Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385734/Gau-236647.inp" -scrdir="/scratch/webmo-1704971/385734/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 236648. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=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//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=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//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- H2O2 hydrogen peroxide ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O O 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.46 B2 1.05 B3 1.05 A1 109.47122 A2 109.47122 D1 90. 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.46 estimate D2E/DX2 ! ! R2 R(1,4) 1.05 estimate D2E/DX2 ! ! R3 R(2,3) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.460000 3 1 0 0.989949 0.000000 1.810000 4 1 0 0.000000 -0.989949 -0.350000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 O 1.460000 0.000000 3 H 2.063032 1.050000 0.000000 4 H 1.050000 2.063032 2.574024 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.730000 -0.077778 2 8 0 -0.000000 -0.730000 -0.077778 3 1 0 -0.700000 -1.080000 0.622222 4 1 0 0.700000 1.080000 0.622222 --------------------------------------------------------------------- Rotational constants (GHZ): 282.0949571 24.7903689 24.7094877 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 33 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 35.5701198105 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.74D-03 NBF= 33 33 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 33 33 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=16745108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -151.591636891 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19908 -19.19902 -1.10722 -0.89372 -0.55390 Alpha occ. eigenvalues -- -0.47088 -0.42840 -0.31285 -0.30809 Alpha virt. eigenvalues -- -0.03201 0.00383 0.06163 0.13999 0.14294 Alpha virt. eigenvalues -- 0.17925 0.18398 0.18607 0.20772 0.28172 Alpha virt. eigenvalues -- 0.30890 0.40454 0.43332 0.92439 0.94411 Alpha virt. eigenvalues -- 0.94679 0.97769 1.02969 1.03009 1.13046 Alpha virt. eigenvalues -- 1.13130 1.22185 1.27299 1.34185 1.47017 Alpha virt. eigenvalues -- 1.56584 1.62765 1.68269 1.69300 1.79462 Alpha virt. eigenvalues -- 1.87180 2.05240 2.27312 2.27360 2.37845 Alpha virt. eigenvalues -- 2.53124 2.60755 2.71555 2.79970 4.73019 Alpha virt. eigenvalues -- 4.89772 4.90032 5.21690 5.31103 5.67769 Alpha virt. eigenvalues -- 6.65706 6.69743 6.72663 6.83235 6.85967 Alpha virt. eigenvalues -- 6.96082 6.99717 7.01749 7.13281 7.39492 Alpha virt. eigenvalues -- 49.76080 49.80349 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.971845 0.092311 -0.023324 0.228313 2 O 0.092311 7.971845 0.228313 -0.023324 3 H -0.023324 0.228313 0.527083 -0.001218 4 H 0.228313 -0.023324 -0.001218 0.527083 Mulliken charges: 1 1 O -0.269146 2 O -0.269146 3 H 0.269146 4 H 0.269146 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 2 O -0.000000 Electronic spatial extent (au): = 69.8914 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.4077 Tot= 2.4077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.0027 YY= -10.5399 ZZ= -11.4135 XY= 3.0950 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0173 YY= 0.4455 ZZ= -0.4281 XY= 3.0950 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.7791 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4474 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.3242 XYZ= 2.2660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.5881 YYYY= -47.2631 ZZZZ= -12.8846 XXXY= -0.3912 XXXZ= -0.0000 YYYX= 2.1293 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -9.6208 XXZZ= -3.6524 YYZZ= -10.1297 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4717 N-N= 3.557011981053D+01 E-N=-4.299306587374D+02 KE= 1.508783633084D+02 Symmetry A KE= 7.734280859949D+01 Symmetry B KE= 7.353555470889D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.011376408 -0.037881431 -0.012192550 2 8 0.037881431 -0.011376408 0.012192550 3 1 -0.048629152 0.000628686 -0.032821560 4 1 -0.000628686 0.048629152 0.032821560 ------------------------------------------------------------------- Cartesian Forces: Max 0.048629152 RMS 0.029313047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056788501 RMS 0.037829458 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.36964 R2 0.00000 0.39877 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 --- 0.00501 0.16000 0.16000 0.36964 0.39877 Eigenvalues --- 0.39877 RFO step: Lambda=-2.55374989D-02 EMin= 5.01119990D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18506936 