Orca 5.0.4 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 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 82 RIJ-ON(X) (HFX calculated with O(N)) on functions 82 RIJ-COSX (HFX calculated with COS-X)) 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 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 2.395e-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 82 RIJ-ON(X) (HFX calculated with O(N)) on functions 82 RIJ-COSX (HFX calculated with COS-X)) on IntName CH3_opt_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 21 ENuc 9.6970784468 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 3.128e-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 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 8 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:-5.5705,1.971,-.0414;-4.5655,2.3219,-.0028;-6.1356,1.543,.7667;-6.0953,2.0233,-.982; 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,.7872;-6.0981,2.0292,-1.0048; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5922,1.9653,-.0623;-4.5706,2.3144,.0227;-6.1056,1.5488,.7902;-6.0984,2.0307,-1.0099; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5932,1.9649,-.0644;-4.5753,2.3118,.0268;-6.0995,1.551,.7909;-6.0989,2.0315,-1.0127; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5925,1.9651,-.0646;-4.5766,2.3113,.0271;-6.0989,1.5514,.7906;-6.0989,2.0315,-1.0125; -39.710064152157 -39.744733674856 -39.746901910900 -39.747965233043 -39.748084351407 -39.748123500550 -39.748127391324 0 1 2 3 C H H H -0.375553 0.118155 0.130574 0.126824 1.080899 -0.021597 -0.026503 -0.032798 0 1 2 3 C H H H 6.6826 0.7458 0.7641 0.8075 6.0000 1.0000 1.0000 1.0000 -0.6826 0.2542 0.2359 0.1925 3.8018 0.9067 0.9139 0.9347 2.7884 0.9038 0.9106 0.9310 1.0135 0.0030 0.0033 0.0037 0.9162 0.9245 0.9478 0 1 0 2 0 3 0.0000000 1.0000000 0 1 2 3 C H H H -0.682573 0.254168 0.235939 0.192466 1.176230 -0.056143 -0.058393 -0.061694 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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 0.0000 0.0000 -283.7448 -21.6331 -14.5058 -12.3659 -7.7564 4.9416 6.0711 7.8533 12.2887 13.5571 14.3932 20.0782 27.3070 30.2489 34.6123 45.5669 46.5747 56.3593 61.7204 67.0225 370.5569 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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 0.0000 0.0000 0.0000 -283.3124 -20.2128 -14.1541 -12.0261 -0.4140 5.3718 6.3312 7.9993 12.5879 13.9061 16.9976 21.1946 27.4988 30.9664 34.9434 47.4884 48.5722 58.1409 62.0458 67.6389 371.1792 DOWN 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5921,1.9652,-.0646;-4.5766,2.3113,.0271;-6.0991,1.5514,.7904;-6.0991,2.0314,-1.0123; -39.71025539 10.38660854 -50.09686393 -72.86282177 22.76595784 -79.49922311 39.78896772 1.99802175 4.999965162360 3.999986448385 8.999951610744 -3.492364876384 -0.352837304079 -3.845202180463 0.754004 0.5 0.750000 0.004004 -0.000483736 0.754551 0.5 0.750000 0.004551 -0.000482237 0.754623 0.5 0.750000 0.004623 -0.000482045 0.754723 0.5 0.750000 0.004723 -0.000481874 0.754702 0.5 0.750000 0.004702 -0.000481905 0.754674 0.5 0.750000 0.004674 -0.000481945 0.754663 0.5 0.750000 0.004663 -0.000481960 0.754662 0.5 0.750000 0.004662 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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 0.0000 0.0000 -284.2251 -20.9671 -12.9951 -12.9902 -7.7164 4.5337 6.2541 6.2580 13.5325 13.5356 14.3466 20.0009 28.3528 28.8843 28.8927 46.3759 46.3810 56.7296 61.1500 61.1724 368.1199 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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 0.0000 0.0000 0.0000 -283.7873 -19.5218 -12.6699 -12.6648 -0.3852 5.0896 6.4306 6.4344 13.8655 13.8683 16.9654 21.0078 29.0155 29.0239 29.1950 48.3568 48.3609 58.9137 61.4802 61.5025 368.7513 DOWN -0.0000000 1.0000000 0 1 2 3 C H H H -0.662126 0.220675 0.220717 0.220733 1.180233 -0.060078 -0.060071 -0.060085 0 1 2 3 C H H H -0.392196 0.130695 0.130748 0.130753 1.091340 -0.030443 -0.030445 -0.030452 0 1 2 3 C H H H 6.6621 0.7793 0.7793 0.7793 6.0000 1.0000 1.0000 1.0000 -0.6621 0.2207 0.2207 0.2207 3.7933 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 -39.748127753492 0.00109 -0.00082 0.00026 -0.00106 0.00050 -0.00055 -0.00070 0.00045 -0.00025 0.00066 0.00168