Parallel Execution: Process Information ============================================================================== Rank Node Name NodeID MyNodeRank NodeMaster 0 peyto 0 0 0 1 peyto 0 1 -1 2 peyto 0 2 -1 3 peyto 0 3 -1 4 peyto 0 4 -1 5 peyto 0 5 -1 6 peyto 0 6 -1 ============================================================================== May use up to 61315MB of RAM as shared memory on node 0 Floating license: not using directory /software/ncbr/softrepo/secret/FloatADF Floating license: not using directory /software/ncbr/softrepo/secret/FloatADF Floating license: not using directory /software/ncbr/softrepo/secret/FloatADF Floating license: not using directory /software/ncbr/softrepo/secret/FloatADF Floating license: not using directory /software/ncbr/softrepo/secret/FloatADF Floating license: not using directory /software/ncbr/softrepo/secret/FloatADF Floating license: not using directory /software/ncbr/softrepo/secret/FloatADF ******************************************************************************* * * * -------------------------------- * * Amsterdam Modeling Suite (AMS) 2022.101 * * -------------------------------- * * r102085 2022-02-25 * * * * * * ================= * * | | * * | A M S | * * | | * * ================= * * * * * * Online information and documentation: https://www.scm.com/support/ * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using AMS results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of AMS, https://www.scm.com/license-terms/ * * * ********************** x86_64_linux_intel / intelmpi ************************ Licensed to: Dr. Kulhanek / Comp. Chemistry group / Central European Institute of Technology, Masaryk University / Brno / CZECH REPUBLIC 2023-02-28 13:20:34 SCM User ID: u12212 AMS 2022.101 RunTime: Sep12-2023 14:22:12 ShM Nodes: 1 Procs: 7 AMS jobname: ams AMS jobid : 1137218457 Start directory: /scratch/novotnyj/job_4455.ivavik-pbs.ncbr.muni.cz/main/ Results directory: /scratch/novotnyj/job_4455.ivavik-pbs.ncbr.muni.cz/main/ams.results/ Scratch directory: /scratch/novotnyj/job_4455.ivavik-pbs.ncbr.muni.cz/main/amstmp_ams_kid0.1137218457/ Communication costs MPI_COMM_WORLD: 0.191 usec per message, 0.0052 usec per 8-byte item Communication costs for intra-node: 0.276 usec per message, 0.0052 usec per 8-byte item RNG seed: 1323553384 -1968340754 1214784347 -904595921 602523886 466988651 -1931467767 1712421158 ************************************************************************ * ADF 2022.101 RunTime: Sep12-2023 14:22:12 ShM Nodes: 1 Procs: 7 * ************************************************************************ **************************** * SINGLE POINT CALCULATION * **************************** -------- Geometry -------- Formula: C8H13Cl4NORuS Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 Ru -0.00700000 -0.00352000 0.03844000 2 Cl -2.34769000 0.17670000 0.00000000 3 Cl -0.19191000 -2.35154000 -0.01808000 4 Cl 2.34769000 -0.17670000 0.00000000 5 Cl 0.13831000 2.34837000 0.00000000 6 S 0.05222000 -0.02375000 2.33112000 7 O -1.21846000 0.03570000 3.08012000 8 N -0.02225000 0.00676000 -2.07563000 9 C -0.89251000 -0.73832000 -2.76764000 10 C -0.91908000 -0.76141000 -4.14581000 11 C -0.01732000 0.00940000 -4.87546000 12 C 0.87947000 0.77765000 -4.14286000 13 C 0.84777000 0.75218000 -2.76193000 14 C 0.95172000 -1.43013000 2.94309000 15 C 1.09483000 1.27072000 2.96182000 16 H -1.58179000 -1.32850000 -2.18245000 17 H -1.64866000 -1.38594000 -4.64650000 18 C -0.01944000 0.00420000 -6.36779000 19 H 1.61053000 1.40262000 -4.64036000 20 H 1.53622000 1.34227000 -2.17515000 21 H 0.38136000 -2.31650000 2.67783000 22 H 1.03339000 -1.31764000 4.02359000 23 H 1.92848000 -1.45553000 2.46368000 24 H 0.61378000 2.21591000 2.72422000 25 H 1.17821000 1.12592000 4.03830000 26 H 2.06367000 1.20913000 2.46941000 27 H 0.75029000 0.66143000 -6.77006000 28 H -0.98908000 0.32944000 -6.75139000 29 H 0.15213000 -1.00517000 -6.74847000 Total System Charge -1.00000 ---------------- ADF Engine Input ---------------- Relativity Formalism ZORA Level spin-orbit SpinOrbitMagnetization Collinear End SpinPolarization 1 Unrestricted Yes adddiffusefit True basis Type TZ2P Core none End dependency bas 4e-3 End integration accint 7 End save TAPE10 TAPE21 ESR End scf converge 1e-7 1e-7 iterations 1000 End symmetry Nosym xc hybrid PBE0 End Title: *** (NO TITLE) *** *** adf *** =========================== A T T A C H E D F I L E S =========================== =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) Hybrid: PBE0 == Not Default == SPIN (restricted / unrestr.) Molecule: UNrestricted == Not Default == Fragments: Restricted OTHER ASPECTS Relativistic Corrections: Spin-Orbit (ZORA,MAPA) == Not Default == Unrestricted Option: Collinear approximation *** SPECIAL *** Nuclear Charge Density Model: Point Charge Nuclei Core Treatment: Frozen Orbital(s) Hyperfine or Zeeman Interaction: == Not Default == Unrestricted Option: Spin-polarization axis:X, Y, and Z *** SPECIAL *** Fragment File(s) ---------------- Ru: file : /scratch/novotnyj/job_4455.ivavik-pbs.ncbr.muni.cz/main/ams.results/t21.54A833A4.Ru jobid: 0 title: Ruthenium (TZ2P, all electron) Cl: file : /scratch/novotnyj/job_4455.ivavik-pbs.ncbr.muni.cz/main/ams.results/t21.43066093.Cl jobid: 0 title: Chlorine (TZ2P) S: file : /scratch/novotnyj/job_4455.ivavik-pbs.ncbr.muni.cz/main/ams.results/t21.45EFBABD.S jobid: 0 title: Sulphur (TZ2P) O: file : /scratch/novotnyj/job_4455.ivavik-pbs.ncbr.muni.cz/main/ams.results/t21.26FAF42A.O jobid: 0 title: Oxygen (TZ2P) N: file : /scratch/novotnyj/job_4455.ivavik-pbs.ncbr.muni.cz/main/ams.results/t21.16D24F3F.N jobid: 0 title: Nitrogen (TZ2P) C: file : /scratch/novotnyj/job_4455.ivavik-pbs.ncbr.muni.cz/main/ams.results/t21.5B0E41E1.C jobid: 0 title: Carbon (TZ2P) H: file : /scratch/novotnyj/job_4455.ivavik-pbs.ncbr.muni.cz/main/ams.results/t21.6DE94597.H jobid: 0 title: Hydrogen (TZ2P) =============== G E O M E T R Y *** 3D Molecule *** =============== ATOMS ===== X Y Z CHARGE (Angstrom) Nucl +Core At.Mass -------------------------- ---------------- ------- 1 Ru -0.0070 -0.0035 0.0384 44.00 44.00 101.9043 2 Cl -2.3477 0.1767 0.0000 17.00 17.00 34.9689 3 Cl -0.1919 -2.3515 -0.0181 17.00 17.00 34.9689 4 Cl 2.3477 -0.1767 0.0000 17.00 17.00 34.9689 5 Cl 0.1383 2.3484 0.0000 17.00 17.00 34.9689 6 S 0.0522 -0.0238 2.3311 16.00 16.00 31.9721 7 O -1.2185 0.0357 3.0801 8.00 8.00 15.9949 8 N -0.0222 0.0068 -2.0756 7.00 7.00 14.0031 9 C -0.8925 -0.7383 -2.7676 6.00 6.00 12.0000 10 C -0.9191 -0.7614 -4.1458 6.00 6.00 12.0000 11 C -0.0173 0.0094 -4.8755 6.00 6.00 12.0000 12 C 0.8795 0.7776 -4.1429 6.00 6.00 12.0000 13 C 0.8478 0.7522 -2.7619 6.00 6.00 12.0000 14 C 0.9517 -1.4301 2.9431 6.00 6.00 12.0000 15 C 1.0948 1.2707 2.9618 6.00 6.00 12.0000 16 H -1.5818 -1.3285 -2.1824 1.00 1.00 1.0078 17 H -1.6487 -1.3859 -4.6465 1.00 1.00 1.0078 18 C -0.0194 0.0042 -6.3678 6.00 6.00 12.0000 19 H 1.6105 1.4026 -4.6404 1.00 1.00 1.0078 20 H 1.5362 1.3423 -2.1751 1.00 1.00 1.0078 21 H 0.3814 -2.3165 2.6778 1.00 1.00 1.0078 22 H 1.0334 -1.3176 4.0236 1.00 1.00 1.0078 23 H 1.9285 -1.4555 2.4637 1.00 1.00 1.0078 24 H 0.6138 2.2159 2.7242 1.00 1.00 1.0078 25 H 1.1782 1.1259 4.0383 1.00 1.00 1.0078 26 H 2.0637 1.2091 2.4694 1.00 1.00 1.0078 27 H 0.7503 0.6614 -6.7701 1.00 1.00 1.0078 28 H -0.9891 0.3294 -6.7514 1.00 1.00 1.0078 29 H 0.1521 -1.0052 -6.7485 1.00 1.00 1.0078 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 Ru 1 Ru -0.0070 -0.0035 0.0384 2 Cl 2 Cl -2.3477 0.1767 0.0000 3 Cl 3 Cl -0.1919 -2.3515 -0.0181 4 Cl 4 Cl 2.3477 -0.1767 0.0000 5 Cl 5 Cl 0.1383 2.3484 0.0000 6 S 6 S 0.0522 -0.0238 2.3311 7 O 7 O -1.2185 0.0357 3.0801 8 N 8 N -0.0222 0.0068 -2.0756 9 C 9 C -0.8925 -0.7383 -2.7676 10 C 10 C -0.9191 -0.7614 -4.1458 11 C 11 C -0.0173 0.0094 -4.8755 12 C 12 C 0.8795 0.7776 -4.1429 13 C 13 C 0.8478 0.7522 -2.7619 14 C 14 C 0.9517 -1.4301 2.9431 15 C 15 C 1.0948 1.2707 2.9618 16 C 18 C -0.0194 0.0042 -6.3678 17 H 16 H -1.5818 -1.3285 -2.1824 18 H 17 H -1.6487 -1.3859 -4.6465 19 H 19 H 1.6105 1.4026 -4.6404 20 H 20 H 1.5362 1.3423 -2.1751 21 H 21 H 0.3814 -2.3165 2.6778 22 H 22 H 1.0334 -1.3176 4.0236 23 H 23 H 1.9285 -1.4555 2.4637 24 H 24 H 0.6138 2.2159 2.7242 25 H 25 H 1.1782 1.1259 4.0383 26 H 26 H 2.0637 1.2091 2.4694 27 H 27 H 0.7503 0.6614 -6.7701 28 H 28 H -0.9891 0.3294 -6.7514 29 H 29 H 0.1521 -1.0052 -6.7485 ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: NOSYM Double Group Irreducible Representations (spinor symmetry) ----------------------------------------------------------- A1/2 Symmetry is NOT used when fitting density Configuration of Valence Electrons ================================== ( determined in the SCF procedure ) Total: 205 Net Charge: -1 (Nuclei minus Electrons) Aufbau principle for MO occupations will be applied through SCF cycle no. 500 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. Dependency parameter basis set: 4.000000000000000E-003 1 *************************************************************************************************** **************************************** * B U I L D : (Fragments, Functions) * **************************************** ======= S F O s *** (Symmetrized Fragment Orbitals) *** ======= SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by an irrep of the molecule and by a few (or only one) generating FOs. The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis functions that participate in the description of the SFOs depend on the irrep. The indices of the involved functions are printed below for each irrep. (The complete list of primitive basis functions is printed in another section) Total nr. of (C)SFOs (summation over all irreps) : 646 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. NOTE: the (C)SFOs are single group symmetry adapted orbitals. === A === Nr. of SFOs : 646 Cartesian basis functions that participate in this irrep (total number = 728) : 1 2 3 4 5 6 7 8 9 10 11 12 13 16 19 22 25 28 31 70 14 17 20 23 26 29 32 71 15 18 21 24 27 30 33 72 34 40 46 52 58 64 35 41 47 53 59 65 36 42 48 54 60 66 37 43 49 55 61 67 38 44 50 56 62 68 39 45 51 57 63 69 73 74 75 76 77 78 79 80 81 82 83 84 85 86 93 94 95 87 90 96 99 102 88 91 97 100 103 89 92 98 101 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 131 132 133 125 128 134 137 140 126 129 135 138 141 127 130 136 139 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 169 170 171 163 166 172 175 178 164 167 173 176 179 165 168 174 177 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 207 208 209 201 204 210 213 216 202 205 211 214 217 203 206 212 215 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 245 246 247 239 242 248 251 254 240 243 249 252 255 241 244 250 253 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 281 284 279 282 285 280 283 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 311 314 309 312 315 310 313 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 341 344 339 342 345 340 343 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 371 374 369 372 375 370 373 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 401 404 399 402 405 400 403 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 431 434 429 432 435 430 433 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 461 464 459 462 465 460 463 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 491 494 489 492 495 490 493 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 521 524 519 522 525 