308 1.448414 1.448527 R3 0.969058 0.969024 0.968989 0.968953 0.968917 A1 101.518930 101.472024 101.425231 101.378643 101.332194 A2 101.518975 101.472003 101.425214 101.378549 101.332096 D1 95.000000 96.000000 97.000000 98.000000 99.000000 101 102 103 104 105 Eigenvalues -- -0.606233 -0.606282 -0.606327 -0.606369 -0.606408 R1 0.968880 0.968842 0.968804 0.968765 0.968726 R2 1.448647 1.448775 1.448910 1.449053 1.449202 R3 0.968880 0.968842 0.968803 0.968764 0.968725 A1 101.285975 101.239913 101.194098 101.148458 101.103075 A2 101.285794 101.239732 101.193845 101.148220 101.102795 D1 100.000000 101.000000 102.000000 103.000000 104.000000 106 107 108 109 110 Eigenvalues -- -0.606443 -0.606474 -0.606502 -0.606527 -0.606549 R1 0.968686 0.968646 0.968606 0.968565 0.968525 R2 1.449357 1.449519 1.449688 1.449862 1.450042 R3 0.968686 0.968646 0.968606 0.968565 0.968525 A1 101.057892 101.012968 100.968284 100.923848 100.879701 A2 101.057644 101.012727 100.968078 100.923710 100.879596 D1 105.000000 106.000000 107.000000 108.000000 109.000000 111 112 113 114 115 Eigenvalues -- -0.606567 -0.606582 -0.606594 -0.606604 -0.606610 R1 0.968484 0.968444 0.968404 0.968363 0.968323 R2 1.450228 1.450419 1.450614 1.450815 1.451020 R3 0.968485 0.968444 0.968404 0.968364 0.968324 A1 100.835806 100.792236 100.748935 100.705979 100.663322 A2 100.835796 100.792247 100.749027 100.706070 100.663443 D1 110.000000 111.000000 112.000000 113.000000 114.000000 116 117 118 119 120 Eigenvalues -- -0.606613 -0.606613 -0.606611 -0.606606 -0.606599 R1 0.968284 0.968244 0.968205 0.968166 0.968127 R2 1.451229 1.451443 1.451660 1.451880 1.452104 R3 0.968284 0.968244 0.968204 0.968165 0.968126 A1 100.621009 100.579038 100.537396 100.496129 100.455179 A2 100.621111 100.579096 100.537421 100.496059 100.455073 D1 115.000000 116.000000 117.000000 118.000000 119.000000 121 122 123 124 125 Eigenvalues -- -0.606589 -0.606577 -0.606562 -0.606545 -0.606526 R1 0.968089 0.968051 0.968013 0.967976 0.967940 R2 1.452331 1.452560 1.452792 1.453025 1.453261 R3 0.968088 0.968050 0.968013 0.967976 0.967939 A1 100.414622 100.374383 100.334543 100.295037 100.255933 A2 100.414409 100.374146 100.334224 100.294716 100.255579 D1 120.000000 121.000000 122.000000 123.000000 124.000000 126 127 128 129 130 Eigenvalues -- -0.606506 -0.606483 -0.606458 -0.606432 -0.606404 R1 0.967904 0.967868 0.967834 0.967800 0.967766 R2 1.453498 1.453737 1.453977 1.454217 1.454459 R3 0.967904 0.967868 0.967834 0.967800 0.967767 A1 100.217200 100.178857 100.140938 100.103411 100.066348 A2 100.216855 100.178550 100.140649 100.103211 100.066180 D1 125.000000 126.000000 127.000000 128.000000 129.000000 131 132 133 134 135 Eigenvalues -- -0.606375 -0.606344 -0.606312 -0.606279 -0.606245 R1 0.967733 0.967701 0.967670 0.967639 0.967609 R2 1.454700 1.454941 1.455182 1.455423 1.455663 R3 0.967734 0.967702 0.967670 0.967640 0.967609 A1 100.029700 99.993548 99.957840 99.922654 99.887943 A2 100.029637 99.993516 99.957903 99.922732 99.888083 D1 130.000000 131.000000 132.000000 133.000000 134.000000 136 137 138 139 140 Eigenvalues -- -0.606209 -0.606173 -0.606136 -0.606098 -0.606060 R1 0.967580 0.967551 0.967523 0.967496 0.967469 R2 1.455902 1.456139 1.456375 1.456610 1.456842 R3 0.967580 0.967551 0.967523 0.967496 0.967469 A1 99.853770 99.820110 99.786990 99.754429 99.722406 A2 99.853908 99.820261 99.787135 99.754538 99.722508 D1 135.000000 136.000000 137.000000 138.000000 139.000000 141 142 143 144 145 Eigenvalues -- -0.606021 -0.605981 -0.605942 -0.605902 -0.605861 R1 0.967444 0.967419 0.967394 0.967371 0.967348 R2 1.457072 1.457300 1.457526 1.457748 1.457967 R3 0.967443 0.967418 0.967394 0.967371 0.967348 A1 99.690974 99.660095 99.629829 99.600144 99.571088 A2 99.691024 99.660141 99.629830 99.600142 99.571059 D1 140.000000 141.000000 142.000000 143.000000 144.000000 146 147 148 149 150 Eigenvalues -- -0.605821 -0.605781 -0.605740 -0.605700 -0.605660 R1 0.967326 0.967305 0.967285 0.967265 0.967247 R2 1.458184 1.458396 1.458605 1.458811 1.459012 R3 0.967326 0.967305 0.967285 0.967265 0.967247 A1 99.542651 99.514840 99.487713 99.461226 99.435436 A2 99.542612 99.514822 99.487657 99.461182 99.435371 D1 145.000000 146.000000 147.000000 148.000000 149.000000 151 152 153 154 155 Eigenvalues -- -0.605621 -0.605582 -0.605543 -0.605505 -0.605468 R1 0.967229 0.967211 0.967195 0.967179 0.967164 R2 1.459209 1.459402 1.459590 1.459773 1.459952 R3 0.967229 0.967211 0.967195 0.967179 0.967164 A1 99.410325 99.385932 99.362231 99.339271 99.317032 A2 99.410261 99.385837 99.362158 99.339186 99.316970 D1 150.000000 151.000000 152.000000 153.000000 154.000000 156 157 158 159 160 Eigenvalues -- -0.605431 -0.605395 -0.605360 -0.605326 -0.605293 R1 0.967149 0.967135 0.967122 0.967110 0.967098 R2 1.460125 1.460293 1.460456 1.460613 1.460765 R3 0.967149 0.967135 0.967122 0.967110 0.967098 A1 99.295544 99.274793 99.254828 99.235614 99.217193 A2 99.295495 99.274796 99.254844 99.235682 99.217287 D1 155.000000 156.000000 157.000000 158.000000 159.000000 161 162 163 164 165 Eigenvalues -- -0.605261 -0.605230 -0.605200 -0.605172 -0.605145 R1 0.967087 0.967076 0.967066 0.967057 0.967048 R2 1.460911 1.461051 1.461185 1.461313 1.461435 R3 0.967087 0.967076 0.967066 0.967057 0.967049 A1 99.199533 99.182691 99.166624 99.151389 99.136944 A2 99.199707 99.182891 99.166898 99.151676 99.137282 D1 160.000000 161.000000 162.000000 163.000000 164.000000 166 167 168 169 170 Eigenvalues -- -0.605119 -0.605094 -0.605071 -0.605050 -0.605030 R1 0.967040 0.967033 0.967026 0.967020 0.967014 R2 1.461550 1.461659 1.461762 1.461858 1.461947 R3 0.967041 0.967033 0.967026 0.967020 0.967014 A1 99.123343 99.110544 99.098591 99.087464 99.077164 A2 99.123664 99.110877 99.098880 99.087702 99.077346 D1 165.000000 166.000000 167.000000 168.000000 169.000000 171 172 173 174 175 Eigenvalues -- -0.605012 -0.604995 -0.604980 -0.604966 -0.604955 R1 0.967009 0.967004 0.967000 0.966996 0.966993 R2 1.462029 1.462105 1.462173 1.462235 1.462289 R3 0.967009 0.967004 0.967000 0.966996 0.966993 A1 99.067720 99.059085 99.051304 99.044332 99.038197 A2 99.067792 99.059086 99.051193 99.044157 99.037954 D1 170.000000 171.000000 