RMS(Int)= 0.01100850 Iteration 2 RMS(Cart)= 0.00965177 RMS(Int)= 0.00007277 Iteration 3 RMS(Cart)= 0.00009877 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.26D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75900 -0.02063 0.00000 -0.05220 -0.05220 2.70680 R2 1.98421 -0.05679 0.00000 -0.13384 -0.13384 1.85037 R3 1.98421 -0.05679 0.00000 -0.13384 -0.13384 1.85037 A1 1.91063 -0.02924 0.00000 -0.15758 -0.15758 1.75305 A2 1.91063 -0.02924 0.00000 -0.15758 -0.15758 1.75305 D1 1.57080 0.00118 0.00000 0.03850 0.03850 1.60930 Item Value Threshold Converged? Maximum Force 0.056789 0.000450 NO RMS Force 0.037829 0.000300 NO Maximum Displacement 0.273320 0.001800 NO RMS Displacement 0.181613 0.001200 NO Predicted change in Energy=-1.391405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.043142 0.020289 0.015218 2 8 0 -0.020289 -0.043142 1.444782 3 1 0 0.933668 -0.033428 1.665365 4 1 0 0.033428 -0.933668 -0.205365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 O 1.432376 0.000000 3 H 1.875875 0.979175 0.000000 4 H 0.979175 1.875875 2.262852 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.716188 -0.074187 2 8 0 -0.000000 -0.716188 -0.074187 3 1 0 -0.693895 -0.893663 0.593494 4 1 0 0.693895 0.893663 0.593494 --------------------------------------------------------------------- Rotational constants (GHZ): 293.0297362 26.6625686 26.6147563 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 33 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.0384636314 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.47D-03 NBF= 33 33 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 33 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385734/Gau-236648.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999940 -0.000000 -0.000000 0.010990 Ang= 1.26 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=16745108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -151.605219670 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000714245 -0.011864665 -0.011122601 2 8 0.011864665 -0.000714245 0.011122601 3 1 -0.010101605 0.002477305 0.001715696 4 1 -0.002477305 0.010101605 -0.001715696 ------------------------------------------------------------------- Cartesian Forces: Max 0.011864665 RMS 0.007917446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012656835 RMS 0.008786426 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.36D-02 DEPred=-1.39D-02 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 5.0454D-01 8.9848D-01 Trust test= 9.76D-01 RLast= 2.99D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.39672 R2 0.01701 0.36347 R3 0.01701 -0.03529 0.36347 A1 0.02608 0.00900 0.00900 0.18393 A2 0.02608 0.00900 0.00900 0.02393 0.18393 D1 0.00512 0.00751 0.00751 0.00562 0.00562 D1 D1 0.00558 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00494 0.16000 0.19969 0.32109 0.39877 Eigenvalues --- 0.41262 RFO step: Lambda=-4.15719141D-03 EMin= 4.94032532D-03 Quartic linear search produced a step of -0.00552. Iteration 1 RMS(Cart)= 0.08499722 RMS(Int)= 0.14025139 Iteration 2 RMS(Cart)= 0.07411444 RMS(Int)= 0.05867946 Iteration 3 RMS(Cart)= 0.05326266 RMS(Int)= 0.00265230 Iteration 4 RMS(Cart)= 0.00192555 RMS(Int)= 0.00000081 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.04D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70680 0.01266 0.00029 0.02543 0.02572 2.73252 R2 1.85037 -0.00943 0.00074 -0.04394 -0.04320 1.80717 R3 1.85037 -0.00943 0.00074 -0.04394 -0.04320 1.80717 A1 1.75305 0.00707 0.00087 0.01825 0.01912 1.77218 A2 1.75305 0.00707 0.00087 0.01825 0.01912 1.77218 D1 1.60930 0.00501 -0.00021 0.54691 0.54670 2.15599 Item Value Threshold Converged? Maximum Force 0.012657 0.000450 NO RMS Force 0.008786 0.000300 NO Maximum Displacement 0.252424 0.001800 NO RMS Displacement 0.210933 0.001200 NO Predicted change in Energy=-2.702839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.150367 -0.031159 0.011937 2 8 0 0.031159 -0.150367 1.448063 3 1 0 0.908572 0.100149 1.734286 4 1 0 -0.100149 -0.908572 -0.274286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 O 1.445988 0.000000 3 H 1.886426 0.956313 0.000000 4 H 0.956313 1.886426 2.463615 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.722994 -0.049254 2 8 0 0.000000 -0.722994 -0.049254 3 1 0 -0.825497 -0.914278 0.394029 4 1 0 0.825497 0.914278 0.394029 --------------------------------------------------------------------- Rotational constants (GHZ): 313.6369126 26.7198093 25.5497742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 33 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.9783067184 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.39D-03 NBF= 33 33 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 33 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385734/Gau-236648.