520 523 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 551 554 549 552 555 550 553 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 2.000 -808.227 au Ru 1.00 1 S 1 ( -21992.966 eV) 2 2 2.000 -116.959 au Ru 1.00 2 S 1 ( -3182.629 eV) 3 3 2.000 -20.926 au Ru 1.00 3 S 1 ( -569.434 eV) 4 4 2.000 -2.987 au Ru 1.00 4 S 1 ( -81.277 eV) 5 5 1.000 -0.151 au Ru 1.00 5 S 1 ( -4.103 eV) 6 6 -- 0.048 au Ru 1.00 6 S 1 ( 1.310 eV) 7 7 -- 0.464 au Ru 1.00 7 S 1 ( 12.633 eV) 8 8 -- 2.828 au Ru 1.00 8 S 1 ( 76.965 eV) 9 9 -- 17.766 au Ru 1.00 9 S 1 ( 483.443 eV) 10 10 -- 570.641 au Ru 1.00 10 S 1 ( 15527.934 eV) 11 11 -- 4051.316 au Ru 1.00 11 S 1 ( 110241.928 eV) 12 12 -- 19566.514 au Ru 1.00 12 S 1 ( 532431.929 eV) 13 13 2.000 -104.654 au Ru 1.00 1 P:x 1 ( -2847.792 eV) 14 14 2.000 -16.886 au Ru 1.00 2 P:x 1 ( -459.500 eV) 15 15 2.000 -1.842 au Ru 1.00 3 P:x 1 ( -50.131 eV) 16 16 -- 0.012 au Ru 1.00 4 P:x 1 ( 0.324 eV) 17 17 -- 0.729 au Ru 1.00 5 P:x 1 ( 19.825 eV) 18 18 -- 4.232 au Ru 1.00 6 P:x 1 ( 115.153 eV) 19 19 -- 23.337 au Ru 1.00 7 P:x 1 ( 635.042 eV) 20 20 -- 218.780 au Ru 1.00 8 P:x 1 ( 5953.302 eV) 21 21 2.000 -104.654 au Ru 1.00 1 P:y 1 ( -2847.792 eV) 22 22 2.000 -16.886 au Ru 1.00 2 P:y 1 ( -459.500 eV) 23 23 2.000 -1.842 au Ru 1.00 3 P:y 1 ( -50.131 eV) 24 24 -- 0.012 au Ru 1.00 4 P:y 1 ( 0.324 eV) 25 25 -- 0.729 au Ru 1.00 5 P:y 1 ( 19.825 eV) 26 26 -- 4.232 au Ru 1.00 6 P:y 1 ( 115.153 eV) 27 27 -- 23.337 au Ru 1.00 7 P:y 1 ( 635.042 eV) 28 28 -- 218.780 au Ru 1.00 8 P:y 1 ( 5953.302 eV) 29 29 2.000 -104.654 au Ru 1.00 1 P:z 1 ( -2847.792 eV) 30 30 2.000 -16.886 au Ru 1.00 2 P:z 1 ( -459.500 eV) 31 31 2.000 -1.842 au Ru 1.00 3 P:z 1 ( -50.131 eV) 32 32 -- 0.012 au Ru 1.00 4 P:z 1 ( 0.324 eV) 33 33 -- 0.729 au Ru 1.00 5 P:z 1 ( 19.825 eV) 34 34 -- 4.232 au Ru 1.00 6 P:z 1 ( 115.153 eV) 35 35 -- 23.337 au Ru 1.00 7 P:z 1 ( 635.042 eV) 36 36 -- 218.780 au Ru 1.00 8 P:z 1 ( 5953.302 eV) 37 37 2.000 -10.365 au Ru 1.00 1 D:z2 1 ( -282.038 eV) 38 38 1.400 -0.219 au Ru 1.00 2 D:z2 1 ( -5.965 eV) 39 39 -- 0.215 au Ru 1.00 3 D:z2 1 ( 5.845 eV) 40 40 -- 1.468 au Ru 1.00 4 D:z2 1 ( 39.939 eV) 41 41 -- 9.897 au Ru 1.00 5 D:z2 1 ( 269.307 eV) 42 42 -- 64.708 au Ru 1.00 6 D:z2 1 ( 1760.787 eV) 43 43 2.000 -10.365 au Ru 1.00 1 D:x2-y2 1 ( -282.038 eV) 44 44 1.400 -0.219 au Ru 1.00 2 D:x2-y2 1 ( -5.965 eV) 45 45 -- 0.215 au Ru 1.00 3 D:x2-y2 1 ( 5.845 eV) 46 46 -- 1.468 au Ru 1.00 4 D:x2-y2 1 ( 39.939 eV) 47 47 -- 9.897 au Ru 1.00 5 D:x2-y2 1 ( 269.307 eV) 48 48 -- 64.708 au Ru 1.00 6 D:x2-y2 1 ( 1760.787 eV) 49 49 2.000 -10.365 au Ru 1.00 1 D:xy 1 ( -282.038 eV) 50 50 1.400 -0.219 au Ru 1.00 2 D:xy 1 ( -5.965 eV) 51 51 -- 0.215 au Ru 1.00 3 D:xy 1 ( 5.845 eV) 52 52 -- 1.468 au Ru 1.00 4 D:xy 1 ( 39.939 eV) 53 53 -- 9.897 au Ru 1.00 5 D:xy 1 ( 269.307 eV) 54 54 -- 64.708 au Ru 1.00 6 D:xy 1 ( 1760.787 eV) 55 55 2.000 -10.365 au Ru 1.00 1 D:xz 1 ( -282.038 eV) 56 56 1.400 -0.219 au Ru 1.00 2 D:xz 1 ( -5.965 eV) 57 57 -- 0.215 au Ru 1.00 3 D:xz 1 ( 5.845 eV) 58 58 -- 1.468 au Ru 1.00 4 D:xz 1 ( 39.939 eV) 59 59 -- 9.897 au Ru 1.00 5 D:xz 1 ( 269.307 eV) 60 60 -- 64.708 au Ru 1.00 6 D:xz 1 ( 1760.787 eV) 61 61 2.000 -10.365 au Ru 1.00 1 D:yz 1 ( -282.038 eV) 62 62 1.400 -0.219 au Ru 1.00 2 D:yz 1 ( -5.965 eV) 63 63 -- 0.215 au Ru 1.00 3 D:yz 1 ( 5.845 eV) 64 64 -- 1.468 au Ru 1.00 4 D:yz 1 ( 39.939 eV) 65 65 -- 9.897 au Ru 1.00 5 D:yz 1 ( 269.307 eV) 66 66 -- 64.708 au Ru 1.00 6 D:yz 1 ( 1760.787 eV) 67 67 -- 0.910 au Ru 1.00 1 F:z3 1 ( 24.764 eV) 68 68 -- 0.910 au Ru 1.00 1 F:z 1 ( 24.764 eV) 69 69 -- 0.910 au Ru 1.00 1 F:xyz 1 ( 24.764 eV) 70 70 -- 0.910 au Ru 1.00 1 F:z2x 1 ( 24.764 eV) 71 71 -- 0.910 au Ru 1.00 1 F:z2y 1 ( 24.764 eV) 72 72 -- 0.910 au Ru 1.00 1 F:x 1 ( 24.764 eV) 73 73 -- 0.910 au Ru 1.00 1 F:y 1 ( 24.764 eV) 74 74 2.000 -102.119 au Cl 1.00 1 S 2 ( -2778.789 eV) 75 75 2.000 -9.646 au Cl 1.00 2 S 2 ( -262.471 eV) 76 76 2.000 -0.854 au Cl 1.00 3 S 2 ( -23.229 eV) 77 77 -- 0.235 au Cl 1.00 4 S 2 ( 6.405 eV) 78 78 -- 2.083 au Cl 1.00 5 S 2 ( 56.674 eV) 79 79 -- 12.853 au Cl 1.00 6 S 2 ( 349.740 eV) 80 80 -- 206.451 au Cl 1.00 7 S 2 ( 5617.823 eV) 81 81 2.000 -7.311 au Cl 1.00 1 P:x 2 ( -198.932 eV) 82 82 1.667 -0.356 au Cl 1.00 2 P:x 2 ( -9.674 eV) 83 83 -- 0.265 au Cl 1.00 3 P:x 2 ( 7.199 eV) 84 84 -- 2.208 au Cl 1.00 4 P:x 2 ( 60.081 eV) 85 85 -- 19.015 au Cl 1.00 5 P:x 2 ( 517.415 eV) 86 86 2.000 -7.311 au Cl 1.00 1 P:y 2 ( -198.932 eV) 87 87 1.667 -0.356 au Cl 1.00 2 P:y 2 ( -9.674 eV) 88 88 -- 0.265 au Cl 1.00 3 P:y 2 ( 7.199 eV) 89 89 -- 2.208 au Cl 1.00 4 P:y 2 ( 60.081 eV) 90 90 -- 19.015 au Cl 1.00 5 P:y 2 ( 517.415 eV) 91 91 2.000 -7.311 au Cl 1.00 1 P:z 2 ( -198.932 eV) 92 92 1.667 -0.356 au Cl 1.00 2 P:z 2 ( -9.674 eV) 93 93 -- 0.265 au Cl 1.00 3 P:z 2 ( 7.199 eV) 94 94 -- 2.208 au Cl 1.00 4 P:z 2 ( 60.081 eV) 95 95 -- 19.015 au Cl 1.00 5 P:z 2 ( 517.415 eV) 96 96 -- 0.444 au Cl 1.00 1 D:z2 2 ( 12.084 eV) 97 97 -- 0.444 au Cl 1.00 1 D:x2-y2 2 ( 12.084 eV) 98 98 -- 0.444 au Cl 1.00 1 D:xy 2 ( 12.084 eV) 99 99 -- 0.444 au Cl 1.00 1 D:xz 2 ( 12.084 eV) 100 100 -- 0.444 au Cl 1.00 1 D:yz 2 ( 12.084 eV) 101 101 -- 1.251 au Cl 1.00 1 F:z3 2 ( 34.044 eV) 102 102 -- 1.251 au Cl 1.00 1 F:z 2 ( 34.044 eV) 103 103 -- 1.251 au Cl 1.00 1 F:xyz 2 ( 34.044 eV) 104 104 -- 1.251 au Cl 1.00 1 F:z2x 2 ( 34.044 eV) 105 105 -- 1.251 au Cl 1.00 1 F:z2y 2 ( 34.044 eV) 106 106 -- 1.251 au Cl 1.00 1 F:x 2 ( 34.044 eV) 107 107 -- 1.251 au Cl 1.00 1 F:y 2 ( 34.044 eV) 108 108 2.000 -102.119 au Cl 1.00 1 S 3 ( -2778.789 eV) 109 109 2.000 -9.646 au Cl 1.00 2 S 3 ( -262.471 eV) 110 110 2.000 -0.854 au Cl 1.00 3 S 3 ( -23.229 eV) 111 111 -- 0.235 au Cl 1.00 4 S 3 ( 6.405 eV) 112 112 -- 2.083 au Cl 1.00 5 S 3 ( 56.674 eV) 113 113 -- 12.853 au Cl 1.00 6 S 3 ( 349.740 eV) 114 114 -- 206.451 au Cl 1.00 7 S 3 ( 5617.823 eV) 115 115 2.000 -7.311 au Cl 1.00 1 P:x 3 ( -198.932 eV) 116 116 1.667 -0.356 au Cl 1.00 2 P:x 3 ( -9.674 eV) 117 117 -- 0.265 au Cl 1.00 3 P:x 3 ( 7.199 eV) 118 118 -- 2.208 au Cl 1.00 4 P:x 3 ( 60.081 eV) 119 119 -- 19.015 au Cl 1.00 5 P:x 3 ( 517.415 eV) 120 120 2.000 -7.311 au Cl 1.00 1 P:y 3 ( -198.932 eV) 121 121 1.667 -0.356 au Cl 1.00 2 P:y 3 ( -9.674 eV) 122 122 -- 0.265 au Cl 1.00 3 P:y 3 ( 7.199 eV) 123 123 -- 2.208 au Cl 1.00 4 P:y 3 ( 60.081 eV) 124 124 -- 19.015 au Cl 1.00 5 P:y 3 ( 517.415 eV) 125 125 2.000 -7.311 au Cl 1.00 1 P:z 3 ( -198.932 eV) 126 126 1.667 -0.356 au Cl 1.00 2 P:z 3 ( -9.674 eV) 127 127 -- 0.265 au Cl 1.00 3 P:z 3 ( 7.199 eV) 128 128 -- 2.208 au Cl 1.00 4 P:z 3 ( 60.081 eV) 129 129 -- 19.015 au Cl 1.00 5 P:z 3 ( 517.415 eV) 130 130 -- 0.444 au Cl 1.00 1 D:z2 3 ( 12.084 eV) 131 131 -- 0.444 au Cl 1.00 1 D:x2-y2 3 ( 12.084 eV) 132 132 -- 0.444 au Cl 1.00 1 D:xy 3 ( 12.084 eV) 133 133 -- 0.444 au Cl 1.00 1 D:xz 3 ( 12.084 eV) 134 134 -- 0.444 au Cl 1.00 1 D:yz 3 ( 12.084 eV) 135 135 -- 1.251 au Cl 1.00 1 F:z3 3 ( 34.044 eV) 136 136 -- 1.251 au Cl 1.00 1 F:z 3 ( 34.044 eV) 137 137 -- 1.251 au Cl 1.00 1 F:xyz 3 ( 34.044 eV) 138 138 -- 1.251 au Cl 1.00 1 F:z2x 3 ( 34.044 eV) 139 139 -- 1.251 au Cl 1.00 1 F:z2y 3 ( 34.044 eV) 140 140 -- 1.251 au Cl 1.00 1 F:x 3 ( 34.044 eV) 141 141 -- 1.251 au Cl 1.00 1 F:y 3 ( 34.044 eV) 142 142 2.000 -102.119 au Cl 1.00 1 S 4 ( -2778.789 eV) 143 143 2.000 -9.646 au Cl 1.00 2 S 4 ( -262.471 eV) 144 144 2.000 -0.854 au Cl 1.00 3 S 4 ( -23.229 eV) 145 145 -- 0.235 au Cl 1.00 4 S 4 ( 6.405 eV) 146 146 -- 2.083 au Cl 1.00 5 S 4 ( 56.674 eV) 147 147 -- 12.853 au Cl 1.00 6 S 4 ( 349.740 eV) 148 148 -- 206.451 au Cl 1.00 7 S 4 ( 5617.823 eV) 149 149 2.000 -7.311 au Cl 1.00 1 P:x 4 ( -198.932 eV) 150 150 1.667 -0.356 au Cl 1.00 2 P:x 4 ( -9.674 eV) 151 151 -- 0.265 au Cl 1.00 3 P:x 4 ( 7.199 eV) 152 152 -- 2.208 au Cl 1.00 4 P:x 4 ( 60.081 eV) 153 153 -- 19.015 au Cl 1.00 5 P:x 4 ( 517.415 eV) 154 154 2.000 -7.311 au Cl 1.00 1 P:y 4 ( -198.932 eV) 155 155 1.667 -0.356 au Cl 1.00 2 P:y 4 ( -9.674 eV) 156 156 -- 0.265 au Cl 1.00 3 P:y 4 ( 7.199 eV) 157 157 -- 2.208 au Cl 1.00 4 P:y 4 ( 60.081 eV) 158 158 -- 19.015 au Cl 1.00 5 P:y 4 ( 517.415 eV) 159 159 2.000 -7.311 au Cl 1.00 1 P:z 4 ( -198.932 eV) 160 160 1.667 -0.356 au Cl 1.00 2 P:z 4 ( -9.674 eV) 161 161 -- 0.265 au Cl 1.00 3 P:z 4 ( 7.199 eV) 162 162 -- 2.208 au Cl 1.00 4 P:z 4 ( 60.081 eV) 163 163 -- 19.015 au Cl 1.00 5 P:z 4 ( 517.415 eV) 164 164 -- 0.444 au Cl 1.00 1 D:z2 4 ( 12.084 eV) 165 165 -- 0.444 au Cl 1.00 1 D:x2-y2 4 ( 12.084 eV) 166 166 -- 0.444 au Cl 1.00 1 D:xy 4 ( 12.084 eV) 167 167 -- 0.444 au Cl 1.00 1 D:xz 4 ( 12.084 eV) 168 168 -- 0.444 au Cl 1.00 1 D:yz 4 ( 12.084 eV) 169 169 -- 1.251 au Cl 1.00 1 F:z3 4 ( 34.044 eV) 170 170 -- 1.251 au Cl 1.00 1 F:z 4 ( 34.044 eV) 171 171 -- 1.251 au Cl 1.00 1 F:xyz 4 ( 34.044 eV) 172 172 -- 1.251 au Cl 1.00 1 F:z2x 4 ( 34.044 eV) 173 173 -- 1.251 au Cl 1.00 1 F:z2y 4 ( 34.044 eV) 174 174 -- 1.251 au Cl 1.00 1 F:x 4 ( 34.044 eV) 175 175 -- 1.251 au Cl 1.00 1 F:y 4 ( 34.044 eV) 176 176 2.000 -102.119 au Cl 1.00 1 S 5 ( -2778.789 eV) 177 177 2.000 -9.646 au Cl 1.00 2 S 5 ( -262.471 eV) 178 178 2.000 -0.854 au Cl 1.00 3 S 5 ( -23.229 eV) 179 179 -- 0.235 au Cl 1.00 4 S 5 ( 6.405 eV) 180 180 -- 2.083 au Cl 1.00 5 S 5 ( 56.674 eV) 181 181 -- 12.853 au Cl 1.00 6 S 5 ( 349.740 eV) 182 182 -- 206.451 au Cl 1.00 7 S 5 ( 5617.823 eV) 183 183 2.000 -7.311 au Cl 1.00 1 P:x 5 ( -198.932 eV) 184 184 1.667 -0.356 au Cl 1.00 2 P:x 5 ( -9.674 eV) 185 185 -- 0.265 au Cl 1.00 3 P:x 5 ( 7.199 eV) 186 186 -- 2.208 au Cl 1.00 4 P:x 5 ( 60.081 eV) 187 187 -- 19.015 au Cl 1.00 5 P:x 5 ( 517.415 eV) 188 188 2.000 -7.311 au Cl 1.00 1 P:y 5 ( -198.932 eV) 189 189 1.667 -0.356 au Cl 1.00 2 P:y 5 ( -9.674 eV) 190 190 -- 0.265 au Cl 1.00 3 P:y 5 ( 7.199 eV) 191 191 -- 2.208 au Cl 1.00 4 P:y 5 ( 60.081 eV) 192 192 -- 19.015 au Cl 1.00 5 P:y 5 ( 517.415 eV) 193 193 2.000 -7.311 au Cl 1.00 1 P:z 5 ( -198.932 eV) 194 194 1.667 -0.356 au Cl 1.00 2 P:z 5 ( -9.674 eV) 195 195 -- 0.265 au Cl 1.00 3 P:z 5 ( 7.199 eV) 196 196 -- 2.208 au Cl 1.00 4 P:z 5 ( 60.081 eV) 197 197 -- 19.015 au Cl 1.00 5 P:z 5 ( 517.415 eV) 198 198 -- 0.444 au Cl 1.00 1 D:z2 5 ( 12.084 eV) 199 199 -- 0.444 au Cl 1.00 1 D:x2-y2 5 ( 12.084 eV) 200 200 -- 0.444 au Cl 1.00 1 D:xy 5 ( 12.084 eV) 201 201 -- 0.444 au Cl 1.00 1 D:xz 5 ( 12.084 eV) 202 202 -- 0.444 au Cl 1.00 1 D:yz 5 ( 12.084 eV) 203 203 -- 1.251 au Cl 1.00 1 F:z3 5 ( 34.044 eV) 204 204 -- 1.251 au Cl 1.00 1 F:z 5 ( 34.044 eV) 205 205 -- 1.251 au Cl 1.00 1 F:xyz 5 ( 34.044 eV) 206 206 -- 1.251 au Cl 1.00 1 F:z2x 5 ( 34.044 eV) 207 207 -- 1.251 au Cl 1.00 1 F:z2y 5 ( 34.044 eV) 208 208 -- 1.251 au Cl 1.00 1 F:x 5 ( 34.044 eV) 209 209 -- 1.251 au Cl 1.00 1 F:y 5 ( 34.044 eV) 210 210 2.000 -89.376 au S 1.00 1 S 6 ( -2432.042 eV) 211 211 2.000 -8.117 au S 1.00 2 S 6 ( -220.876 eV) 212 212 2.000 -0.714 au S 1.00 3 S 6 ( -19.422 eV) 213 213 -- 0.229 au S 1.00 4 S 6 ( 6.231 eV) 214 214 -- 2.114 au S 1.00 5 S 6 ( 57.514 eV) 215 215 -- 12.772 au S 1.00 6 S 6 ( 347.549 eV) 216 216 -- 192.914 au S 1.00 7 S 6 ( 5249.445 eV) 217 217 2.000 -5.999 au S 1.00 1 P:x 6 ( -163.249 eV) 218 218 1.333 -0.278 au S 1.00 2 P:x 6 ( -7.578 eV) 219 219 -- 0.156 au S 1.00 3 P:x 6 ( 4.258 eV) 220 220 -- 1.281 au S 1.00 4 P:x 6 ( 34.854 eV) 221 221 -- 13.223 au S 1.00 5 P:x 6 ( 359.818 eV) 222 222 2.000 -5.999 au S 1.00 1 P:y 6 ( -163.249 eV) 223 223 1.333 -0.278 au S 1.00 2 P:y 6 ( -7.578 eV) 224 224 -- 0.156 au S 1.00 3 P:y 6 ( 4.258 eV) 225 225 -- 1.281 au S 1.00 4 P:y 6 ( 34.854 eV) 226 226 -- 13.223 au