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:.5535,0,0;-.5535,0,0; 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 2.8681691507 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 4.463e-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 2.8334825372 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:.5535,0,0;-.5535,0,0; 0 2 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.5598,0,0;-.5598,0,0; 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.5603,0,0;-.5603,0,0; -38.382611813907 -38.382713103233 -38.382713560218 0 1 C H -0.087733 0.087733 1.024050 -0.024050 0 1 C H 6.1641 0.8359 6.0000 1.0000 -0.1641 0.1641 1.9100 0.9065 0.9047 0.9047 1.0053 0.0018 0.9047 0 1 -0.0000000 1.0000000 0 1 C H -0.164079 0.164079 1.044750 -0.044750 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 -286.8369 -19.7904 -10.0437 -8.3443 -2.7213 4.9155 13.7532 14.2330 14.7879 18.9795 26.9154 46.3586 46.5473 46.7088 46.7252 58.8486 361.0111 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 -286.3914 -18.3181 -9.3120 -2.1351 -0.7454 5.2522 14.5761 15.1943 16.2812 19.7361 27.3591 46.9776 48.2597 48.6522 48.6936 59.5901 361.6354 DOWN 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.5603,0,0;-.5603,0,0; -38.38279298 2.86816915 -41.25096214 -56.70596599 15.45500385 -76.56654027 38.18374729 2.00521284 4.000005023225 2.999998710425 7.000003733649 -3.004541240573 -0.260285025626 -3.264826266199 0.752623 0.5 0.750000 0.002623 -0.000138887 0.752646 0.5 0.750000 0.002646 -0.000138918 0.752648 0.5 0.750000 0.002648 -0.000138920 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 -286.8839 -19.7056 -10.0405 -8.3523 -2.7277 4.7867 13.7407 14.3180 14.7750 18.9867 26.6431 46.3760 46.5375 46.7148 46.7277 58.4449 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 -286.4377 -18.2232 -9.3182 -2.1419 -0.7513 5.1261 14.6620 15.1812 16.2684 19.7427 27.0738 46.9980 48.2809 48.6392 48.6831 59.1947 361.4934 DOWN -0.0000000 1.0000000 0 1 C H -0.160512 0.160512 1.044828 -0.044828 0 1 C H -0.087939 0.087939 1.024554 -0.024554 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 -38.382713171853 -0.96988 0.35335 -0.61653 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.61653 1.56708