Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 C H 1 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7071,2.5008,-.1535;-4.9504,2.9238,-1.1201; 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 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 60 RIJ-ON(X) (HFX calculated with O(N)) on functions 60 RIJ-COSX (HFX calculated with COS-X)) on IntName CH_opt_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 17 ENuc 2.9324475866 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 20 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 COSX micro iterations for RIJONX calc off CNVSOSCF 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 CNVRico off 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 TolErr 5.000e-07 Smallest eigenvalue 4.208e-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 0.001 sec Total time needed 0.002 sec 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 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 60 RIJ-ON(X) (HFX calculated with O(N)) on functions 60 RIJ-COSX (HFX calculated with COS-X)) on IntName CH_opt_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 17 ENuc 2.8334766081 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 COSX micro iterations for RIJONX calc off CNVSOSCF 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 CNVRico off 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 TolErr 5.000e-07 Smallest eigenvalue 4.606e-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 0.002 sec Total time needed 0.002 sec 6 1 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7071,2.5008,-.1535;-4.9504,2.9238,-1.1201; 0 2 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7033,2.4941,-.1381;-4.9543,2.9305,-1.1355; 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7029,2.4935,-.1367;-4.9546,2.9311,-1.1368; -38.381879518229 -38.382706520602 -38.382712408946 0 1 C H -0.087040 0.087040 1.023236 -0.023236 0 1 C H 6.1705 0.8295 6.0000 1.0000 -0.1705 0.1705 1.9042 0.9006 0.8988 0.8988 1.0053 0.0018 0.8988 0 1 -0.0000000 1.0000000 0 1 C H -0.170458 0.170458 1.044801 -0.044801 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 0.0000 0.0000 -286.7533 -19.9486 -10.0481 -8.3309 -2.7103 5.1455 13.7740 14.0735 14.8097 18.9764 27.4394 46.3235 46.5638 46.6715 46.7418 59.5872 361.2830 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 0.0000 0.0000 0.0000 -286.3088 -18.4934 -9.2999 -2.1232 -0.7353 5.4769 14.4159 15.2167 16.3031 19.7349 27.9057 46.9375 48.2182 48.6742 48.7115 60.3145 361.9061 DOWN 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7029,2.4935,-.1366;-4.9546,2.9311,-1.1369; -38.38203007 2.93244759 -41.31447765 -56.82394810 15.50947045 -76.59516555 38.21313548 2.00441980 3.999999810989 3.000001953156 7.000001764145 -3.009449384544 -0.260684000396 -3.270133384941 0.752583 0.5 0.750000 0.002583 -0.000138847 0.752641 0.5 0.750000 0.002641 -0.000138911 0.752648 0.5 0.750000 0.002648 -0.000138919 0.752648 0.5 0.750000 0.002648 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 0.0000 0.0000 -286.8841 -19.7056 -10.0406 -8.3522 -2.7276 4.7868 13.7396 14.3180 14.7743 18.9861 26.6425 46.3750 46.5371 46.7136 46.7271 58.4446 360.8685 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 0.0000 0.0000 0.0000 -286.4379 -18.2231 -9.3183 -2.1417 -0.7513 5.1262 14.6619 15.1805 16.2680 19.7425 27.0735 46.9972 48.2803 48.6388 48.6831 59.1944 361.4936 DOWN 0.0000000 1.0000000 0 1 C H -0.160458 0.160458 1.044833 -0.044833 0 1 C H -0.087914 0.087914 1.024555 -0.024555 0 1 C H 6.1605 0.8395 6.0000 1.0000 -0.1605 0.1605 1.9132 0.9097 0.9079 0.9079 1.0053 0.0018 0.9079 0 1 -0.000138920 -38.382712466957 -0.21789 0.07940 -0.13849 0.37883 -0.13805 0.24079 -0.86584 0.31556 -0.55028 0.61642 1.56681