Orca 5.0.4 RELEASE 1 2 3 4 20s14p4d2f1g 15s8p3d2f1g 20s14p4d2f1g 7s3p2d1f 9s6p4d2f1g 7s4p3d2f1g 9s6p4d2f1g 4s3p2d1f 0 1 2 3 4 5 6 Si F F P H H H 1 2 2 3 4 4 4 97.05606739999999 AuxInfo=1/0/N:2,3,1;4/E:(1,2);/CRV:3.3;1.2/rA:7nSi3FFP2HHH/rB:s1;s1;;s1;s4;s4;/rC:-.5102,.2814,-.1089;-1.2862,-.5134,1.0524;-.8384,-.4823,-1.4848;1.6704,.3004,.4008;-1.0468,1.6562,-.2035;1.9488,-.9691,-.1559;2.0285,1.0068,-.7726; 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 233 RIJ-COSX (HFX calculated with COS-X)) on IntName F2H3PSi_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 344 ENuc 228.1504465846 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 1.859e-04 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.031 sec 14 9 9 15 1 1 1 97.05606739999999 AuxInfo=1/0/N:2,3,1;4/E:(1,2);/CRV:3.3;1.2/rA:7nSi3FFP2HHH/rB:s1;s1;;s1;s4;s4;/rC:-.5102,.2814,-.1089;-1.2862,-.5134,1.0524;-.8384,-.4823,-1.4848;1.6704,.3004,.4008;-1.0468,1.6562,-.2035;1.9488,-.9691,-.1559;2.0285,1.0068,-.7726; 0 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 97.05606739999999 AuxInfo=1/0/N:2,3,1;4/E:(1,2);/CRV:3.3;1.2/rA:7nSi3FFP2HHH/rB:s1;s1;;s1;s4;s4;/rC:-.5102,.2814,-.1089;-1.2862,-.5134,1.0524;-.8384,-.4823,-1.4848;1.6704,.3004,.4008;-1.0468,1.6562,-.2035;1.9488,-.9691,-.1559;2.0285,1.0068,-.7726; -831.63856273 228.15044658 -1059.78900931 -1608.70911625 548.92010694 -1662.26872523 830.63016250 2.00121402 24.999981169759 24.999981169759 49.999962339518 -19.968151749772 -1.048389662473 -21.016541412245 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2145.5285 -1846.0540 -698.8492 -698.8418 -194.2050 -159.8452 -139.7075 -139.6989 -139.6897 -111.0530 -110.9964 -110.9575 -39.6227 -39.1460 -21.7932 -19.1912 -17.3825 -16.8223 -16.5324 -15.8566 -15.4436 -14.1887 -13.3469 -11.5422 -9.6777 1.4344 1.6232 1.7200 2.1533 2.5220 3.2906 3.7981 4.2041 4.5071 4.9880 5.5527 6.0416 6.1526 7.0711 7.3757 8.1735 8.3110 9.0732 9.4425 9.7175 10.3567 10.8156 11.6252 12.2399 12.4219 12.7400 13.3985 13.6819 13.7537 14.2966 15.3074 15.3763 15.4304 17.8889 18.2513 18.4881 18.9223 19.6987 20.0289 20.1369 21.3946 21.5070 21.8484 22.2714 22.5200 22.9497 23.6344 23.7656 24.0818 24.5767 25.4011 25.7434 26.0338 26.9795 27.4922 28.2812 28.4520 29.0202 29.3430 30.7969 31.0900 31.4424 31.7655 32.4999 33.3720 33.7264 34.3477 34.8972 36.2161 36.7300 37.0815 37.5482 37.8104 38.7493 39.7307 40.4954 43.1341 43.9583 45.0160 45.5168 45.8841 48.9652 49.3111 49.7747 50.5062 50.9516 51.1398 51.4695 51.7251 52.8163 52.9915 53.2332 54.2924 54.5108 55.1183 55.9644 57.3333 57.4371 58.0844 58.6639 58.8999 59.5373 60.0718 60.4016 61.0278 61.7178 