Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385828/Gau-852567.inp" -scrdir="/scratch/webmo-1704971/385828/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 852568. 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 15-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; ------------------- H4O2 water dimer Cs ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 O 4 B4 1 A3 2 D2 0 H 5 B5 4 A4 1 D3 0 Variables: B1 0.9621 B2 0.9711 B3 3.36588 B4 0.96544 B5 0.96544 A1 105.4243 A2 117.83648 A3 54.12416 A4 105.31448 D1 14.9442 D2 -64.06739 D3 -118.94432 Add virtual bond connecting atoms O5 and H3 Dist= 3.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9621 estimate D2E/DX2 ! ! R2 R(1,3) 0.9711 estimate D2E/DX2 ! ! R3 R(3,5) 1.9413 estimate D2E/DX2 ! ! R4 R(4,5) 0.9654 estimate D2E/DX2 ! ! R5 R(5,6) 0.9654 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.4243 estimate D2E/DX2 ! ! A2 A(3,5,4) 111.526 estimate D2E/DX2 ! ! A3 A(3,5,6) 111.526 estimate D2E/DX2 ! ! A4 A(4,5,6) 105.3145 estimate D2E/DX2 ! ! A5 L(1,3,5,2,-1) 187.197 estimate D2E/DX2 ! ! A6 L(1,3,5,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,4) 122.0605 estimate D2E/DX2 ! ! D2 D(2,1,5,6) -122.0605 estimate D2E/DX2 ! ! D3 D(6,4,5,3) 121.1292 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= 24 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 1 0 0.000000 0.000000 0.962098 3 1 0 0.936127 0.000000 -0.258280 4 1 0 2.875726 -0.767547 -1.571698 5 8 0 2.728103 -0.000000 -1.004989 6 1 0 2.875726 0.767547 -1.571698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.962098 0.000000 3 H 0.971104 1.538069 0.000000 4 H 3.365882 3.908842 2.465003 0.000000 5 O 2.907327 3.363328 1.941327 0.965443 0.000000 6 H 3.365882 3.908842 2.465003 1.535095 0.965443 6 6 H 0.000000 Stoichiometry H4O2 Framework group CS[SG(H2O2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001127 1.518862 -0.000000 2 1 0 0.901662 1.851435 -0.000000 3 1 0 0.080111 0.551162 -0.000000 4 1 0 -0.481871 -1.722884 0.767547 5 8 0 -0.001127 -1.388465 0.000000 6 1 0 -0.481871 -1.722884 -0.767547 --------------------------------------------------------------------- Rotational constants (GHZ): 216.9003624 6.4180834 6.4144218 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5221949171 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 78 RedAO= T EigKep= 1.54D-03 NBF= 54 24 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 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 (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=19250091. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.927759237 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16099 -19.10141 -1.04836 -0.98930 -0.56735 Alpha occ. eigenvalues -- -0.51569 -0.43035 -0.37060 -0.34757 -0.29495 Alpha virt. eigenvalues -- -0.00164 0.05688 0.08062 0.12539 0.13645 Alpha virt. eigenvalues -- 0.14292 0.17082 0.18486 0.20458 0.22868 Alpha virt. eigenvalues -- 0.25777 0.30050 0.45273 0.47367 0.50250 Alpha virt. eigenvalues -- 0.60066 0.89684 0.91996 0.95910 1.00120 Alpha virt. eigenvalues -- 1.01906 1.02119 1.10920 1.11400 1.18141 Alpha virt. eigenvalues -- 1.19752 1.22364 1.30036 1.30742 1.41471 Alpha virt. eigenvalues -- 1.61685 1.66034 1.68226 1.69396 1.74442 Alpha virt. eigenvalues -- 1.97291 1.98532 2.03326 2.06413 2.13400 Alpha virt. eigenvalues -- 2.31062 2.36303 2.42847 2.48514 2.49778 Alpha virt. eigenvalues -- 2.58773 2.80732 2.91250 2.94504 3.05735 Alpha virt. eigenvalues -- 4.94821 4.95649 5.35557 5.39624 5.80103 Alpha virt. eigenvalues -- 5.87359 6.76099 6.78067 6.79803 6.82509 Alpha virt. eigenvalues -- 6.84294 6.88407 6.93080 6.96934 7.06405 Alpha virt. eigenvalues -- 7.16499 49.82572 49.88934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.072134 0.282013 0.274500 -0.001124 0.015439 -0.001124 2 H 0.282013 0.467108 -0.014362 0.000310 0.001361 0.000310 3 H 0.274500 -0.014362 0.402645 0.005205 -0.062907 0.005205 4 H -0.001124 0.000310 0.005205 0.420109 0.307919 -0.019086 5 O 0.015439 0.001361 -0.062907 0.307919 8.014739 0.307919 6 H -0.001124 0.000310 0.005205 -0.019086 0.307919 0.420109 Mulliken charges: 1 1 O -0.641838 2 H 0.263260 3 H 0.389714 4 H 0.286667 5 O -0.584470 6 H 0.286667 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.011136 5 O -0.011136 Electronic spatial extent (au): = 191.6833 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0145 Y= -2.8432 Z= -0.0000 Tot= 2.8433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1615 YY= -12.4530 ZZ= -12.2177 XY= 6.6534 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1159 YY= -0.1756 ZZ= 0.0597 XY= 6.6534 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0555 YYY= -9.8853 ZZZ= 0.0000 XYY= 0.4984 XXY= 1.0985 XXZ= -0.0000 XZZ= -1.1697 YZZ= -6.4467 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.8272 YYYY= -179.1690 ZZZZ= -14.3148 XXXY= -0.3607 XXXZ= 0.0000 YYYX= 19.4824 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -28.1961 XXZZ= -4.7745 YYZZ= -29.4036 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8718 N-N= 3.652219491712D+01 E-N=-4.348365753330D+02 KE= 1.524351874876D+02 Symmetry A' KE= 1.442607720662D+02 Symmetry A" KE= 8.174415421390D+00 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 0.000042266 -0.000000000 -0.000000019 2 1 0.000000612 0.000000000 -0.000003752 3 1 -0.000050401 0.000000000 -0.000014381 4 1 -0.000287270 0.000909771 0.001000073 5 8 0.000582063 0.000000000 -0.001981994 6 1 -0.000287270 -0.000909771 0.001000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001981994 RMS 0.000670503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001354261 RMS 0.000523444 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55025 R2 0.00000 0.53152 R3 0.00000 0.00000 0.04753 R4 0.00000 0.00000 0.00000 0.54319 R5 0.00000 0.00000 0.00000 0.00000 0.54319 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.00230 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 A6 0.00230 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.01486 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.04751 0.04783 Eigenvalues --- 0.12961 0.16000 0.16000 0.53151 0.54319 Eigenvalues --- 0.54319 0.55025 RFO step: Lambda=-8.25412084D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00304039 