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000000 0.000000 0.009335 Ang= 1.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=16745108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -151.606169041 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004818261 0.013783665 0.000233138 2 8 -0.013783665 -0.004818261 -0.000233138 3 1 0.011626358 0.002660954 0.000956058 4 1 -0.002660954 -0.011626358 -0.000956058 ------------------------------------------------------------------- Cartesian Forces: Max 0.013783665 RMS 0.007707424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011650552 RMS 0.007292820 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.49D-04 DEPred=-2.70D-03 R= 3.51D-01 Trust test= 3.51D-01 RLast= 5.51D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.36455 R2 0.01703 0.40685 R3 0.01703 0.00808 0.40685 A1 0.01852 -0.00966 -0.00966 0.19019 A2 0.01852 -0.00966 -0.00966 0.03019 0.19019 D1 0.00543 -0.00590 -0.00590 0.01146 0.01146 D1 D1 0.00972 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00832 0.16000 0.21400 0.36222 0.39877 Eigenvalues --- 0.42504 RFO step: Lambda=-1.91370372D-04 EMin= 8.32032874D-03 Quartic linear search produced a step of -0.35342. Iteration 1 RMS(Cart)= 0.04923444 RMS(Int)= 0.00228462 Iteration 2 RMS(Cart)= 0.00192664 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.73D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73252 0.00107 -0.00909 0.01279 0.00370 2.73622 R2 1.80717 0.01165 0.01527 0.01033 0.02560 1.83277 R3 1.80717 0.01165 0.01527 0.01033 0.02560 1.83277 A1 1.77218 -0.00472 -0.00676 -0.00620 -0.01296 1.75922 A2 1.77218 -0.00472 -0.00676 -0.00620 -0.01296 1.75922 D1 2.15599 -0.00139 -0.19321 0.06668 -0.12653 2.02946 Item Value Threshold Converged? Maximum Force 0.011651 0.000450 NO RMS Force 0.007293 0.000300 NO Maximum Displacement 0.055032 0.001800 NO RMS Displacement 0.049857 0.001200 NO Predicted change in Energy=-4.220207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.127415 -0.011972 0.010645 2 8 0 0.011972 -0.127415 1.449355 3 1 0 0.921590 0.071027 1.721094 4 1 0 -0.071027 -0.921590 -0.261094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 O 1.447944 0.000000 3 H 1.887655 0.969859 0.000000 4 H 0.969859 1.887655 2.428920 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.723972 -0.055875 2 8 0 -0.000000 -0.723972 -0.055875 3 1 0 -0.809160 -0.905634 0.447002 4 1 0 0.809160 0.905634 0.447002 --------------------------------------------------------------------- Rotational constants (GHZ): 302.1525399 26.5620730 25.6018981 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 33 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8231596821 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.46D-03 NBF= 33 33 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 33 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385734/Gau-236648.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000686 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=16745108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -151.606599256 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000108 -0.000991080 -0.002353216 2 8 0.000991080 0.000000108 0.002353216 3 1 -0.001386227 -0.000395255 -0.000786194 4 1 0.000395255 0.001386227 0.000786194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002353216 RMS 0.001239342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001619881 RMS 0.001196818 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.30D-04 DEPred=-4.22D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 8.4853D-01 3.9879D-01 Trust test= 1.02D+00 RLast= 1.33D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.34814 R2 0.00152 0.45532 R3 0.00152 0.05655 0.45532 A1 0.03154 -0.00942 -0.00942 0.18711 A2 0.03154 -0.00942 -0.00942 0.02711 0.18711 D1 0.00864 0.00080 0.00080 0.00747 0.00747 D1 D1 0.00844 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00777 0.16000 0.19991 0.36192 0.39877 Eigenvalues --- 0.51306 RFO step: Lambda=-2.73004244D-05 EMin= 7.76901349D-03 Quartic linear search produced a step of -0.03695. Iteration 1 RMS(Cart)= 0.00969483 RMS(Int)= 0.00008273 Iteration 2 RMS(Cart)= 0.00005753 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.44D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73622 0.00162 -0.00014 0.00599 0.00585 2.74207 R2 1.83277 -0.00160 -0.00095 -0.00229 -0.00323 1.82954 R3 1.83277 -0.00160 -0.00095 -0.00229 -0.00323 1.82954 A1 1.75922 -0.00063 0.00048 -0.00378 -0.00330 1.75592 A2 1.75922 -0.00063 0.00048 -0.00378 -0.00330 1.75592 D1 2.02946 -0.00020 0.00467 -0.02769 -0.02301 2.00645 Item Value Threshold Converged? Maximum Force 0.001620 0.000450 NO RMS Force 0.001197 0.000300 NO Maximum Displacement 0.011461 0.001800 NO RMS Displacement 0.009695 0.001200 NO Predicted change in Energy=-1.437210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.123295 -0.009945 0.008921 2 8 0 0.009945 -0.123295 1.451079 3 1 0 0.921671 0.064962 1.716837 4 1 0 -0.064962 -0.921671 -0.256837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 O 1.451039 0.000000 3 H 1.886794 0.968149 0.000000 4 H 0.968149 1.886794 2.417081 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.725519 -0.056841 2 8 0 -0.000000 -0.725519 -0.056841 3 1 0 -0.802404 -0.903724 0.454728 4 1 0 0.802404 0.903724 0.454728 --------------------------------------------------------------------- Rotational constants (GHZ): 302.5138942 26.4532274 25.5464436 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 33 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7918035481 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.48D-03 NBF= 33 33 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 33 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385734/Gau-236648.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000403 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=16745108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606612808 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000118561 0.000123137 -0.000176170 2 8 -0.000123137 -0.000118561 0.000176170 3 1 0.000081343 0.000076767 0.000002214 4 1 -0.000076767 -0.000081343 -0.000002214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176170 RMS 0.000110129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183687 RMS 0.000105273 Search for a local minimum. Step number 5 out of a maximum of 20 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 5 DE= -1.36D-05 DEPred=-1.44D-05 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 8.4853D-01 7.3873D-02 Trust test= 9.43D-01 RLast= 2.46D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.31304 R2 0.00437 0.45776 R3 0.00437 0.05899 0.45776 A1 0.04188 -0.01111 -0.01111 0.18973 A2 0.04188 -0.01111 -0.01111 0.02973 0.18973 D1 0.00393 0.00530 0.00530 0.00763 0.00763 D1 D1 0.01057 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00987 0.16000 0.18960 0.34184 0.39877 Eigenvalues --- 0.51850 RFO step: Lambda=-1.19604375D-06 EMin= 9.86935738D-03 Quartic linear search produced a step of -0.05144. Iteration 1 RMS(Cart)= 0.00382880 RMS(Int)= 0.00001392 Iteration 2 RMS(Cart)= 0.00000983 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.90D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74207 0.00018 -0.00030 0.00095 0.00065 2.74271 R2 1.82954 0.00009 0.00017 -0.00013 0.00003 1.82957 R3 1.82954 0.00009 0.00017 -0.00013 0.00003 1.82957 A1 1.75592 -0.00005 0.00017 -0.00089 -0.00072 1.75520 A2 1.75592 -0.00005 0.00017 -0.00089 -0.00072 1.75520 D1 2.00645 0.00010 0.00118 0.00930 0.01048 2.01694 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.004604 0.001800 NO RMS Displacement 0.003830 0.001200 NO Predicted change in Energy=-6.384347D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.125522 -0.010643 0.008870 2 8 0 0.010643 -0.125522 1.451130 3 1 0 0.921183 0.067398 1.717673 4 1 0 -0.067398 -0.921183 -0.257673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 O 1.451381 0.000000 3 H 1.886577 0.968167 0.000000 4 H 0.968167 1.886577 2.420037 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.725690 -0.056382 2 8 0 -0.000000 -0.725690 -0.056382 3 1 0 -0.805197 -0.903218 0.451052 4 1 0 0.805197 0.903218 0.451052 --------------------------------------------------------------------- Rotational constants (GHZ): 302.4553204 26.4548423 25.5269100 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 33 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7863901651 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.48D-03 NBF= 33 33 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 33 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385734/Gau-236648.