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1.462236 R3 0.966987 0.966989 0.966992 0.966995 0.966998 A1 99.025208 99.029065 99.033746 99.039297 99.045672 A2 99.025481 99.029328 99.034018 99.039507 99.045839 D1 -175.000000 -174.000000 -173.000000 -172.000000 -171.000000 191 192 193 194 195 Eigenvalues -- -0.605012 -0.605030 -0.605050 -0.605071 -0.605094 R1 0.967002 0.967006 0.967011 0.967017 0.967023 R2 1.462175 1.462106 1.462031 1.461949 1.461860 R3 0.967002 0.967007 0.967012 0.967017 0.967023 A1 99.052898 99.060969 99.069852 99.079557 99.090101 A2 99.052985 99.060948 99.069754 99.079395 99.089844 D1 -170.000000 -169.000000 -168.000000 -167.000000 -166.000000 196 197 198 199 200 Eigenvalues -- -0.605119 -0.605145 -0.605172 -0.605200 -0.605230 R1 0.967029 0.967037 0.967044 0.967052 0.967061 R2 1.461765 1.461662 1.461554 1.461439 1.461317 R3 0.967029 0.967036 0.967044 0.967052 0.967061 A1 99.101431 99.113593 99.126533 99.140299 99.154844 A2 99.101150 99.113257 99.126217 99.139970 99.154557 D1 -165.000000 -164.000000 -163.000000 -162.000000 -161.000000 201 202 203 204 205 Eigenvalues -- -0.605261 -0.605293 -0.605326 -0.605360 -0.605395 R1 0.967070 0.967080 0.967091 0.967102 0.967114 R2 1.461190 1.461056 1.460916 1.460771 1.460620 R3 0.967070 0.967080 0.967091 0.967102 0.967114 A1 99.170195 99.186344 99.203262 99.220992 99.239475 A2 99.169942 99.186124 99.203117 99.220874 99.239434 D1 -160.000000 -159.000000 -158.000000 -157.000000 -156.000000 206 207 208 209 210 Eigenvalues -- -0.605431 -0.605468 -0.605505 -0.605543 -0.605582 R1 0.967127 0.967140 0.967154 0.967169 0.967184 R2 1.460463 1.460301 1.460133 1.459960 1.459783 R3 0.967127 0.967140 0.967154 0.967169 0.967184 A1 99.258763 99.278792 99.299609 99.321156 99.343466 A2 99.258737 99.278827 99.299646 99.321230 99.343532 D1 -155.000000 -154.000000 -153.000000 -152.000000 -151.000000 211 212 213 214 215 Eigenvalues -- -0.605621 -0.605660 -0.605700 -0.605740 -0.605781 R1 0.967200 0.967217 0.967234 0.967252 0.967271 R2 1.459600 1.459412 1.459220 1.459024 1.458824 R3 0.967200 0.967217 0.967234 0.967252 0.967271 A1 99.366493 99.390252 99.414703 99.439874 99.465708 A2 99.366573 99.390322 99.414794 99.439930 99.465776 D1 -150.000000 -149.000000 -148.000000 -147.000000 -146.000000 216 217 218 219 220 Eigenvalues -- -0.605821 -0.605861 -0.605902 -0.605942 -0.605981 R1 0.967290 0.967310 0.967331 0.967353 0.967376 R2 1.458619 1.458411 1.458199 1.457984 1.457765 R3 0.967290 0.967310 0.967331 0.967353 0.967376 A1 99.492228 99.519396 99.547230 99.575665 99.604753 A2 99.492273 99.519441 99.547237 99.575692 99.604741 D1 -145.000000 -144.000000 -143.000000 -142.000000 -141.000000 221 222 223 224 225 Eigenvalues -- -0.606021 -0.606060 -0.606098 -0.606136 -0.606173 R1 0.967399 0.967423 0.967448 0.967474 0.967500 R2 1.457544 1.457319 1.457092 1.456863 1.456632 R3 0.967399 0.967423 0.967448 0.967474 0.967500 A1 99.634427 99.664720 99.695583 99.727024 99.759028 A2 99.634417 99.664670 99.695518 99.726933 99.758904 D1 -140.000000 -139.000000 -138.000000 -137.000000 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101.803098 