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Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 4175 RIJ-COSX (HFX calculated with COS-X)) on Scalar relativistic method Douglas-Kroll-Hess Order of DKH procedure Order 2 Mode of DKH-treatment V=V(e,N) Speed of light used Velit 137.035989 Cutoff-constant Eps 1e-10 IntName mab18-opt-2e HFTyp UHF Charge -1 Mult 3 NEL 390 Dim 815 ENuc 8741.5590798987 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 125 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 1.952e-04 Time for diagonalization 0.154 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.126 sec Total time needed 0.285 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 4175 RIJ-COSX (HFX calculated with COS-X)) on Scalar relativistic method Douglas-Kroll-Hess Order of DKH procedure Order 2 Mode of DKH-treatment V=V(e,N) Speed of light used Velit 137.035989 Cutoff-constant Eps 1e-10 IntName mab18-opt-2e HFTyp UHF Charge -1 Mult 3 NEL 390 Dim 815 ENuc 8706.1408339610 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 1 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 125 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 2.017e-04 Time for diagonalization 0.099 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.124 sec Total time needed 0.227 sec PBE0 D4 DKH2 RIJCOSX DKH-def2-SV(P) def2-tzvp/c damp Opt Freq UNO UCO NormalPrint CPCM(acetonitrile) pal nprocs=16 end %maxcore 1000 %basis newgto Fe "DKH-def2-TZVP" end end 26 15 15 15 17 7 6 6 1 6 1 6 6 1 6 6 1 1 1 6 6 1 6 1 6 6 1 6 6 1 1 1 6 6 1 6 1 6 6 1 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Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4932 GEPOL Volume 5661.7639 GEPOL Surface-area 2306.7729 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.0s) Overall time for CPCM initialization 1.2s -4334.38680599 8741.55907990 -13075.94588589 -23425.71990542 10349.77401953 -0.07402583 -8741.72395590 4407.33714991 1.98344798 195.999562608989 193.999606778628 389.999169387618 -285.062688556830 -13.658831033683 -298.721519590513 3.032240 1.0 2.000000 1.032240 QR-MO GENERATION Dim = 815 Mult = 3 NEl = 390 N(DOMO) = 194 N(SOMO) = 2 N(VMO) = 619 -0.189914682 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4904 GEPOL Volume 5667.7476 GEPOL Surface-area 2310.2780 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.2s 3.036625 1.0 2.000000 1.036625 -0.190486092 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4959 GEPOL Volume 5687.0796 GEPOL Surface-area 2322.7827 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.0s) Overall time for CPCM initialization 1.2s 3.042998 1.0 2.000000 1.042998 -0.188864169 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4966 GEPOL Volume 5689.7239 GEPOL Surface-area 2329.0092 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.0s) Overall time for CPCM initialization 1.2s 3.043888 1.0 2.000000 1.043888 -0.188935094 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4955 GEPOL Volume 5677.8661 GEPOL Surface-area 2324.8953 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.0s) Overall time for CPCM initialization 1.3s 3.042655 1.0 2.000000 1.042655 -0.189958894 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4945 GEPOL Volume 5685.9317 GEPOL Surface-area 2331.8630 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.0s) Overall time for CPCM initialization 1.2s 3.042722 1.0 2.000000 1.042722 -0.189068467 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4963 GEPOL Volume 5686.1390 GEPOL Surface-area 2332.4836 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.7s 3.043780 1.0 2.000000 1.043780 -0.188632206 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4968 GEPOL Volume 5689.1204 GEPOL Surface-area 2333.7953 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.7s 3.043855 1.0 2.000000 1.043855 -0.188723469 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4946 GEPOL Volume 5683.1646 GEPOL Surface-area 2334.3518 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.7s 3.043321 1.0 2.000000 1.043321 -0.189214379 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4963 GEPOL Volume 5687.4322 GEPOL Surface-area 2337.0583 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.7s 3.043622 1.0 2.000000 1.043622 -0.188791200 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4971 GEPOL Volume 5685.6491 GEPOL Surface-area 2334.7479 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.7s 3.043544 1.0 2.000000 1.043544 -0.188681835 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4970 GEPOL Volume 5686.9904 GEPOL Surface-area 2336.4090 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.6s 3.044277 1.0 2.000000 1.044277 -0.188604999 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4981 GEPOL Volume 5688.7244 GEPOL Surface-area 2347.7032 Calculating surface distance matrix done! ( 0.4s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.8s 3.044363 1.0 2.000000 1.044363 -0.188485317 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4978 GEPOL Volume 5689.5893 GEPOL Surface-area 2347.0386 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.8s 3.044578 1.0 2.000000 1.044578 -0.188437410 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4996 GEPOL Volume 5689.3836 GEPOL Surface-area 2343.7441 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.8s 3.044878 1.0 2.000000 1.044878 -0.188202325 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4989 GEPOL Volume 5691.2480 GEPOL Surface-area 2345.2010 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.8s 3.044696 1.0 2.000000 1.044696 -0.188256827 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4985 GEPOL Volume 5691.5514 GEPOL Surface-area 2347.6132 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 3.044568 1.0 2.000000 1.044568 -0.188278719 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4977 GEPOL Volume 5692.1840 GEPOL Surface-area 2346.2186 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.4s 3.044411 1.0 2.000000 1.044411 -0.188288294 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4990 GEPOL Volume 5691.1725 GEPOL Surface-area 2343.1986 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.6s 3.044444 1.0 2.000000 1.044444 -0.188356925 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4993 GEPOL Volume 5690.2873 GEPOL Surface-area 2342.4993 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.7s 3.044283 1.0 2.000000 1.044283 -0.188396426 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4992 GEPOL Volume 5689.3334 GEPOL Surface-area 2341.6846 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.4s 3.044237 1.0 2.000000 1.044237 -0.188451911 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4987 GEPOL Volume 5688.7265 GEPOL Surface-area 2341.5515 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.6s 3.044127 1.0 2.000000 1.044127 -0.188479033 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4987 GEPOL Volume 5688.5950 GEPOL Surface-area 2341.5843 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.6s 3.044018 1.0 2.000000 1.044018 -0.188476351 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4989 GEPOL Volume 5688.6233 GEPOL Surface-area 2341.8008 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.4s 3.043961 1.0 2.000000 1.043961 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 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