S 1.00 5 P:y 6 ( 359.818 eV) 227 227 2.000 -5.999 au S 1.00 1 P:z 6 ( -163.249 eV) 228 228 1.333 -0.278 au S 1.00 2 P:z 6 ( -7.578 eV) 229 229 -- 0.156 au S 1.00 3 P:z 6 ( 4.258 eV) 230 230 -- 1.281 au S 1.00 4 P:z 6 ( 34.854 eV) 231 231 -- 13.223 au S 1.00 5 P:z 6 ( 359.818 eV) 232 232 -- 0.493 au S 1.00 1 D:z2 6 ( 13.420 eV) 233 233 -- 0.493 au S 1.00 1 D:x2-y2 6 ( 13.420 eV) 234 234 -- 0.493 au S 1.00 1 D:xy 6 ( 13.420 eV) 235 235 -- 0.493 au S 1.00 1 D:xz 6 ( 13.420 eV) 236 236 -- 0.493 au S 1.00 1 D:yz 6 ( 13.420 eV) 237 237 -- 1.337 au S 1.00 1 F:z3 6 ( 36.374 eV) 238 238 -- 1.337 au S 1.00 1 F:z 6 ( 36.374 eV) 239 239 -- 1.337 au S 1.00 1 F:xyz 6 ( 36.374 eV) 240 240 -- 1.337 au S 1.00 1 F:z2x 6 ( 36.374 eV) 241 241 -- 1.337 au S 1.00 1 F:z2y 6 ( 36.374 eV) 242 242 -- 1.337 au S 1.00 1 F:x 6 ( 36.374 eV) 243 243 -- 1.337 au S 1.00 1 F:y 6 ( 36.374 eV) 244 244 2.000 -19.396 au O 1.00 1 S 7 ( -527.802 eV) 245 245 2.000 -0.999 au O 1.00 2 S 7 ( -27.198 eV) 246 246 -- 0.856 au O 1.00 3 S 7 ( 23.286 eV) 247 247 -- 13.669 au O 1.00 4 S 7 ( 371.949 eV) 248 248 -- 122.369 au O 1.00 5 S 7 ( 3329.820 eV) 249 249 1.333 -0.366 au O 1.00 1 P:x 7 ( -9.955 eV) 250 250 -- 0.397 au O 1.00 2 P:x 7 ( 10.811 eV) 251 251 -- 3.979 au O 1.00 3 P:x 7 ( 108.277 eV) 252 252 1.333 -0.366 au O 1.00 1 P:y 7 ( -9.955 eV) 253 253 -- 0.397 au O 1.00 2 P:y 7 ( 10.811 eV) 254 254 -- 3.979 au O 1.00 3 P:y 7 ( 108.277 eV) 255 255 1.333 -0.366 au O 1.00 1 P:z 7 ( -9.955 eV) 256 256 -- 0.397 au O 1.00 2 P:z 7 ( 10.811 eV) 257 257 -- 3.979 au O 1.00 3 P:z 7 ( 108.277 eV) 258 258 -- 1.128 au O 1.00 1 D:z2 7 ( 30.706 eV) 259 259 -- 1.128 au O 1.00 1 D:x2-y2 7 ( 30.706 eV) 260 260 -- 1.128 au O 1.00 1 D:xy 7 ( 30.706 eV) 261 261 -- 1.128 au O 1.00 1 D:xz 7 ( 30.706 eV) 262 262 -- 1.128 au O 1.00 1 D:yz 7 ( 30.706 eV) 263 263 -- 3.446 au O 1.00 1 F:z3 7 ( 93.772 eV) 264 264 -- 3.446 au O 1.00 1 F:z 7 ( 93.772 eV) 265 265 -- 3.446 au O 1.00 1 F:xyz 7 ( 93.772 eV) 266 266 -- 3.446 au O 1.00 1 F:z2x 7 ( 93.772 eV) 267 267 -- 3.446 au O 1.00 1 F:z2y 7 ( 93.772 eV) 268 268 -- 3.446 au O 1.00 1 F:x 7 ( 93.772 eV) 269 269 -- 3.446 au O 1.00 1 F:y 7 ( 93.772 eV) 270 270 2.000 -14.564 au N 1.00 1 S 8 ( -396.301 eV) 271 271 2.000 -0.781 au N 1.00 2 S 8 ( -21.259 eV) 272 272 -- 0.567 au N 1.00 3 S 8 ( 15.427 eV) 273 273 -- 7.036 au N 1.00 4 S 8 ( 191.464 eV) 274 274 -- 64.013 au N 1.00 5 S 8 ( 1741.876 eV) 275 275 1.000 -0.270 au N 1.00 1 P:x 8 ( -7.353 eV) 276 276 -- 0.326 au N 1.00 2 P:x 8 ( 8.878 eV) 277 277 -- 3.416 au N 1.00 3 P:x 8 ( 92.954 eV) 278 278 1.000 -0.270 au N 1.00 1 P:y 8 ( -7.353 eV) 279 279 -- 0.326 au N 1.00 2 P:y 8 ( 8.878 eV) 280 280 -- 3.416 au N 1.00 3 P:y 8 ( 92.954 eV) 281 281 1.000 -0.270 au N 1.00 1 P:z 8 ( -7.353 eV) 282 282 -- 0.326 au N 1.00 2 P:z 8 ( 8.878 eV) 283 283 -- 3.416 au N 1.00 3 P:z 8 ( 92.954 eV) 284 284 -- 1.308 au N 1.00 1 D:z2 8 ( 35.586 eV) 285 285 -- 1.308 au N 1.00 1 D:x2-y2 8 ( 35.586 eV) 286 286 -- 1.308 au N 1.00 1 D:xy 8 ( 35.586 eV) 287 287 -- 1.308 au N 1.00 1 D:xz 8 ( 35.586 eV) 288 288 -- 1.308 au N 1.00 1 D:yz 8 ( 35.586 eV) 289 289 -- 4.100 au N 1.00 1 F:z3 8 ( 111.559 eV) 290 290 -- 4.100 au N 1.00 1 F:z 8 ( 111.559 eV) 291 291 -- 4.100 au N 1.00 1 F:xyz 8 ( 111.559 eV) 292 292 -- 4.100 au N 1.00 1 F:z2x 8 ( 111.559 eV) 293 293 -- 4.100 au N 1.00 1 F:z2y 8 ( 111.559 eV) 294 294 -- 4.100 au N 1.00 1 F:x 8 ( 111.559 eV) 295 295 -- 4.100 au N 1.00 1 F:y 8 ( 111.559 eV) 296 296 2.000 -10.410 au C 1.00 1 S 9 ( -283.269 eV) 297 297 2.000 -0.583 au C 1.00 2 S 9 ( -15.871 eV) 298 298 -- 0.414 au C 1.00 3 S 9 ( 11.266 eV) 299 299 -- 5.548 au C 1.00 4 S 9 ( 150.972 eV) 300 300 -- 50.361 au C 1.00 5 S 9 ( 1370.394 eV) 301 301 0.667 -0.185 au C 1.00 1 P:x 9 ( -5.048 eV) 302 302 -- 0.203 au C 1.00 2 P:x 9 ( 5.519 eV) 303 303 -- 2.124 au C 1.00 3 P:x 9 ( 57.805 eV) 304 304 0.667 -0.185 au C 1.00 1 P:y 9 ( -5.048 eV) 305 305 -- 0.203 au C 1.00 2 P:y 9 ( 5.519 eV) 306 306 -- 2.124 au C 1.00 3 P:y 9 ( 57.805 eV) 307 307 0.667 -0.185 au C 1.00 1 P:z 9 ( -5.048 eV) 308 308 -- 0.203 au C 1.00 2 P:z 9 ( 5.519 eV) 309 309 -- 2.124 au C 1.00 3 P:z 9 ( 57.805 eV) 310 310 -- 1.300 au C 1.00 1 D:z2 9 ( 35.364 eV) 311 311 -- 1.300 au C 1.00 1 D:x2-y2 9 ( 35.364 eV) 312 312 -- 1.300 au C 1.00 1 D:xy 9 ( 35.364 eV) 313 313 -- 1.300 au C 1.00 1 D:xz 9 ( 35.364 eV) 314 314 -- 1.300 au C 1.00 1 D:yz 9 ( 35.364 eV) 315 315 -- 4.096 au C 1.00 1 F:z3 9 ( 111.471 eV) 316 316 -- 4.096 au C 1.00 1 F:z 9 ( 111.471 eV) 317 317 -- 4.096 au C 1.00 1 F:xyz 9 ( 111.471 eV) 318 318 -- 4.096 au C 1.00 1 F:z2x 9 ( 111.471 eV) 319 319 -- 4.096 au C 1.00 1 F:z2y 9 ( 111.471 eV) 320 320 -- 4.096 au C 1.00 1 F:x 9 ( 111.471 eV) 321 321 -- 4.096 au C 1.00 1 F:y 9 ( 111.471 eV) 322 322 2.000 -10.410 au C 1.00 1 S 10 ( -283.269 eV) 323 323 2.000 -0.583 au C 1.00 2 S 10 ( -15.871 eV) 324 324 -- 0.414 au C 1.00 3 S 10 ( 11.266 eV) 325 325 -- 5.548 au C 1.00 4 S 10 ( 150.972 eV) 326 326 -- 50.361 au C 1.00 5 S 10 ( 1370.394 eV) 327 327 0.667 -0.185 au C 1.00 1 P:x 10 ( -5.048 eV) 328 328 -- 0.203 au C 1.00 2 P:x 10 ( 5.519 eV) 329 329 -- 2.124 au C 1.00 3 P:x 10 ( 57.805 eV) 330 330 0.667 -0.185 au C 1.00 1 P:y 10 ( -5.048 eV) 331 331 -- 0.203 au C 1.00 2 P:y 10 ( 5.519 eV) 332 332 -- 2.124 au C 1.00 3 P:y 10 ( 57.805 eV) 333 333 0.667 -0.185 au C 1.00 1 P:z 10 ( -5.048 eV) 334 334 -- 0.203 au C 1.00 2 P:z 10 ( 5.519 eV) 335 335 -- 2.124 au C 1.00 3 P:z 10 ( 57.805 eV) 336 336 -- 1.300 au C 1.00 1 D:z2 10 ( 35.364 eV) 337 337 -- 1.300 au C 1.00 1 D:x2-y2 10 ( 35.364 eV) 338 338 -- 1.300 au C 1.00 1 D:xy 10 ( 35.364 eV) 339 339 -- 1.300 au C 1.00 1 D:xz 10 ( 35.364 eV) 340 340 -- 1.300 au C 1.00 1 D:yz 10 ( 35.364 eV) 341 341 -- 4.096 au C 1.00 1 F:z3 10 ( 111.471 eV) 342 342 -- 4.096 au C 1.00 1 F:z 10 ( 111.471 eV) 343 343 -- 4.096 au C 1.00 1 F:xyz 10 ( 111.471 eV) 344 344 -- 4.096 au C 1.00 1 F:z2x 10 ( 111.471 eV) 345 345 -- 4.096 au C 1.00 1 F:z2y 10 ( 111.471 eV) 346 346 -- 4.096 au C 1.00 1 F:x 10 ( 111.471 eV) 347 347 -- 4.096 au C 1.00 1 F:y 10 ( 111.471 eV) 348 348 2.000 -10.410 au C 1.00 1 S 11 ( -283.269 eV) 349 349 2.000 -0.583 au C 1.00 2 S 11 ( -15.871 eV) 350 350 -- 0.414 au C 1.00 3 S 11 ( 11.266 eV) 351 351 -- 5.548 au C 1.00 4 S 11 ( 150.972 eV) 352 352 -- 50.361 au C 1.00 5 S 11 ( 1370.394 eV) 353 353 0.667 -0.185 au C 1.00 1 P:x 11 ( -5.048 eV) 354 354 -- 0.203 au C 1.00 2 P:x 11 ( 5.519 eV) 355 355 -- 2.124 au C 1.00 3 P:x 11 ( 57.805 eV) 356 356 0.667 -0.185 au C 1.00 1 P:y 11 ( -5.048 eV) 357 357 -- 0.203 au C 1.00 2 P:y 11 ( 5.519 eV) 358 358 -- 2.124 au C 1.00 3 P:y 11 ( 57.805 eV) 359 359 0.667 -0.185 au C 1.00 1 P:z 11 ( -5.048 eV) 360 360 -- 0.203 au C 1.00 2 P:z 11 ( 5.519 eV) 361 361 -- 2.124 au C 1.00 3 P:z 11 ( 57.805 eV) 362 362 -- 1.300 au C 1.00 1 D:z2 11 ( 35.364 eV) 363 363 -- 1.300 au C 1.00 1 D:x2-y2 11 ( 35.364 eV) 364 364 -- 1.300 au C 1.00 1 D:xy 11 ( 35.364 eV) 365 365 -- 1.300 au C 1.00 1 D:xz 11 ( 35.364 eV) 366 366 -- 1.300 au C 1.00 1 D:yz 11 ( 35.364 eV) 367 367 -- 4.096 au C 1.00 1 F:z3 11 ( 111.471 eV) 368 368 -- 4.096 au C 1.00 1 F:z 11 ( 111.471 eV) 369 369 -- 4.096 au C 1.00 1 F:xyz 11 ( 111.471 eV) 370 370 -- 4.096 au C 1.00 1 F:z2x 11 ( 111.471 eV) 371 371 -- 4.096 au C 1.00 1 F:z2y 11 ( 111.471 eV) 372 372 -- 4.096 au C 1.00 1 F:x 11 ( 111.471 eV) 373 373 -- 4.096 au C 1.00 1 F:y 11 ( 111.471 eV) 374 374 2.000 -10.410 au C 1.00 1 S 12 ( -283.269 eV) 375 375 2.000 -0.583 au C 1.00 2 S 12 ( -15.871 eV) 376 376 -- 0.414 au C 1.00 3 S 12 ( 11.266 eV) 377 377 -- 5.548 au C 1.00 4 S 12 ( 150.972 eV) 378 378 -- 50.361 au C 1.00 5 S 12 ( 1370.394 eV) 379 379 0.667 -0.185 au C 1.00 1 P:x 12 ( -5.048 eV) 380 380 -- 0.203 au C 1.00 2 P:x 12 ( 5.519 eV) 381 381 -- 2.124 au C 1.00 3 P:x 12 ( 57.805 eV) 382 382 0.667 -0.185 au C 1.00 1 P:y 12 ( -5.048 eV) 383 383 -- 0.203 au C 1.00 2 P:y 12 ( 5.519 eV) 384 384 -- 2.124 au C 1.00 3 P:y 12 ( 57.805 eV) 385 385 0.667 -0.185 au C 1.00 1 P:z 12 ( -5.048 eV) 386 386 -- 0.203 au C 1.00 2 P:z 12 ( 5.519 eV) 387 387 -- 2.124 au C 1.00 3 P:z 12 ( 57.805 eV) 388 388 -- 1.300 au C 1.00 1 D:z2 12 ( 35.364 eV) 389 389 -- 1.300 au C 1.00 1 D:x2-y2 12 ( 35.364 eV) 390 390 -- 1.300 au C 1.00 1 D:xy 12 ( 35.364 eV) 391 391 -- 1.300 au C 1.00 1 D:xz 12 ( 35.364 eV) 392 392 -- 1.300 au C 1.00 1 D:yz 12 ( 35.364 eV) 393 393 -- 4.096 au C 1.00 1 F:z3 12 ( 111.471 eV) 394 394 -- 4.096 au C 1.00 1 F:z 12 ( 111.471 eV) 395 395 -- 4.096 au C 1.00 1 F:xyz 12 ( 111.471 eV) 396 396 -- 4.096 au C 1.00 1 F:z2x 12 ( 111.471 eV) 397 397 -- 4.096 au C 1.00 1 F:z2y 12 ( 111.471 eV) 398 398 -- 4.096 au C 1.00 1 F:x 12 ( 111.471 eV) 399 399 -- 4.096 au C 1.00 1 F:y 12 ( 111.471 eV) 400 400 2.000 -10.410 au C 1.00 1 S 13 ( -283.269 eV) 401 401 2.000 -0.583 au C 1.00 2 S 13 ( -15.871 eV) 402 402 -- 0.414 au C 1.00 3 S 13 ( 11.266 eV) 403 403 -- 5.548 au C 1.00 4 S 13 ( 150.972 eV) 404 404 -- 50.361 au C 1.00 5 S 13 ( 1370.394 eV) 405 405 0.667 -0.185 au C 1.00 1 P:x 13 ( -5.048 eV) 406 406 -- 0.203 au C 1.00 2 P:x 13 ( 5.519 eV) 407 407 -- 2.124 au C 1.00 3 P:x 13 ( 57.805 eV) 408 408 0.667 -0.185 au C 1.00 1 P:y 13 ( -5.048 eV) 409 409 -- 0.203 au C 1.00 2 P:y 13 ( 5.519 eV) 410 410 -- 2.124 au C 1.00 3 P:y 13 ( 57.805 eV) 411 411 0.667 -0.185 au C 1.00 1 P:z 13 ( -5.048 eV) 412 412 -- 0.203 au C 1.00 2 P:z 13 ( 5.519 eV) 413 413 -- 2.124 au C 1.00 3 P:z 13 ( 57.805 eV) 414 414 -- 1.300 au C 1.00 1 D:z2 13 ( 35.364 eV) 415 415 -- 1.300 au C 1.00 1 D:x2-y2 13 ( 35.364 eV) 416 416 -- 1.300 au C 1.00 1 D:xy 13 ( 35.364 eV) 417 417 -- 1.300 au C 1.00 1 D:xz 13 ( 35.364 eV) 418 418 -- 1.300 au C 1.00 1 D:yz 13 ( 35.364 eV) 419 419 -- 4.096 au C 1.00 1 F:z3 13 ( 111.471 eV) 420 420 -- 4.096 au C 1.00 1 F:z 13 ( 111.471 eV) 421 421 -- 4.096 au C 1.00 1 F:xyz 13 ( 111.471 eV) 422 422 -- 4.096 au C 1.00 1 F:z2x 13 ( 111.471 eV) 423 423 -- 4.096 au C 1.00 1 F:z2y 13 ( 111.471 eV) 424 424 -- 4.096 au C 1.00 1 F:x 13 ( 111.471 eV) 425 425 -- 4.096 au C 1.00 1 F:y 13 ( 111.471 eV) 426 426 2.000 -10.410 au C 1.00 1 S 14 ( -283.269 eV) 427 427 2.000 -0.583 au C 1.00 2 S 14 ( -15.871 eV) 428 428 -- 0.414 au C 1.00 3 S 14 ( 11.266 eV) 429 429 -- 5.548 au C 1.00 4 S 14 ( 150.972 eV) 430 430 -- 50.361 au C 1.00 5 S 14 ( 1370.394 eV) 431 431 0.667 -0.185 au C 1.00 1 P:x 14 ( -5.048 eV) 432 432 -- 0.203 au C 1.00 2 P:x 14 ( 5.519 eV) 433 433 -- 2.124 au C 1.00 3 P:x 14 ( 57.805 eV) 434 434 0.667 -0.185 au C 1.00 1 P:y 14 ( -5.048 eV) 435 435 -- 0.203 au C 1.00 2 P:y 14 ( 5.519 eV) 436 436 -- 2.124 au C 1.00 3 P:y 14 ( 57.805 eV) 437 437 0.667 -0.185 au C 1.00 1 P:z 14 ( -5.048 eV) 438 438 -- 0.203 au C 1.00 2 P:z 14 ( 5.519 eV) 439 439 -- 2.124 au C 1.00 3 P:z 14 ( 57.805 eV) 440 440 -- 1.300 au C 1.00 1 D:z2 14 ( 35.364 eV) 441 441 -- 1.300 au C 1.00 1 D:x2-y2 14 ( 35.364 eV) 442 442 -- 1.300 au C 1.00 1 D:xy 14 ( 35.364 eV) 443 443 -- 1.300 au C 1.00 1 D:xz 14 ( 35.364 eV) 444 444 -- 1.300 au C 1.00 1 D:yz 14 ( 35.364 eV) 445 445 -- 4.096 au C 1.00 1 F:z3 14 ( 111.471 eV) 446 446 -- 4.096 au C 1.00 1 F:z 14 ( 111.471 eV) 447 447 -- 4.096 au C 1.00 1 F:xyz 14 ( 111.471 eV) 448 448 -- 4.096 au C 1.00 1 F:z2x 14 ( 111.471 eV) 449 449 -- 4.096 au C 1.00 1 F:z2y 14 ( 111.471 eV) 450 450 -- 4.096 au C 1.00 1 F:x 14 ( 111.471 eV) 451 451 -- 4.096 au C 1.00 1 F:y 14 ( 111.471 eV) 452 452 2.000 -10.410 au C 1.00 1 S 15 ( -283.269 eV) 453 453 2.000 -0.583 au C 1.00 2 S 15 ( -15.871 eV) 454 454 -- 0.414 au C 1.00 3 S 15 ( 11.266 eV) 455 455 -- 5.548 au C 