Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 C H H 1 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5538,2.6205,0;-5.4838,2.6205,0;-7.368,2.8109,-.679; 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 71 RIJ-ON(X) (HFX calculated with O(N)) on functions 71 RIJ-COSX (HFX calculated with COS-X)) on IntName CH2_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 8 Dim 19 ENuc 6.1779345899 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 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 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 Smallest eigenvalue 3.782e-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 71 RIJ-ON(X) (HFX calculated with O(N)) on functions 71 RIJ-COSX (HFX calculated with COS-X)) on IntName CH2_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 8 Dim 19 ENuc 6.0456125869 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 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 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 Smallest eigenvalue 3.110e-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 6 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5538,2.6205,0;-5.4838,2.6205,0;-7.368,2.8109,-.679; 0 1 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:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5793,2.604,.0589;-5.5046,2.6324,-.0422;-7.3216,2.8156,-.6958; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.6133,2.5793,.147;-5.553,2.6513,-.1097;-7.2393,2.8214,-.7164; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.636,2.5629,.2054;-5.5951,2.6649,-.1581;-7.1745,2.8242,-.7263; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.63,2.5673,.1899;-5.5795,2.6608,-.1437;-7.196,2.8239,-.7252; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.6304,2.567,.191;-5.5802,2.6611,-.1446;-7.1949,2.8239,-.7254; -39.006542401462 -39.017980010202 -39.029852849656 -39.031360542056 -39.031612724451 -39.031614032562 0 1 2 C H H -0.275881 0.137425 0.138456 0 1 2 C H H 6.4465 0.7763 0.7772 6.0000 1.0000 1.0000 -0.4465 0.2237 0.2228 1.8121 0.9203 0.9211 1.8121 0.9203 0.9211 -0.0000 0.0000 0.0000 0.9056 0.9065 0 1 0 2 -0.0000000 0 1 2 C H H -0.446509 0.223716 0.222793 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 0.0000 0.0000 0.0000 0.0000 -285.4232 -19.8916 -14.1606 -6.7472 -2.2539 4.0728 7.1672 14.5153 14.5731 15.2626 18.2975 27.2376 30.1539 46.1577 47.9915 48.1784 56.7443 62.2866 364.6482 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.6305,2.567,.191;-5.5802,2.6611,-.1446;-7.1949,2.8239,-.7254; -39.00681637 6.17793459 -45.18475096 -63.89608282 18.71133186 -77.78276895 38.77595258 2.00595379 4.000003791508 4.000003791508 8.000007583015 -3.217167806494 -0.309618132726 -3.526785939220 -0.000282707 -0.000283256 -0.000284113 -0.000284663 -0.000284510 -0.000284520 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 0.0000 0.0000 0.0000 0.0000 -285.8867 -20.3314 -12.6646 -8.0330 -2.3874 4.6563 5.7027 13.8329 14.8592 15.1357 21.6857 26.8264 27.8234 46.7677 47.1343 47.3705 55.5511 62.5569 365.0854 0.0000000 0 1 2 C H H -0.367345 0.183686 0.183659 0 1 2 C H H -0.205441 0.102726 0.102715 0 1 2 C H H 6.3673 0.8163 0.8163 6.0000 1.0000 1.0000 -0.3673 0.1837 0.1837 1.8365 0.9139 0.9139 1.8365 0.9139 0.9139 0.0000 0.0000 0.0000 0.9182 0.9182 0 1 0 2 -0.000284520 -39.031614035903 0.39028 -0.10363 0.28665 0.28205 -0.07475 0.20730 -1.00589 0.26735 -0.73854 0.81889 2.08145