Orca 6.0.0 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 C H H H 1 2 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5188,1.9817,0;-4.6649,2.2841,0;-6.0916,1.572,.7146;-6.0916,2.0214,-.974; 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 RI-approximation to the Coulomb term is turned on functions 82 RIJ-ON(X) (HFX calculated with O(N)) on IntName CH3_opt_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 21 ENuc 10.3866085435 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 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 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 RI-approximation to the Coulomb term is turned on functions 82 RIJ-ON(X) (HFX calculated with O(N)) on IntName CH3_opt_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 21 ENuc 9.6970807937 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 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 6 1 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5188,1.9817,0;-4.6649,2.2841,0;-6.0916,1.572,.7146;-6.0916,2.0214,-.974; 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:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5558,1.9743,-.0262;-4.5706,2.3214,-.01;-6.142,1.5447,.749;-6.0985,2.0188,-.9722; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5705,1.9711,-.0414;-4.5655,2.3219,-.0028;-6.1356,1.5429,.7667;-6.0953,2.0233,-.9819; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5879,1.9665,-.0576;-4.5658,2.3177,.0158;-6.1152,1.5458,.7871;-6.0981,2.0292,-1.0047; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5922,1.9652,-.0623;-4.5706,2.3144,.0226;-6.1057,1.5488,.7901;-6.0984,2.0307,-1.0099; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5931,1.9648,-.0644;-4.5754,2.3118,.0267;-6.0996,1.5511,.7909;-6.0989,2.0315,-1.0126; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5924,1.9649,-.0646;-4.5766,2.3114,.0271;-6.099,1.5514,.7906;-6.0989,2.0316,-1.0125; -39.710065832267 -39.744733853916 -39.746901514446 -39.747965471940 -39.748085413572 -39.748125015643 -39.748128944390 0 1 2 3 C H H H -0.375596 0.118175 0.130597 0.126824 1.080905 -0.021594 -0.026504 -0.032806 0 1 2 3 C H H H 6.6827 0.7458 0.7640 0.8075 6.0000 1.0000 1.0000 1.0000 -0.6827 0.2542 0.2360 0.1925 3.8018 0.9068 0.9139 0.9347 2.7884 0.9038 0.9106 0.9310 1.0135 0.0030 0.0033 0.0037 0.9162 0.9244 0.9478 0 1 0 2 0 3 0.0000000 1.0000000 0 1 2 3 C H H H -0.682709 0.254235 0.236009 0.192464 1.176256 -0.056135 -0.058404 -0.061716 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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 -283.7446 -21.6330 -14.5058 -12.3660 -7.7568 4.9416 6.0712 7.8536 12.2905 13.5597 14.3950 20.0783 27.3072 30.2493 34.6136 45.5672 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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 -283.3121 -20.2125 -14.1542 -12.0263 -0.4141 5.3718 6.3313 7.9995 12.5893 13.9081 16.9986 21.1950 27.4990 30.9667 34.9446 DOWN 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.592,1.9649,-.0646;-4.5766,2.3114,.0271;-6.0992,1.5514,.7904;-6.0991,2.0315,-1.0123; -39.71025707046534 10.38660854345507 -50.09686561392041 -72.86281287382604 22.76594725990564 -79.49924371334126 39.78898664287593 1.99802132250521 4.999965162293 3.999986445209 8.999951607502 -3.492364074809 -0.352837286064 -3.845201360873 0.754005 0.5 0.750000 0.004005 -0.000483736 0.754551 0.5 0.750000 0.004551 -0.000482237 0.754624 0.5 0.750000 0.004624 -0.000482045 0.754724 0.5 0.750000 0.004724 -0.000481874 0.754702 0.5 0.750000 0.004702 -0.000481905 0.754674 0.5 0.750000 0.004674 -0.000481945 0.754664 0.5 0.750000 0.004664 -0.000481960 0.754663 0.5 0.750000 0.004663 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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 -284.2252 -20.9671 -12.9953 -12.9899 -7.7170 4.5338 6.2541 6.2585 13.5360 13.5364 14.3482 20.0004 28.3531 28.8840 28.8941 46.3776 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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 -283.7874 -19.5217 -12.6701 -12.6646 -0.3853 5.0898 6.4306 6.4349 13.8685 13.8689 16.9663 21.0077 29.0151 29.0253 29.1948 DOWN 0.0000000 1.0000000 0 1 2 3 C H H H -0.662158 0.220694 0.220768 0.220696 1.180255 -0.060085 -0.060082 -0.060088 0 1 2 3 C H H H -0.392212 0.130707 0.130770 0.130734 1.091340 -0.030443 -0.030446 -0.030450 0 1 2 3 C H H H 6.6622 0.7793 0.7792 0.7793 6.0000 1.0000 1.0000 1.0000 -0.6622 0.2207 0.2208 0.2207 3.7934 0.9248 0.9248 0.9248 2.7798 0.9213 0.9213 0.9213 1.0135 0.0035 0.0035 0.0035 0.9266 0.9266 0.9266 0 1 0 2 0 3 -0.000481961 -39.748129300502 0.000779602 -0.000605930 0.000173671 -0.000331773 0.000088902 -0.000242871 -0.000682977 0.000556770 -0.000126208 SCF 0.000324155 0.000823936