1.00 4 S 15 ( 150.972 eV) 456 456 -- 50.361 au C 1.00 5 S 15 ( 1370.394 eV) 457 457 0.667 -0.185 au C 1.00 1 P:x 15 ( -5.048 eV) 458 458 -- 0.203 au C 1.00 2 P:x 15 ( 5.519 eV) 459 459 -- 2.124 au C 1.00 3 P:x 15 ( 57.805 eV) 460 460 0.667 -0.185 au C 1.00 1 P:y 15 ( -5.048 eV) 461 461 -- 0.203 au C 1.00 2 P:y 15 ( 5.519 eV) 462 462 -- 2.124 au C 1.00 3 P:y 15 ( 57.805 eV) 463 463 0.667 -0.185 au C 1.00 1 P:z 15 ( -5.048 eV) 464 464 -- 0.203 au C 1.00 2 P:z 15 ( 5.519 eV) 465 465 -- 2.124 au C 1.00 3 P:z 15 ( 57.805 eV) 466 466 -- 1.300 au C 1.00 1 D:z2 15 ( 35.364 eV) 467 467 -- 1.300 au C 1.00 1 D:x2-y2 15 ( 35.364 eV) 468 468 -- 1.300 au C 1.00 1 D:xy 15 ( 35.364 eV) 469 469 -- 1.300 au C 1.00 1 D:xz 15 ( 35.364 eV) 470 470 -- 1.300 au C 1.00 1 D:yz 15 ( 35.364 eV) 471 471 -- 4.096 au C 1.00 1 F:z3 15 ( 111.471 eV) 472 472 -- 4.096 au C 1.00 1 F:z 15 ( 111.471 eV) 473 473 -- 4.096 au C 1.00 1 F:xyz 15 ( 111.471 eV) 474 474 -- 4.096 au C 1.00 1 F:z2x 15 ( 111.471 eV) 475 475 -- 4.096 au C 1.00 1 F:z2y 15 ( 111.471 eV) 476 476 -- 4.096 au C 1.00 1 F:x 15 ( 111.471 eV) 477 477 -- 4.096 au C 1.00 1 F:y 15 ( 111.471 eV) 478 478 2.000 -10.410 au C 1.00 1 S 16 ( -283.269 eV) 479 479 2.000 -0.583 au C 1.00 2 S 16 ( -15.871 eV) 480 480 -- 0.414 au C 1.00 3 S 16 ( 11.266 eV) 481 481 -- 5.548 au C 1.00 4 S 16 ( 150.972 eV) 482 482 -- 50.361 au C 1.00 5 S 16 ( 1370.394 eV) 483 483 0.667 -0.185 au C 1.00 1 P:x 16 ( -5.048 eV) 484 484 -- 0.203 au C 1.00 2 P:x 16 ( 5.519 eV) 485 485 -- 2.124 au C 1.00 3 P:x 16 ( 57.805 eV) 486 486 0.667 -0.185 au C 1.00 1 P:y 16 ( -5.048 eV) 487 487 -- 0.203 au C 1.00 2 P:y 16 ( 5.519 eV) 488 488 -- 2.124 au C 1.00 3 P:y 16 ( 57.805 eV) 489 489 0.667 -0.185 au C 1.00 1 P:z 16 ( -5.048 eV) 490 490 -- 0.203 au C 1.00 2 P:z 16 ( 5.519 eV) 491 491 -- 2.124 au C 1.00 3 P:z 16 ( 57.805 eV) 492 492 -- 1.300 au C 1.00 1 D:z2 16 ( 35.364 eV) 493 493 -- 1.300 au C 1.00 1 D:x2-y2 16 ( 35.364 eV) 494 494 -- 1.300 au C 1.00 1 D:xy 16 ( 35.364 eV) 495 495 -- 1.300 au C 1.00 1 D:xz 16 ( 35.364 eV) 496 496 -- 1.300 au C 1.00 1 D:yz 16 ( 35.364 eV) 497 497 -- 4.096 au C 1.00 1 F:z3 16 ( 111.471 eV) 498 498 -- 4.096 au C 1.00 1 F:z 16 ( 111.471 eV) 499 499 -- 4.096 au C 1.00 1 F:xyz 16 ( 111.471 eV) 500 500 -- 4.096 au C 1.00 1 F:z2x 16 ( 111.471 eV) 501 501 -- 4.096 au C 1.00 1 F:z2y 16 ( 111.471 eV) 502 502 -- 4.096 au C 1.00 1 F:x 16 ( 111.471 eV) 503 503 -- 4.096 au C 1.00 1 F:y 16 ( 111.471 eV) 504 504 1.000 -0.242 au H 1.00 1 S 17 ( -6.582 eV) 505 505 -- 0.113 au H 1.00 2 S 17 ( 3.073 eV) 506 506 -- 1.599 au H 1.00 3 S 17 ( 43.500 eV) 507 507 -- 0.445 au H 1.00 1 P:x 17 ( 12.103 eV) 508 508 -- 0.445 au H 1.00 1 P:y 17 ( 12.103 eV) 509 509 -- 0.445 au H 1.00 1 P:z 17 ( 12.103 eV) 510 510 -- 2.628 au H 1.00 1 D:z2 17 ( 71.505 eV) 511 511 -- 2.628 au H 1.00 1 D:x2-y2 17 ( 71.505 eV) 512 512 -- 2.628 au H 1.00 1 D:xy 17 ( 71.505 eV) 513 513 -- 2.628 au H 1.00 1 D:xz 17 ( 71.505 eV) 514 514 -- 2.628 au H 1.00 1 D:yz 17 ( 71.505 eV) 515 515 1.000 -0.242 au H 1.00 1 S 18 ( -6.582 eV) 516 516 -- 0.113 au H 1.00 2 S 18 ( 3.073 eV) 517 517 -- 1.599 au H 1.00 3 S 18 ( 43.500 eV) 518 518 -- 0.445 au H 1.00 1 P:x 18 ( 12.103 eV) 519 519 -- 0.445 au H 1.00 1 P:y 18 ( 12.103 eV) 520 520 -- 0.445 au H 1.00 1 P:z 18 ( 12.103 eV) 521 521 -- 2.628 au H 1.00 1 D:z2 18 ( 71.505 eV) 522 522 -- 2.628 au H 1.00 1 D:x2-y2 18 ( 71.505 eV) 523 523 -- 2.628 au H 1.00 1 D:xy 18 ( 71.505 eV) 524 524 -- 2.628 au H 1.00 1 D:xz 18 ( 71.505 eV) 525 525 -- 2.628 au H 1.00 1 D:yz 18 ( 71.505 eV) 526 526 1.000 -0.242 au H 1.00 1 S 19 ( -6.582 eV) 527 527 -- 0.113 au H 1.00 2 S 19 ( 3.073 eV) 528 528 -- 1.599 au H 1.00 3 S 19 ( 43.500 eV) 529 529 -- 0.445 au H 1.00 1 P:x 19 ( 12.103 eV) 530 530 -- 0.445 au H 1.00 1 P:y 19 ( 12.103 eV) 531 531 -- 0.445 au H 1.00 1 P:z 19 ( 12.103 eV) 532 532 -- 2.628 au H 1.00 1 D:z2 19 ( 71.505 eV) 533 533 -- 2.628 au H 1.00 1 D:x2-y2 19 ( 71.505 eV) 534 534 -- 2.628 au H 1.00 1 D:xy 19 ( 71.505 eV) 535 535 -- 2.628 au H 1.00 1 D:xz 19 ( 71.505 eV) 536 536 -- 2.628 au H 1.00 1 D:yz 19 ( 71.505 eV) 537 537 1.000 -0.242 au H 1.00 1 S 20 ( -6.582 eV) 538 538 -- 0.113 au H 1.00 2 S 20 ( 3.073 eV) 539 539 -- 1.599 au H 1.00 3 S 20 ( 43.500 eV) 540 540 -- 0.445 au H 1.00 1 P:x 20 ( 12.103 eV) 541 541 -- 0.445 au H 1.00 1 P:y 20 ( 12.103 eV) 542 542 -- 0.445 au H 1.00 1 P:z 20 ( 12.103 eV) 543 543 -- 2.628 au H 1.00 1 D:z2 20 ( 71.505 eV) 544 544 -- 2.628 au H 1.00 1 D:x2-y2 20 ( 71.505 eV) 545 545 -- 2.628 au H 1.00 1 D:xy 20 ( 71.505 eV) 546 546 -- 2.628 au H 1.00 1 D:xz 20 ( 71.505 eV) 547 547 -- 2.628 au H 1.00 1 D:yz 20 ( 71.505 eV) 548 548 1.000 -0.242 au H 1.00 1 S 21 ( -6.582 eV) 549 549 -- 0.113 au H 1.00 2 S 21 ( 3.073 eV) 550 550 -- 1.599 au H 1.00 3 S 21 ( 43.500 eV) 551 551 -- 0.445 au H 1.00 1 P:x 21 ( 12.103 eV) 552 552 -- 0.445 au H 1.00 1 P:y 21 ( 12.103 eV) 553 553 -- 0.445 au H 1.00 1 P:z 21 ( 12.103 eV) 554 554 -- 2.628 au H 1.00 1 D:z2 21 ( 71.505 eV) 555 555 -- 2.628 au H 1.00 1 D:x2-y2 21 ( 71.505 eV) 556 556 -- 2.628 au H 1.00 1 D:xy 21 ( 71.505 eV) 557 557 -- 2.628 au H 1.00 1 D:xz 21 ( 71.505 eV) 558 558 -- 2.628 au H 1.00 1 D:yz 21 ( 71.505 eV) 559 559 1.000 -0.242 au H 1.00 1 S 22 ( -6.582 eV) 560 560 -- 0.113 au H 1.00 2 S 22 ( 3.073 eV) 561 561 -- 1.599 au H 1.00 3 S 22 ( 43.500 eV) 562 562 -- 0.445 au H 1.00 1 P:x 22 ( 12.103 eV) 563 563 -- 0.445 au H 1.00 1 P:y 22 ( 12.103 eV) 564 564 -- 0.445 au H 1.00 1 P:z 22 ( 12.103 eV) 565 565 -- 2.628 au H 1.00 1 D:z2 22 ( 71.505 eV) 566 566 -- 2.628 au H 1.00 1 D:x2-y2 22 ( 71.505 eV) 567 567 -- 2.628 au H 1.00 1 D:xy 22 ( 71.505 eV) 568 568 -- 2.628 au H 1.00 1 D:xz 22 ( 71.505 eV) 569 569 -- 2.628 au H 1.00 1 D:yz 22 ( 71.505 eV) 570 570 1.000 -0.242 au H 1.00 1 S 23 ( -6.582 eV) 571 571 -- 0.113 au H 1.00 2 S 23 ( 3.073 eV) 572 572 -- 1.599 au H 1.00 3 S 23 ( 43.500 eV) 573 573 -- 0.445 au H 1.00 1 P:x 23 ( 12.103 eV) 574 574 -- 0.445 au H 1.00 1 P:y 23 ( 12.103 eV) 575 575 -- 0.445 au H 1.00 1 P:z 23 ( 12.103 eV) 576 576 -- 2.628 au H 1.00 1 D:z2 23 ( 71.505 eV) 577 577 -- 2.628 au H 1.00 1 D:x2-y2 23 ( 71.505 eV) 578 578 -- 2.628 au H 1.00 1 D:xy 23 ( 71.505 eV) 579 579 -- 2.628 au H 1.00 1 D:xz 23 ( 71.505 eV) 580 580 -- 2.628 au H 1.00 1 D:yz 23 ( 71.505 eV) 581 581 1.000 -0.242 au H 1.00 1 S 24 ( -6.582 eV) 582 582 -- 0.113 au H 1.00 2 S 24 ( 3.073 eV) 583 583 -- 1.599 au H 1.00 3 S 24 ( 43.500 eV) 584 584 -- 0.445 au H 1.00 1 P:x 24 ( 12.103 eV) 585 585 -- 0.445 au H 1.00 1 P:y 24 ( 12.103 eV) 586 586 -- 0.445 au H 1.00 1 P:z 24 ( 12.103 eV) 587 587 -- 2.628 au H 1.00 1 D:z2 24 ( 71.505 eV) 588 588 -- 2.628 au H 1.00 1 D:x2-y2 24 ( 71.505 eV) 589 589 -- 2.628 au H 1.00 1 D:xy 24 ( 71.505 eV) 590 590 -- 2.628 au H 1.00 1 D:xz 24 ( 71.505 eV) 591 591 -- 2.628 au H 1.00 1 D:yz 24 ( 71.505 eV) 592 592 1.000 -0.242 au H 1.00 1 S 25 ( -6.582 eV) 593 593 -- 0.113 au H 1.00 2 S 25 ( 3.073 eV) 594 594 -- 1.599 au H 1.00 3 S 25 ( 43.500 eV) 595 595 -- 0.445 au H 1.00 1 P:x 25 ( 12.103 eV) 596 596 -- 0.445 au H 1.00 1 P:y 25 ( 12.103 eV) 597 597 -- 0.445 au H 1.00 1 P:z 25 ( 12.103 eV) 598 598 -- 2.628 au H 1.00 1 D:z2 25 ( 71.505 eV) 599 599 -- 2.628 au H 1.00 1 D:x2-y2 25 ( 71.505 eV) 600 600 -- 2.628 au H 1.00 1 D:xy 25 ( 71.505 eV) 601 601 -- 2.628 au H 1.00 1 D:xz 25 ( 71.505 eV) 602 602 -- 2.628 au H 1.00 1 D:yz 25 ( 71.505 eV) 603 603 1.000 -0.242 au H 1.00 1 S 26 ( -6.582 eV) 604 604 -- 0.113 au H 1.00 2 S 26 ( 3.073 eV) 605 605 -- 1.599 au H 1.00 3 S 26 ( 43.500 eV) 606 606 -- 0.445 au H 1.00 1 P:x 26 ( 12.103 eV) 607 607 -- 0.445 au H 1.00 1 P:y 26 ( 12.103 eV) 608 608 -- 0.445 au H 1.00 1 P:z 26 ( 12.103 eV) 609 609 -- 2.628 au H 1.00 1 D:z2 26 ( 71.505 eV) 610 610 -- 2.628 au H 1.00 1 D:x2-y2 26 ( 71.505 eV) 611 611 -- 2.628 au H 1.00 1 D:xy 26 ( 71.505 eV) 612 612 -- 2.628 au H 1.00 1 D:xz 26 ( 71.505 eV) 613 613 -- 2.628 au H 1.00 1 D:yz 26 ( 71.505 eV) 614 614 1.000 -0.242 au H 1.00 1 S 27 ( -6.582 eV) 615 615 -- 0.113 au H 1.00 2 S 27 ( 3.073 eV) 616 616 -- 1.599 au H 1.00 3 S 27 ( 43.500 eV) 617 617 -- 0.445 au H 1.00 1 P:x 27 ( 12.103 eV) 618 618 -- 0.445 au H 1.00 1 P:y 27 ( 12.103 eV) 619 619 -- 0.445 au H 1.00 1 P:z 27 ( 12.103 eV) 620 620 -- 2.628 au H 1.00 1 D:z2 27 ( 71.505 eV) 621 621 -- 2.628 au H 1.00 1 D:x2-y2 27 ( 71.505 eV) 622 622 -- 2.628 au H 1.00 1 D:xy 27 ( 71.505 eV) 623 623 -- 2.628 au H 1.00 1 D:xz 27 ( 71.505 eV) 624 624 -- 2.628 au H 1.00 1 D:yz 27 ( 71.505 eV) 625 625 1.000 -0.242 au H 1.00 1 S 28 ( -6.582 eV) 626 626 -- 0.113 au H 1.00 2 S 28 ( 3.073 eV) 627 627 -- 1.599 au H 1.00 3 S 28 ( 43.500 eV) 628 628 -- 0.445 au H 1.00 1 P:x 28 ( 12.103 eV) 629 629 -- 0.445 au H 1.00 1 P:y 28 ( 12.103 eV) 630 630 -- 0.445 au H 1.00 1 P:z 28 ( 12.103 eV) 631 631 -- 2.628 au H 1.00 1 D:z2 28 ( 71.505 eV) 632 632 -- 2.628 au H 1.00 1 D:x2-y2 28 ( 71.505 eV) 633 633 -- 2.628 au H 1.00 1 D:xy 28 ( 71.505 eV) 634 634 -- 2.628 au H 1.00 1 D:xz 28 ( 71.505 eV) 635 635 -- 2.628 au H 1.00 1 D:yz 28 ( 71.505 eV) 636 636 1.000 -0.242 au H 1.00 1 S 29 ( -6.582 eV) 637 637 -- 0.113 au H 1.00 2 S 29 ( 3.073 eV) 638 638 -- 1.599 au H 1.00 3 S 29 ( 43.500 eV) 639 639 -- 0.445 au H 1.00 1 P:x 29 ( 12.103 eV) 640 640 -- 0.445 au H 1.00 1 P:y 29 ( 12.103 eV) 641 641 -- 0.445 au H 1.00 1 P:z 29 ( 12.103 eV) 642 642 -- 2.628 au H 1.00 1 D:z2 29 ( 71.505 eV) 643 643 -- 2.628 au H 1.00 1 D:x2-y2 29 ( 71.505 eV) 644 644 -- 2.628 au H 1.00 1 D:xy 29 ( 71.505 eV) 645 645 -- 2.628 au H 1.00 1 D:xz 29 ( 71.505 eV) 646 646 -- 2.628 au H 1.00 1 D:yz 29 ( 71.505 eV) ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (Ru) ============== Valence Basis Sets: 27 ----------------------- 1 S 288.000000 1 S 71.900000 1 S 43.700000 2 S 51.900000 2 S 18.550000 3 S 9.550000 3 S 6.100000 4 S 5.600000 4 S 3.600000 5 S 2.300000 5 S 1.400000 5 S 0.890000 2 P 27.400000 2 P 17.750000 3 P 10.700000 3 P 7.600000 4 P 5.500000 4 P 3.650000 4 P 2.500000 3 D 16.400000 3 D 9.750000 3 D 6.350000 4 D 4.000000 4 D 2.150000 4 D 1.140000 5 P 1.400000 4 F 2.000000 Charge Fitting Sets (for the computation of the Coulomb Potential): 68 ----------------------------------------------------------------------- 1 S 576.000000 1 S 420.666000 1 S 307.222000 1 S 224.371000 1 S 163.863000 1 S 119.673000 1 S 87.400000 1 S 51.540000 2 S 56.330000 2 S 37.460000 3 S 36.580000 3 S 25.920000 4 S 24.290000 4 S 17.930000 5 S 16.490000 5 S 12.530000 6 S 11.410000 6 S 8.860000 7 S 8.030000 7 S 6.350000 8 S 5.740000 8 S 4.600000 8 S 3.690000 9 S 3.330000 9 S 2.700000 9 S 2.190000 9 S 1.780000 9 S 1.186667 2 P 61.450000 3 P 47.250000 4 P 36.080000 5 P 27.640000 6 P 21.320000 6 P 14.120000 7 P 10.970000 7 P 7.480000 8 P 5.850000 8 P 4.080000 9 P 3.220000 9 P 2.290000 9 P 1.526667 9 P 1.017778 3 D 53.450000 4 D 35.870000 5 D 24.490000 6 D 17.010000 6 D 10.170000 7 D 7.170000 7 D 4.450000 8 D 3.180000 8 D 2.030000 8 D 1.353333 8 D 0.902222 4 F 45.700000 5 F 27.330000 6 F 16.820000 6 F 8.950000 7 F 5.650000 7 F 3.140000 7 F 2.093333 7 F 1.395556 7 F 0.930370 5 G 19.750000 6 G 9.740000 7 G 5.010000 7 G 2.280000 7 G 1.520000 7 G 1.013333 Atom Type 2 (Cl) ============== Valence Basis Sets: 14 ----------------------- 1 S 20.300000 1 S 15.250000 2 S 6.250000 2 S 4.450000 2 P 8.850000 2 P 5.050000 3 S 3.450000 3 S 2.300000 3 S 1.600000 3 P 3.350000 3 P 2.050000 3 P 1.200000 3 D 2.000000 4 F 2.000000 Charge Fitting Sets (for the computation of the Coulomb Potential): 41 ----------------------------------------------------------------------- 