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000258 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=16745108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606613549 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000030895 0.000062197 -0.000087589 2 8 -0.000062197 -0.000030895 0.000087589 3 1 0.000049005 0.000017703 0.000009405 4 1 -0.000017703 -0.000049005 -0.000009405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087589 RMS 0.000050495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098335 RMS 0.000050857 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.41D-07 DEPred=-6.38D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.06D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.28792 R2 -0.00561 0.45589 R3 -0.00561 0.05712 0.45589 A1 0.05048 -0.00742 -0.00742 0.19197 A2 0.05048 -0.00742 -0.00742 0.03197 0.19197 D1 -0.00267 0.00144 0.00144 0.00839 0.00839 D1 D1 0.00993 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00909 0.16000 0.17829 0.33301 0.39877 Eigenvalues --- 0.51442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-7.75499770D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16317 -0.16317 Iteration 1 RMS(Cart)= 0.00063291 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.97D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74271 0.00010 0.00011 0.00033 0.00043 2.74314 R2 1.82957 0.00005 0.00001 0.00009 0.00010 1.82967 R3 1.82957 0.00005 0.00001 0.00009 0.00010 1.82967 A1 1.75520 -0.00001 -0.00012 -0.00008 -0.00020 1.75500 A2 1.75520 -0.00001 -0.00012 -0.00008 -0.00020 1.75500 D1 2.01694 0.00001 0.00171 -0.00003 0.00168 2.01861 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000758 0.001800 YES RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-3.877506D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4514 -DE/DX = 0.0001 ! ! R2 R(1,4) 0.9682 -DE/DX = 0.0001 ! ! R3 R(2,3) 0.9682 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 100.5658 -DE/DX = 0.0 ! ! A2 A(1,2,3) 100.5658 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 115.5619 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.125522 -0.010643 0.008870 2 8 0 0.010643 -0.125522 1.451130 3 1 0 0.921183 0.067398 1.717673 4 1 0 -0.067398 -0.921183 -0.257673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 O 1.451381 0.000000 3 H 1.886577 0.968167 0.000000 4 H 0.968167 1.886577 2.420037 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.725690 -0.056382 2 8 0 -0.000000 -0.725690 -0.056382 3 1 0 -0.805197 -0.903218 0.451052 4 1 0 0.805197 0.903218 0.451052 --------------------------------------------------------------------- Rotational constants (GHZ): 302.4553204 26.4548423 25.5269100 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19354 -19.19348 -1.13258 -0.91361 -0.54731 Alpha occ. eigenvalues -- -0.50786 -0.43618 -0.33836 -0.29604 Alpha virt. eigenvalues -- -0.01347 0.02223 0.07335 0.14029 0.14396 Alpha virt. eigenvalues -- 0.17217 0.18438 0.18677 0.20092 0.26341 Alpha virt. eigenvalues -- 0.31286 0.46126 0.47502 0.91259 0.93125 Alpha virt. eigenvalues -- 0.94495 0.94966 1.01508 1.04236 1.08102 Alpha virt. eigenvalues -- 1.10660 1.23680 1.26052 1.32919 1.46130 Alpha virt. eigenvalues -- 1.66629 1.67256 1.67724 1.79385 1.80566 Alpha virt. eigenvalues -- 2.00052 2.05399 2.21229 2.36768 2.42007 Alpha virt. eigenvalues -- 2.55979 2.57466 2.84238 2.91590 4.72463 Alpha virt. eigenvalues -- 4.88222 4.92263 5.35678 5.53379 5.75250 Alpha virt. eigenvalues -- 6.68543 6.71890 6.74563 6.77746 6.90358 Alpha virt. eigenvalues -- 6.90915 6.98516 7.04319 7.11689 7.36577 Alpha virt. eigenvalues -- 49.79592 49.83582 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.970173 0.102138 -0.041410 0.246863 2 O 0.102138 7.970173 0.246863 -0.041410 3 H -0.041410 0.246863 0.510899 0.005883 4 H 0.246863 -0.041410 0.005883 0.510899 Mulliken charges: 1 1 O -0.277765 2 O -0.277765 3 H 0.277765 4 H 0.277765 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 2 O -0.000000 Electronic spatial extent (au): = 67.0817 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.8012 Tot= 1.8012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7629 YY= -11.6115 ZZ= -12.1170 XY= 3.0962 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4009 YY= -0.4477 ZZ= -0.9532 XY= 3.0962 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 1.1647 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4436 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.9694 XYZ= 1.7740 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.1167 YYYY= -46.7152 ZZZZ= -12.0564 XXXY= 0.4676 XXXZ= 0.0000 YYYX= 1.4315 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -8.8534 XXZZ= -3.5601 YYZZ= -10.6125 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0753 N-N= 3.678639016511D+01 E-N=-4.324636257449D+02 KE= 1.511655517460D+02 Symmetry A KE= 7.741955925920D+01 Symmetry B KE= 7.374599248678D+01 B after Tr= -0.169372 0.030761 0.003486 Rot= 0.999368 0.025136 -0.025136 -0.000000 Ang= 4.07 deg. Final structure in terms of initial Z-matrix: O O,1,B1 H,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 Variables: B1=1.45138058 B2=0.96816718 B3=0.96816718 A1=100.56579035 A2=100.56579035 D1=115.56187402 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\H2O2\ESSELMAN\11-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\H2O2 hydrogen peroxide\\0,1\O,0 .1255220936,-0.0106426725,0.0088704974\O,0.0106426725,-0.1255220936,1. 