101.850587 D1 -90.000000 -89.000000 -88.000000 -87.000000 -86.000000 276 277 278 279 280 Eigenvalues -- -0.605066 -0.604960 -0.604851 -0.604738 -0.604622 R1 0.969296 0.969319 0.969342 0.969362 0.969382 R2 1.447765 1.447752 1.447748 1.447754 1.447768 R3 0.969296 0.969319 0.969342 0.969362 0.969382 A1 101.898078 101.945583 101.993125 102.040658 102.088193 A2 101.898068 101.945595 101.993108 102.040638 102.088164 D1 -85.000000 -84.000000 -83.000000 -82.000000 -81.000000 281 282 283 284 285 Eigenvalues -- -0.604503 -0.604381 -0.604255 -0.604127 -0.603995 R1 0.969399 0.969415 0.969430 0.969443 0.969454 R2 1.447791 1.447823 1.447863 1.447913 1.447971 R3 0.969399 0.969415 0.969429 0.969442 0.969453 A1 102.135730 102.183242 102.230766 102.278258 102.325768 A2 102.135678 102.183206 102.230709 102.278236 102.325738 D1 -80.000000 -79.000000 -78.000000 -77.000000 -76.000000 286 287 288 289 290 Eigenvalues -- -0.603861 -0.603723 -0.603583 -0.603440 -0.603294 R1 0.969463 0.969471 0.969477 0.969481 0.969484 R2 1.448038 1.448114 1.448198 1.448290 1.448391 R3 0.969462 0.969470 0.969476 0.969481 0.969483 A1 102.373254 102.420760 102.468262 102.515760 102.563304 A2 102.373265 102.420778 102.468306 102.515856 102.563377 D1 -75.000000 -74.000000 -73.000000 -72.000000 -71.000000 291 292 293 294 295 Eigenvalues -- -0.603146 -0.602995 -0.602842 -0.602687 -0.602529 R1 0.969484 0.969484 0.969481 0.969477 0.969472 R2 1.448500 1.448617 1.448742 1.448875 1.449016 R3 0.969484 0.969484 0.969482 0.969478 0.969473 A1 102.610841 102.658393 102.705977 102.753553 102.801176 A2 102.610928 102.658490 102.706044 102.753632 102.801200 D1 -70.000000 -69.000000 -68.000000 -67.000000 -66.000000 296 297 298 299 300 Eigenvalues -- -0.602369 -0.602207 -0.602042 -0.601877 -0.601709 R1 0.969465 0.969456 0.969446 0.969435 0.969421 R2 1.449164 1.449319 1.449482 1.449651 1.449827 R3 0.969466 0.969457 0.969447 0.969435 0.969422 A1 102.848785 102.896434 102.944076 102.991737 103.039416 A2 102.848807 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0.969185 0.969157 0.969127 0.969097 0.969066 R2 1.452134 1.452370 1.452609 1.452851 1.453095 R3 0.969185 0.969157 0.969128 0.969097 0.969066 A1 103.562107 103.609188 103.656162 103.702932 103.749545 A2 103.562207 103.609341 103.656287 103.703092 103.749664 D1 -50.000000 -49.000000 -48.000000 -47.000000 -46.000000 316 317 318 319 320 Eigenvalues -- -0.598895 -0.598719 -0.598543 -0.598368 -0.598194 R1 0.969034 0.969001 0.968968 0.968934 0.968900 R2 1.453342 1.453590 1.453840 1.454091 1.454342 R3 0.969034 0.969002 0.968969 0.968935 0.968900 A1 103.795910 103.842056 103.887918 103.933482 103.978736 A2 103.796042 103.842148 103.887994 103.933543 103.978751 D1 -45.000000 -44.000000 -43.000000 -42.000000 -41.000000 321 322 323 324 325 Eigenvalues -- -0.598022 -0.597851 -0.597681 -0.597514 -0.597348 R1 0.968866 0.968831 0.968795 0.968760 0.968724 R2 1.454594 1.454846 1.455098 1.455348 1.455598 R3 0.968866 0.968830 0.968795 0.968759 0.968724 A1 104.023610 104.068130 104.112201 104.155863 104.199011 A2 104.023632 104.068103 104.112200 