Orca 6.1.1 RELEASE 1 11s6p2d1f 5s3p2d1f 0 1 O O 1 1 31.9988 AuxInfo=1/0/N:1,2/E:(1,2)/CRV:1.1,2.1/rA:2nO1O1/rB:s1;/rC:0,0,.6004;0,0,-.6004; 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 98 RIJ-COSX (HFX calculated with COS-X)) on IntName opt HFTyp UHF Charge 0 Mult 3 NEL 16 Dim 62 ENuc 28.2061781927 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) 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 98 RIJ-COSX (HFX calculated with COS-X)) on IntName opt HFTyp UHF Charge 0 Mult 3 NEL 16 Dim 62 ENuc 28.1166610887 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 RIJCOSX DEF2-TZVP DEF2/J B3LYP D3BJ Opt Freq 0 3 base "opt" pal nprocs 16 maxcore 1000 RIJCOSX DEF2-TZVP DEF2/J B3LYP D3BJ SMD(Water) 0 3 base "sp" pal nprocs 16 maxcore 1000 31.9988 AuxInfo=1/0/N:1,2/E:(1,2)/CRV:1.1,2.1/rA:2nO1O1/rB:s1;/rC:0,0,.6019;0,0,-.6019; 31.9988 AuxInfo=1/0/N:1,2/E:(1,2)/CRV:1.1,2.1/rA:2nO1O1/rB:s1;/rC:0,0,.6023;0,0,-.6023; -150.330348147349 -150.330368894800 -150.330368661909 0 1 O O -0.000000 0.000000 1.000000 1.000000 0 1 O O 8.0000 8.0000 8.0000 8.0000 -0.0000 0.0000 2.3607 2.3607 1.8188 1.8188 0.5418 0.5418 1.8188 0 1 -0.0000000 2.0000000 0 1 O O -0.000000 0.000000 1.000000 1.000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.8611 -524.8566 -35.7859 -22.8763 -15.5597 -15.5597 -15.1590 -8.5127 -8.5127 4.5826 8.4587 9.7903 9.7903 11.1373 11.4521 12.7937 12.7937 19.9397 32.6617 32.6623 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.0244 -524.0160 -34.2448 -20.4363 -14.0884 -12.7646 -12.7646 -3.1983 -3.1983 5.4683 8.8474 10.4866 10.4866 11.5094 11.7802 13.6893 13.6893 20.4469 DOWN 0.00 0.00 0.00 0.00 0.00 1635.14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.707107 0.000000 0.000000 0.707107 5 1635.14 0.000000 0.000000 -0.000000 0.000000 31.9988 AuxInfo=1/0/N:1,2/E:(1,2)/CRV:1.1,2.1/rA:2nO1O1/rB:s1;/rC:0,0,.6023;0,0,-.6023; -150.32989261785372 28.20617819271419 -178.53606819508536 -262.19317048987818 83.65710229479282 -300.20464238242823 149.87474976457455 2.00303682143920 8.999998475418 7.000000273489 15.999998748907 -13.048141314669 -0.674344415835 -13.722485730504 2.008932 1.0 2.000000 0.008932 -0.000455529 2.008977 1.0 2.000000 0.008977 -0.000455522 2.008986 1.0 2.000000 0.008986 -0.000455521 2.008987 1.0 2.000000 0.008987 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.8738 -524.8695 -35.7040 -22.9090 -15.5252 -15.5252 -15.1437 -8.5472 -8.5472 4.4868 8.4568 9.7973 9.7973 11.0708 11.4628 12.7880 12.7880 19.9128 32.6898 32.6904 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.0371 -524.0289 -34.1579 -20.4680 -14.0769 -12.7272 -12.7272 -3.2339 -3.2339 5.3838 8.8451 10.4962 10.4962 11.5199 11.7003 13.6817 13.6817 20.4174 DOWN -0.0000000 2.0000000 0 1 O O -0.000000 0.000000 1.000000 1.000000 0 1 O O -0.000000 0.000000 1.000000 1.000000 0 1 O O 8.0000 8.0000 8.0000 8.0000 -0.0000 0.0000 2.3625 2.3625 1.8207 1.8207 0.5419 0.5419 1.8207 0 1 -0.000455521 -150.330369366349 0.000000000 -0.000000000 -0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -0.000000013 -0.000000013 SCF 0.000000013 0.000000034 298.15 1.00 32.00 -150.33036937 0.00372513 0.00000279 0.00094418 0.00141627 -150.32428099 0.00236324 0.00372513 0.00608837 -150.32428099 0.00094421 -150.32333679 0.00103729 0.00000314 0.00497339 0.01725741 0.02327123 -150.32333679 -0.02327123 -150.34660802 -0.01623865 Orca 6.1.1 RELEASE 1 11s6p2d1f 5s3p2d1f 0 1 O O 1 1 31.9988 AuxInfo=1/0/N:1,2/E:(1,2)/CRV:1.1,2.1/rA:2nO1O1/rB:s1;/rC:0,0,.6023;0,0,-.6023; 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 98 RIJ-COSX (HFX calculated with COS-X)) on IntName sp HFTyp UHF Charge 0 Mult 3 NEL 16 Dim 62 ENuc 28.1166610887 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 31.9988 AuxInfo=1/0/N:1,2/E:(1,2)/CRV:1.1,2.1/rA:2nO1O1/rB:s1;/rC:0,0,.6023;0,0,-.6023; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM O 1.5200 Element-dependent radii Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) Cavity surface points 178 Cavity Volume 154.3566 Cavity Surface-area 143.8862 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -150.33057050464848 28.11666108874910 -178.44654414116928 -262.00603902311298 83.55949488194368 -0.00068411023297 -300.18421680338145 149.85364629873297 2.00318259994131 8.999998455320 7.000000257053 15.999998712373 -13.044582869193 -0.674132669527 -13.718715538721 2.008951 1.0 2.000000 0.008951 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.6528 -524.6484 -35.4547 -22.7022 -15.2784 -15.2784 -14.9519 -8.3256 -8.3256 4.6395 8.6817 10.0572 10.0572 11.2177 11.6601 12.9407 12.9407 20.1113 32.9513 32.9515 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -523.8168 -523.8085 -33.9091 -20.2651 -13.8871 -12.4794 -12.4794 -3.0188 -3.0188 5.5251 9.0816 10.7544 10.7544 11.7072 11.8585 13.8378 13.8378 20.6182 DOWN 0.0000000 2.0000000 0 1 O O -0.000000 0.000000 1.000000 1.000000 0 1 O O -0.000000 0.000000 1.000000 1.000000 0 1 O O 8.0000 8.0000 8.0000 8.0000 -0.0000 0.0000 2.3660 2.3660 1.8245 1.8245 0.5415 0.5415 1.8245 0 1 -0.000455521 -150.331026025369 0.000000000 0.000000000 0.000000000 0.000000000 -0.000000000 -0.000000000 0.000000000 -0.000000188 -0.000000188 SCF 0.000000188 0.000000478