4511295026\H,0.9211831249,0.0673983973,1.7176730402\H,-0.0673983973,-0 .9211831249,-0.2576730402\\Version=ES64L-G16RevC.01\State=1-A\HF=-151. 6066135\RMSD=4.707e-09\RMSF=5.049e-05\Dipole=0.5010853,-0.5010853,0.\Q uadrupole=-0.0982384,-0.0982384,0.1964768,0.6104088,1.695045,1.695045\ PG=C02 [X(H2O2)]\\@ The archive entry for this job was punched. WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 1 minutes 48.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 11 18:45:05 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385734/Gau-236648.chk" ---------------------- H2O2 hydrogen peroxide ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.1255220936,-0.0106426725,0.0088704974 O,0,0.0106426725,-0.1255220936,1.4511295026 H,0,0.9211831249,0.0673983973,1.7176730402 H,0,-0.0673983973,-0.9211831249,-0.2576730402 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4514 calculate D2E/DX2 analytically ! ! R2 R(1,4) 0.9682 calculate D2E/DX2 analytically ! ! R3 R(2,3) 0.9682 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 100.5658 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 100.5658 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 115.5619 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.125522 -0.010643 0.008870 2 8 0 0.010643 -0.125522 1.451130 3 1 0 0.921183 0.067398 1.717673 4 1 0 -0.067398 -0.921183 -0.257673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 O 1.451381 0.000000 3 H 1.886577 0.968167 0.000000 4 H 0.968167 1.886577 2.420037 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.725690 -0.056382 2 8 0 -0.000000 -0.725690 -0.056382 3 1 0 -0.805197 -0.903218 0.451052 4 1 0 0.805197 0.903218 0.451052 --------------------------------------------------------------------- Rotational constants (GHZ): 302.4553204 26.4548423 25.5269100 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 33 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7863901651 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.48D-03 NBF= 33 33 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 33 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385734/Gau-236648.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=16745108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -151.606613549 A.U. after 1 cycles NFock= 1 Conv=0.48D-09 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 66 NOA= 9 NOB= 9 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coefficient is 0.13353701D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=16692801. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 5.70D-15 1.11D-08 XBig12= 1.09D+01 2.10D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.70D-15 1.11D-08 XBig12= 1.91D+00 4.73D-01. 9 vectors produced by pass 2 Test12= 5.70D-15 1.11D-08 XBig12= 3.08D-02 4.92D-02. 9 vectors produced by pass 3 Test12= 5.70D-15 1.11D-08 XBig12= 2.27D-04 4.72D-03. 9 vectors produced by pass 4 Test12= 5.70D-15 1.11D-08 XBig12= 5.91D-07 2.22D-04. 9 vectors produced by pass 5 Test12= 5.70D-15 1.11D-08 XBig12= 1.12D-09 1.03D-05. 4 vectors produced by pass 6 Test12= 5.70D-15 1.11D-08 XBig12= 1.39D-12 2.35D-07. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 58 with 9 vectors. Isotropic polarizability for W= 0.000000 13.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19354 -19.19348 -1.13258 -0.91361 -0.54731 Alpha occ. eigenvalues -- -0.50786 -0.43618 -0.33836 -0.29604 Alpha virt. eigenvalues -- -0.01347 0.02223 0.07335 0.14029 0.14396 Alpha virt. eigenvalues -- 0.17217 0.18438 0.18677 0.20092 0.26341 Alpha virt. eigenvalues -- 0.31286 0.46126 0.47502 0.91259 0.93125 Alpha virt. eigenvalues -- 0.94495 0.94966 1.01508 1.04236 1.08102 Alpha virt. eigenvalues -- 1.10660 1.23680 1.26052 1.32919 1.46130 Alpha virt. eigenvalues -- 1.66629 1.67256 1.67724 1.79385 1.80566 Alpha virt. eigenvalues -- 2.00052 2.05399 2.21229 2.36768 2.42007 Alpha virt. eigenvalues -- 2.55979 2.57466 2.84238 2.91590 4.72463 Alpha virt. eigenvalues -- 4.88222 4.92263 5.35678 5.53379 5.75250 Alpha virt. eigenvalues -- 6.68543 6.71890 6.74563 6.77746 6.90358 Alpha virt. eigenvalues -- 6.90915 6.98516 7.04319 7.11689 7.36577 Alpha virt. eigenvalues -- 49.79592 49.83582 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.970173 0.102138 -0.041410 0.246863 2 O 0.102138 7.970173 0.246863 -0.041410 3 H -0.041410 