RMS(Int)= 0.00000744 Iteration 2 RMS(Cart)= 0.00000999 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 ClnCor: largest displacement from symmetrization is 8.37D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81810 -0.00000 0.00000 -0.00001 -0.00001 1.81809 R2 1.83512 -0.00004 0.00000 -0.00008 -0.00008 1.83504 R3 3.66858 -0.00000 0.00000 -0.00000 -0.00000 3.66858 R4 1.82442 -0.00135 0.00000 -0.00249 -0.00248 1.82195 R5 1.82442 -0.00135 0.00000 -0.00249 -0.00248 1.82195 A1 1.84000 -0.00000 0.00000 -0.00001 -0.00001 1.83999 A2 1.94650 -0.00013 0.00000 -0.00041 -0.00042 1.94607 A3 1.94650 -0.00012 0.00000 -0.00047 -0.00042 1.94607 A4 1.83808 0.00032 0.00000 0.00286 0.00284 1.84092 A5 3.26720 0.00001 0.00000 -0.00612 -0.00612 3.26108 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.13036 -0.00013 0.00000 -0.00215 -0.00215 2.12821 D2 -2.13036 0.00013 0.00000 0.00215 0.00215 -2.12821 D3 2.11410 -0.00001 0.00000 0.00099 0.00103 2.11513 Item Value Threshold Converged? Maximum Force 0.001354 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.006856 0.001800 NO RMS Displacement 0.003040 0.001200 NO Predicted change in Energy=-4.126903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000823 0.000000 0.000490 2 1 0 0.003431 -0.000000 0.962575 3 1 0 0.934115 -0.000000 -0.261908 4 1 0 2.875817 -0.767335 -1.570095 5 8 0 2.727365 -0.000000 -1.005551 6 1 0 2.875817 0.767335 -1.570095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.962094 0.000000 3 H 0.971062 1.538029 0.000000 4 H 3.366095 3.905615 2.463811 0.000000 5 O 2.907770 3.360556 1.941327 0.964132 0.000000 6 H 3.366095 3.905615 2.463811 1.534670 0.964132 6 6 H 0.000000 Stoichiometry H4O2 Framework group CS[SG(H2O2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001239 1.519301 -0.000000 2 1 0 0.902899 1.848176 -0.000000 3 1 0 0.076042 0.551319 -0.000000 4 1 0 -0.479555 -1.723076 0.767335 5 8 0 -0.001239 -1.388469 0.000000 6 1 0 -0.479555 -1.723076 -0.767335 --------------------------------------------------------------------- Rotational constants (GHZ): 217.1360643 6.4174478 6.4136880 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5339621611 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 78 RedAO= T EigKep= 1.54D-03 NBF= 54 24 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385828/Gau-852568.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000059 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=19250091. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -152.927763770 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0032 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 -0.000018284 0.000000000 -0.000037875 2 1 0.000017074 -0.000000000 -0.000005858 3 1 0.000001942 -0.000000000 0.000050780 4 1 -0.000050351 0.000037120 0.000151324 5 8 0.000099971 0.000000000 -0.000309696 6 1 -0.000050351 -0.000037120 0.000151324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309696 RMS 0.000095512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125918 RMS 0.000065376 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.53D-06 DEPred=-4.13D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-03 DXNew= 5.0454D-01 2.4833D-02 Trust test= 1.10D+00 RLast= 8.28D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55024 R2 -0.00003 0.53143 R3 -0.00000 0.00001 0.04753 R4 -0.00097 -0.00181 0.00041 0.52655 R5 -0.00097 -0.00181 0.00041 -0.01664 0.52655 A1 0.00001 -0.00013 -0.00001 -0.00519 -0.00519 A2 -0.00005 -0.00002 0.00003 0.00191 0.00191 A3 -0.00005 -0.00005 0.00002 0.00100 0.00100 A4 0.00027 0.00153 -0.00006 0.04201 0.04201 A5 -0.00002 0.00012 0.00002 0.00522 0.00522 A6 -0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00003 0.00032 0.00003 0.01297 0.01297 D2 0.00003 -0.00032 -0.00003 -0.01297 -0.01297 D3 0.00000 0.00011 0.00000 0.00391 0.00391 A1 A2 A3 A4 A5 A1 0.16012 A2 -0.00033 0.16027 A3 -0.00031 0.00021 0.16016 A4 0.00087 0.00168 0.00182 0.13996 A5 -0.00019 0.00036 0.00033 -0.00043 0.00255 A6 -0.00000 0.00000 0.00000 -0.00000 0.00000 D1 -0.00034 0.00084 0.00078 -0.00194 0.00050 D2 0.00034 -0.00084 -0.00078 0.00194 -0.00050 D3 -0.00003 0.00022 0.00021 -0.00108 0.00008 A6 D1 D2 D3 A6 0.00230 D1 0.00000 0.00322 D2 -0.00000 -0.00092 0.00322 D3 0.00000 0.00010 -0.00010 0.01484 ITU= 1 0 Eigenvalues --- 0.00230 0.00230 0.00250 0.04617 0.04754 Eigenvalues --- 0.11909 0.15742 0.16017 0.51310 0.53169 Eigenvalues --- 0.54319 0.55029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.50714675D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.86346 1.86346 Iteration 1 RMS(Cart)= 0.00904189 RMS(Int)= 0.00007396 Iteration 2 RMS(Cart)= 0.00010171 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 ClnCor: largest displacement from symmetrization is 2.46D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81809 -0.00001 0.00001 -0.00003 -0.00001 1.81808 R2 1.83504 -0.00001 0.00015 -0.00018 -0.00004 1.83501 R3 3.66858 0.00000 0.00000 0.00005 0.00005 3.66862 R4 1.82195 -0.00013 0.00462 -0.00530 -0.00068 1.82127 R5 1.82195 -0.00013 0.00462 -0.00530 -0.00068 1.82127 A1 1.83999 -0.00003 0.00001 -0.00023 -0.00022 1.83978 A2 1.94607 -0.00005 0.00079 -0.00102 -0.00024 1.94583 A3 1.94607 -0.00005 0.00079 -0.00105 -0.00024 1.94583 A4 1.84092 0.00013 -0.00529 0.00703 0.00172 1.84264 A5 3.26108 0.00006 0.01141 0.01002 0.02144 3.28252 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.12821 -0.00004 0.00401 -0.00270 0.00130 2.12951 D2 -2.12821 0.00004 -0.00401 0.00270 -0.00130 -2.12951 D3 2.11513 -0.00000 -0.00192 0.00257 0.00066 2.11579 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.020709 0.001800 NO RMS Displacement 0.009034 0.001200 NO Predicted change in Energy=-7.548014D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.003059 0.000000 -0.001886 2 1 0 -0.006169 -0.000000 0.960157 3 1 0 0.941618 -0.000000 -0.250949 4 1 0 2.873871 -0.767552 -1.572201 5 8 0 2.729484 -0.000000 -1.007509 6 1 0 2.873871 0.767552 -1.572201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.962087 0.000000 3 H 0.971043 1.537880 0.000000 4 H 3.361039 3.911087 2.463422 0.000000 5 O 2.905971 3.369793 1.941352 0.963774 0.000000 6 H 3.361039 3.911087 2.463422 1.535103 0.963774 6 6 H 0.000000 Stoichiometry H4O2 Framework group CS[SG(H2O2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001543 1.517333 -0.000000 2 1 0 0.897867 1.858909 -0.000000 3 1 0 0.089575 0.550574 -0.000000 4 1 0 -0.481379 -1.719518 0.767552 5 8 0 -0.001543 -1.388639 0.000000 6 1 0 -0.481379 -1.719518 -0.767552 --------------------------------------------------------------------- Rotational constants (GHZ): 217.4811286 6.4236329 6.4194554 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5444782576 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 78 RedAO= T EigKep= 1.55D-03 NBF= 54 24 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385828/Gau-852568.