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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 4679 RIJ-COSX (HFX calculated with COS-X)) on IntName FeOOH-H2O HFTyp UHF Charge 0 Mult 3 NEL 614 Dim 1784 ENuc 19398.9381965244 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= 1.0 and then try to converge to the broken symmetry state with Ms= 0.0 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 1 8 8 1 1 1166.486900000001 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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 4679 RIJ-COSX (HFX calculated with COS-X)) on IntName FeOOH-H2O HFTyp UHF Charge 0 Mult 1 NEL 614 Dim 1784 ENuc 19398.9381965244 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) 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 Fe0 Fe1 N 110 We will now do a high-spin calculation with Ms= 0.0 and then try to converge to the broken symmetry state with Ms= 0.0 UKS RIJCOSX DEF2-SVP DEF2/J B3LYP D3BJ 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 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 1 8 8 1 1 1166.486900000001 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0 1 maxcore 2000 scf Flipspin 0,1,110 FinalMs 0.0 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 H O O H H -0.311624 -0.175093 0.534613 0.516399 -0.467596 -0.481233 0.542945 0.517509 0.031103 0.018370 0.009917 0.011462 0.033096 0.035431 -0.019972 -0.014779 0.023901 0.026801 -0.019726 -0.014704 0.009316 0.011994 0.032956 0.035502 0.028678 0.017929 -0.618639 -0.609980 0.528896 0.517110 -0.463597 -0.480874 0.520346 0.515469 0.021046 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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 4679 RIJ-COSX (HFX calculated with COS-X)) on IntName FeOOH-H2O HFTyp UHF Charge 0 Mult 1 NEL 614 Dim 1784 ENuc 19398.9381965244 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 4679 RIJ-COSX (HFX calculated with COS-X)) on IntName FeOOH-H2O HFTyp UHF Charge 0 Mult 1 NEL 614 Dim 1784 ENuc 19295.1143031023 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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1166.486900000001 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1166.486900000001 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1166.486900000001 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1166.486900000001 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1166.486900000001 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1166.486900000001 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1166.486900000001 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1166.486900000001 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1166.486900000001 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1166.486900000001 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1166.486900000001 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1166.486900000001 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1166.486900000001 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1166.486900000001 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1166.486900000001 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1166.486900000001 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1166.486900000001 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120 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 H O O H H 26.5324 26.1490 5.4731 5.5189 7.3449 7.3743 5.4379 5.5168 5.9714 5.9829 6.0326 6.0234 1.0188 1.0118 5.9575 5.9561 1.0211 1.0144 5.9569 5.9558 6.0337 6.0231 1.0180 1.0112 5.9824 5.9822 7.5699 7.5473 5.4859 5.5184 7.2887 7.3704 5.4790 5.5189 5.9929 5.9816 6.0344 6.0233 1.0178 1.0110 5.9581 5.9556 1.0202 1.0141 5.9584 5.9557 1.0199 1.0143 6.0326 6.0238 1.0158 1.0116 5.9955 5.9820 7.5637 7.5462 5.4877 5.5183 7.3208 7.3745 5.4906 5.5179 6.0004 5.9823 6.0324 6.0221 1.0173 1.0108 5.9595 5.9553 1.0199 1.0138 5.9592 5.9555 1.0200 1.0142 6.0319 6.0234 1.0169 1.0118 5.9970 5.9823 7.5661 7.5452 5.5029 5.5193 7.2905 7.3730 5.4984 5.5209 5.9946 5.9817 6.0306 6.0234 1.0154 1.0115 5.9589 5.9553 1.0197 1.0139 5.9583 5.9552 6.0336 6.0221 1.0180 1.0105 5.9930 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