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 LYP LDAOpt VWN-3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.530000 ScalDFX 0.470000 ScalDFC 0.730000 ScalLDAC 0.730000 Perturbative correction 0.270000 Density functional embedding theory OFF NL short-range parameter 7.800000 RI-approximation to the Coulomb term is turned on functions 71 RIJ-COSX (HFX calculated with COS-X)) on 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 0.001 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 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 B2PLYP 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; -39.09086558 6.17176838 -45.26263396 -63.98607865 18.72344469 -78.06997461 38.97910903 2.00286709 4.999993797337 2.999999732910 7.999993530246 -2.752433760346 -0.155779367923 -2.908213128269 2.008022 1.0 2.000000 0.008022 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 -289.9714 -21.5549 -14.3207 -9.5735 -8.5109 1.8677 3.3182 4.5129 4.7066 5.0439 6.1807 10.7945 11.5129 12.5654 13.7518 13.8768 17.5870 18.4532 20.6944 21.1505 21.3008 22.3740 22.5390 23.4281 23.8297 29.8258 30.3936 33.2054 36.3300 46.8371 47.1090 47.2598 49.8534 50.6088 51.1082 51.5389 52.1015 53.6617 54.3685 55.2636 57.9132 62.8223 65.2039 65.6627 67.2474 68.3606 70.4803 71.0144 72.4423 73.8985 74.0464 75.1136 75.5674 89.0371 90.9454 95.0361 98.9470 99.4166 103.2269 104.1569 112.6961 132.0280 132.1822 138.8188 140.3250 141.8791 147.3976 150.4403 150.9617 155.4558 157.2132 158.0546 158.7112 160.8451 161.3083 165.1897 166.5618 166.6398 167.6291 169.8143 170.3239 175.5102 177.3338 180.3989 184.9169 185.2217 187.2146 196.5527 202.0147 205.5538 206.3753 206.6229 206.9468 206.9676 210.6019 210.9036 211.1836 222.5963 223.9228 224.7063 225.2126 226.5587 230.4225 237.5521 237.8797 238.3316 238.9257 267.8419 269.5376 274.9338 276.0658 280.9191 297.9047 314.5091 341.0330 781.8964 4035.1143 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 -289.0122 -18.5586 -13.6757 -0.5054 0.1136 2.1002 3.4211 5.1372 5.5990 6.2190 6.8544 11.4562 12.2403 13.3064 15.2121 15.4039 17.7911 19.0185 21.0990 21.4976 22.9002 22.9297 23.9756 24.2022 24.3453 30.0589 30.5709 33.7583 36.6877 48.2244 48.4547 48.4998 50.9861 52.0846 52.8645 53.2163 53.6282 54.5988 55.3512 56.3645 58.6177 63.3372 65.6515 66.6047 67.8366 69.3596 70.8286 71.7178 72.8099 74.1966 75.2248 75.4666 76.3002 89.4770 91.1761 95.8726 99.6308 100.3949 103.9536 105.1759 113.1229 133.9432 134.1419 139.8317 141.3992 142.8786 148.2930 151.2961 152.0706 156.9484 158.4785 159.5724 159.8245 162.8868 164.0410 166.3979 167.3724 167.3843 168.2610 170.8778 171.2355 176.0173 178.5617 181.8964 185.6748 186.8021 188.6227 197.2918 202.3338 205.7567 206.6079 206.8787 207.2881 207.2924 210.7761 211.0959 211.4573 222.9499 223.9794 224.9473 225.2773 226.8645 230.7165 237.6444 237.9784 238.4618 239.1410 268.1281 269.8416 275.5033 276.6786 281.2554 298.2960 314.7271 341.6599 782.8706 4035.4625 DOWN 0.0000000 2.0000000 0 1 2 C H H -0.192930 0.096503 0.096426 2.070737 -0.035393 -0.035344 0 1 2 C H H 0.408463 -0.204185 -0.204278 1.651804 0.174074 0.174122 0 1 2 C H H 6.1929 0.9035 0.9036 6.0000 1.0000 1.0000 -0.1929 0.0965 0.0964 3.8128 1.0090 1.0089 1.9771 1.0021 1.0020 1.8358 0.0069 0.0069 0.9886 0.9884 0 1 0 2 -39.138221723 -39.138221722517 0.23904 -0.15494 0.08410 0.17261 -0.11183 0.06078 -0.61557 0.39885 -0.21672 0.24028 0.61075