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000024 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') 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=19250091. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.927762574 A.U. after 9 cycles NFock= 9 Conv=0.94D-09 -V/T= 2.0032 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 0.000062908 -0.000000000 0.000133474 2 1 -0.000064767 0.000000000 0.000026505 3 1 -0.000030946 0.000000000 -0.000221583 4 1 -0.000010136 -0.000122061 -0.000125177 5 8 0.000053077 -0.000000000 0.000311959 6 1 -0.000010136 0.000122061 -0.000125177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311959 RMS 0.000115037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169024 RMS 0.000088057 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.20D-06 DEPred=-7.55D-07 R=-1.59D+00 Trust test=-1.59D+00 RLast= 2.16D-02 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55042 R2 0.00027 0.53189 R3 0.00004 0.00008 0.04754 R4 0.00119 -0.00034 0.00121 0.46642 R5 0.00119 -0.00034 0.00121 -0.07677 0.46642 A1 0.00075 0.00116 0.00015 0.00449 0.00449 A2 -0.00011 -0.00036 0.00005 -0.00836 -0.00836 A3 0.00010 0.00000 0.00009 -0.00533 -0.00533 A4 -0.00009 0.00187 -0.00029 0.07487 0.07487 A5 -0.00115 -0.00184 -0.00023 -0.00923 -0.00923 A6 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D1 0.00038 0.00092 0.00013 0.01392 0.01392 D2 -0.00038 -0.00092 -0.00013 -0.01392 -0.01392 D3 -0.00029 -0.00042 -0.00006 -0.00092 -0.00092 A1 A2 A3 A4 A5 A1 0.16333 A2 -0.00052 0.15923 A3 0.00038 -0.00074 0.15952 A4 -0.00085 0.00591 0.00503 0.12468 A5 -0.00504 0.00067 -0.00069 0.00208 0.00990 A6 -0.00000 0.00000 -0.00000 0.00000 0.00000 D1 0.00143 0.00026 0.00074 -0.00102 -0.00217 D2 -0.00143 -0.00026 -0.00074 0.00102 0.00217 D3 -0.00129 0.00018 -0.00016 0.00004 0.00199 A6 D1 D2 D3 A6 0.00230 D1 -0.00000 0.00398 D2 0.00000 -0.00168 0.00398 D3 0.00000 -0.00064 0.00064 0.01532 ITU= -1 1 0 Eigenvalues --- 0.00230 0.00230 0.00798 0.04670 0.04775 Eigenvalues --- 0.09225 0.15458 0.16351 0.41026 0.53190 Eigenvalues --- 0.54319 0.55045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.03424576D-06. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42715 0.33238 0.24047 Iteration 1 RMS(Cart)= 0.00859936 RMS(Int)= 0.00006609 Iteration 2 RMS(Cart)= 0.00009206 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 ClnCor: largest displacement from symmetrization is 3.58D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81808 0.00003 0.00001 0.00001 0.00002 1.81810 R2 1.83501 0.00004 0.00004 -0.00003 0.00001 1.83502 R3 3.66862 0.00001 -0.00003 0.00012 0.00009 3.66872 R4 1.82127 0.00017 0.00098 -0.00134 -0.00037 1.82090 R5 1.82127 0.00017 0.00098 -0.00134 -0.00037 1.82090 A1 1.83978 0.00012 0.00013 0.00008 0.00021 1.83999 A2 1.94583 -0.00005 0.00024 -0.00066 -0.00042 1.94541 A3 1.94583 -0.00001 0.00024 -0.00064 -0.00042 1.94541 A4 1.84264 -0.00003 -0.00167 0.00260 0.00094 1.84358 A5 3.28252 -0.00017 -0.01081 -0.00930 -0.02010 3.26241 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.12951 0.00002 -0.00023 -0.00218 -0.00241 2.12709 D2 -2.12951 -0.00002 0.00023 0.00218 0.00241 -2.12709 D3 2.11579 -0.00006 -0.00062 0.00049 -0.00016 2.11563 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.019970 0.001800 NO RMS Displacement 0.008608 0.001200 NO Predicted change in Energy=-1.415327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000405 0.000000 0.000219 2 1 0 0.003177 -0.000000 0.962308 3 1 0 0.934706 -0.000000 -0.261516 4 1 0 2.875341 -0.767669 -1.569637 5 8 0 2.727556 -0.000000 -1.006318 6 1 0 2.875341 0.767669 -1.569637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.962095 0.000000 3 H 0.971050 1.538016 0.000000 4 H 3.365068 3.905047 2.463039 0.000000 5 O 2.907729 3.361209 1.941402 0.963579 0.000000 6 H 3.365068 3.905047 2.463039 1.535338 0.963579 6 6 H 0.000000 Stoichiometry H4O2 Framework group CS[SG(H2O2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001366 1.519140 -0.000000 2 1 0 0.902482 1.848816 -0.000000 3 1 0 0.076777 0.551240 -0.000000 4 1 0 -0.478702 -1.722235 0.767669 5 8 0 -0.001366 -1.388589 0.000000 6 1 0 -0.478702 -1.722235 -0.767669 --------------------------------------------------------------------- Rotational constants (GHZ): 217.2223935 6.4181152 6.4141110 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5396795917 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 78 RedAO= T EigKep= 1.54D-03 NBF= 54 24 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385828/Gau-852568.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000012 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=19250091. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -152.927763612 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0032 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 -0.000024746 0.000000000 -0.000023962 2 1 0.000012483 -0.000000000 -0.000005631 3 1 0.000014137 -0.000000000 0.000035073 4 1 0.000066563 -0.000223546 -0.000280686 5 8 -0.000135000 -0.000000000 0.000555892 6 1 0.000066563 0.000223546 -0.000280686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555892 RMS 0.000182029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352383 RMS 0.000138409 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.04D-06 DEPred=-1.42D-06 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 2.5227D-01 6.1292D-02 Trust test= 7.33D-01 RLast= 2.04D-02 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55044 R2 0.00025 0.53188 R3 0.00003 0.00008 0.04753 R4 -0.00011 0.00030 0.00154 0.53684 R5 -0.00011 0.00030 0.00154 -0.00635 