Orca 5.0.4 RELEASE 1 2 3 4 20s14p4d2f1g 24s20p10d4f1g 15s8p3d2f1g 7s3p2d1f 9s6p4d2f1g 11s7p4d4f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 P Se F F P H H H H 1 2 3 3 1 4 4 4 4 178.90432839999997 AuxInfo=1/0/N:3,4,5,2;1/E:(1,2);/CRV:4.3;1.2/rA:9nP2Se3FFPHHHH/rB:;s2;s2;s2;s1;s1;s5;s5;/rC:1.3284,-1.664,-.362;.1838,.4459,-.1435;.8181,.5351,1.4853;-.8653,1.8078,.4794;-1.7479,-.7469,-.5311;2.5884,-1.1639,.0373;1.02,-2.188,.9148;-1.6009,-1.7179,.4858;-2.6235,.0674,.2119; 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 302 RIJ-COSX (HFX calculated with COS-X)) on IntName F2H4P2Se_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 86 Dim 463 ENuc 620.5853467876 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 2.144e-04 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.069 sec 15 34 9 9 15 1 1 1 1 178.90432839999997 AuxInfo=1/0/N:3,4,5,2;1/E:(1,2);/CRV:4.3;1.2/rA:9nP2Se3FFPHHHH/rB:;s2;s2;s2;s1;s1;s5;s5;/rC:1.3284,-1.664,-.362;.1838,.4459,-.1435;.8181,.5351,1.4853;-.8653,1.8078,.4794;-1.7479,-.7469,-.5311;2.5884,-1.1639,.0373;1.02,-2.188,.9148;-1.6009,-1.7179,.4858;-2.6235,.0674,.2119; 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 8 178.90432839999997 AuxInfo=1/0/N:3,4,5,2;1/E:(1,2);/CRV:4.3;1.2/rA:9nP2Se3FFPHHHH/rB:;s2;s2;s2;s1;s1;s5;s5;/rC:1.3284,-1.664,-.362;.1838,.4459,-.1435;.8181,.5351,1.4853;-.8653,1.8078,.4794;-1.7479,-.7469,-.5311;2.5884,-1.1639,.0373;1.02,-2.188,.9148;-1.6009,-1.7179,.4858;-2.6235,.0674,.2119; -3284.64837199 620.58534679 -3905.23371878 -5805.62125030 1900.38753153 -6566.77112814 3282.12275615 2.00076951 42.999993034722 42.999993034722 85.999986069444 -47.288239175508 -1.982878942021 -49.271118117529 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12471.4788 -2146.7455 -2145.6981 -1626.6315 -1457.2509 -1457.2221 -1457.1990 -698.7941 -697.0637 -234.4287 -195.3518 -194.3367 -174.9333 -174.8591 -174.7683 -140.8476 -140.8358 -140.8261 -139.8350 -139.8235 -139.8166 -69.7173 -69.6357 -69.5222 -69.4369 -69.4234 -39.2779 -37.2402 -25.0617 -21.4723 -20.7324 -16.7839 -16.6123 -16.2593 -15.1580 -14.5978 -13.9466 -13.5590 -13.1338 -11.6841 -10.6193 -10.3394 -8.6071 -0.5178 0.5897 1.4454 1.5616 1.5928 2.4435 3.0379 3.8741 4.3040 4.5034 4.6862 5.0262 5.1625 5.3125 5.7247 6.0916 6.5164 7.2033 7.4339 7.8704 8.1424 8.3783 8.4292 9.0042 9.7519 9.8585 10.6289 11.4912 11.7584 12.5081 12.6052 13.0117 13.2411 13.4475 13.5263 13.9615 14.7869 14.8627 15.2678 16.0685 16.2886 16.6689 17.3967 18.5354 19.0548 19.7154 20.0125 20.3215 20.4040 21.1373 21.6234 22.1224 22.4599 22.8075 23.2724 23.4072 23.6090 24.3536 24.7674 24.9931 25.5556 25.7329 26.3190 26.3978 26.9793 27.1082 27.4299 27.6547 28.3254 28.7359 29.1058 29.4469 29.8557 30.4251 30.6182 31.3163 31.3881 31.7411 32.1664 32.2178 32.7234 32.8428 33.9955 34.2761 34.8220 35.1402 35.6724 36.3336 36.4372 37.5062 37.5634 38.1410 38.8957 39.1781 39.7876 40.2302 40.9161 41.6864 42.2968 42.9515 43.4275 43.6718 44.5932 45.0052 45.6773 46.4351 47.3965 48.1072 48.8450 49.0808 49.6604 50.1623 51.4512 51.8049 52.0166 52.3216 52.8659 53.3120 55.0409 55.6023 56.2832 56.9161 57.4075 57.8834 57.9772 58.1858 58.7081 59.1594 59.6842 60.5973 60.6745 60.9584 61.3996 61.7965 62.3340 63.5024 63.7758 64.1903 64.6128 65.0695 65.3905 65.9421 66.6762 67.7643 67.9261 68.3290 68.8551 69.3461 