0.246863 0.510899 0.005883 4 H 0.246863 -0.041410 0.005883 0.510899 Mulliken charges: 1 1 O -0.277765 2 O -0.277765 3 H 0.277765 4 H 0.277765 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 2 O -0.000000 APT charges: 1 1 O -0.256963 2 O -0.256963 3 H 0.256963 4 H 0.256963 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O -0.000000 Electronic spatial extent (au): = 67.0817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8012 Tot= 1.8012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7629 YY= -11.6115 ZZ= -12.1170 XY= 3.0962 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4009 YY= -0.4477 ZZ= -0.9532 XY= 3.0962 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1647 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4436 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.9694 XYZ= 1.7740 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.1167 YYYY= -46.7152 ZZZZ= -12.0564 XXXY= 0.4676 XXXZ= 0.0000 YYYX= 1.4315 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -8.8534 XXZZ= -3.5601 YYZZ= -10.6125 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0753 N-N= 3.678639016511D+01 E-N=-4.324636259443D+02 KE= 1.511655518519D+02 Symmetry A KE= 7.741955931925D+01 Symmetry B KE= 7.374599253266D+01 Exact polarizability: 11.876 1.627 16.883 0.000 -0.000 10.826 Approx polarizability: 15.018 1.804 23.197 -0.000 0.000 13.063 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -33.5656 -13.0913 -11.4233 -0.0003 0.0007 0.0013 Low frequencies --- 394.3217 946.8428 1323.1356 Diagonal vibrational polarizability: 0.0882867 1.4572628 34.0860625 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- 394.3216 946.8428 1323.1356 Red. masses -- 1.0830 14.5476 1.1037 Frc consts -- 0.0992 7.6842 1.1384 IR Inten -- 196.5870 1.0770 93.1169 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 -0.01 -0.04 -0.00 0.67 -0.01 0.01 -0.04 0.04 2 8 -0.03 0.01 -0.04 0.00 -0.67 -0.01 0.01 -0.04 -0.04 3 1 0.37 -0.02 0.60 -0.02 0.02 0.22 -0.09 0.70 0.06 4 1 -0.37 0.02 0.60 0.02 -0.02 0.22 -0.09 0.70 -0.06 4 5 6 A B A Frequencies -- 1447.4081 3769.4158 3770.0937 Red. masses -- 1.0884 1.0675 1.0699 Frc consts -- 1.3435 8.9362 8.9596 IR Inten -- 0.1369 60.2822 14.7201 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 -0.00 -0.01 -0.04 -0.01 -0.02 0.04 0.01 0.02 2 8 0.05 0.00 -0.01 -0.04 -0.01 0.02 -0.04 -0.01 0.02 3 1 -0.03 0.70 0.08 0.59 0.12 -0.37 0.59 0.12 -0.37 4 1 0.03 -0.70 0.08 0.59 0.12 0.37 -0.59 -0.12 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 34.00548 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.966968 68.219692 70.699556 X 0.084392 0.996433 0.000000 Y 0.996433 -0.084392 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 14.51557 1.26963 1.22510 Rotational constants (GHZ): 302.45532 26.45484 25.52691 Zero-point vibrational energy 69689.8 (Joules/Mol) 16.65625 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 567.34 1362.30 1903.70 2082.50 5423.35 (Kelvin) 5424.32 Zero-point correction= 0.026543 (Hartree/Particle) Thermal correction to Energy= 0.029752 Thermal correction to Enthalpy= 0.030697 Thermal correction to Gibbs Free Energy= 0.004912 Sum of electronic and zero-point Energies= -151.580070 Sum of electronic and thermal Energies= -151.576861 Sum of electronic and thermal Enthalpies= -151.575917 Sum of electronic and thermal Free Energies= -151.601702 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.670 8.110 54.269 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.503 Rotational 0.889 2.981 16.627 Vibrational 16.892 2.149 1.139 Vibration 1 0.761 1.482 0.984 Q Log10(Q) Ln(Q) Total Bot 0.550577D-02 -2.259182 -5.201959 Total V=0 0.891119D+10 9.949936 22.910574 Vib (Bot) 0.735673D-12 -12.133315 -27.937990 Vib (Bot) 1 0.453878D+00 -0.343061 -0.789928 Vib (V=0) 0.119070D+01 0.075803 0.174543 Vib (V=0) 1 0.117528D+01 0.070142 0.161508 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779430D+07 6.891777 15.868904 Rotational 0.960187D+03 2.982356 6.867128 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000030895 0.000062197 -0.000087583 2 8 -0.000062197 -0.000030895 0.000087583 3 1 0.000049006 0.000017704 0.000009405 4 1 -0.000017704 -0.000049006 -0.000009405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087583 RMS 0.000050493 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098330 RMS 0.000050856 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.31094 R2 -0.00395 0.50930 R3 -0.00395 -0.00031 0.50930 A1 0.06967 -0.00423 0.00032 0.22336 A2 0.06967 0.00032 -0.00423 0.02055 0.22336 D1 -0.00154 0.00209 0.00209 0.00849 0.00849 D1 D1 0.00979 ITU= 0 Eigenvalues --- 0.00899 0.17404 0.20275 0.38123 0.50937 Eigenvalues --- 0.50968 Angle between quadratic step and forces= 69.