0.53684 A1 0.00083 0.00110 0.00012 -0.00032 -0.00032 A2 -0.00014 -0.00029 0.00019 -0.00762 -0.00762 A3 0.00008 0.00004 0.00022 -0.00661 -0.00661 A4 0.00018 0.00141 -0.00061 0.05253 0.05253 A5 -0.00121 -0.00176 -0.00018 -0.00484 -0.00484 A6 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D1 0.00007 0.00097 0.00013 0.02910 0.02910 D2 -0.00007 -0.00097 -0.00013 -0.02910 -0.02910 D3 -0.00029 -0.00038 -0.00004 0.00050 0.00050 A1 A2 A3 A4 A5 A1 0.16363 A2 -0.00055 0.15750 A3 0.00044 -0.00260 0.15752 A4 0.00027 0.00750 0.00682 0.12547 A5 -0.00529 0.00048 -0.00099 0.00140 0.01012 A6 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D1 0.00032 0.00168 0.00193 -0.00724 -0.00122 D2 -0.00032 -0.00168 -0.00193 0.00724 0.00122 D3 -0.00134 0.00016 -0.00018 0.00009 0.00205 A6 D1 D2 D3 A6 0.00230 D1 -0.00000 0.00741 D2 0.00000 -0.00511 0.00741 D3 0.00000 -0.00046 0.00046 0.01532 ITU= 1 -1 1 0 Eigenvalues --- 0.00230 0.00230 0.00938 0.04750 0.05086 Eigenvalues --- 0.10905 0.15431 0.16388 0.53168 0.53599 Eigenvalues --- 0.54319 0.55045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-8.73707007D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.35100 0.19672 0.42591 0.02637 Iteration 1 RMS(Cart)= 0.00164632 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 ClnCor: largest displacement from symmetrization is 1.70D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81810 -0.00001 -0.00000 0.00000 -0.00000 1.81809 R2 1.83502 0.00000 0.00001 0.00001 0.00002 1.83503 R3 3.66872 0.00000 -0.00008 0.00004 -0.00004 3.66868 R4 1.82090 0.00035 0.00061 0.00011 0.00072 1.82162 R5 1.82090 0.00035 0.00061 0.00011 0.00072 1.82162 A1 1.83999 -0.00002 -0.00004 0.00001 -0.00003 1.83996 A2 1.94541 0.00002 0.00039 -0.00017 0.00022 1.94564 A3 1.94541 0.00003 0.00039 -0.00016 0.00022 1.94564 A4 1.84358 -0.00011 -0.00146 0.00008 -0.00137 1.84221 A5 3.26241 0.00003 0.00351 -0.00000 0.00351 3.26592 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.12709 0.00005 0.00104 0.00005 0.00108 2.12818 D2 -2.12709 -0.00005 -0.00104 -0.00005 -0.00108 -2.12818 D3 2.11563 -0.00001 -0.00022 -0.00024 -0.00046 2.11517 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.003773 0.001800 NO RMS Displacement 0.001646 0.001200 NO Predicted change in Energy=-4.366554D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000120 0.000000 -0.000104 2 1 0 0.001342 -0.000000 0.961989 3 1 0 0.935887 -0.000000 -0.259520 4 1 0 2.875204 -0.767571 -1.570395 5 8 0 2.727951 -0.000000 -1.006155 6 1 0 2.875204 0.767571 -1.570395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.962094 0.000000 3 H 0.971059 1.538005 0.000000 4 H 3.364682 3.906562 2.463435 0.000000 5 O 2.907438 3.362735 1.941381 0.963959 0.000000 6 H 3.364682 3.906562 2.463435 1.535142 0.963959 6 6 H 0.000000 Stoichiometry H4O2 Framework group CS[SG(H2O2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001332 1.518857 -0.000000 2 1 0 0.901751 1.850621 -0.000000 3 1 0 0.079078 0.551133 -0.000000 4 1 0 -0.479762 -1.721980 0.767571 5 8 0 -0.001332 -1.388581 0.000000 6 1 0 -0.479762 -1.721980 -0.767571 --------------------------------------------------------------------- Rotational constants (GHZ): 217.1936642 6.4187709 6.4148403 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5369660772 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 78 RedAO= T EigKep= 1.54D-03 NBF= 54 24 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385828/Gau-852568.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000025 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=19250091. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -152.927764056 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0032 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 -0.000000595 0.000000000 0.000000130 2 1 -0.000000091 0.000000000 -0.000000145 3 1 -0.000003500 0.000000000 -0.000007475 4 1 -0.000013461 -0.000008711 -0.000006658 5 8 0.000031108 -0.000000000 0.000020805 6 1 -0.000013461 0.000008711 -0.000006658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031108 RMS 0.000010729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018915 RMS 0.000008171 Search for a local minimum. Step number 5 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.44D-07 DEPred=-4.37D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.23D-03 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55044 R2 0.00026 0.53185 R3 0.00002 0.00002 0.04749 R4 0.00014 -0.00006 0.00059 0.53380 R5 0.00014 -0.00006 0.00059 -0.00939 0.53380 A1 0.00084 0.00110 0.00009 -0.00034 -0.00034 A2 -0.00006 0.00049 0.00059 0.00858 0.00858 A3 0.00016 0.00079 0.00060 0.00927 0.00927 A4 0.00009 0.00092 -0.00089 0.04465 0.04465 A5 -0.00119 -0.00165 -0.00012 -0.00291 -0.00291 A6 -0.00000 -0.00000 0.00000 0.00000 0.00000 D1 -0.00007 0.00030 -0.00019 0.01697 0.01697 D2 0.00007 -0.00030 0.00019 -0.01697 -0.01697 D3 -0.00028 -0.00026 0.00003 0.00312 0.00312 A1 A2 A3 A4 A5 A1 0.16363 A2 -0.00029 0.15353 A3 0.00068 -0.00640 0.15389 A4 -0.00000 0.00934 0.00845 0.12117 A5 -0.00522 -0.00020 -0.00164 0.00209 0.00998 A6 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D1 -0.00004 0.00522 0.00539 -0.00983 -0.00069 D2 0.00004 -0.00522 -0.00539 0.00983 0.00069 D3 -0.00130 -0.00061 -0.00093 0.00041 0.00195 A6 D1 D2 D3 A6 0.00230 D1 -0.00000 0.00547 D2 0.00000 -0.00317 0.00547 D3 0.00000 0.00008 -0.00008 0.01518 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00230 0.00230 0.00938 0.04619 0.04750 Eigenvalues --- 0.10934 0.15358 0.16384 0.52624 0.53186 Eigenvalues --- 0.54319 0.55046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.97320436D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.09303 -0.08445 -0.00858 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013734 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.75D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81809 -0.00000 -0.00000 -0.00000 -0.00000 1.81809 R2 1.83503 0.00000 0.00000 0.00000 0.00000 1.83504 R3 3.66868 0.00000 -0.00000 0.00003 0.00003 3.66870 R4 1.82162 0.00001 0.00006 -0.00004 0.00001 1.82163 R5 1.82162 0.00001 0.00006 -0.00004 0.00001 1.82163 A1 1.83996 0.00000 -0.00000 0.00000 0.00000 1.83996 A2 1.94564 -0.00002 0.00002 -0.00022 -0.00020 1.94543 A3 1.94564 -0.00001 0.00002 -0.00020 -0.00020 1.94543 A4 1.84221 0.00001 -0.00012 0.00009 -0.00002 1.84219 A5 3.26592 -0.00000 0.00015 -0.00000 0.00015 3.26607 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.12818 0.00000 0.00008 0.00007 0.00015 2.12833 D2 -2.12818 -0.00000 -0.00008 -0.00007 -0.00015 -2.12833 D3 2.11517 -0.00002 -0.00004 -0.00032 -0.00037 2.11479 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000220 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-6.473094D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9621 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9711 -DE/DX = 0.0 ! ! R3 R(3,5) 1.9414 -DE/DX = 0.0 ! ! R4 R(4,5) 0.964 -DE/DX = 0.0 ! ! R5 R(5,6) 0.964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.4219 -DE/DX = 0.0 ! ! A2 A(3,5,4) 111.4768 -DE/DX = 0.0 ! ! A3 A(3,5,6) 111.4768 -DE/DX = 0.0 ! ! A4 A(4,5,6) 105.5507 -DE/DX = 0.0 ! ! A5 L(1,3,5,2,-1) 187.1237 -DE/DX = 0.0 ! ! A6 L(1,3,5,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) 121.9355 -DE/DX = 0.0 ! ! D2 D(2,1,5,6) -121.9355 -DE/DX = 0.0 ! ! D3 D(6,4,5,3) 121.1901 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000120 0.000000 -0.000104 2 1 0 0.001342 -0.000000 0.961989 3 1 0 0.935887 -0.000000 -0.259520 4 1 0 2.875204 -0.767571 -1.570395 5 8 0 2.727951 -0.000000 -1.006155 6 1 0 2.875204 0.767571 -1.570395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.962094 0.000000 3 H 0.971059 1.538005 0.000000 4 H 3.364682 3.906562 2.463435 0.000000 5 O 2.907438 3.362735 1.941381 0.963959 0.000000 6 H 3.364682 3.906562 2.463435 1.535142 0.963959 6 6 H 0.000000 Stoichiometry H4O2 Framework group CS[SG(H2O2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001332 1.518857 -0.000000 2 1 0 0.901751 1.850621 -0.000000 3 1 0 0.079078 0.551133 -0.000000 4 1 0 -0.479762 -1.721980 0.767571 5 8 0 -0.001332 -1.388581 0.000000 6 1 0 -0.479762 -1.721980 -0.767571 --------------------------------------------------------------------- Rotational constants (GHZ): 217.1936642 6.4187709 6.4148403 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16073 -19.10141 -1.04887 -0.98932 -0.56839 Alpha occ. eigenvalues -- -0.51570 -0.43011 -0.37061 -0.34766 -0.29496 Alpha virt. eigenvalues -- -0.00133 0.05692 0.08096 0.12537 0.13644 Alpha virt. eigenvalues -- 0.14304 0.17085 0.18471 0.20459 0.22850 Alpha virt. eigenvalues -- 0.25775 0.30032 0.45405 0.47453 0.50251 Alpha virt. eigenvalues -- 0.60075 0.89620 0.91961 0.95908 1.00127 Alpha virt. eigenvalues -- 1.01903 1.02116 1.11048 1.11385 1.18139 Alpha virt. eigenvalues -- 1.19776 1.22362 1.29995 1.30742 1.41500 Alpha virt. eigenvalues -- 1.61619 1.66050 1.68374 1.69395 1.74439 Alpha virt. eigenvalues -- 1.97445 1.98549 2.03272 2.06412 2.13471 Alpha virt. eigenvalues -- 2.30986 2.36767 2.42873 2.48515 2.49756 Alpha virt. eigenvalues -- 2.58778 2.80937 2.91298 2.94667 3.05742 Alpha virt. eigenvalues -- 4.94824 4.95649 5.35582 5.39637 5.80876 Alpha virt. eigenvalues -- 5.87368 6.76124 6.78037 6.79804 6.82510 Alpha virt. eigenvalues -- 6.84162 6.88455 6.93100 6.96920 7.06307 Alpha virt. eigenvalues -- 7.16500 49.82734 49.88943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.071788 0.282235 0.274750 -0.001115 0.015206 -0.001115 2 H 0.282235 0.466965 -0.014470 0.000307 0.001399 0.000307 3 H 0.274750 -0.014470 0.402322 0.005152 -0.062446 0.005152 4 H -0.001115 0.000307 0.005152 0.419245 0.308899 -0.019304 5 O 0.015206 0.001399 -0.062446 0.308899 8.012722 0.308899 6 H -0.001115 0.000307 0.005152 -0.019304 0.308899 0.419245 Mulliken charges: 1 1 O -0.641748 2 H 0.263257 3 H 0.389541 4 H 0.286815 5 O -0.584680 6 H 0.286815 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.011050 5 O -0.011050 Electronic spatial extent (au): = 191.6507 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0191 Y= -2.8434 Z= -0.0000 Tot= 2.8435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1674 YY= -12.4621 ZZ= -12.2106 XY= 6.6402 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1127 YY= -0.1821 ZZ= 0.0694 XY= 6.6402 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0613 YYY= -9.8991 ZZZ= -0.0000 XYY= 0.5223 XXY= 1.1099 XXZ= -0.0000 XZZ= -1.1661 YZZ= -6.4558 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.8162 YYYY= -179.1909 ZZZZ= -14.2960 XXXY= -0.3526 XXXZ= 0.0000 YYYX= 19.4402 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.2144 XXZZ= -4.7749 YYZZ= -29.3865 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8702 N-N= 3.653696607722D+01 E-N=-4.348678555193D+02 KE= 1.524400514809D+02 Symmetry A' KE= 1.442632059674D+02 Symmetry A" KE= 8.176845513449D+00 B after Tr= -0.000214 -0.000000 0.000208 Rot= 1.000000 0.000000 0.000117 -0.000000 Ang= 0.01 deg. Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 O,4,B4,1,A3,2,D2,0 H,5,B5,4,A4,1,D3,0 Variables: B1=0.96209413 B2=0.97105865 B3=3.36468237 B4=0.96395851 B5=0.96395851 A1=105.42186748 A2=117.74990614 A3=54.17184022 A4=105.55072692 D1=14.93794485 D2=-64.17317525 D3=-119.0253795 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\H4O2\ESSELMAN\15-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\H4O2 water dimer Cs\\0,1\O,0.00 01204255,0.0000000002,-0.0001038649\H,0.0013417084,-0.0000000015,0.961 9894931\H,0.935886571,-0.0000000001,-0.2595197891\H,2.8752044668,-0.76 75711167,-1.5703948555\O,2.7279510468,-0.0000000002,-1.006154648\H,2.8 752044681,0.767571118,-1.5703948529\\Version=ES64L-G16RevC.01\State=1- A'\HF=-152.9277641\RMSD=2.391e-09\RMSF=1.073e-05\Dipole=1.0521872,0.,- 0.3800601\Quadrupole=-3.3146308,0.0515959,3.2630349,0.,-3.6834983,0.\P G=CS [SG(H2O2),X(H2)]\\@ The archive entry for this job was punched. THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 1 minutes 58.