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:.0868,0,0;-1.0338,0,0; 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 2.8334825380 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 4.606e-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 0.000 sec Total time needed 0.001 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 2.8334809154 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 0.001 sec Total time needed 0.001 sec 6 1 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; 0 2 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 -38.382713646924 0 1 C H -0.087936 0.087936 1.024542 -0.024542 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 0.0000000 1.0000000 0 1 C H -0.160508 0.160508 1.044807 -0.044807 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 -286.8838 -19.7056 -10.0405 -8.3523 -2.7278 4.7867 13.7405 14.3181 14.7752 18.9867 26.6430 46.3757 46.5376 46.7146 46.7280 58.4450 360.8683 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 -286.4376 -18.2232 -9.3183 -2.1419 -0.7513 5.1261 14.6619 15.1812 16.2684 19.7427 27.0739 46.9979 48.2809 48.6390 48.6833 59.1946 361.4934 DOWN 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; -38.38291270 2.83348254 -41.21639523 -56.64161451 15.42521928 -76.55109759 38.16818489 2.00562583 4.000005152346 2.999998557102 7.000003709448 -3.001876289504 -0.260064094187 -3.261940383691 0.752647 0.5 0.750000 0.002647 -0.000138920 0.752647 0.5 0.750000 0.002647 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 -286.8840 -19.7057 -10.0406 -8.3524 -2.7278 4.7867 13.7405 14.3180 14.7752 18.9866 26.6430 46.3756 46.5375 46.7145 46.7279 58.4449 360.8682 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 -286.4378 -18.2232 -9.3183 -2.1419 -0.7514 5.1261 14.6619 15.1812 16.2683 19.7426 27.0738 46.9979 48.2809 48.6390 48.6833 59.1946 361.4933 DOWN -0.0000000 1.0000000 0 1 C H -0.160508 0.160508 1.044814 -0.044814 0 1 C H -0.087936 0.087936 1.024546 -0.024546 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 -38.382713770568 -0.96988 0.35337 -0.61651 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.61651 1.56703