1 S 40.600000 1 S 24.830000 2 S 28.080000 2 S 19.200000 3 S 19.250000 3 S 13.970000 3 S 10.130000 4 S 9.710000 4 S 7.320000 4 S 5.510000 5 S 5.170000 5 S 4.000000 5 S 3.100000 5 S 2.400000 5 S 1.600000 2 P 29.150000 3 P 21.740000 4 P 16.160000 4 P 9.600000 5 P 7.180000 5 P 4.480000 5 P 2.800000 5 P 1.866667 5 P 1.244444 3 D 21.950000 4 D 15.750000 4 D 9.040000 5 D 6.550000 5 D 3.960000 5 D 2.400000 5 D 1.600000 5 D 1.066667 4 F 5.000000 4 F 3.000000 4 F 2.000000 4 F 1.333333 4 F 0.888889 5 G 3.500000 5 G 2.333333 5 G 1.555556 5 G 1.037037 Atom Type 3 (S) ============== Valence Basis Sets: 14 ----------------------- 1 S 19.400000 1 S 14.350000 2 S 5.900000 2 S 4.250000 2 P 8.050000 2 P 4.550000 3 S 3.450000 3 S 2.250000 3 S 1.500000 3 P 2.650000 3 P 1.600000 3 P 1.000000 3 D 2.100000 4 F 2.100000 Charge Fitting Sets (for the computation of the Coulomb Potential): 41 ----------------------------------------------------------------------- 1 S 38.800000 1 S 23.350000 2 S 26.020000 2 S 17.570000 3 S 17.420000 3 S 12.500000 3 S 8.980000 4 S 8.520000 4 S 6.360000 4 S 4.750000 5 S 4.420000 5 S 3.390000 5 S 2.600000 5 S 2.000000 5 S 1.333333 2 P 27.450000 3 P 20.250000 4 P 14.920000 4 P 8.780000 5 P 6.520000 5 P 4.040000 5 P 2.500000 5 P 1.666667 5 P 1.111111 3 D 20.900000 4 D 14.560000 4 D 8.130000 5 D 5.740000 5 D 3.390000 5 D 2.000000 5 D 1.333333 5 D 0.888889 4 F 5.000000 4 F 3.000000 4 F 2.000000 4 F 1.333333 4 F 0.888889 5 G 3.620000 5 G 2.413333 5 G 1.608889 5 G 1.072593 Atom Type 4 (O) ============== Valence Basis Sets: 10 ----------------------- 1 S 9.800000 1 S 6.800000 2 S 7.580000 2 S 2.880000 2 S 1.720000 2 P 4.080000 2 P 2.080000 2 P 1.120000 3 D 2.000000 4 F 3.000000 Charge Fitting Sets (for the computation of the Coulomb Potential): 33 ----------------------------------------------------------------------- 1 S 19.600000 2 S 22.600000 2 S 15.680000 2 S 10.890000 2 S 7.560000 3 S 7.690000 3 S 5.650000 3 S 4.150000 3 S 3.050000 3 S 2.240000 3 S 1.493333 2 P 12.860000 2 P 7.680000 3 P 6.780000 3 P 4.390000 3 P 2.840000 3 P 1.893333 3 P 1.262222 3 D 8.800000 3 D 5.580000 3 D 3.530000 3 D 2.240000 3 D 1.493333 3 D 0.995556 4 F 6.200000 4 F 3.700000 4 F 2.466667 4 F 1.644444 4 F 1.096296 5 G 4.500000 5 G 3.000000 5 G 2.000000 5 G 1.333333 Atom Type 5 (N) ============== Valence Basis Sets: 10 ----------------------- 1 S 8.740000 1 S 5.900000 2 S 5.150000 2 S 2.500000 2 S 1.500000 2 P 3.680000 2 P 1.880000 2 P 1.000000 3 D 2.200000 4 F 3.300000 Charge Fitting Sets (for the computation of the Coulomb Potential): 33 ----------------------------------------------------------------------- 1 S 17.480000 2 S 20.150000 2 S 13.990000 2 S 9.710000 2 S 6.740000 3 S 6.860000 3 S 5.040000 3 S 3.700000 3 S 2.720000 3 S 2.000000 3 S 1.333333 2 P 11.320000 2 P 6.730000 3 P 5.920000 3 P 3.820000 3 P 2.460000 3 P 1.640000 3 P 1.093333 3 D 8.100000 3 D 5.080000 3 D 3.190000 3 D 2.000000 3 D 1.333333 3 D 0.888889 4 F 5.800000 4 F 3.600000 4 F 2.400000 4 F 1.600000 4 F 1.066667 5 G 4.500000 5 G 3.000000 5 G 2.000000 5 G 1.333333 Atom Type 6 (C) ============== Valence Basis Sets: 10 ----------------------- 1 S 7.680000 1 S 5.000000 2 S 1.280000 2 S 2.100000 2 S 4.600000 2 P 0.820000 2 P 1.480000 2 P 2.940000 3 D 2.200000 4 F 3.300000 Charge Fitting Sets (for the computation of the Coulomb Potential): 32 ----------------------------------------------------------------------- 1 S 15.360000 2 S 17.530000 2 S 12.070000 2 S 8.310000 2 S 5.730000 3 S 5.780000 3 S 4.220000 3 S 3.080000 3 S 2.250000 3 S 1.640000 3 S 1.093333 2 P 9.880000 2 P 5.800000 3 P 5.050000 3 P 3.230000 3 P 2.060000 3 P 1.373333 3 P 0.915556 3 D 7.200000 3 D 4.400000 3 D 2.690000 3 D 1.640000 3 D 1.093333 4 F 5.400000 4 F 3.550000 4 F 2.366667 4 F 1.577778 4 F 1.051852 5 G 4.500000 5 G 3.000000 5 G 2.000000 5 G 1.333333 Atom Type 7 (H) ============== Valence Basis Sets: 5 ----------------------- 1 S 0.690000 1 S 0.920000 1 S 1.580000 2 P 1.250000 3 D 2.500000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 S 0.920000 2 P 4.000000 2 P 2.650000 2 P 1.750000 2 P 1.166667 2 P 0.777778 3 D 4.000000 3 D 2.500000 3 D 1.666667 3 D 1.111111 4 F 3.000000 4 F 2.000000 4 F 1.333333 4 F 0.888889 5 G 4.000000 5 G 2.666667 5 G 1.777778 5 G 1.185185 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== Ru 1 --------------------------------------------------------------------------- 0 0 0 0 288.000 1 0 0 0 0 71.900 2 0 0 0 0 43.700 3 0 0 0 1 51.900 4 0 0 0 1 18.550 5 0 0 0 2 9.550 6 0 0 0 2 6.100 7 0 0 0 3 5.600 8 0 0 0 3 3.600 9 0 0 0 4 2.300 10 0 0 0 4 1.400 11 0 0 0 4 0.890 12 1 0 0 0 27.400 13 0 1 0 0 27.400 14 0 0 1 0 27.400 15 1 0 0 0 17.750 16 0 1 0 0 17.750 17 0 0 1 0 17.750 18 1 0 0 1 10.700 19 0 1 0 1 10.700 20 0 0 1 1 10.700 21 1 0 0 1 7.600 22 0 1 0 1 7.600 23 0 0 1 1 7.600 24 1 0 0 2 5.500 25 0 1 0 2 5.500 26 0 0 1 2 5.500 27 1 0 0 2 3.650 28 0 1 0 2 3.650 29 0 0 1 2 3.650 30 1 0 0 2 2.500 31 0 1 0 2 2.500 32 0 0 1 2 2.500 33 2 0 0 0 16.400 34 1 1 0 0 16.400 35 1 0 1 0 16.400 36 0 2 0 0 16.400 37 0 1 1 0 16.400 38 0 0 2 0 16.400 39 2 0 0 0 9.750 40 1 1 0 0 9.750 41 1 0 1 0 9.750 42 0 2 0 0 9.750 43 0 1 1 0 9.750 44 0 0 2 0 9.750 45 2 0 0 0 6.350 46 1 1 0 0 6.350 47 1 0 1 0 6.350 48 0 2 0 0 6.350 49 0 1 1 0 6.350 50 0 0 2 0 6.350 51 2 0 0 1 4.000 52 1 1 0 1 4.000 53 1 0 1 1 4.000 54 0 2 0 1 4.000 55 0 1 1 1 4.000 56 0 0 2 1 4.000 57 2 0 0 1 2.150 58 1 1 0 1 2.150 59 1 0 1 1 2.150 60 0 2 0 1 2.150 61 0 1 1 1 2.150 62 0 0 2 1 2.150 63 2 0 0 1 1.140 64 1 1 0 1 1.140 65 1 0 1 1 1.140 66 0 2 0 1 1.140 67 0 1 1 1 1.140 68 0 0 2 1 1.140 69 1 0 0 3 1.400 70 0 1 0 3 1.400 71 0 0 1 3 1.400 72 3 0 0 0 2.000 73 2 1 0 0 2.000 74 2 0 1 0 2.000 75 1 2 0 0 2.000 76 1 1 1 0 2.000 77 1 0 2 0 2.000 78 0 3 0 0 2.000 79 0 2 1 0 2.000 80 0 1 2 0 2.000 81 0 0 3 0 2.000 82 Cl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otal number of charge fitting functions (nprimf) 4920 Total number of Cartesian basis functions (naos) 728 Total number of Cartesian core functions (ncos) 0 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 7 Maximum vector length in NumInt loops: 128 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 1000 Convergence criterion: 0.0000001000 secondary criterion: 0.0000001000 Mix parameter (when DIIS does not apply): 0.2000000000 Mixed ADIIS+SDIIS will be used Max number of expansion vectors: 10 Pure ADIIS when Max([F,P]) is above 0.1000000000 Pure SDIIS when Max([F,P]) is below 0.0010000000 Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 7.0000000000 ------- Initial precision: 7.0000000000 Min. precision (optimization): 4.0000000000 Neglect Functions: Basis functions: 0.1000000000E-08 ------------------ Fit functions: 0.1000000000E-08 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-10 Overlap cut-off criterion AO matrix elements: 0.1000000000E-08 Cut-offs for Coulomb potential and fitted density:0.1000000000E-10 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-10 Progressive Convergence parameter: 0.000000000 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** ============================== Double group spinor symmetries *** (Spin-Orbit) *** ============================== The double group Lowdins are spinors adapted to the irreducible representations of the double group. These double group Lowdins are linear combinations of products of the single group Lowdins and the spinfunctions. The single group Lowdins are orthonormalized symmetrized fragment orbitals (SFOs). The complex coefficients that are used in the linear combinations are also known as Clebsch-Gordan coefficients. The spin functions (alpha,beta) span irrep e1/2 A * e 1/2 : A1/2 A1/2:1 = A.alpha A1/2:1 = A.beta The table summarizes which one-electron orbital irreps (single group) couple with spin to which spinor irreps (double group). The Clebsch-Gordan series for each direct product: orbital irrep times e1/2. A ------- A1/2 X dimension (equal to the max. nr. of electrons per spinor) of the double group irreps ------------------------------------------------------------------------------------ A1/2 1 Number of elements of the density matrix on this node (used, total): 38411 265356 The condition number of overlap matrix of original basis in ChangeDependBas routine = 0.42123E+04 Dependent basis detected in CHGBAS ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) ==================================================== General Accuracy Parameter : 7.00 Symmetry used in the points section: NOSYM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 48802 Points in the Atomic Polyhedra 433396 Points in the Outer Region 61675 ---------------------------------------------------- Total 543873 Sum of Weights 179755.971761 Total nr. of points: 543873 Nr. of blocks: 4250 Block length: 128 Nr. of dummy points: 127 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ======================== Density Fitting (zlmFit) ======================== ZlmFit Fit Quality: NORMAL Max L-expansion: min: 6 max: 8 Nr. of radial interpolation points: min: 39 max: 108 ====================== RI Hartree-Fock Scheme ====================== Fit Set Quality : NORMAL Threshold Quality : NORMAL Integration Quality : NORMAL Response Quality : DEFAULT Is Range Separated : F RIHartreeFock Dependency: number of modified vectors: 28 ===== S C F *** ScaSCF *** ===== Initial density matrix is calculated as sum of fragments CYCLE 1 Number of Lowdins (total, virtual, removed) 646 514 7 SCF Error: norm([F,P])= 26.986564548646, max([F,P])= 5.288717419843 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.3138) ( 1.00 -0.3078) ( 1.00 -0.3009) ( 1.00 -0.3000) ( 1.00 -0.2954) ( 1.00 -0.2801) ( 1.00 -0.2757) ( 1.00 -0.2705) ( 1.00 -0.2696) ( 1.00 -0.2510) ( 0.00 -0.2335) ( 0.00 -0.2273) ( 0.00 -0.1704) ( 0.00 -0.1646) ( 0.00 -0.1640) ( 0.00 -0.1574) ( 0.00 -0.1566) ( 0.00 -0.1559) ( 0.00 -0.1491) ( 0.00 -0.1422) CYCLE 2 MIX coefficients: 0.8000 0.2000 SCF Error: norm([F,P])= 1.846991040152, max([F,P])= 0.197389377652 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.2917) ( 1.00 -0.2817) ( 1.00 -0.2782) ( 1.00 -0.2730) ( 1.00 -0.2717) ( 1.00 -0.2703) ( 1.00 -0.2681) ( 1.00 -0.2485) ( 1.00 -0.2380) ( 1.00 -0.2283) ( 0.00 -0.2265) ( 0.00 -0.2189) ( 0.00 -0.2119) ( 0.00 -0.1940) ( 0.00 -0.1663) ( 0.00 -0.1506) ( 0.00 -0.1424) ( 0.00 -0.1177) ( 0.00 -0.1064) ( 0.00 -0.1036) CYCLE 3 SDIIS (wt 0.000): 0.4409 0.5591 A-DIIS (wt 1.000): 0.4369 0.5631 DIIS coefficients: 0.4369 0.5631 SCF Error: norm([F,P])= 1.550310153803, max([F,P])= 0.105688206726 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.0617) ( 1.00 -0.0589) ( 1.00 -0.0570) ( 1.00 -0.0490) ( 1.00 -0.0416) ( 1.00 -0.0375) ( 1.00 -0.0346) ( 1.00 -0.0325) ( 1.00 0.0408) ( 1.00 0.0641) ( 0.00 0.0868) ( 0.00 0.0958) ( 0.00 0.0963) ( 0.00 0.0986) ( 0.00 0.1007) ( 0.00 0.1112) ( 0.00 0.1197) ( 0.00 0.1261) ( 0.00 0.1281) ( 0.00 0.1325) CYCLE 4 SDIIS (wt 0.062): 0.2201 0.3312 0.4487 A-DIIS (wt 0.938): 0.1251 0.2366 0.6383 DIIS coefficients: 0.1310 0.2425 0.6265 SCF Error: norm([F,P])= 1.040088640567, max([F,P])= 0.093844602329 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1618) ( 1.00 -0.1574) ( 1.00 -0.1559) ( 1.00 -0.1553) ( 1.00 -0.1501) ( 1.00 -0.1455) ( 1.00 -0.1432) ( 1.00 -0.1342) ( 1.00 -0.1211) ( 1.00 -0.1091) ( 0.00 -0.0359) ( 0.00 -0.0255) ( 0.00 -0.0007) ( 0.00 0.0045) ( 0.00 0.0089) ( 0.00 0.0123) ( 0.00 0.0382) ( 0.00 0.0446) ( 0.00 0.0525) ( 0.00 0.0801) CYCLE 5 SDIIS (wt 