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 15 20:28:18 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-1704971/385828/Gau-852568.chk" ------------------- H4O2 water dimer Cs ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.0001204255,0.0000000002,-0.0001038649 H,0,0.0013417084,-0.0000000015,0.9619894931 H,0,0.935886571,-0.0000000001,-0.2595197891 H,0,2.8752044668,-0.7675711167,-1.5703948555 O,0,2.7279510468,-0.0000000002,-1.006154648 H,0,2.8752044681,0.767571118,-1.5703948529 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9621 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9711 calculate D2E/DX2 analytically ! ! R3 R(3,5) 1.9414 calculate D2E/DX2 analytically ! ! R4 R(4,5) 0.964 calculate D2E/DX2 analytically ! ! R5 R(5,6) 0.964 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.4219 calculate D2E/DX2 analytically ! ! A2 A(3,5,4) 111.4768 calculate D2E/DX2 analytically ! ! A3 A(3,5,6) 111.4768 calculate D2E/DX2 analytically ! ! A4 A(4,5,6) 105.5507 calculate D2E/DX2 analytically ! ! A5 L(1,3,5,2,-1) 187.1237 calculate D2E/DX2 analytically ! ! A6 L(1,3,5,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,4) 121.9355 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,6) -121.9355 calculate D2E/DX2 analytically ! ! D3 D(6,4,5,3) 121.1901 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 0.000120 0.000000 -0.000104 2 1 0 0.001342 -0.000000 0.961989 3 1 0 0.935887 -0.000000 -0.259520 4 1 0 2.875204 -0.767571 -1.570395 5 8 0 2.727951 -0.000000 -1.006155 6 1 0 2.875204 0.767571 -1.570395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.962094 0.000000 3 H 0.971059 1.538005 0.000000 4 H 3.364682 3.906562 2.463435 0.000000 5 O 2.907438 3.362735 1.941381 0.963959 0.000000 6 H 3.364682 3.906562 2.463435 1.535142 0.963959 6 6 H 0.000000 Stoichiometry H4O2 Framework group CS[SG(H2O2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001332 1.518857 -0.000000 2 1 0 0.901751 1.850621 -0.000000 3 1 0 0.079078 0.551133 -0.000000 4 1 0 -0.479762 -1.721980 0.767571 5 8 0 -0.001332 -1.388581 0.000000 6 1 0 -0.479762 -1.721980 -0.767571 --------------------------------------------------------------------- Rotational constants (GHZ): 217.1936642 6.4187709 6.4148403 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 36.5369660772 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 78 RedAO= T EigKep= 1.54D-03 NBF= 54 24 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385828/Gau-852568.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') (A') (A') (A') (A") (A') (A') (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=19250091. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -152.927764056 A.U. after 1 cycles NFock= 1 Conv=0.54D-09 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 10 NBE= 10 NFC= 0 NFV= 0 NROrb= 78 NOA= 10 NOB= 10 NVA= 68 NVB= 68 **** Warning!!: The largest alpha MO coefficient is 0.10567711D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=19199632. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 3.78D-15 5.56D-09 XBig12= 8.18D+00 1.28D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 3.78D-15 5.56D-09 XBig12= 9.02D-01 2.37D-01. 18 vectors produced by pass 2 Test12= 3.78D-15 5.56D-09 XBig12= 8.15D-03 1.98D-02. 18 vectors produced by pass 3 Test12= 3.78D-15 5.56D-09 XBig12= 2.52D-05 1.12D-03. 18 vectors produced by pass 4 Test12= 3.78D-15 5.56D-09 XBig12= 5.41D-08 6.56D-05. 7 vectors produced by pass 5 Test12= 3.78D-15 5.56D-09 XBig12= 3.27D-11 1.66D-06. 3 vectors produced by pass 6 Test12= 3.78D-15 5.56D-09 XBig12= 2.00D-14 3.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 100 with 18 vectors. Isotropic polarizability for W= 0.000000 16.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16073 -19.10141 -1.04887 -0.98932 -0.56839 Alpha occ. eigenvalues -- -0.51570 -0.43011 -0.37061 -0.34766 -0.29496 Alpha virt. eigenvalues -- -0.00133 0.05692 0.08096 0.12537 0.13644 Alpha virt. eigenvalues -- 0.14304 0.17085 0.18471 0.20459 0.22850 Alpha virt. eigenvalues -- 0.25775 0.30032 0.45405 0.47453 0.50251 Alpha virt. eigenvalues -- 0.60075 0.89620 0.91961 0.95908 1.00127 Alpha virt. eigenvalues -- 1.01903 1.02116 1.11048 1.11385 1.18139 Alpha virt. eigenvalues -- 1.19776 1.22362 1.29995 1.30742 1.41500 Alpha virt. eigenvalues -- 1.61619 1.66050 1.68374 1.69395 1.74439 Alpha virt. eigenvalues -- 1.97445 1.98549 2.03272 2.06412 2.13471 Alpha virt. eigenvalues -- 2.30986 2.36767 2.42873 2.48515 2.49756 Alpha virt. eigenvalues -- 2.58778 2.80937 2.91298 2.94667 3.05742 Alpha virt. eigenvalues -- 4.94824 4.95649 5.35582 5.39637 5.80876 Alpha virt. eigenvalues -- 5.87368 6.76124 6.78037 6.79804 6.82510 Alpha virt. eigenvalues -- 6.84162 6.88455 6.93100 6.96920 7.06307 Alpha virt. eigenvalues -- 7.16500 49.82734 49.88943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.071788 0.282235 0.274750 -0.001115 0.015206 -0.001115 2 H 0.282235 0.466965 -0.014470 0.000307 0.001399 0.000307 3 H 0.274750 -0.014470 0.402322 0.005152 -0.062446 0.005152 4 H -0.001115 0.000307 0.005152 0.419245 0.308899 -0.019304 5 O 0.015206 0.001399 -0.062446 0.308899 8.012722 0.308899 6 H -0.001115 0.000307 0.005152 -0.019304 0.308899 0.419245 Mulliken charges: 1 1 O -0.641748 2 H 0.263257 3 H 0.389541 4 H 0.286815 5 O -0.584680 6 H 0.286815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.011050 5 O -0.011050 APT charges: 1 1 O -0.635567 2 H 0.256043 3 H 0.394443 4 H 0.283769 5 O -0.582457 6 H 0.283769 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.014919 5 O -0.014919 Electronic spatial extent (au): = 191.6507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0191 Y= -2.8434 Z= -0.0000 Tot= 2.8435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1674 YY= -12.4621 ZZ= -12.2106 XY= 6.6402 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1127 YY= -0.1821 ZZ= 0.0694 XY= 6.6402 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0613 YYY= -9.8991 ZZZ= -0.0000 XYY= 0.5223 XXY= 1.1099 XXZ= -0.0000 XZZ= -1.1661 YZZ= -6.4558 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.8162 YYYY= -179.1909 ZZZZ= -14.2960 XXXY= -0.3526 XXXZ= 0.0000 YYYX= 19.4402 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.2144 XXZZ= -4.7749 YYZZ= -29.3865 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8702 N-N= 3.653696607722D+01 E-N=-4.348678553622D+02 KE= 1.524400514296D+02 Symmetry A' KE= 1.442632059361D+02 Symmetry A" KE= 8.176845493530D+00 Exact polarizability: 14.780 1.017 18.773 0.000 0.000 15.677 Approx polarizability: 18.072 1.542 20.265 0.000 0.000 18.721 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 --- -18.2046 -2.2556 -1.8588 -0.0009 0.0006 0.0011 Low frequencies --- 141.0970 162.3737 171.7192 Diagonal vibrational polarizability: 33.7429454 227.2306842 265.9294724 