104.155822 104.199009 D1 -40.000000 -39.000000 -38.000000 -37.000000 -36.000000 326 327 328 329 330 Eigenvalues -- -0.597185 -0.597024 -0.596865 -0.596709 -0.596555 R1 0.968688 0.968653 0.968617 0.968581 0.968546 R2 1.455846 1.456092 1.456336 1.456578 1.456816 R3 0.968688 0.968652 0.968617 0.968581 0.968546 A1 104.241683 104.283784 104.325329 104.366252 104.406528 A2 104.241659 104.283800 104.325347 104.366298 104.406601 D1 -35.000000 -34.000000 -33.000000 -32.000000 -31.000000 331 332 333 334 335 Eigenvalues -- -0.596405 -0.596258 -0.596113 -0.595973 -0.595836 R1 0.968511 0.968477 0.968443 0.968409 0.968377 R2 1.457052 1.457284 1.457511 1.457735 1.457954 R3 0.968512 0.968477 0.968443 0.968410 0.968377 A1 104.446125 104.485001 104.523114 104.560452 104.596945 A2 104.446219 104.485117 104.523262 104.560592 104.597101 D1 -30.000000 -29.000000 -28.000000 -27.000000 -26.000000 336 337 338 339 340 Eigenvalues -- -0.595702 -0.595572 -0.595447 -0.595325 -0.595208 R1 0.968345 0.968313 0.968283 0.968253 0.968224 R2 1.458168 1.458377 1.458580 1.458778 1.458969 R3 0.968345 0.968314 0.968283 0.968253 0.968224 A1 104.632577 104.667300 104.701079 104.733876 104.765655 A2 104.632729 104.667452 104.701229 104.734024 104.765801 D1 -25.000000 -24.000000 -23.000000 -22.000000 -21.000000 341 342 343 344 345 Eigenvalues -- -0.595095 -0.594987 -0.594883 -0.594784 -0.594690 R1 0.968197 0.968170 0.968144 0.968120 0.968096 R2 1.459154 1.459332 1.459504 1.459668 1.459824 R3 0.968197 0.968170 0.968144 0.968119 0.968096 A1 104.796378 104.826009 104.854512 104.881838 104.907994 A2 104.796525 104.826158 104.854665 104.882023 104.908149 D1 -20.000000 -19.000000 -18.000000 -17.000000 -16.000000 346 347 348 349 350 Eigenvalues -- -0.594601 -0.594517 -0.594439 -0.594365 -0.594298 R1 0.968074 0.968053 0.968033 0.968015 0.967998 R2 1.459973 1.460114 1.460247 1.460372 1.460488 R3 0.968074 0.968053 0.968033 0.968015 0.967998 A1 104.932884 104.956528 104.978848 104.999842 105.019434 A2 104.933070 104.956690 104.979016 104.999977 105.019577 D1 -15.000000 -14.000000 -13.000000 -12.000000 -11.000000 351 352 353 354 355 Eigenvalues -- -0.594236 -0.594179 -0.594128 -0.594083 -0.594044 R1 0.967982 0.967967 0.967954 0.967942 0.967932 R2 1.460596 1.460694 1.460784 1.460864 1.460936 R3 0.967982 0.967968 0.967954 0.967943 0.967932 A1 105.037639 105.054372 105.069646 105.083391 105.095602 A2 105.037732 105.054456 105.069672 105.083387 105.095548 D1 -10.000000 -9.000000 -8.000000 -7.000000 -6.000000 356 357 358 359 360 Eigenvalues -- -0.594011 -0.593984 -0.593962 -0.593947 -0.593938 R1 0.967923 0.967915 0.967909 0.967904 0.967901 R2 1.460998 1.461050 1.461094 1.461127 1.461151 R3 0.967923 0.967915 0.967909 0.967904 0.967901 A1 105.106253 105.115290 105.122720 105.128526 105.132668 A2 105.106131 105.115139 105.122531 105.128284 105.132417 D1 -5.000000 -4.000000 -3.000000 -2.000000 -1.000000 361 Eigenvalues -- -0.593935 R1 0.967899 R2 1.461166 R3 0.967898 A1 105.135169 A2 105.134883 D1 0.000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.229540 0.000203 0.939346 2 8 0 0.320163 