Orca 5.0.4 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 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 87 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 3.707e-04 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 0.001 sec Total time needed 0.002 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-QZVP 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; -38.49019563 2.83348254 -41.32367816 -56.65204649 15.32836833 -76.83728721 38.34709158 2.00373181 3.999995777031 2.999999170073 6.999994947104 -5.412199487304 -0.204378901341 -5.616578388645 0.753079 0.5 0.750000 0.003079 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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 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 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 -272.5174 -16.2053 -7.7546 -6.0355 -5.3759 0.6293 3.3547 3.5290 3.7048 4.9434 8.6229 10.3491 10.4933 11.6125 11.8708 16.9919 18.5202 18.6716 19.1091 19.7615 20.0597 23.6803 28.7413 41.3941 41.5227 43.4595 43.5491 43.5720 43.7779 47.0623 47.1638 47.4030 49.8994 51.1302 51.3143 59.5424 61.1620 61.2575 63.3417 63.4001 68.4794 69.5578 70.2185 82.7315 88.0938 88.3334 97.1050 124.3117 124.3649 126.8475 126.8982 130.5161 130.6662 140.9621 142.2683 142.6304 151.0939 151.3787 154.9797 155.2447 155.7150 155.7475 155.9066 156.7798 157.2977 161.6395 161.6520 165.7125 172.9756 173.6515 183.4234 193.6624 193.7633 197.9146 197.9689 199.9786 212.2618 213.6740 213.6843 226.2945 226.3022 251.4136 257.0730 257.2620 313.9578 741.0384 3968.2600 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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 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 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 -272.1283 -15.2047 -7.2763 -4.8352 -3.3808 0.8130 3.6100 3.8596 4.2202 5.3973 9.0097 10.5680 11.1067 12.7836 12.7964 17.3412 18.8314 19.3158 19.9587 20.3224 20.9952 24.0621 29.0435 42.2066 42.2267 43.8642 44.7734 45.0088 45.0302 47.9024 48.9211 49.0187 50.6951 51.4682 52.3187 60.2277 61.7009 61.7930 63.3824 63.7458 68.6854 70.5990 71.7907 82.9499 88.4956 89.3516 97.5793 125.5779 125.5815 128.9684 128.9733 131.4843 131.5126 141.4631 142.7222 143.8267 151.4101 152.4923 155.9402 156.6060 157.0174 158.3873 158.4122 159.5125 159.5334 161.9169 161.9179 166.2536 173.7886 174.9606 184.9094 194.2339 194.2417 197.8603 198.2140 200.2562 212.4287 213.6328 213.6381 226.1713 226.4510 251.4773 257.2529 257.9635 314.2533 741.9812 3968.5121 DOWN -0.0000000 1.0000000 0 1 C H -0.039004 0.039004 1.005643 -0.005643 0 1 C H 0.245642 -0.245642 0.905160 0.094840 0 1 C H 6.0390 0.9610 6.0000 1.0000 -0.0390 0.0390 1.8925 0.9257 0.9247 0.9247 0.9678 0.0010 0.9247 0 1 -38.490195626073 -0.96988 0.39880 -0.57108 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.57108 1.45156