Orca 5.0.4 RELEASE 1 2 11s6p2d1f 5s1p 5s3p2d1f 3s1p 0 1 C H 1 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation P86 LDAOpt PW91-LDA PostSCFGGA off Density functional embedding theory OFF NL short-range parameter 4.400000 RI-approximation to the Coulomb term is turned on functions 60 IntName CH_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 37 ENuc 2.8334825380 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 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 6.223e-03 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 6 1 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; 0 2 SP BP86 def2-TZVP def2-TZVP/C def2/J TightSCF NoFrozenCore 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:.0868,0,0;-1.0338,0,0; -38.48712784 2.83348254 -41.32061038 -56.65359727 15.33298689 -76.83449120 38.34736336 2.00364470 4.000001196735 3.000000467866 7.000001664601 -5.415461181865 -0.204667510161 -5.620128692026 0.752955 0.5 0.750000 0.002955 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 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 -272.4123 -16.1994 -7.7400 -6.0143 -5.3619 1.2911 4.6434 5.3070 5.7837 5.7869 10.7165 15.7440 15.8833 16.4121 16.6847 23.6760 32.6405 34.9266 35.6815 38.0539 45.8993 45.9681 52.8470 65.5593 69.5237 69.5983 69.7110 69.7203 76.4830 76.4975 76.9650 77.0132 82.2040 82.4016 87.4728 108.0995 573.0002 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 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 -272.0268 -15.1967 -7.2571 -4.8087 -3.3373 1.5054 5.1010 6.0411 6.0510 6.6455 10.9844 16.0098 16.8443 17.8941 17.9237 24.1834 33.6072 36.1194 37.3340 38.5948 46.0265 46.5983 53.1148 65.8660 70.8304 70.8399 71.6461 71.6597 77.1700 78.5305 79.0524 79.1056 82.5670 83.6448 88.1407 108.7764 573.5809 DOWN 0.0000000 1.0000000 0 1 C H -0.118359 0.118359 1.027459 -0.027459 0 1 C H -0.064374 0.064374 0.996227 0.003773 0 1 C H 6.1184 0.8816 6.0000 1.0000 -0.1184 0.1184 1.8999 0.9059 0.9049 0.9049 0.9950 0.0010 0.9049 0 1 -38.487127838877 -0.96988 0.39091 -0.57897 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.57897 1.47162