0.084): 0.0995 0.1040 0.4183 0.3783 A-DIIS (wt 0.916): 0.0000 0.0000 0.4144 0.5856 DIIS coefficients: 0.0083 0.0087 0.4148 0.5682 SCF Error: norm([F,P])= 0.885722097459, max([F,P])= 0.091717180361 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1610) ( 1.00 -0.1596) ( 1.00 -0.1589) ( 1.00 -0.1462) ( 1.00 -0.1372) ( 1.00 -0.1090) ( 1.00 -0.1030) ( 1.00 -0.1002) ( 1.00 -0.0840) ( 1.00 -0.0799) ( 0.00 0.0352) ( 0.00 0.0539) ( 0.00 0.0545) ( 0.00 0.0753) ( 0.00 0.0802) ( 0.00 0.0809) ( 0.00 0.0863) ( 0.00 0.0863) ( 0.00 0.0966) ( 0.00 0.0969) CYCLE 6 SDIIS (wt 0.593): -0.0039 0.0311 0.2276 0.3650 0.3802 A-DIIS (wt 0.407): 0.0000 0.0000 0.0000 0.2638 0.7362 DIIS coefficients: -0.0023 0.0185 0.1351 0.3238 0.5249 SCF Error: norm([F,P])= 0.470711866308, max([F,P])= 0.041244867313 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1473) ( 1.00 -0.1430) ( 1.00 -0.1423) ( 1.00 -0.1337) ( 1.00 -0.1310) ( 1.00 -0.1251) ( 1.00 -0.1224) ( 1.00 -0.1193) ( 1.00 -0.1103) ( 1.00 -0.1076) ( 0.00 -0.0004) ( 0.00 0.0466) ( 0.00 0.0467) ( 0.00 0.0548) ( 0.00 0.0676) ( 0.00 0.0683) ( 0.00 0.0710) ( 0.00 0.0714) ( 0.00 0.0869) ( 0.00 0.0898) CYCLE 7 SDIIS (wt 0.757): 0.0060 -0.0040 0.0749 0.1711 0.3359 0.4161 A-DIIS (wt 0.243): 0.0000 0.0000 0.0000 0.0000 0.2477 0.7523 DIIS coefficients: 0.0045 -0.0030 0.0567 0.1295 0.3144 0.4979 SCF Error: norm([F,P])= 0.244271450301, max([F,P])= 0.025089765077 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1524) ( 1.00 -0.1473) ( 1.00 -0.1467) ( 1.00 -0.1331) ( 1.00 -0.1252) ( 1.00 -0.1181) ( 1.00 -0.1096) ( 1.00 -0.1073) ( 1.00 -0.0959) ( 1.00 -0.0949) ( 0.00 0.0223) ( 0.00 0.0532) ( 0.00 0.0533) ( 0.00 0.0740) ( 0.00 0.0779) ( 0.00 0.0784) ( 0.00 0.0860) ( 0.00 0.0879) ( 0.00 0.0897) ( 0.00 0.0929) CYCLE 8 SDIIS (wt 0.899): 0.0040 -0.0022 -0.0163 -0.0141 0.1126 0.3758 0.5402 A-DIIS (wt 0.101): 0.0000 0.0000 0.0000 0.0000 0.0000 0.1506 0.8494 DIIS coefficients: 0.0036 -0.0020 -0.0147 -0.0127 0.1013 0.3531 0.5713 SCF Error: norm([F,P])= 0.091085411515, max([F,P])= 0.010972537409 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1508) ( 1.00 -0.1475) ( 1.00 -0.1467) ( 1.00 -0.1320) ( 1.00 -0.1241) ( 1.00 -0.1222) ( 1.00 -0.1138) ( 1.00 -0.1106) ( 1.00 -0.1023) ( 1.00 -0.1005) ( 0.00 0.0163) ( 0.00 0.0493) ( 0.00 0.0494) ( 0.00 0.0696) ( 0.00 0.0734) ( 0.00 0.0737) ( 0.00 0.0804) ( 0.00 0.0848) ( 0.00 0.0881) ( 0.00 0.0904) CYCLE 9 SDIIS (wt 0.978): 0.0039 -0.0010 -0.0094 -0.0175 0.0190 0.1257 0.3302 0.5491 A-DIIS (wt 0.022): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1101 0.8899 DIIS coefficients: 0.0038 -0.0010 -0.0092 -0.0171 0.0186 0.1230 0.3254 0.5565 SCF Error: norm([F,P])= 0.028086657667, max([F,P])= 0.003146879215 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1482) ( 1.00 -0.1475) ( 1.00 -0.1331) ( 1.00 -0.1255) ( 1.00 -0.1221) ( 1.00 -0.1134) ( 1.00 -0.1106) ( 1.00 -0.1020) ( 1.00 -0.1005) ( 0.00 0.0175) ( 0.00 0.0499) ( 0.00 0.0501) ( 0.00 0.0702) ( 0.00 0.0732) ( 0.00 0.0739) ( 0.00 0.0807) ( 0.00 0.0857) ( 0.00 0.0884) ( 0.00 0.0909) CYCLE 10 SDIIS (wt 1.000): 0.0018 -0.0000 -0.0007 -0.0054 -0.0075 -0.0063 0.0746 0.2459 0.6977 DIIS coefficients: 0.0018 -0.0000 -0.0007 -0.0054 -0.0075 -0.0063 0.0746 0.2459 0.6977 SCF Error: norm([F,P])= 0.006671288001, max([F,P])= 0.000591695412 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1515) ( 1.00 -0.1479) ( 1.00 -0.1472) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1216) ( 1.00 -0.1128) ( 1.00 -0.1100) ( 1.00 -0.1019) ( 1.00 -0.1003) ( 0.00 0.0181) ( 0.00 0.0494) ( 0.00 0.0495) ( 0.00 0.0706) ( 0.00 0.0729) ( 0.00 0.0740) ( 0.00 0.0810) ( 0.00 0.0858) ( 0.00 0.0880) ( 0.00 0.0909) CYCLE 11 SDIIS (wt 1.000): 0.0005 0.0001 0.0014 0.0001 -0.0079 -0.0273 -0.0207 0.0311 0.3583 0.6643 DIIS coefficients: 0.0005 0.0001 0.0014 0.0001 -0.0079 -0.0273 -0.0207 0.0311 0.3583 0.6643 SCF Error: norm([F,P])= 0.002623375233, max([F,P])= 0.000285029605 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1127) ( 1.00 -0.1099) ( 1.00 -0.1021) ( 1.00 -0.1005) ( 0.00 0.0182) ( 0.00 0.0495) ( 0.00 0.0496) ( 0.00 0.0707) ( 0.00 0.0728) ( 0.00 0.0741) ( 0.00 0.0810) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 12 SDIIS (wt 1.000): 0.0001 0.0007 0.0005 -0.0024 -0.0105 -0.0216 -0.0294 0.0264 0.3137 0.7225 DIIS coefficients: 0.0001 0.0007 0.0005 -0.0024 -0.0105 -0.0216 -0.0294 0.0264 0.3137 0.7225 SCF Error: norm([F,P])= 0.001204081871, max([F,P])= 0.000227121121 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1127) ( 1.00 -0.1098) ( 1.00 -0.1022) ( 1.00 -0.1006) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0708) ( 0.00 0.0727) ( 0.00 0.0742) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 13 SDIIS (wt 1.000): 0.0000 0.0001 0.0004 0.0016 -0.0052 -0.0180 -0.0663 -0.0148 0.3623 0.7398 DIIS coefficients: 0.0000 0.0001 0.0004 0.0016 -0.0052 -0.0180 -0.0663 -0.0148 0.3623 0.7398 SCF Error: norm([F,P])= 0.000758652578, max([F,P])= 0.000179254231 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1479) ( 1.00 -0.1472) ( 1.00 -0.1325) ( 1.00 -0.1251) ( 1.00 -0.1215) ( 1.00 -0.1127) ( 1.00 -0.1098) ( 1.00 -0.1023) ( 1.00 -0.1006) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0708) ( 0.00 0.0728) ( 0.00 0.0742) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0881) ( 0.00 0.0910) CYCLE 14 SDIIS (wt 1.000): 0.0002 0.0011 0.0038 0.0014 -0.0083 -0.0622 -0.1499 -0.1274 0.3976 0.9436 DIIS coefficients: 0.0002 0.0011 0.0038 0.0014 -0.0083 -0.0622 -0.1499 -0.1274 0.3976 0.9436 SCF Error: norm([F,P])= 0.000508668900, max([F,P])= 0.000138064851 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1126) ( 1.00 -0.1098) ( 1.00 -0.1023) ( 1.00 -0.1006) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0881) ( 0.00 0.0911) CYCLE 15 SDIIS (wt 1.000): 0.0000 0.0001 0.0029 0.0075 0.0191 -0.0040 -0.1779 -0.2422 0.0804 1.3141 DIIS coefficients: 0.0000 0.0001 0.0029 0.0075 0.0191 -0.0040 -0.1779 -0.2422 0.0804 1.3141 SCF Error: norm([F,P])= 0.000256206436, max([F,P])= 0.000084775508 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1214) ( 1.00 -0.1126) ( 1.00 -0.1097) ( 1.00 -0.1023) ( 1.00 -0.1006) ( 0.00 0.0182) ( 0.00 0.0495) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 16 SDIIS (wt 1.000): -0.0004 0.0016 0.0060 0.0239 0.0287 -0.0521 -0.2099 -0.1941 0.5855 0.8108 DIIS coefficients: -0.0004 0.0016 0.0060 0.0239 0.0287 -0.0521 -0.2099 -0.1941 0.5855 0.8108 SCF Error: norm([F,P])= 0.000161832963, max([F,P])= 0.000039047332 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1214) ( 1.00 -0.1126) ( 1.00 -0.1097) ( 1.00 -0.1023) ( 1.00 -0.1006) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 17 SDIIS (wt 1.000): 0.0004 0.0012 0.0038 0.0085 0.0256 -0.0329 -0.1144 -0.1159 0.4155 0.8080 DIIS coefficients: 0.0004 0.0012 0.0038 0.0085 0.0256 -0.0329 -0.1144 -0.1159 0.4155 0.8080 SCF Error: norm([F,P])= 0.000104753109, max([F,P])= 0.000020019588 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1214) ( 1.00 -0.1126) ( 1.00 -0.1097) ( 1.00 -0.1023) ( 1.00 -0.1006) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 18 SDIIS (wt 1.000): 0.0001 0.0005 0.0038 0.0243 0.0181 -0.0434 -0.1894 0.0625 0.4461 0.6775 DIIS coefficients: 0.0001 0.0005 0.0038 0.0243 0.0181 -0.0434 -0.1894 0.0625 0.4461 0.6775 SCF Error: norm([F,P])= 0.000064455671, max([F,P])= 0.000010785727 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1214) ( 1.00 -0.1126) ( 1.00 -0.1097) ( 1.00 -0.1023) ( 1.00 -0.1006) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 19 SDIIS (wt 1.000): -0.0015 -0.0042 -0.0012 0.0244 0.0243 -0.0546 -0.0941 -0.0396 0.2754 0.8712 DIIS coefficients: -0.0015 -0.0042 -0.0012 0.0244 0.0243 -0.0546 -0.0941 -0.0396 0.2754 0.8712 SCF Error: norm([F,P])= 0.000037488988, max([F,P])= 0.000009396966 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1214) ( 1.00 -0.1126) ( 1.00 -0.1097) ( 1.00 -0.1023) ( 1.00 -0.1006) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 20 SDIIS (wt 1.000): -0.0014 -0.0080 0.0041 0.0218 0.0500 -0.0870 -0.2133 -0.1061 0.5338 0.8061 DIIS coefficients: -0.0014 -0.0080 0.0041 0.0218 0.0500 -0.0870 -0.2133 -0.1061 0.5338 0.8061 SCF Error: norm([F,P])= 0.000030226046, max([F,P])= 0.000007681283 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1214) ( 1.00 -0.1126) ( 1.00 -0.1097) ( 1.00 -0.1023) ( 1.00 -0.1006) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 21 SDIIS (wt 1.000): -0.0066 -0.0074 0.0130 0.0616 -0.0282 -0.1560 -0.1913 0.0810 0.4742 0.7597 DIIS coefficients: -0.0066 -0.0074 0.0130 0.0616 -0.0282 -0.1560 -0.1913 0.0810 0.4742 0.7597 SCF Error: norm([F,P])= 0.000020291939, max([F,P])= 0.000005754330 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1214) ( 1.00 -0.1126) ( 1.00 -0.1097) ( 1.00 -0.1023) ( 1.00 -0.1006) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 22 SDIIS (wt 1.000): -0.0094 -0.0063 0.0179 0.0443 0.0255 -0.1143 -0.3574 0.0060 0.6856 0.7081 DIIS coefficients: -0.0094 -0.0063 0.0179 0.0443 0.0255 -0.1143 -0.3574 0.0060 0.6856 0.7081 SCF Error: norm([F,P])= 0.000019550610, max([F,P])= 0.000004132632 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1214) ( 1.00 -0.1126) ( 1.00 -0.1097) ( 1.00 -0.1023) ( 1.00 -0.1006) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 23 SDIIS (wt 1.000): -0.0013 -0.0095 0.0225 0.0477 -0.0017 -0.2283 -0.2311 0.1268 0.4808 0.7941 DIIS coefficients: -0.0013 -0.0095 0.0225 0.0477 -0.0017 -0.2283 -0.2311 0.1268 0.4808 0.7941 SCF Error: norm([F,P])= 0.000011753838, max([F,P])= 0.000002757519 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1214) ( 1.00 -0.1126) ( 1.00 -0.1097) ( 1.00 -0.1023) ( 1.00 -0.1006) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 24 SDIIS (wt 1.000): -0.0090 0.0076 0.0345 0.0282 -0.0562 -0.1500 -0.1140 0.0547 0.4216 0.7824 DIIS coefficients: -0.0090 0.0076 0.0345 0.0282 -0.0562 -0.1500 -0.1140 0.0547 0.4216 0.7824 SCF Error: norm([F,P])= 0.000006306997, max([F,P])= 0.000001401779 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1214) ( 1.00 -0.1126) ( 1.00 -0.1097) ( 1.00 -0.1023) ( 1.00 -0.1006) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 25 SDIIS (wt 1.000): -0.0052 -0.0016 0.0197 0.0625 -0.0208 -0.1454 -0.1148 0.0290 0.4814 0.6953 DIIS coefficients: -0.0052 -0.0016 0.0197 0.0625 -0.0208 -0.1454 -0.1148 0.0290 0.4814 0.6953 SCF Error: norm([F,P])= 0.000004241777, max([F,P])= 0.000000805832 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1214) ( 1.00 -0.1126) ( 1.00 -0.1097) ( 1.00 -0.1023) ( 1.00 -0.1006) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 26 SDIIS (wt 1.000): -0.0017 0.0020 0.0182 0.0097 -0.0240 -0.0470 -0.0705 0.0498 0.3073 0.7563 DIIS coefficients: -0.0017 0.0020 0.0182 0.0097 -0.0240 -0.0470 -0.0705 0.0498 0.3073 0.7563 SCF Error: norm([F,P])= 0.000002352291, max([F,P])= 0.000000557899 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1214) ( 1.00 -0.1126) ( 1.00 -0.1097) ( 1.00 -0.1023) ( 1.00 -0.1006) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 27 SDIIS (wt 1.000): -0.0043 -0.0056 0.0188 0.0344 0.0076 -0.0764 -0.1570 -0.0546 0.3753 0.8617 DIIS coefficients: -0.0043 -0.0056 0.0188 0.0344 0.0076 -0.0764 -0.1570 -0.0546 0.3753 0.8617 SCF Error: norm([F,P])= 0.000001742698, max([F,P])= 0.000000410226 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1214) ( 1.00 -0.1126) ( 1.00 -0.1097) ( 1.00 -0.1023) ( 1.00 -0.1006) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 28 SDIIS (wt 1.000): -0.0099 0.0059 0.0314 0.0145 -0.0045 -0.1256 -0.1870 -0.1212 0.5615 