Orca 5.0.4 RELEASE 1 2 3 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 C F H H 1 2 3 3 31.0091032 AuxInfo=1/0/N:1,2/CRV:1.3/rA:4nC3FHH/rB:s1;s1;s1;/rC:-.6739,.0757,-.0257;.5502,-.0618,.0209;-1.0594,.937,-.5726;-1.2803,-.6736,.4844; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 120 RIJ-COSX (HFX calculated with COS-X)) on IntName CFH2_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 16 Dim 174 ENuc 34.0756376598 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 2.194e-04 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.006 sec 6 9 1 1 31.0091032 AuxInfo=1/0/N:1,2/CRV:1.3/rA:4nC3FHH/rB:s1;s1;s1;/rC:-.6739,.0757,-.0257;.5502,-.0618,.0209;-1.0594,.937,-.5726;-1.2803,-.6736,.4844; 1 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 31.0091032 AuxInfo=1/0/N:1,2/CRV:1.3/rA:4nC3FHH/rB:s1;s1;s1;/rC:-.6739,.0757,-.0257;.5502,-.0618,.0209;-1.0594,.937,-.5726;-1.2803,-.6736,.4844; -138.48018076 34.07563766 -172.55581842 -252.54862834 79.99280992 -276.65741276 138.17723200 2.00219247 7.999997127024 7.999997127024 15.999994254048 -4.866188645936 -0.301916987923 -5.168105633859 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -709.9421 -308.9699 -51.6241 -32.6861 -28.4277 -27.7781 -26.5578 -22.8164 -9.0322 -3.7694 -2.9763 -2.2873 -0.9857 -0.1595 0.1299 3.1423 4.0303 4.6242 4.7038 5.0410 5.7425 9.0648 10.5427 10.7495 11.0183 14.3616 14.6318 14.7832 15.0617 15.3784 15.4469 17.3078 17.6048 21.7185 25.8566 25.9348 26.0766 28.6818 36.6133 37.6941 37.9971 39.0746 39.3980 41.4940 41.5334 41.9917 43.6631 44.9434 45.5991 45.7906 47.9580 48.5095 49.5531 50.5750 54.1254 55.3000 57.6870 58.7769 60.8394 60.8842 62.2583 63.1675 65.7261 66.7683 67.4960 68.1736 72.4204 73.4085 79.9926 80.3408 85.3708 86.2656 86.7904 87.8428 91.7737 94.4195 97.6547 103.1107 112.5376 112.8838 114.8158 115.5991 119.7275 126.1707 127.0917 129.9230 135.4968 135.7484 137.3337 137.7962 140.6146 141.1485 143.9860 144.5330 148.3025 149.3435 150.0213 151.7109 151.8231 154.3930 155.0385 158.1930 160.4877 160.5093 161.9463 163.3083 164.0417 164.4335 165.6887 167.6238 169.7752 173.3482 175.3686 175.6293 177.5401 181.3218 187.1287 191.5447 191.5762 198.3563 198.7303 199.7124 199.7292 201.7490 204.0948 205.4084 205.7760 207.7700 210.6350 217.2990 218.6345 219.2982 221.0679 221.9413 227.3669 230.3442 230.4991 238.7740 239.6332 256.7053 259.2934 261.9936 263.4848 272.9220 277.7986 279.7009 308.2272 309.1765 309.2940 313.3366 314.3918 319.1557 325.9992 334.6481 339.6140 342.5476 357.7200 398.4064 399.0377 407.7094 408.0936 411.4989 427.2079 432.4218 433.1011 435.2169 442.8436 450.8132 453.4355 468.5379 779.5581 1500.1446 4039.9286 7818.6764 1.0000000 0 1 2 3 C F H H 0.468686 0.020805 0.254702 0.255807 0 1 2 3 C F H H 0.352804 0.683376 -0.018080 -0.018100 0 1 2 3 C F H H 5.5313 8.9792 0.7453 0.7442 6.0000 9.0000 1.0000 1.0000 0.4687 0.0208 0.2547 0.2558 3.2727 1.4578 0.9267 0.9259 3.2727 1.4578 0.9267 0.9259 0.0000 0.0000 0.0000 -0.0000 1.4421 0.9157 0.9149 0 1 0 2 0 3 -138.684036855 -0.000513533 -138.684550388396 -2.70477 1.18794 -1.51683 0.30438 -0.13377 0.17062 -0.10221 0.04455 -0.05765 1.52748 3.88256