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 UHF Charge 0 Mult 3 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 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 3.782e-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 0.000 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 UHF Charge 0 Mult 3 NEL 8 Dim 19 ENuc 6.1717683513 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 4.051e-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 3 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:-6.5592,2.6186,.0068;-5.4852,2.6221,-.0054;-7.3611,2.8113,-.6804; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5685,2.613,.027;-5.4922,2.6261,-.02;-7.3448,2.8129,-.686; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5681,2.6124,.0289;-5.4931,2.6264,-.0209;-7.3444,2.8132,-.687; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5677,2.6124,.0291;-5.4933,2.6264,-.0209;-7.3445,2.8132,-.6871; -39.062623471128 -39.062810036609 -39.063015604904 -39.063023651639 -39.063024164002 0 1 2 C H H -0.274063 0.136551 0.137511 2.073685 -0.036609 -0.037076 0 1 2 C H H 6.4499 0.7746 0.7755 6.0000 1.0000 1.0000 -0.4499 0.2254 0.2245 3.7802 0.9261 0.9268 1.8197 0.9196 0.9204 1.9604 0.0064 0.0064 0.9095 0.9102 0 1 0 2 -0.0000000 2.0000000 0 1 2 C H H -0.449864 0.225372 0.224492 2.158227 -0.079131 -0.079096 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1.0000 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 0.0000 -285.1391 -20.8259 -14.1430 -8.9626 -8.1409 4.0231 6.9002 13.7671 14.0248 14.1206 17.5475 27.0811 29.9316 45.6659 46.3398 46.3857 55.9151 61.7570 364.6343 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 0.0000 0.0000 -284.2394 -18.0623 -13.4833 -0.5924 -0.0161 4.8258 7.6587 14.8604 16.1317 17.0786 19.3213 28.3469 30.6713 48.0206 50.3840 50.5049 57.5854 63.4394 365.9028 DOWN 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5677,2.6124,.0291;-5.4934,2.6264,-.0209;-7.3445,2.8132,-.6872; -39.06289744 6.17793459 -45.24083203 -63.97950815 18.73867612 -77.86888336 38.80598592 2.00662041 5.000024478827 3.000000205190 8.000024684018 -3.248509544318 -0.294780371145 -3.543289915463 2.007960 1.0 2.000000 0.007960 -0.000282707 2.007710 1.0 2.000000 0.007710 -0.000282780 2.007118 1.0 2.000000 0.007118 -0.000282974 2.007082 1.0 2.000000 0.007082 -0.000282984 2.007082 1.0 2.000000 0.007082 -0.000282985 2.007081 1.0 2.000000 0.007081 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1.0000 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 0.0000 -285.1863 -20.8434 -13.9869 -9.1854 -8.1616 4.2184 6.6532 13.7303 13.8486 14.0107 17.9316 27.2857 29.4173 45.7231 46.2373 46.3132 57.5490 60.3581 364.7036 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 0.0000 0.0000 -284.2812 -18.1139 -13.2989 -0.7540 -0.0187 4.9848 7.4789 14.5656 16.0943 17.0696 19.7225 28.5103 30.2156 48.1029 50.2110 50.4177 59.1912 62.1347 365.9789 DOWN -0.0000000 2.0000000 0 1 2 C H H -0.441054 0.220504 0.220550 2.143131 -0.071552 -0.071579 0 1 2 C H H -0.266008 0.133005 0.133003 2.064448 -0.032222 -0.032227 0 1 2 C H H 6.4411 0.7795 0.7794 6.0000 1.0000 1.0000 -0.4411 0.2205 0.2206 3.7742 0.9262 0.9262 1.8256 0.9208 0.9208 1.9486 0.0054 0.0054 0.9128 0.9128 0 1 0 2 -0.000282985 -39.063024038517 0.23904 -0.14421 0.09483 0.17261 -0.10407 0.06854 -0.61557 0.37123 -0.24434 0.27090 0.68858