0.8349 DIIS coefficients: -0.0099 0.0059 0.0314 0.0145 -0.0045 -0.1256 -0.1870 -0.1212 0.5615 0.8349 SCF Error: norm([F,P])= 0.000001429075, max([F,P])= 0.000000307538 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1214) ( 1.00 -0.1126) ( 1.00 -0.1097) ( 1.00 -0.1023) ( 1.00 -0.1006) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 29 SDIIS (wt 1.000): -0.0030 0.0029 0.0063 0.0268 -0.0047 -0.1183 -0.3029 -0.0005 0.5948 0.7987 DIIS coefficients: -0.0030 0.0029 0.0063 0.0268 -0.0047 -0.1183 -0.3029 -0.0005 0.5948 0.7987 SCF Error: norm([F,P])= 0.000001074477, max([F,P])= 0.000000222694 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1214) ( 1.00 -0.1126) ( 1.00 -0.1097) ( 1.00 -0.1023) ( 1.00 -0.1006) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 30 SDIIS (wt 1.000): -0.0038 0.0087 0.0079 0.0207 -0.0371 -0.1889 -0.2080 0.1623 0.5671 0.6710 DIIS coefficients: -0.0038 0.0087 0.0079 0.0207 -0.0371 -0.1889 -0.2080 0.1623 0.5671 0.6710 SCF Error: norm([F,P])= 0.000000825351, max([F,P])= 0.000000151629 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1214) ( 1.00 -0.1126) ( 1.00 -0.1097) ( 1.00 -0.1023) ( 1.00 -0.1006) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 31 SDIIS (wt 1.000): 0.0005 0.0001 0.0201 0.0061 -0.0490 -0.1511 -0.0748 0.1563 0.4333 0.6583 DIIS coefficients: 0.0005 0.0001 0.0201 0.0061 -0.0490 -0.1511 -0.0748 0.1563 0.4333 0.6583 SCF Error: norm([F,P])= 0.000000542737, max([F,P])= 0.000000095703 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1516) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1214) ( 1.00 -0.1126) ( 1.00 -0.1097) ( 1.00 -0.1023) ( 1.00 -0.1006) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) SCF CONVERGED CYCLE 32 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* Hartree-Fock exchange energy: -329.236459376210 *** Using FIT density in Focky lspinvec T F F lbvec F F F F SDIIS (wt 1.000): -0.0044 0.0060 0.0261 0.0294 -0.0518 -0.1508 -0.0679 0.1478 0.4256 0.6400 DIIS coefficients: -0.0044 0.0060 0.0261 0.0294 -0.0518 -0.1508 -0.0679 0.1478 0.4256 0.6400 SCF Error: norm([F,P])= 0.000000381758, max([F,P])= 0.000000064207 Scaled ZORA Orbital Energies, per Irrep and Spin: ================================================= Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A1/2 196 1.000 -0.15157562758100E+00 -4.125 -2.86E-07 197 1.000 -0.14782419018155E+00 -4.023 8.47E-08 198 1.000 -0.14714010493703E+00 -4.004 2.50E-08 199 1.000 -0.13248891071518E+00 -3.605 3.30E-07 200 1.000 -0.12502628230185E+00 -3.402 4.18E-08 201 1.000 -0.12144261109023E+00 -3.305 3.74E-07 202 1.000 -0.11264121055898E+00 -3.065 3.41E-07 203 1.000 -0.10973249173249E+00 -2.986 2.74E-07 204 1.000 -0.10231409629942E+00 -2.784 1.17E-07 205 1.000 -0.10061866393440E+00 -2.738 1.91E-07 206 0.000 0.18196588219441E-01 0.495 207 0.000 0.49559146328314E-01 1.349 208 0.000 0.49643688458598E-01 1.351 209 0.000 0.70856526765506E-01 1.928 210 0.000 0.72698963683626E-01 1.978 211 0.000 0.74253354608849E-01 2.021 212 0.000 0.80870497903977E-01 2.201 213 0.000 0.85919892653771E-01 2.338 214 0.000 0.88041847230631E-01 2.396 215 0.000 0.91047558156564E-01 2.478 HOMO : 205 A1/2 -0.10061866393440E+00 LUMO : 206 A1/2 0.18196588219441E-01 All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000005033418 Orthogonalized Fragments: 0.00069697745842 SCF: 0.00095093705136 ========================== Electron Density at Nuclei ========================== The electron density is calculated at points on a small sphere around the center of a nucleus. The printed electron density is the average electron density on these points. The radius of the sphere is the printed approximate finite nuclear radius. Note: ZORA-4 density is used, which includes small component density Atom Nuclear Radius (Angstrom) Electron Density (a.u.) ---- ------------------------- ----------------------- 1) Ru 0.0000577858 89188.62334 2) Cl 0.0000426624 3311.12104 3) Cl 0.0000426624 3311.07782 4) Cl 0.0000426624 3311.06371 5) Cl 0.0000426624 3311.07963 6) S 0.0000416234 2737.65651 7) O 0.0000345546 313.08975 8) N 0.0000333706 205.45355 9) C 0.0000320678 126.61361 10) C 0.0000320678 126.54466 11) C 0.0000320678 126.56149 12) C 0.0000320678 126.54964 13) C 0.0000320678 126.61223 14) C 0.0000320678 126.49429 15) C 0.0000320678 126.49332 16) H 0.0000181514 0.49475 17) H 0.0000181514 0.49716 18) C 0.0000320678 126.41556 19) H 0.0000181514 0.49702 20) H 0.0000181514 0.49529 21) H 0.0000181514 0.48158 22) H 0.0000181514 0.48763 23) H 0.0000181514 0.48200 24) H 0.0000181514 0.48178 25) H 0.0000181514 0.48768 26) H 0.0000181514 0.48210 27) H 0.0000181514 0.49298 28) H 0.0000181514 0.49051 29) H 0.0000181514 0.49056 ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 Ru 0.4355 8.2835 18.5267 16.6349 0.1195 2 Cl -0.4125 5.9614 11.4140 0.0297 0.0074 3 Cl -0.4495 5.9639 11.4482 0.0300 0.0073 4 Cl -0.4655 5.9661 11.4619 0.0302 0.0072 5 Cl -0.4484 5.9638 11.4473 0.0300 0.0073 6 S 0.7970 5.5607 9.0223 0.5358 0.0842 7 O -0.6223 3.8534 4.7140 0.0497 0.0053 8 N -0.2791 3.5288 3.6624 0.0818 0.0061 9 C 0.2422 3.0366 2.6288 0.0859 0.0066 10 C 0.0563 3.0642 2.8139 0.0605 0.0049 11 C -0.0055 3.1521 2.7607 0.0868 0.0060 12 C 0.0521 3.0638 2.8183 0.0608 0.0049 13 C 0.2472 3.0344 2.6259 0.0860 0.0066 14 C 0.4370 2.9550 2.5683 0.0379 0.0018 15 C 0.4373 2.9563 2.5666 0.0379 0.0018 16 H -0.0215 0.9344 0.0819 0.0052 0.0000 17 H -0.0936 1.0145 0.0741 0.0050 0.0000 18 C 0.5329 2.8664 2.5544 0.0440 0.0022 19 H -0.0935 1.0140 0.0745 0.0050 0.0000 20 H -0.0250 0.9382 0.0816 0.0052 0.0000 21 H -0.1245 1.0350 0.0839 0.0056 0.0000 22 H -0.1775 1.0961 0.0759 0.0055 0.0000 23 H -0.1134 1.0274 0.0805 0.0055 0.0000 24 H -0.1260 1.0371 0.0834 0.0056 0.0000 25 H -0.1777 1.0961 0.0761 0.0055 0.0000 26 H -0.1144 1.0289 0.0800 0.0055 0.0000 27 H -0.1996 1.1177 0.0765 0.0054 0.0000 28 H -0.1435 1.0607 0.0774 0.0054 0.0000 29 H -0.1443 1.0615 0.0774 0.0054 0.0000 Populations of individual BAS functions ---------------------------------------- 1 Ru 0.0060 0.2131 1.9697 -0.2586 2.0683 1.8667 -0.0316 1.4655 0.6918 0.2842 -0.0096 0.0180 0.5395 0.5395 0.5395 1.4355 1.4355 1.4354 1.1399 1.1399 1.1404 0.8715 0.8715 0.8715 0.8189 0.8187 0.8204 1.0671 1.0670 1.0585 0.1970 0.1969 0.1990 0.1681 0.2563 0.2616 0.1681 0.2616 0.1677 0.7858 1.1876 1.1998 0.7858 1.1999 0.7853 0.3898 0.5816 0.5796 0.3899 0.5797 0.3902 0.2095 0.5464 0.8710 0.2089 0.8710 0.1765 0.3111 0.5272 0.8303 0.3076 0.8334 0.2848 0.0285 0.1330 0.1603 0.0301 0.1602 0.0068 0.1610 0.1597 0.0031 0.0315 0.0060 0.0088 0.0058 0.0010 -0.0015 0.0313 0.0085 -0.0011 0.0291 2 Cl 0.5859 1.3697 1.7530 0.2260 0.7287 0.7336 0.7343 1.2744 1.2679 1.2671 0.5639 1.0647 0.3982 0.2112 0.2679 0.2763 1.0052 1.1302 1.1533 0.3507 0.4923 0.5208 0.0226 0.0073 0.0104 -0.0056 0.0008 -0.0059 0.0184 0.0135 0.0134 -0.0080 0.0003 -0.0081 -0.0091 -0.0024 -0.0024 -0.0083 3 Cl 0.5859 1.3697 1.7521 0.2271 0.7336 0.7291 0.7339 1.2678 1.2740 1.2676 0.5659 1.0526 0.4106 0.2699 0.2156 0.2733 1.1316 1.0152 1.1389 0.5040 0.3639 0.5299 -0.0070 0.0074 0.0009 0.0211 0.0110 -0.0034 -0.0104 -0.0083 -0.0044 0.0127 0.0004 -0.0003 0.0170 0.0114 -0.0064 -0.0042 4 Cl 0.5859 1.3697 1.7522 0.2267 0.7293 0.7336 0.7337 1.2737 1.2680 1.2678 0.5680 1.0460 0.4175 0.2185 0.2688 0.2726 1.0211 1.1329 1.1299 0.3709 0.5042 0.5369 0.0202 0.0073 0.0114 -0.0068 0.0012 -0.0030 0.0162 0.0120 0.0105 -0.0082 0.0003 -0.0060 -0.0102 -0.0044 0.0003 -0.0034 5 Cl 0.5859 1.3697 1.7521 0.2271 0.7336 0.7290 0.7340 1.2678 1.2740 1.2676 0.5661 1.0521 0.4108 0.2701 0.2155 0.2726 1.1319 1.0142 1.1412 0.5050 0.3637 0.5269 -0.0070 0.0073 0.0009 0.0212 0.0110 -0.0034 -0.0104 -0.0084 -0.0045 0.0128 0.0004 -0.0004 0.0171 0.0116 -0.0065 -0.0044 6 S 0.5343 1.4262 1.5659 0.4651 0.7921 0.7924 0.7976 1.2095 1.2092 1.2036 0.1843 1.1682 0.2168 0.3419 0.3474 0.4287 0.6182 0.8185 0.8612 -0.1075 -0.2715 -0.0189 0.0708 0.1713 0.1108 0.0409 0.0646 0.0775 0.0089 0.0181 0.0157 0.0024 0.0160 0.0172 0.0033 0.0036 0.0044 -0.0053 7 O 0.6332 1.3470 -0.0094 1.0231 0.8595 0.2417 0.2846 0.2761 0.8107 0.9049 0.8753 0.3299 0.5316 0.4590 0.0221 0.0120 0.0147 -0.0055 0.0039 0.0027 0.0126 0.0094 0.0078 -0.0073 0.0009 -0.0032 -0.0093 -0.0041 0.0008 -0.0024 8 N 0.5279 1.4681 -0.0487 0.9589 0.6225 0.1584 0.1567 0.1928 0.8036 0.7841 0.8858 0.1558 0.2185 0.3066 0.0132 0.0120 0.0227 0.0057 0.0203 0.0080 0.0004 0.0013 0.0012 -0.0007 0.0009 0.0025 -0.0023 -0.0007 0.0027 0.0008 9 C 0.4808 1.5288 0.2049 0.8875 -0.0654 -0.0059 0.0083 -0.0619 0.7050 0.6945 0.7726 0.1630 0.1516 0.2016 0.0049 0.0110 0.0229 -0.0016 0.0205 0.0282 -0.0022 0.0015 -0.0013 0.0001 0.0009 0.0042 -0.0038 -0.0025 0.0044 0.0052 10 C 0.4803 1.5287 0.2596 0.8574 -0.0617 0.0310 0.0659 -0.0932 0.7487 0.7371 0.8011 0.1684 0.1596 0.1955 0.0019 0.0076 0.0161 -0.0042 0.0142 0.0248 -0.0022 0.0009 -0.0018 -0.0004 0.0006 0.0042 -0.0038 -0.0028 0.0045 0.0057 11 C 0.4801 1.5293 0.3538 0.8491 -0.0602 0.0012 0.0502 -0.0249 0.7474 0.7194 0.7630 0.1660 0.1548 0.1836 0.0085 0.0106 0.0207 0.0009 0.0189 0.0272 -0.0007 0.0011 -0.0012 -0.0004 0.0007 0.0032 -0.0026 -0.0025 0.0033 0.0051 12 C 0.4803 1.5288 0.2571 0.8596 -0.0620 0.0329 0.0690 -0.0915 0.7483 0.7365 0.7998 0.1682 0.1595 0.1956 0.0021 0.0077 0.0160 -0.0040 0.0142 0.0248 -0.0022 0.0009 -0.0018 -0.0004 0.0006 0.0042 -0.0038 -0.0028 0.0045 0.0056 13 C 0.4809 1.5287 0.2029 0.8873 -0.0654 -0.0052 0.0068 -0.0659 0.7054 0.6942 0.7741 0.1634 0.1519 0.2012 0.0051 0.0110 0.0228 -0.0014 0.0205 0.0282 -0.0021 0.0015 -0.0014 0.0001 0.0009 0.0042 -0.0037 -0.0025 0.0043 0.0052 14 C 0.4809 1.5292 0.1237 0.8880 -0.0667 -0.1097 -0.0905 -0.1763 0.8162 0.7753 0.8281 0.1805 0.1669 0.1778 0.0044 0.0095 0.0058 0.0062 0.0053 0.0068 -0.0005 -0.0002 0.0002 0.0017 0.0002 -0.0006 0.0018 0.0005 -0.0011 -0.0001 15 C 0.4808 1.5292 0.1256 0.8872 -0.0666 -0.1059 -0.0975 -0.1764 0.8062 0.7879 0.8272 0.1771 0.1704 0.1775 0.0045 0.0095 0.0063 0.0059 0.0051 0.0066 -0.0002 0.0001 0.0004 0.0013 0.0002 -0.0006 0.0014 0.0002 -0.0010 -0.0001 18 C 0.4812 1.5305 0.0082 0.9199 -0.0733 -0.1464 -0.1452 -0.1288 0.8239 0.8232 0.7914 0.1826 0.1823 0.1714 0.0035 0.0059 0.0093 0.0035 0.0093 0.0125 -0.0006 -0.0001 -0.0017 -0.0002 0.0002 0.0014 -0.0006 -0.0017 0.0014 0.0042 16 H -0.1250 0.7415 0.3179 0.0266 0.0253 0.0301 0.0020 0.0010 0.0012 -0.0002 0.0011 0.0002 17 H -0.0587 0.7680 0.3051 0.0271 0.0257 0.0213 0.0027 0.0009 0.0010 0.0005 0.0009 -0.0010 19 H -0.0746 0.7871 0.3015 0.0272 0.0259 0.0215 0.0028 0.0009 0.0010 0.0005 0.0008 -0.0010 20 H -0.1296 0.7518 0.3160 0.0265 0.0254 0.0297 0.0019 0.0010 0.0012 -0.0001 0.0011 0.0002 21 H 0.0450 0.7064 0.2837 0.0267 0.0283 0.0289 -0.0003 0.0011 0.0006 0.0076 0.0013 -0.0046 22 H 0.0926 0.7290 0.2745 0.0228 0.0234 0.0297 -0.0059 0.0001 0.0020 -0.0042 0.0019 0.0116 23 H 0.0323 0.7087 0.2864 0.0284 0.0222 0.0299 0.0089 0.0016 0.0013 -0.0045 0.0004 -0.0022 24 H 0.0525 0.7004 0.2841 0.0251 0.0299 0.0283 -0.0016 0.0013 0.0004 0.0089 0.0014 -0.0048 25 H 0.0937 0.7277 0.2747 0.0228 0.0236 0.0297 -0.0057 0.0001 0.0020 -0.0042 0.0019 0.0114 26 H 0.0376 0.7044 0.2869 0.0274 0.0228 0.0297 0.0089 0.0016 0.0013 -0.0046 0.0004 -0.0021 27 H 0.0987 0.7447 0.2743 0.0288 0.0272 0.0205 0.0035 0.0009 0.0010 0.0012 0.0008 -0.0021 28 H 0.0241 0.7557 0.2808 0.0312 0.0239 0.0223 0.0083 0.0015 0.0014 -0.0037 0.0003 -0.0024 29 H 0.0252 0.7556 0.2807 0.0235 0.0316 0.0223 -0.0049 0.0017 0.0002 0.0093 0.0015 -0.0025 Gross Charges per Atom (Z minus electrons) ========================================== 0.4355 -0.4125 -0.4495 -0.4655 -0.4484 0.7970 -0.6223 -0.2791 0.2422 0.0563 -0.0055 0.0521 0.2472 0.4370 0.4373 -0.0215 -0.0936 0.5329 -0.0935 -0.0250 -0.1245 -0.1775 -0.1134 -0.1260 -0.1777 -0.1144 -0.1996 -0.1435 -0.1443 Net Total: -1.