0.000151 0.142695 3 8 0 1.697764 -0.000151 0.629749 4 1 0 1.624581 -0.000203 1.594877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 O 0.967899 0.000000 3 O 1.952012 1.461166 0.000000 4 H 1.966592 1.952009 0.967898 0.000000 Symmetry turned off by external request. Stoichiometry H2O2 Framework group CS[SG(H2O2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 305.3112983 26.5660491 24.4394955 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.19579 -19.19574 -1.13026 -0.91868 -0.58914 Alpha occ. eigenvalues -- -0.44568 -0.41568 -0.40377 -0.27396 Alpha virt. eigenvalues -- -0.02385 -0.00594 0.09737 0.13382 0.14399 Alpha virt. eigenvalues -- 0.17506 0.18226 0.20245 0.21189 0.25482 Alpha virt. eigenvalues -- 0.34322 0.42726 0.49693 0.88670 0.92784 Alpha virt. eigenvalues -- 0.95945 0.96105 1.03199 1.03469 1.10144 Alpha virt. eigenvalues -- 1.12316 1.26165 1.27298 1.28304 1.46232 Alpha virt. eigenvalues -- 1.56190 1.60573 1.73906 1.75415 1.93125 Alpha virt. eigenvalues -- 1.94001 2.04804 2.12631 2.34058 2.46469 Alpha virt. eigenvalues -- 2.52016 2.65445 2.81017 2.94243 4.72683 Alpha virt. eigenvalues -- 4.85182 4.94693 5.38853 5.39044 5.81959 Alpha virt. eigenvalues -- 6.65110 6.70492 6.73423 6.83035 6.83726 Alpha virt. eigenvalues -- 6.90253 6.95379 7.14131 7.17210 7.32609 Alpha virt. eigenvalues -- 49.78568 49.83656 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.525141 0.244495 0.004678 -0.022086 2 O 0.244495 7.942251 0.056346 0.004679 3 O 0.004678 0.056346 7.942252 0.244494 4 H -0.022086 0.004679 0.244494 0.525142 Mulliken charges: 1 1 H 0.247772 2 O -0.247772 3 O -0.247770 4 H 0.247771 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 O -0.000001 3 O 0.000001 Electronic spatial extent (au): = 143.4451 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1042 Y= 0.0000 Z= 3.1233 Tot= 3.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.0083 YY= -13.2691 ZZ= -6.5571 XY= -0.0004 XZ= 1.9933 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0634 YY= -2.3243 ZZ= 4.3877 XY= -0.0004 XZ= 1.9933 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.7468 YYY= 0.0000 ZZZ= -7.4378 XYY= -13.1222 XXY= -0.0004 XXZ= -1.3241 XZZ= -5.8576 YZZ= -0.0006 YYZ= -5.8768 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.0867 YYYY= -11.5585 ZZZZ= -18.3389 XXXY= 0.0025 XXXZ= -14.9295 YYYX= 0.0045 YYYZ= 0.0016 ZZZX= -10.5804 ZZZY= 0.0001 XXYY= -23.7543 XXZZ= -14.0201 YYZZ= -7.6342 XXYZ= -0.0012 YYXZ= -8.1334 ZZXY= -0.0005 N-N= 3.653252578488D+01 E-N=-4.319094015825D+02 KE= 1.511606182667D+02 B after Tr= -0.637205 0.000422 1.802285 Rot= 0.000000 0.942809 -0.000103 0.333333 Ang= 180.00 deg. Final structure in terms of initial Z-matrix: H O,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 Variables: B1=0.96789868 B2=1.46116589 B3=0.96789841 A1=105.13516929 A2=105.1348833 D1=0. 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IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 1 hours 41 minutes 59.9 seconds. Elapsed time: 0 days 0 hours 8 minutes 8.1 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 19:32:35 2026.