Orca 3.0.1 RELEASE 1 2 3 4 7s4p1d 4s 7s4p1d 10s7p1d 3s2p1d 2s 3s2p1d 4s3p1d 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 C C C C C C H H H H O O H H O H H C H C H C O S C H H H 1 1 1 1 1 1 2 2 2 2 3 3 2 2 3 2 2 1 2 1 2 1 3 4 1 2 2 2 216.1696 Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation P86 LDAOpt PW91-LDA PostSCFGGA off RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 623 IntName run HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 240 ENuc 979.4300711017 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 3.039e-04 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 0.010 sec Total time needed 0.030 sec Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation P86 LDAOpt PW91-LDA PostSCFGGA off RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 623 IntName run HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 240 ENuc 980.9331809593 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 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