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062862 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.85D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74271 0.00010 0.00000 0.00043 0.00043 2.74314 R2 1.82957 0.00005 0.00000 0.00010 0.00010 1.82967 R3 1.82957 0.00005 0.00000 0.00010 0.00010 1.82967 A1 1.75520 -0.00001 0.00000 -0.00022 -0.00022 1.75498 A2 1.75520 -0.00001 0.00000 -0.00022 -0.00022 1.75498 D1 2.01694 0.00001 0.00000 0.00168 0.00168 2.01862 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000752 0.001800 YES RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-3.884640D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4514 -DE/DX = 0.0001 ! ! R2 R(1,4) 0.9682 -DE/DX = 0.0001 ! ! R3 R(2,3) 0.9682 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 100.5658 -DE/DX = 0.0 ! ! A2 A(1,2,3) 100.5658 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 115.5619 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.708642D+00 0.180119D+01 0.600811D+01 x 0.501085D+00 0.127363D+01 0.424838D+01 y -0.501085D+00 -0.127363D+01 -0.424838D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.131951D+02 0.195531D+01 0.217557D+01 aniso 0.627511D+01 0.929876D+00 0.103463D+01 xx 0.112013D+02 0.165986D+01 0.184684D+01 yx 0.375062D+00 0.555785D-01 0.618394D-01 yy 0.112013D+02 0.165986D+01 0.184684D+01 zx 0.727877D+00 0.107860D+00 0.120011D+00 zy 0.727877D+00 0.107860D+00 0.120011D+00 zz 0.171826D+02 0.254620D+01 0.283303D+01 ---------------------------------------------------------------------- Dipole orientation: 8 0.09669222 0.12039842 0.18194856 8 -2.04759993 1.83050929 0.18194856 1 -1.36114609 3.22929442 1.14085973 1 -0.58976162 -1.27838671 1.14085973 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.708642D+00 0.180119D+01 0.600811D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.708642D+00 0.180119D+01 0.600811D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.131951D+02 0.195531D+01 0.217557D+01 aniso 0.627511D+01 0.929876D+00 0.103463D+01 xx 0.133501D+02 0.197828D+01 0.220114D+01 yx -0.280313D+01 -0.415381D+00 -0.462174D+00 yy 0.154089D+02 0.228336D+01 0.254058D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.108262D+02 0.160428D+01 0.178500D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\H2O2\ESSELMAN\11-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\H2O2 hydrogen peroxide\\0,1\O,0.1255220936,-0.0106426725,0. 0088704974\O,0.0106426725,-0.1255220936,1.4511295026\H,0.9211831249,0. 0673983973,1.7176730402\H,-0.0673983973,-0.9211831249,-0.2576730402\\V ersion=ES64L-G16RevC.01\State=1-A\HF=-151.6066135\RMSD=4.819e-10\RMSF= 5.049e-05\ZeroPoint=0.0265434\Thermal=0.0297524\ETot=-151.5768612\HTot =-151.575917\GTot=-151.6017019\Dipole=0.5010853,-0.5010853,0.\DipoleDe riv=-0.3968433,0.0404287,0.0537965,0.0392412,-0.137745,-0.1013351,-0.0 136115,-0.0029938,-0.2363019,-0.137745,0.0392412,-0.1013351,0.0404287, -0.3968433,0.0537965,-0.0029938,-0.0136115,-0.2363019,0.1771765,-0.037 8441,0.0320071,-0.0418258,0.3574118,0.0155315,0.0118278,0.0047775,0.23 63019,0.3574118,-0.0418258,0.0155315,-0.0378441,0.1771765,0.0320071,0. 0047775,0.0118278,0.2363019\Polar=11.2012873,0.375062,11.2012874,0.727 8767,0.7278767,17.1826101\Quadrupole=-0.0982384,-0.0982384,0.1964768,0 .6104088,1.695045,1.695045\PG=C02 [X(H2O2)]\NImag=0\\0.05017800,0.1160 4432,0.50740113,0.02803118,0.09733684,0.33726669,-0.03873854,-0.018247 66,-0.01122403,0.50740113,-0.02140605,-0.03873854,0.02158329,0.1160443 2,0.05017800,0.02158329,-0.01122403,-0.24420123,0.09733684,0.02803118, 0.33726669,0.01194631,0.00309607,0.01247549,-0.46798324,-0.10070927,-0 .12748733,0.45591787,0.00607100,-0.00067935,0.00856720,-0.10089272,-0. 02338576,-0.02928263,0.09761636,0.02394606,-0.03677755,-0.01217626,-0. 03346958,-0.07393655,-0.01283692,-0.05959587,0.11292698,0.02292832,0.0 9912763,-0.02338576,-0.10089272,-0.02928263,-0.00067935,0.00607100,0.0 0856720,0.00011905,-0.00279465,-0.00221289,0.02394606,-0.10070927,-0.4 6798324,-0.12748733,0.00309607,0.01194631,0.01247549,-0.00000317,0.000 11905,0.00208486,0.09761636,0.45591787,-0.01283692,-0.07393655,-0.0595 9587,-0.01217626,-0.03677755,-0.03346958,0.00208486,-0.00221289,-0.006 06217,0.02292832,0.11292698,0.09912763\\-0.00003090,-0.00006220,0.0000 8758,0.00006220,0.00003090,-0.00008758,-0.00004901,-0.00001770,-0.0000 0940,0.00001770,0.00004901,0.00000940\\\@ The archive entry for this job was punched. GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 0 minutes 49.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 11 18:45:09 2026.