62.1553 63.0805 63.5345 64.0527 64.5963 65.0802 65.4420 66.6745 67.7371 68.2898 68.8778 69.3212 69.5265 69.9671 70.7406 71.0715 72.0626 72.3276 73.8411 74.6280 74.7639 75.5376 76.5575 77.5405 77.6597 78.2578 78.6785 79.8296 80.4139 81.6075 81.8423 83.2488 83.7329 84.1713 84.7390 84.8702 85.6796 86.0655 87.2004 88.7886 89.7483 91.4593 92.7339 93.2531 93.8248 94.4706 95.1406 95.9845 96.5197 96.8839 98.9225 103.2310 103.9932 104.4143 105.3830 108.2979 109.8796 110.9881 116.2436 117.1547 118.2942 119.5355 120.4750 120.9786 121.7644 122.7492 124.6491 127.4033 127.8481 128.1632 130.6963 131.3639 132.6711 134.3851 134.6951 137.3620 142.9368 147.0600 147.2725 149.0013 149.8370 152.1075 155.8224 157.3220 159.2548 159.8725 160.1768 162.1039 162.4930 162.6021 163.2339 163.5223 164.5658 164.9198 167.3876 168.3463 168.8776 169.0193 169.8744 171.8914 173.7059 174.0183 174.1924 174.8060 177.4835 177.9823 178.5460 181.1091 181.6433 181.7399 183.4083 183.5335 184.6095 185.5866 186.5437 187.7693 188.1468 190.4112 193.2473 194.7379 199.5333 200.9125 207.3290 207.7361 210.6963 211.2104 211.7185 214.5596 215.1774 220.4031 220.9504 221.3889 221.8527 222.2119 223.6083 224.6847 226.2333 226.9192 227.4893 228.3075 229.3473 237.5098 240.0372 240.3278 240.8789 241.4940 245.6234 248.1217 248.2583 248.7482 257.7256 272.3099 279.4943 316.6999 318.7242 318.8945 319.0692 319.0753 319.1338 319.1514 319.1899 319.4821 320.0365 320.0918 320.2679 320.8886 320.9676 322.1521 322.2056 322.5310 323.2633 347.4153 351.1504 351.9730 407.0765 407.6013 407.7026 408.1274 409.6869 410.9482 412.5140 413.2399 415.8818 417.2254 418.8689 419.1131 419.3793 422.3156 435.4305 439.0851 443.0453 443.6286 444.2843 445.3046 451.6302 453.2336 453.3781 455.6861 459.9938 462.6831 475.4492 506.5061 510.0020 513.1906 573.9403 1498.2726 1501.0794 1606.0948 1951.7648 7814.3274 7816.8666 8671.0588 10462.2271 -0.0000000 0 1 2 3 4 5 6 Si F F P H H H 1.008682 -0.416574 -0.414169 -0.102629 -0.097519 0.018720 0.003488 0 1 2 3 4 5 6 Si F F P H H H -0.567866 0.229419 0.228078 0.528947 -0.122145 -0.148231 -0.148202 0 1 2 3 4 5 6 Si F F P H H H 12.9913 9.4166 9.4142 15.1026 1.0975 0.9813 0.9965 14.0000 9.0000 9.0000 15.0000 1.0000 1.0000 1.0000 1.0087 -0.4166 -0.4142 -0.1026 -0.0975 0.0187 0.0035 3.9534 0.9632 0.9694 3.0017 0.9728 1.0089 1.0125 3.9534 0.9632 0.9694 3.0017 0.9728 1.0089 1.0125 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9593 0.9652 1.0313 0.9535 0.9795 0.9782 0 1 0 2 0 3 0 4 3 5 3 6 -832.052529785 -0.005376129 -832.057905914010 3.25436 -2.78889 0.46548 2.22715 -1.78954 0.43761 -1.01336 0.86461 -0.14874 0.65597 1.66734