69.6523 70.1160 70.8176 70.8728 71.2786 71.8548 72.0557 72.5727 73.2805 73.7668 73.8297 74.1993 74.9339 75.1860 75.4643 76.3269 76.4020 77.2214 77.3339 77.7288 78.0909 78.1464 78.7082 79.2337 80.3307 80.9181 81.3404 81.3849 81.9044 82.3612 82.9814 83.2391 83.5715 83.9705 84.6406 84.8676 85.1245 85.4363 85.6843 86.7655 87.1400 87.6528 88.0462 88.7250 89.2072 90.3805 91.2560 91.3657 92.1383 94.1834 95.1051 95.8291 96.3312 96.5954 97.7619 98.2052 98.4571 98.5384 100.4007 101.0987 103.2278 103.6105 104.3586 104.7103 106.1931 107.4878 107.8305 109.5838 110.2302 111.9719 113.7366 114.5757 115.3146 115.7691 117.0491 117.3383 118.4613 119.4964 120.2012 120.5720 121.0442 121.1385 122.0906 122.7130 122.9360 124.5484 126.8399 126.9192 128.0941 130.9836 132.5920 135.0728 137.8143 139.9854 141.1655 142.1799 145.3586 147.0024 148.3299 150.5349 152.0512 154.2709 158.2765 158.9095 159.2772 161.7543 161.8345 162.1903 162.3091 162.7061 163.0130 163.2243 163.9761 164.1398 166.3845 167.8883 168.4415 168.8670 171.7237 171.9523 172.8253 173.7040 174.2506 175.3465 176.9364 177.3281 177.6134 177.7197 178.4735 178.9602 180.6474 181.2685 181.5504 181.8336 182.4837 182.6993 183.2955 183.8732 183.9951 184.3608 185.0434 186.3317 190.3716 191.0171 192.3015 195.7444 202.0636 204.9414 205.5218 209.0535 210.0614 210.3442 210.7023 210.9877 211.7412 213.4516 213.8473 215.8890 217.1938 220.5847 220.8497 221.2018 221.7569 221.7754 222.3466 223.1966 223.5167 223.8094 224.6156 226.7021 227.4570 227.7280 228.6703 229.1447 229.4507 237.4551 237.9757 238.4308 239.5069 239.7582 239.8908 240.2349 240.4965 241.0220 241.4857 243.0613 245.5444 245.8920 247.2534 248.0547 248.1541 249.3966 249.4526 251.2474 272.3727 272.6226 279.4650 279.5610 319.0867 319.1242 319.2526 319.3943 319.6336 319.6704 320.5452 320.6128 320.7156 320.9343 321.0071 321.0634 321.3632 321.7242 322.2084 322.3205 324.5344 325.6961 366.7065 375.2117 376.3729 407.4507 407.6594 408.3687 408.7681 408.9759 409.3452 410.0345 411.2574 414.3094 414.5405 414.6561 415.8651 416.9801 418.7114 431.2246 435.5835 442.0783 442.6905 444.0698 445.2847 450.1378 451.0223 452.0011 452.6514 461.5362 462.7611 501.4476 502.7210 507.4705 509.0443 511.3219 516.2035 571.9255 574.4114 696.7408 850.1972 850.9649 851.1503 851.3915 852.2544 854.6689 856.2891 1494.2531 1496.3754 1949.9945 1952.1313 2244.0911 7628.3814 7808.2118 7810.7985 10459.8608 10463.2337 43718.0722 -0.0000000 0 1 2 3 4 5 6 7 8 P Se F F P H H H H -0.072559 0.811552 -0.413484 -0.521263 0.061464 0.017305 0.014485 0.027008 0.075492 0 1 2 3 4 5 6 7 8 P Se F F P H H H H 0.288855 0.442956 -0.120755 -0.265342 0.377108 -0.191773 -0.191424 -0.171448 -0.168177 0 1 2 3 4 5 6 7 8 P Se F F P H H H H 15.0726 33.1884 9.4135 9.5213 14.9385 0.9827 0.9855 0.9730 0.9245 15.0000 34.0000 9.0000 9.0000 15.0000 1.0000 1.0000 1.0000 1.0000 -0.0726 0.8116 -0.4135 -0.5213 0.0615 0.0173 0.0145 0.0270 0.0755 3.0450 3.3810 0.8218 0.6734 3.0516 1.0125 1.0117 0.9988 1.0071 3.0450 3.3810 0.8218 0.6734 3.0516 1.0125 1.0117 0.9988 1.0071 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9508 0.9866 0.9856 0.7765 0.6140 0.9839 0.9732 0.9770 0 1 0 5 0 6 1 2 1 3 1 4 4 7 4 8 -3285.374889109 -0.011258267 -3285.386147376679 -2.04986 1.83944 -0.21041 -9.29671 8.25186 -1.04485 2.00123 -2.45051 -0.44927 1.15664 2.93996