Orca 6.1.1 RELEASE 1 2 11s6p2d1f 5s1p 5s3p2d1f 3s1p 0 1 O H 1 2 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2nO1H/rB:s1;/rC:0,-.0077,.1215;-.0012,.7704,-.476; 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 60 RIJ-COSX (HFX calculated with COS-X)) on IntName opt HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 37 ENuc 4.3154717878 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 60 RIJ-COSX (HFX calculated with COS-X)) on IntName opt HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 37 ENuc 4.3332602622 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 2 base "opt" pal nprocs 16 maxcore 1000 RIJCOSX DEF2-TZVP DEF2/J B3LYP D3BJ SMD(Water) 0 2 base "sp" pal nprocs 16 maxcore 1000 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2nO1H/rB:s1;/rC:0,-.0061,.1203;-.0012,.7688,-.4747; -75.735157886892 -75.735172563620 0 1 O H -0.151360 0.151360 0.998540 0.001460 0 1 O H 8.3160 0.6840 8.0000 1.0000 -0.3160 0.3160 1.8982 0.9085 0.9074 0.9074 0.9908 0.0010 0.9074 0 1 0.0000000 1.0000000 0 1 O H -0.316022 0.316022 1.024165 -0.024165 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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 -522.4367 -27.7169 -13.0446 -11.4297 -9.4454 0.5957 9.9896 10.5722 11.0596 11.3325 15.0330 32.2632 33.0492 38.7363 38.7860 42.8214 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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 -521.7386 -25.7802 -12.3434 -8.7359 -4.7177 0.7568 10.1646 11.3500 11.5494 12.1607 15.4498 33.0961 33.2278 40.2350 40.3893 DOWN 0.00 0.00 0.00 0.00 0.00 3674.70 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 -0.000079 0.049873 -0.038295 0.001247 -0.791584 0.607815 5 3674.70 0.000138 0.000014 -0.009322 0.007140 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2nO1H/rB:s1;/rC:0,-.0061,.1203;-.0012,.7688,-.4747; -75.73491208111491 4.31547178784636 -80.05039552135425 -112.60789392000305 32.55749839864880 -151.22593289132030 75.49102081020538 2.00323073218897 5.000001132348 4.000000856238 9.000001988586 -6.795579995892 -0.357303452128 -7.152883448020 0.752415 0.5 0.750000 0.002415 -0.000245806 0.752401 0.5 0.750000 0.002401 -0.000245789 0.752400 0.5 0.750000 0.002400 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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 -522.4291 -27.7467 -13.0611 -11.4346 -9.4504 0.6165 10.0416 10.5714 11.0605 11.3315 15.0493 32.2822 33.0710 38.7302 38.7803 42.7660 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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 -521.7314 -25.8128 -12.3576 -8.7411 -4.7230 0.7764 10.2181 11.3507 11.5483 12.1594 15.4670 33.1192 33.2516 40.2293 40.3835 DOWN 0.0000000 1.0000000 0 1 O H -0.315477 0.315477 1.023811 -0.023811 0 1 O H -0.148851 0.148851 0.997936 0.002064 0 1 O H 8.3155 0.6845 8.0000 1.0000 -0.3155 0.3155 1.8986 0.9090 0.9080 0.9080 0.9906 0.0010 0.9080 0 1 -0.000245789 -75.735172736623 -0.001076520 0.000206535 -0.000869985 0.683206424 -0.131140089 0.552066335 -0.524597108 0.100697579 -0.423899529 SCF 0.696037934 1.769187829 298.15 1.00 17.01 -75.73517274 0.00837158 0.00000000 0.00094418 0.00141627 -75.72444070 0.00236045 0.00837158 0.01073204 -75.72444070 0.00094421 -75.72349649 0.00065446 0.00000000 0.00321895 0.01636225 0.02023566 -75.72349649 -0.02023566 -75.74373215 -0.00855942 Orca 6.1.1 RELEASE 1 2 11s6p2d1f 5s1p 5s3p2d1f 3s1p 0 1 O H 1 2 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2nO1H/rB:s1;/rC:0,-.0061,.1203;-.0012,.7688,-.4747; 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 60 RIJ-COSX (HFX calculated with COS-X)) on IntName sp HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 37 ENuc 4.3332602622 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 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2nO1H/rB:s1;/rC:0,-.0061,.1203;-.0012,.7688,-.4747; 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 H 1.5200 1.2000 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 177 Cavity Volume 115.0278 Cavity Surface-area 116.8633 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -75.74372949007788 4.33326026223394 -80.06645832499260 -112.67962365768973 32.61316533269714 -0.01172274215553 -151.22532156337041 75.48159207329252 2.00347286549720 5.000001021734 4.000000737376 9.000001759110 -6.797974439446 0.752391 0.5 0.750000 0.002391 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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 -522.2989 -27.5731 -12.9612 -11.3435 -9.4793 1.5061 10.4464 10.6649 10.6716 11.1309 15.4654 32.6726 33.3698 38.6897 38.7271 43.1862 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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 -521.6006 -25.6255 -12.2704 -8.7706 -4.6303 1.6678 10.5997 10.9707 11.3524 12.2592 15.8807 33.4220 33.6586 40.1774 40.3301 DOWN 0.0000000 1.0000000 0 1 O H -0.385982 0.385982 1.022110 -0.022110 0 1 O H -0.179641 0.179641 0.997880 0.002120 0 1 O H 8.3860 0.6140 8.0000 1.0000 -0.3860 0.3860 1.8524 0.8611 0.8603 0.8603 0.9921 0.0008 0.8603 0 1 -0.000245789 -75.743975279401 -0.001076520 0.000016622 -0.001059898 0.683206424 -0.011302140 0.671904283 -0.524597108 0.008516067 -0.516081042 SCF 0.847228500 2.153483707