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 141.0911 162.3737 171.7191 Red. masses -- 1.0661 1.7527 1.0364 Frc consts -- 0.0125 0.0272 0.0180 IR Inten -- 179.2837 110.3600 15.3121 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.06 0.02 0.19 -0.00 -0.00 -0.00 0.02 2 1 -0.00 0.00 0.77 0.16 -0.20 0.00 -0.00 0.00 0.29 3 1 0.00 -0.00 0.07 -0.37 0.16 -0.00 0.00 -0.00 -0.40 4 1 0.37 -0.21 0.13 0.27 -0.54 0.00 0.01 0.57 0.22 5 8 0.00 0.00 -0.01 -0.04 -0.12 -0.00 0.00 0.00 -0.04 6 1 -0.37 0.21 0.13 0.27 -0.54 -0.00 -0.01 -0.57 0.22 4 5 6 A' A' A" Frequencies -- 197.2072 385.0405 666.3966 Red. masses -- 1.9553 1.1124 1.0432 Frc consts -- 0.0448 0.0972 0.2730 IR Inten -- 189.7779 81.0911 155.7466 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.13 -0.00 0.01 -0.03 0.00 -0.00 0.00 -0.03 2 1 0.16 -0.56 0.00 -0.21 0.57 -0.00 0.00 -0.00 0.00 3 1 -0.43 -0.17 0.00 0.55 0.01 0.00 -0.00 0.00 0.91 4 1 0.33 -0.29 0.01 0.22 -0.34 0.01 -0.00 0.28 0.08 5 8 -0.03 0.21 -0.00 -0.06 0.04 -0.00 0.00 -0.00 -0.04 6 1 0.33 -0.29 -0.01 0.22 -0.34 -0.01 0.00 -0.28 0.08 7 8 9 A' A' A' Frequencies -- 1628.0737 1643.8423 3694.3470 Red. masses -- 1.0844 1.0769 1.0550 Frc consts -- 1.6935 1.7145 8.4837 IR Inten -- 105.9691 37.8015 335.5946 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.01 -0.00 -0.06 0.03 0.00 0.02 -0.05 0.00 2 1 0.08 -0.20 0.00 0.22 -0.58 -0.00 -0.24 -0.12 -0.00 3 1 0.24 0.02 -0.00 0.71 0.06 -0.00 -0.05 0.96 0.00 4 1 0.43 0.31 0.40 -0.14 -0.12 -0.14 0.03 0.02 -0.04 5 8 -0.05 -0.04 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 6 1 0.43 0.31 -0.40 -0.14 -0.12 0.14 0.03 0.02 0.04 10 11 12 A' A' A" Frequencies -- 3805.9546 3885.3514 3905.1008 Red. masses -- 1.0445 1.0728 1.0827 Frc consts -- 8.9141 9.5420 9.7278 IR Inten -- 15.1606 81.7901 84.7384 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 0.00 -0.05 -0.04 -0.00 -0.00 -0.00 -0.00 2 1 -0.04 -0.02 -0.00 0.90 0.36 0.00 0.00 0.00 0.00 3 1 0.00 0.07 0.00 -0.05 0.25 0.00 -0.00 0.00 -0.00 4 1 -0.32 -0.23 0.58 -0.01 -0.01 0.02 -0.35 -0.25 0.56 5 8 0.04 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.07 6 1 -0.32 -0.23 -0.58 -0.01 -0.01 -0.02 0.35 0.25 0.56 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 36.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 8.309364 281.166164 281.338446 X 0.044368 0.000000 0.999015 Y 0.999015 0.000000 -0.044368 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 10.42365 0.30805 0.30786 Rotational constants (GHZ): 217.19366 6.41877 6.41484 Zero-point vibrational energy 121340.2 (Joules/Mol) 29.00100 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 203.00 233.62 247.07 283.74 553.99 (Kelvin) 958.80 2342.43 2365.12 5315.34 5475.92 5590.15 5618.57 Zero-point correction= 0.046216 (Hartree/Particle) Thermal correction to Energy= 0.051958 Thermal correction to Enthalpy= 0.052902 Thermal correction to Gibbs Free Energy= 0.020092 Sum of electronic and zero-point Energies= -152.881548 Sum of electronic and thermal Energies= -152.875806 Sum of electronic and thermal Enthalpies= -152.874862 Sum of electronic and thermal Free Energies= -152.907672 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.604 15.973 69.055 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.674 Rotational 0.889 2.981 21.113 Vibrational 30.827 10.011 11.268 Vibration 1 0.615 1.912 2.789 Vibration 2 0.622 1.889 2.522 Vibration 3 0.626 1.877 2.417 Vibration 4 0.637 1.844 2.159 Vibration 5 0.754 1.502 1.019 Q Log10(Q) Ln(Q) Total Bot 0.573383D-09 -9.241555 -21.279467 Total V=0 0.103832D+13 12.016330 27.668623 Vib (Bot) 0.735241D-20 -20.133571 -46.359259 Vib (Bot) 1 0.144074D+01 0.158585 0.365156 Vib (Bot) 2 0.124415D+01 0.094872 0.218450 Vib (Bot) 3 0.117292D+01 0.069267 0.159493 Vib (Bot) 4 0.101217D+01 0.005252 0.012094 Vib (Bot) 5 0.467913D+00 -0.329835 -0.759473 Vib (V=0) 0.133142D+02 1.124315 2.588831 Vib (V=0) 1 0.202503D+01 0.306432 0.705586 Vib (V=0) 2 0.184086D+01 0.265020 0.610232 Vib (V=0) 3 0.177504D+01 0.249209 0.573824 Vib (V=0) 4 0.162893D+01 0.211902 0.487923 Vib (V=0) 5 0.118479D+01 0.073643 0.169569 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.849747D+07 6.929290 15.955280 Rotational 0.917752D+04 3.962726 9.124513 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000583 0.000000000 0.000000125 2 1 -0.000000090 0.000000000 -0.000000144 3 1 -0.000003513 0.000000000 -0.000007471 4 1 -0.000013462 -0.000008712 -0.000006659 5 8 0.000031111 -0.000000000 0.000020807 6 1 -0.000013462 0.000008712 -0.000006659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031111 RMS 0.000010730 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018917 RMS 0.000008172 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 R4 R5 R1 0.53896 R2 -0.00419 0.50760 R3 -0.00041 0.01244 0.01096 R4 -0.00000 -0.00084 0.00080 0.53426 R5 -0.00000 -0.00084 0.00081 -0.00448 0.53426 A1 0.02990 0.02518 0.00279 -0.00008 -0.00008 A2 -0.00005 0.00158 0.00009 -0.00312 -0.00559 A3 -0.00001 0.00050 -0.00005 -0.00646 -0.00476 A4 -0.00004 0.00022 0.00039 0.01784 0.01778 A5 -0.00089 -0.00165 -0.00006 0.00234 0.00229 A6 0.00000 -0.00000 0.00000 -0.00014 0.00014 D1 -0.00007 0.00142 -0.00023 -0.00798 -0.00770 D2 0.00007 -0.00142 0.00023 0.00797 0.00771 D3 -0.00007 0.00164 0.00023 0.00162 0.00224 A1 A2 A3 A4 A5 A1 0.14698 A2 -0.00021 0.01489 A3 -0.00002 0.00286 0.01083 A4 -0.00026 -0.02002 -0.02206 0.06482 A5 -0.00534 0.00062 -0.00125 0.00578 0.01030 A6 0.00000 -0.00305 0.00209 -0.00007 -0.00007 D1 -0.00022 0.00766 0.00913 -0.02702 -0.00233 D2 0.00022 -0.00668 -0.00980 0.02704 0.00235 D3 -0.00030 -0.00072 0.00089 0.00269 0.00246 A6 D1 D2 D3 A6 0.00331 D1 -0.00001 0.01186 D2 -0.00067 -0.01115 0.01207 D3 0.00077 -0.00158 0.00134 0.00236 ITU= 0 Eigenvalues --- 0.00072 0.00161 0.00263 0.01016 0.01061 Eigenvalues --- 0.01338 0.09938 0.14317 0.50948 0.53218 Eigenvalues --- 0.53874 0.54140 Angle between quadratic step and forces= 36.