Orca 5.0.4 RELEASE 1 2 7s4p1d 4s 3s2p1d 2s 0 1 2 O H H 1 2 2 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,-.0667;0,.7593,.5293;0,-.7593,.5293; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 102 RIJ-COSX (HFX calculated with COS-X)) on Scalar relativistic method Douglas-Kroll-Hess Order of DKH procedure Order 2 Mode of DKH-treatment V=V(e,N) Speed of light used Velit 137.035989 Cutoff-constant Eps 1e-10 IntName H2O HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 18 ENuc 9.1193798645 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 100 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 300 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 Smallest eigenvalue 6.156e-02 Time for diagonalization 0.046 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.000 sec Total time needed 0.047 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 102 RIJ-COSX (HFX calculated with COS-X)) on Scalar relativistic method Douglas-Kroll-Hess Order of DKH procedure Order 2 Mode of DKH-treatment V=V(e,N) Speed of light used Velit 137.035989 Cutoff-constant Eps 1e-10 IntName H2O HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 18 ENuc 9.1203358285 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 300 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 Smallest eigenvalue 6.167e-02 Time for diagonalization 0.000 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.000 sec Total time needed 0.001 sec 8 1 1 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,-.0667;0,.7593,.5293;0,-.7593,.5293; 0 1 PBE0 D4 DKH2 RIJCOSX DKH-def2-SV(P) def2-tzvp/c Opt Freq CPCM(acetonitrile) pal nprocs=4 end %maxcore 1000 geom maxiter 200 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,-.0656;0,.7606,.5288;0,-.7606,.5288; 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,-.0645;0,.7616,.5283;0,-.7616,.5283; -76.324469274406 -76.324473552002 -76.324474995176 0 1 2 O H H -0.636007 0.318004 0.318004 0 1 2 O H H 8.7394 0.6303 0.6303 8.0000 1.0000 1.0000 -0.7394 0.3697 0.3697 1.6846 0.8354 0.8354 1.6846 0.8354 0.8354 -0.0000 -0.0000 0.0000 0.8423 0.8423 0 1 0 2 -0.0000000 0 1 2 O H H -0.739351 0.369676 0.369676 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -522.0459 -27.3711 -14.3666 -10.4763 -8.3663 2.1784 4.4042 17.6185 20.4708 25.6088 25.8105 30.1567 33.3295 70.1983 70.7021 71.4768 80.7452 85.2083 0.00 0.00 0.00 0.00 0.00 0.00 1661.11 3773.41 3863.78 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 0.000000 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 -0.070250 0.000000 -0.432110 0.557507 0.000000 0.432110 0.557507 -0.000000 -0.000000 -0.050456 0.000000 0.581715 0.400418 0.000000 -0.581715 0.400418 0.000000 0.070140 -0.000000 -0.000000 -0.556634 -0.433242 -0.000000 -0.556634 0.433242 6 7 8 1661.11 3773.41 3863.78 0.004767 0.000352 0.001396 0.000000 0.000000 0.069041 0.000000 0.000000 0.018753 0.000000 -0.037366 0.000000 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,-.0645;0,.7616,.5283;0,-.7616,.5283; -76.32431195 9.11937986 -85.44369182 -123.05090054 37.60720872 -0.01215120 -153.31723542 76.99292347 1.99131594 4.999998310490 4.999998310490 9.999996620979 -6.723638621708 -0.329545779977 -7.053184401684 -0.000157320 -0.000157269 -0.000157193 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.8240 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 236 GEPOL Volume 192.7676 GEPOL Surface-area 164.6737 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -522.0400 -27.3636 -14.3920 -10.4527 -8.3639 2.1799 4.4063 17.6743 20.4229 25.6108 25.8096 30.1687 33.2771 70.2287 70.6930 71.4888 80.7544 85.2284 -0.0000000 0 1 2 O H H -0.740044 0.370022 0.370022 0 1 2 O H H -0.636243 0.318122 0.318122 0 1 2 O H H 8.7400 0.6300 0.6300 8.0000 1.0000 1.0000 -0.7400 0.3700 0.3700 1.6838 0.8353 0.8353 1.6838 0.8353 0.8353 -0.0000 -0.0000 -0.0000 0.8419 0.8419 0 1 0 2 -0.000157193 -76.324474995478 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.98681 -0.00676 0.98005 0.98005 2.49109 298.15 1.00 18.02 -76.32447500 0.02118309 0.00000250 0.00141627 0.00141627 -76.30045687 0.00283504 0.02118309 0.02401813 -76.30045687 0.00094421 -76.29951266 0.00000000 0.00000281 0.00498785 0.01644380 0.02143446 -76.29951266 -0.02143446 -76.32094712 0.00352788