Orca 5.0.4 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 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:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; 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 71 IntName CH2_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 117 ENuc 6.1717683812 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 1.925e-04 Time for diagonalization 0.002 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 0.003 sec 6 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; 0 3 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:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; -39.16831343 6.17176838 -45.34008181 -63.98737410 18.64729229 -78.17683346 39.00852003 2.00409637 4.999992845099 2.999999736418 7.999992581518 -5.849820247272 -0.235115744326 -6.084935991598 2.005791 1.0 2.000000 0.005791 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -270.7725 -16.8462 -11.2902 -6.7261 -5.8132 0.5620 2.1245 3.2573 3.3848 3.8255 4.0280 8.6567 8.9445 9.8045 11.0156 11.1370 14.9634 15.9668 18.0708 18.1718 18.2195 19.2875 19.8251 20.6159 21.1697 27.2006 27.2257 29.6163 32.7867 42.2979 42.5731 42.5779 45.2547 45.7555 46.4835 46.9999 47.7178 49.2950 49.8519 50.8405 53.3324 58.5312 60.7824 60.8053 62.7820 63.6643 66.1232 66.2130 68.0389 68.0541 69.6337 70.8302 71.1392 83.8466 85.3569 89.7770 93.2524 93.7112 97.4779 98.0463 106.6552 125.4423 125.5952 132.2314 133.7154 135.1823 140.5782 143.4791 144.2310 148.1598 150.1387 150.6323 151.7900 153.4124 153.7954 157.8718 160.0943 160.4451 161.5566 162.9848 163.1769 169.0950 170.4161 173.0373 177.5953 177.7775 179.7359 190.1978 195.4045 198.7429 199.8298 199.9668 200.7007 200.9097 204.3195 204.8660 205.0885 215.1107 217.0509 217.7312 218.5907 219.5680 222.6937 230.5279 231.1937 231.7647 232.2017 259.9922 261.5353 267.5622 268.5353 273.2830 290.4654 306.7980 332.5890 764.4356 3993.1465 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 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 -270.0031 -15.0771 -10.7323 -3.3738 -2.6827 0.9674 2.3421 4.1435 4.1518 4.4695 4.9208 9.3762 9.5753 10.6442 12.8564 13.0659 15.2739 16.8911 18.9327 19.0902 20.1039 20.6232 21.3751 21.4370 22.1040 27.8154 27.8284 30.5585 33.2978 43.8818 44.6875 44.9225 47.0794 47.7953 49.0067 49.0633 49.7230 51.0155 51.5620 52.5298 54.5342 59.5125 61.6334 62.5439 63.9921 65.2994 66.9202 67.2414 68.7794 70.2680 70.5486 71.2258 72.1391 84.6346 85.8341 91.1151 94.4161 95.3661 98.6912 99.7694 107.5731 129.1447 129.4083 133.9873 135.6252 137.0376 142.2420 145.0400 146.2796 150.7793 152.3805 153.3623 153.8098 157.1141 158.7899 160.1417 161.6832 161.7332 162.7446 164.6497 165.2845 170.0573 172.4911 175.9035 179.2169 180.8142 182.3071 191.6958 196.0738 199.1808 200.4536 200.5203 201.4291 201.5128 204.8047 205.5401 205.5740 215.8226 217.2462 218.2048 218.7779 220.1703 223.2992 230.7721 231.4760 232.0916 232.7157 260.6254 262.1776 268.7554 269.7663 274.0253 291.3631 307.3413 334.0199 766.3449 3993.7422 DOWN -0.0000000 2.0000000 0 1 2 C H H -0.207490 0.103767 0.103723 2.004322 -0.002165 -0.002157 0 1 2 C H H 0.407021 -0.203466 -0.203555 1.647244 0.176353 0.176403 0 1 2 C H H 6.2075 0.8962 0.8963 6.0000 1.0000 1.0000 -0.2075 0.1038 0.1037 3.7745 1.0106 1.0106 1.9647 1.0070 1.0070 1.8098 0.0035 0.0035 0.9823 0.9823 0 1 0 2 -39.168313433617 0.23904 -0.15378 0.08526 0.17261 -0.11102 0.06158 -0.61557 0.39595 -0.21962 0.24350 0.61893