Orca 3.0.1 RELEASE 1 2 7s4p1d 4s1p 3s2p1d 2s1p 0 1 2 O H H 1 2 2 15.9994 A 1 0 2 90.0000 0.306850 Method Hartree-Fock(GTOs) IntName run HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 24 ENuc 8.8410201246 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy 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 3.842e-02 Time for diagonalization 0.020 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 0.020 sec Method Hartree-Fock(GTOs) IntName run HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 24 ENuc 9.2800528828 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy 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 3.527e-02 Time for diagonalization 0.001 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 0 1 HF def2-SVP TightSCF Opt PAL NPROCS 8 END geom Constraints { A 1 0 2 90.0 C} 15.9994 15.9994 15.9994 -75.950410592070 -75.954699593648 -75.954785575489 -75.954788005663 0 1 2 O H H -0.201292 0.100646 0.100646 0 1 2 O H H 8.3564 0.8218 0.8218 8.0000 1.0000 1.0000 -0.3564 0.1782 0.1782 1.9750 0.9929 0.9929 1.9750 0.9929 0.9929 0.0000 -0.0000 0.0000 0.9875 0.9875 0 1 0 2 0.0000000 0 1 2 O H H -0.356392 0.178196 0.178196 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -559.4645 -35.6436 -17.7890 -16.0366 -13.6210 4.5134 6.7661 19.7516 23.7425 32.2886 32.5736 35.0077 37.5602 40.2168 44.7095 46.6980 57.1889 67.1384 68.8441 89.4869 91.1501 94.3131 104.2111 115.3380 15.9994 -75.95041059 8.84102012 -84.79143072 -122.35596574 37.56453502 -151.61440616 75.66399557 2.00378535 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -559.2463 -36.3163 -18.3863 -16.2933 -13.7028 4.6957 7.0116 20.5752 25.1077 32.3116 32.6110 34.8951 37.6264 39.9050 45.0975 46.7181 58.8832 69.9993 71.9118 90.6939 92.5604 96.0377 105.4307 117.1475 -0.0000000 0 1 2 O H H -0.309755 0.154878 0.154878 0 1 2 O H H -0.153105 0.076553 0.076553 0 1 2 O H H 8.3098 0.8451 0.8451 8.0000 1.0000 1.0000 -0.3098 0.1549 0.1549 2.0050 1.0113 1.0113 2.0050 1.0113 1.0113 -0.0000 -0.0000 0.0000 1.0025 1.0025 0 1 0 2 -75.954788006752 0.79298 -0.14463 0.64835 0.79298 -0.14463 0.64835 0.00000 0.00000 0.00000 0.91690 2.33059