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00240326 RMS(Int)= 0.00000959 Iteration 2 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000553 ClnCor: largest displacement from symmetrization is 9.54D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81809 -0.00000 0.00000 -0.00000 -0.00000 1.81809 R2 1.83503 0.00000 0.00000 0.00002 0.00002 1.83505 R3 3.66868 0.00000 0.00000 0.00031 0.00031 3.66899 R4 1.82162 0.00001 0.00000 0.00004 0.00004 1.82166 R5 1.82162 0.00001 0.00000 0.00004 0.00004 1.82166 A1 1.83996 0.00000 0.00000 0.00007 0.00007 1.84003 A2 1.94564 -0.00002 0.00000 -0.00355 -0.00355 1.94208 A3 1.94564 -0.00001 0.00000 -0.00354 -0.00355 1.94208 A4 1.84221 0.00001 0.00000 -0.00013 -0.00014 1.84207 A5 3.26592 -0.00000 0.00000 0.00251 0.00251 3.26843 A6 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D1 2.12818 0.00000 0.00000 0.00248 0.00247 2.13065 D2 -2.12818 -0.00000 0.00000 -0.00248 -0.00247 -2.13065 D3 2.11517 -0.00002 0.00000 -0.00638 -0.00638 2.10879 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003834 0.001800 NO RMS Displacement 0.002408 0.001200 NO Predicted change in Energy=-1.129063D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9621 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9711 -DE/DX = 0.0 ! ! R3 R(3,5) 1.9415 -DE/DX = 0.0 ! ! R4 R(4,5) 0.964 -DE/DX = 0.0 ! ! R5 R(5,6) 0.964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.426 -DE/DX = 0.0 ! ! A2 A(3,5,4) 111.2732 -DE/DX = 0.0 ! ! A3 A(3,5,6) 111.2732 -DE/DX = 0.0 ! ! A4 A(4,5,6) 105.5428 -DE/DX = 0.0 ! ! A5 L(1,3,5,2,-1) 187.2674 -DE/DX = 0.0 ! ! A6 L(1,3,5,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) 122.0772 -DE/DX = 0.0 ! ! D2 D(2,1,5,6) -122.0772 -DE/DX = 0.0 ! ! D3 D(6,4,5,3) 120.8246 -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 0.111872D+01 0.284351D+01 0.948494D+01 x 0.105219D+01 0.267439D+01 0.892082D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.380060D+00 -0.966017D+00 -0.322228D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.164102D+02 0.243173D+01 0.270567D+01 aniso 0.403368D+01 0.597729D+00 0.665064D+00 xx 0.176348D+02 0.261321D+01 0.290759D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.156774D+02 0.232316D+01 0.258486D+01 zx -0.206983D+01 -0.306718D+00 -0.341269D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.159182D+02 0.235884D+01 0.262456D+01 ---------------------------------------------------------------------- Dipole orientation: 8 -0.00010729 -0.00000000 0.00028072 1 1.71063736 0.00000000 -0.61520287 1 0.13957655 -0.00000000 1.82999149 1 -0.94526293 1.45049919 6.11837439 8 -0.03695520 -0.00000000 5.49441946 1 -0.94526292 -1.45049920 6.11837439 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.111872D+01 0.284351D+01 0.948494D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.111872D+01 0.284351D+01 0.948494D+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 0.164102D+02 0.243173D+01 0.270567D+01 aniso 0.403368D+01 0.597729D+00 0.665064D+00 xx 0.147936D+02 0.219219D+01 0.243914D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.156774D+02 0.232316D+01 0.258486D+01 zx -0.104357D+01 -0.154642D+00 -0.172062D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.187594D+02 0.277986D+01 0.309301D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\H4O2\ESSELMAN\15-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\H4O2 water dimer Cs\\0,1\O,0.0001204255,0.0000000002,-0.000 1038649\H,0.0013417084,-0.0000000015,0.9619894931\H,0.935886571,-0.000 0000001,-0.2595197891\H,2.8752044668,-0.7675711167,-1.5703948555\O,2.7 279510468,-0.0000000002,-1.006154648\H,2.8752044681,0.767571118,-1.570 3948529\\Version=ES64L-G16RevC.01\State=1-A'\HF=-152.9277641\RMSD=5.44 6e-10\RMSF=1.073e-05\ZeroPoint=0.046216\Thermal=0.0519578\ETot=-152.87 58062\HTot=-152.874862\GTot=-152.9076723\Dipole=1.0521872,0.,-0.380060 2\DipoleDeriv=-0.6766664,0.,0.1796464,0.,-0.7425925,0.,0.1519567,0.,-0 .4874432,0.2757536,0.,-0.0754472,0.,0.3541475,0.,-0.0384984,0.,0.13822 86,0.51184,0.,-0.1804888,0.,0.3351857,0.,-0.200361,0.,0.3363026,0.3386 277,0.0092473,0.0322685,-0.0000184,0.2825663,-0.0425521,0.0461011,-0.0 537004,0.2301139,-0.7881826,0.,0.0117527,0.,-0.5118732,0.,-0.0052996,0 .,-0.4473157,0.3386277,-0.0092473,0.0322685,0.0000184,0.2825663,0.0425 521,0.0461011,0.0537004,0.2301139\Polar=17.6347995,0.,15.6774492,-2.06 98333,0.,15.9182176\Quadrupole=-3.3146311,0.0515961,3.2630349,0.,-3.68 3498,0.\PG=CS [SG(H2O2),X(H2)]\NImag=0\\0.50961932,0.,0.00407626,-0.10 691637,0.,0.59865682,-0.04326904,0.,-0.03187498,0.04442376,0.,-0.00046 525,0.,0.,0.00051349,0.02434336,0.,-0.52388728,-0.01581642,0.,0.539004 35,-0.45774541,0.,0.13301155,0.00058837,0.,-0.00824686,0.45634625,0.,- 0.00686637,0.,0.,-0.00005598,0.,0.,0.01381459,0.07716274,0.,-0.0749808 0,0.04788167,0.,-0.01551596,-0.12288652,0.,0.09421221,-0.00109415,-0.0 0146692,-0.00067992,0.00006766,-0.00001210,-0.00002615,0.00135538,0.00 366039,0.00201376,0.01676664,-0.00114899,-0.00068745,0.00063900,-0.000 04364,0.00017526,-0.00001038,0.00201277,0.00086143,-0.00112207,-0.0580 4748,0.37099842,0.00003402,0.00075997,0.00005281,0.00000143,-0.0001999 6,0.00001016,-0.00013342,-0.00150890,-0.00055260,-0.05293204,0.2225125 8,0.19740104,-0.00641659,0.,0.00713963,-0.00187840,0.,-0.00022778,-0.0 0189997,0.,-0.00618542,-0.01805634,0.04996924,0.05634423,0.04630763,0. ,0.00463025,0.,0.,-0.00034277,0.,0.,-0.00861510,0.,0.06312420,-0.34182 103,-0.24969222,0.,0.68796968,0.00534222,0.,0.00010564,-0.00019313,0., 0.00037857,-0.00161132,0.,-0.00261026,0.05493856,-0.19389059,-0.209092 59,-0.11341489,0.,0.42031123,-0.00109415,0.00146692,-0.00067992,0.0000 6766,0.00001210,-0.00002615,0.00135538,-0.00366039,0.00201376,0.000960 81,0.00725809,-0.00331422,-0.01805634,-0.06312420,0.05493856,0.0167666 4,0.00114899,-0.00068745,-0.00063900,0.00004364,0.00017526,0.00001038, -0.00201277,0.00086143,0.00112207,-0.00725809,-0.02952664,0.02812853,- 0.04996925,-0.34182103,0.19389059,0.05804748,0.37099842,0.00003402,-0. 00075997,0.00005281,0.00000143,0.00019996,0.00001016,-0.00013342,0.001 50890,-0.00055260,-0.00331422,-0.02812853,0.01218118,0.05634423,0.2496 9222,-0.20909259,-0.05293204,-0.22251258,0.19740104\\0.00000058,0.,-0. 00000013,0.00000009,0.,0.00000014,0.00000351,0.,0.00000747,0.00001346, 0.00000871,0.00000666,-0.00003111,0.,-0.00002081,0.00001346,-0.0000087 1,0.00000666\\\@ The archive entry for this job was punched. WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 1 minutes 8.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 15 20:28:23 2026.