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Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 4761 RIJ-COSX (HFX calculated with COS-X)) on IntName FeO-3H2O HFTyp UHF Charge 0 Mult 6 NEL 625 Dim 1833 ENuc 19931.3645639730 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 5.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Fe1 We will now do a high-spin calculation with Ms= 2.5 and then try to converge to the broken symmetry state with Ms= 0.5 UKS RIJCOSX DEF2-SVP DEF2/J B3LYP D3BJ pal nprocs 64 %basis newgto Fe "def2-TZVP" end newgto O "def2-TZVP" end newgto N "def2-TZVP" end end 26 26 6 6 7 7 6 6 6 6 6 6 1 1 6 6 1 1 6 6 6 6 1 1 6 6 7 7 6 6 7 7 6 6 6 6 6 6 1 1 6 6 1 1 6 6 1 1 6 6 1 1 6 6 7 7 6 6 7 7 6 6 6 6 6 6 1 1 6 6 1 1 6 6 1 1 6 6 1 1 6 6 7 7 6 6 7 7 6 6 6 6 6 6 1 1 6 6 1 1 6 6 6 6 1 1 6 6 7 7 7 1 1 1 1 8 8 1 1 8 1 1 8 1 1 1182.486300000001 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124 Fe Fe C C N N C C C C C C H H C C H H C C C C H H C C N N C C N N C C C C C C H H C C H H C C H H C C H H C C N N C C N N C C C C C C H H C C H H C C H H C C H H C C N N C C N N C C C C C C H H C C H H C C C C H H C C N N N H H H H O O H H O H H O H H 1 1 2 2 3 3 2 2 2 2 2 2 4 4 2 2 4 4 2 2 2 2 4 4 2 2 3 3 2 2 3 3 2 2 2 2 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 3 3 2 2 3 3 2 2 2 2 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 3 3 2 2 3 3 2 2 2 2 2 2 4 4 2 2 4 4 2 2 2 2 4 4 2 2 3 3 3 4 4 4 4 5 5 6 6 5 6 6 5 6 6 1182.486300000001 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Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 4761 RIJ-COSX (HFX calculated with COS-X)) on IntName FeO-3H2O HFTyp UHF Charge 0 Mult 2 NEL 625 Dim 1833 ENuc 19931.3645639730 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 4761 RIJ-COSX (HFX calculated with COS-X)) on IntName FeO-3H2O HFTyp UHF Charge 0 Mult 2 NEL 625 Dim 1833 ENuc 19814.9918748859 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 UKS RIJCOSX DEF2-SVP DEF2/J B3LYP D3BJ Opt Freq MORead moinp "start.gbw" pal nprocs 64 %basis newgto Fe "def2-TZVP" end newgto O "def2-TZVP" end newgto N "def2-TZVP" end end 26 26 6 6 7 7 6 6 6 6 6 6 1 1 6 6 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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1182.486300000001 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