Orca 6.0.0 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 C H H H H 1 2 2 2 2 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:-4.5202,2.7921,-.0076;-3.4822,3.0583,-.188;-5.0353,3.6324,.4501;-4.5637,1.9344,.6581;-4.9995,2.5434,-.9505; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 RI-approximation to the Coulomb term is turned on functions 93 RIJ-ON(X) (HFX calculated with O(N)) on IntName CH4_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 23 ENuc 13.4773173420 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 COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS 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 250 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 PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 RI-approximation to the Coulomb term is turned on functions 93 RIJ-ON(X) (HFX calculated with O(N)) on IntName CH4_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 23 ENuc 13.4773503313 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 COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS 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 250 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 6 1 1 1 1 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:-4.5202,2.7921,-.0076;-3.4822,3.0583,-.188;-5.0353,3.6324,.4501;-4.5637,1.9344,.6581;-4.9995,2.5434,-.9505; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 -40.426627761431 0 1 2 3 4 C H H H H -0.522563 0.130639 0.130645 0.130639 0.130640 0 1 2 3 4 C H H H H 6.8810 0.7798 0.7797 0.7798 0.7798 6.0000 1.0000 1.0000 1.0000 1.0000 -0.8810 0.2202 0.2203 0.2202 0.2202 3.7476 0.9164 0.9164 0.9164 0.9164 3.7476 0.9164 0.9164 0.9164 0.9164 0.0000 0.0000 0.0000 0.0000 0.0000 0.9369 0.9369 0.9369 0.9369 0 1 0 2 0 3 0 4 0.0000000 0 1 2 3 4 C H H H H -0.880995 0.220245 0.220261 0.220244 0.220245 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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 -283.3701 -21.0968 -12.1202 -12.1199 -12.1194 4.7617 5.9673 5.9677 5.9677 13.8086 13.8090 13.8092 28.2580 28.2590 28.2594 29.0272 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:-4.5202,2.7922,-.0075;-3.4822,3.0583,-.188;-5.0353,3.6324,.4501;-4.5637,1.9344,.6581;-4.9995,2.5434,-.9504; -40.42712165214622 13.47731734195512 -53.90443899410134 -79.89126002914678 25.98682103504544 -80.50797098035608 40.08084932820985 2.00863934596547 5.000013902867 5.000013902867 10.000027805735 -3.654369045007 -0.399144693291 -4.053513738298 -0.000682780 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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 -283.3701 -21.0968 -12.1202 -12.1199 -12.1193 4.7618 5.9673 5.9677 5.9678 13.8086 13.8090 13.8091 28.2580 28.2590 28.2596 29.0273 0.0000000 0 1 2 3 4 C H H H H -0.881003 0.220246 0.220263 0.220247 0.220247 0 1 2 3 4 C H H H H -0.522565 0.130640 0.130646 0.130639 0.130640 0 1 2 3 4 C H H H H 6.8810 0.7798 0.7797 0.7798 0.7798 6.0000 1.0000 1.0000 1.0000 1.0000 -0.8810 0.2202 0.2203 0.2202 0.2202 3.7476 0.9164 0.9164 0.9164 0.9164 3.7476 0.9164 0.9164 0.9164 0.9164 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9369 0.9369 0.9369 0.9369 0 1 0 2 0 3 0 4 -0.000682780 -40.426627761818 -0.000007913 -0.000000482 -0.000008395 -0.000181909 0.000150485 -0.000031424 -0.000085222 0.000051644 -0.000033577 SCF 0.000046748 0.000118824