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 42.7317 2 : 0.1980 17.3122 3 : 0.1674 -0.0371 17.3684 4 : 0.1621 -0.0074 -0.0328 17.3866 5 : 0.1678 -0.0336 -0.0075 -0.0364 17.3655 6 : 0.2196 -0.0045 -0.0046 -0.0033 -0.0050 14.1188 7 : -0.0318 -0.0150 -0.0007 0.0004 -0.0007 0.4878 8.2738 8 : 0.0918 -0.0111 -0.0075 -0.0049 -0.0079 -0.0221 0.0016 6.5304 9 : -0.0394 -0.0047 -0.0067 0.0013 0.0016 -0.0007 0.0002 0.4431 4.5233 10 : 0.0034 -0.0010 -0.0013 -0.0001 -0.0000 -0.0007 0.0001 -0.0309 0.5280 4.6700 11 : 0.0029 -0.0003 -0.0003 -0.0003 -0.0003 -0.0001 0.0000 -0.0076 -0.0684 0.5161 4.9135 12 : 0.0043 0.0001 -0.0000 -0.0012 -0.0012 -0.0005 0.0000 -0.0320 -0.0223 -0.0896 0.5230 4.6604 13 : -0.0432 0.0021 0.0016 -0.0087 -0.0074 -0.0012 0.0003 0.4466 -0.0552 -0.0230 -0.0704 0.5336 4.5164 14 : -0.0220 -0.0001 -0.0056 -0.0159 0.0008 0.2956 -0.0458 0.0013 0.0003 0.0001 0.0000 0.0001 0.0003 4.3088 15 : -0.0215 -0.0004 0.0007 -0.0151 -0.0020 0.2873 -0.0440 0.0014 0.0001 0.0001 0.0000 0.0000 0.0001 -0.0481 4.3099 16 : -0.0059 0.0126 0.0066 0.0004 0.0005 0.0008 -0.0001 -0.0546 0.4929 -0.0336 -0.0023 -0.0024 -0.0009 -0.0001 0.0001 0.6099 17 : -0.0016 0.0008 0.0005 0.0000 0.0001 -0.0000 0.0000 -0.0029 -0.0233 0.4602 -0.0489 0.0010 -0.0036 0.0000 0.0000 -0.0002 0.7217 18 : 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0007 -0.0019 -0.0294 0.4321 -0.0252 -0.0005 0.0000 0.0000 -0.0006 -0.0032 3.9619 19 : -0.0010 0.0001 0.0001 0.0005 0.0006 -0.0000 0.0000 -0.0027 -0.0037 0.0019 -0.0448 0.4555 -0.0205 0.0000 0.0000 -0.0008 -0.0014 -0.0090 0.7216 20 : -0.0025 0.0011 0.0008 0.0059 0.0082 0.0005 -0.0000 -0.0546 -0.0008 -0.0034 -0.0024 -0.0355 0.4931 0.0000 0.0002 -0.0001 -0.0009 -0.0006 -0.0006 0.6176 21 : -0.0070 -0.0002 0.0075 0.0014 0.0001 -0.0388 -0.0060 0.0007 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.4104 -0.0015 -0.0001 0.0000 0.0000 0.0000 0.0000 0.8633 22 : 0.0043 0.0002 0.0034 -0.0007 -0.0001 -0.0351 -0.0059 -0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.3596 -0.0170 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0563 0.9975 23 : -0.0040 0.0006 -0.0040 0.0160 0.0006 -0.0082 0.0101 -0.0007 -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.3481 -0.0072 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0457 -0.0773 0.8881 24 : -0.0084 -0.0004 0.0001 0.0014 0.0049 -0.0366 -0.0061 0.0006 0.0001 0.0000 0.0000 0.0000 0.0003 -0.0018 0.4090 0.0000 0.0000 0.0000 -0.0000 -0.0002 -0.0046 0.0013 -0.0001 0.8683 25 : 0.0038 0.0001 -0.0000 -0.0011 0.0043 -0.0377 -0.0061 -0.0003 -0.0001 -0.0000 -0.0000 -0.0000 -0.0001 -0.0160 0.3633 -0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0013 0.0026 0.0010 -0.0560 0.9962 26 : -0.0043 0.0006 0.0007 0.0173 -0.0044 -0.0083 0.0101 -0.0005 0.0000 -0.0000 -0.0000 -0.0001 -0.0001 -0.0073 0.3474 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0012 -0.0039 -0.0459 -0.0776 0.8896 27 : -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0011 -0.0039 0.0043 -0.0524 -0.0207 -0.0020 0.0000 0.0000 -0.0003 -0.0014 0.3770 0.0014 -0.0004 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9902 28 : 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0008 -0.0010 -0.0135 -0.0420 0.0003 -0.0023 0.0000 0.0000 -0.0002 -0.0016 0.3839 -0.0018 -0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0465 0.9301 29 : 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0009 -0.0010 -0.0138 -0.0417 0.0002 -0.0023 0.0000 0.0000 -0.0002 -0.0017 0.3834 -0.0019 -0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0467 -0.0627 0.9320 ================================================= H I R S H F E L D C H A R G E A N A L Y S I S ================================================= For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments) (nuclear charges are included, electrons are counted negative) The fragments and their ordering are defined in the early G E O M E T R Y output section. If you use single-atom fragments, this usually implies that all atoms of the same chemical type are grouped together. This may not be the order in which you listed them in the input file! 1 Ru 0.2762 2 Cl -0.3312 3 Cl -0.3200 4 Cl -0.3196 5 Cl -0.3203 6 S 0.3538 7 O -0.3503 8 N -0.0877 9 C 0.0222 10 C -0.0647 11 C 0.0172 12 C -0.0654 13 C 0.0217 14 C -0.1484 15 C -0.1483 16 C -0.1249 17 H 0.0383 18 H 0.0531 19 H 0.0511 20 H 0.0373 21 H 0.0453 22 H 0.0448 23 H 0.0406 24 H 0.0459 25 H 0.0450 26 H 0.0410 27 H 0.0469 28 H 0.0503 29 H 0.0500 Sum of these charges (accuracy NumInt/Tails) = -1.00001143 ============================= V O R O N O I C H A R G E S ============================= For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell, i.e. the region of space that is closer to that atom than to any other atom. (cf. Wigner-Seitz cells in crystals) Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated separately to give the numbers of electrons (negative charge) in these regions. The net total charge in the cell (including the nuclear charge) is also given. Values are provided for a) the Initial (sum-of-fragments) density b) the Orthogonalized-Fragments density c) the SCF density d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell Atom Initial OrthFrag SCF Sphere RestCell NetTotal Sphere RestCell NetTotal Sphere RestCell NetTotal VDD ----- ------------------------ ------------------------ ------------------------ ----- 1 Ru -35.139 -7.980 0.882 -35.395 -7.872 0.733 -35.073 -7.750 1.177 0.295 2 Cl -11.225 -5.845 -0.070 -11.286 -5.779 -0.065 -11.234 -6.203 -0.436 -0.367 3 Cl -11.225 -5.805 -0.030 -11.290 -5.733 -0.023 -11.234 -6.166 -0.400 -0.370 4 Cl -11.225 -5.767 0.008 -11.291 -5.700 0.008 -11.234 -6.133 -0.368 -0.375 5 Cl -11.225 -5.805 -0.030 -11.290 -5.733 -0.022 -11.234 -6.166 -0.400 -0.370 6 S -9.922 -5.085 0.994 -10.009 -5.275 0.716 -9.896 -4.761 1.343 0.349 7 O -3.849 -4.678 -0.526 -4.059 -4.322 -0.381 -3.908 -5.005 -0.913 -0.386 8 N -2.879 -4.432 -0.310 -3.245 -4.015 -0.260 -2.927 -4.468 -0.395 -0.085 9 C -2.168 -3.251 0.581 -2.309 -3.243 0.448 -2.195 -3.180 0.625 0.044 10 C -2.168 -3.276 0.556 -2.316 -3.272 0.412 -2.199 -3.334 0.467 -0.089 11 C -2.168 -3.739 0.093 -2.325 -3.612 0.063 -2.194 -3.726 0.080 -0.013 12 C -2.168 -3.278 0.555 -2.316 -3.273 0.411 -2.199 -3.334 0.468 -0.087 13 C -2.168 -3.251 0.580 -2.309 -3.243 0.448 -2.195 -3.181 0.624 0.043 14 C -2.165 -2.485 1.350 -2.297 -2.714 0.989 -2.196 -2.580 1.224 -0.126 15 C -2.165 -2.485 1.349 -2.297 -2.714 0.989 -2.196 -2.580 1.223 -0.126 16 H -0.079 -1.586 -0.664 -0.104 -1.408 -0.513 -0.118 -1.481 -0.599 0.065 17 H -0.078 -1.489 -0.567 -0.100 -1.325 -0.425 -0.119 -1.380 -0.499 0.068 18 C -2.167 -2.324 1.509 -2.306 -2.600 1.094 -2.197 -2.407 1.396 -0.113 19 H -0.078 -1.481 -0.559 -0.101 -1.322 -0.422 -0.119 -1.379 -0.498 0.061 20 H -0.079 -1.586 -0.664 -0.104 -1.409 -0.513 -0.118 -1.481 -0.600 0.065 21 H -0.078 -1.519 -0.598 -0.103 -1.344 -0.447 -0.116 -1.416 -0.532 0.066 22 H -0.078 -1.455 -0.533 -0.102 -1.287 -0.388 -0.118 -1.368 -0.486 0.047 23 H -0.078 -1.522 -0.601 -0.103 -1.335 -0.438 -0.116 -1.424 -0.540 0.060 24 H -0.078 -1.518 -0.596 -0.103 -1.343 -0.446 -0.116 -1.413 -0.529 0.067 25 H -0.078 -1.456 -0.534 -0.102 -1.287 -0.389 -0.118 -1.368 -0.486 0.048 26 H -0.078 -1.521 -0.599 -0.103 -1.334 -0.437 -0.116 -1.423 -0.539 0.060 27 H -0.078 -1.443 -0.522 -0.102 -1.278 -0.380 -0.119 -1.351 -0.471 0.051 28 H -0.078 -1.448 -0.526 -0.100 -1.281 -0.382 -0.118 -1.350 -0.468 0.058 29 H -0.078 -1.448 -0.526 -0.100 -1.281 -0.381 -0.118 -1.350 -0.468 0.057 --------------------------------------------------------------------------------------------------- Total NetCharge: -0.000 -0.000 -1.000 -1.000 (accuracy NumInt/Tails) Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very well. This is caused by the fact that chemically different atoms are not treated in accordance with their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.) However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency. ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local. Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge. This is generally useful and necessary only for small symmetrical molecules, when there are not enough degrees of freedom to reconstruct the multipoles. Since the atomic multipoles are reconstructed up to level X, the molecular multipoles are represented also up to level X. The recommended level is to reconstruct up to quadrupole : -> MDC-q charges. See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. ------------------------------------------------------------- Atomic electronic multipole moments from SCF equations (a.u.) ------------------------------------------------------------- atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 Ru 1.176149 -0.010028 0.003025 -0.469960 -0.176123 0.023470 0.018158 -0.199473 -0.008018 0.375596 2 Cl -0.434452 0.080461 -0.052593 -0.008422 0.374710 -0.066096 -0.085388 -0.513217 0.157977 0.138506 3 Cl -0.437438 -0.019239 0.094616 0.005149 -0.547137 0.018863 0.260856 0.258627 -0.151790 0.288510 4 Cl -0.433113 -0.105136 0.048941 0.027350 0.122342 -0.054227 0.094056 -0.439045 -0.168805 0.316703 5 Cl -0.437406 0.055097 -0.098525 0.004598 -0.548078 0.010493 -0.032379 0.255210 0.135077 0.292868 6 S 1.296990 -0.114471 -0.002062 0.970444 0.692000 -0.007871 -0.127286 0.380337 0.014025 -1.072337 7 O -0.925065 -0.087089 0.002964 0.151719 0.538715 -0.022413 -0.310943 -0.197024 0.016797 -0.341691 8 N -0.420437 -0.001762 0.003103 -0.741584 0.326472 0.553516 -0.000128 0.068179 0.001289 -0.394651 9 C 0.143421 0.007639 0.008345 0.000969 -0.048706 0.422768 0.010933 -0.244685 0.007093 0.293391 10 C 0.042634 -0.036303 -0.029420 -0.013568 -0.131726 0.499136 0.006527 -0.366113 0.006530 0.497839 11 C 0.038685 -0.003697 -0.002529 -0.023034 -0.143336 0.387185 0.004091 -0.325739 0.005149 0.469075 12 C 0.042342 0.034326 0.030624 -0.008604 -0.131521 0.507582 -0.007851 -0.368853 -0.005423 0.500374 13 C 0.142406 -0.008063 -0.005553 -0.000340 -0.045848 0.420831 -0.008731 -0.242389 -0.007669 0.288237 14 C -0.024160 0.178360 -0.305742 0.204179 0.143186 0.138724 -0.105731 -0.080957 0.142387 -0.062229 15 C -0.024547 0.210748 0.281686 0.209107 0.098996 -0.151752 -0.122747 -0.028714 -0.128517 -0.070282 16 H -0.084956 -0.006498 -0.007011 -0.073235 0.058584 0.143811 -0.035200 -0.007818 -0.033463 -0.050766 17 H -0.061545 -0.018927 -0.015744 -0.005908 0.019975 0.125253 0.053184 -0.039015 0.045575 0.019040 18 C 0.213714 -0.006835 -0.005624 -0.055765 0.007076 0.038878 -0.006395 -0.010576 -0.005096 0.003500 19 H -0.062960 0.017874 0.015613 -0.006131 0.017070 0.128314 -0.052238 -0.043103 -0.044452 0.026033 20 H -0.086408 0.006605 0.005764 -0.073476 0.059302 0.141669 0.037546 -0.007202 0.031170 -0.052100 21 H -0.076332 0.016474 -0.019428 0.061517 0.025429 0.086065 -0.007606 0.142243 0.016874 -0.167672 22 H -0.071490 0.003387 -0.008370 0.016388 -0.111374 0.006838 0.011842 -0.083559 0.032990 0.194933 23 H -0.086435 0.005959 -0.035232 0.059229 0.175240 -0.007551 -0.060957 -0.043851 0.025533 -0.131389 24 H -0.075305 0.015824 0.017080 0.060930 0.003634 -0.079301 -0.009380 0.168034 -0.010605 -0.171669 25 H -0.071578 0.004641 0.007681 0.016719 -0.112705 -0.005515 0.010750 -0.079723 -0.038327 0.192427 26 H -0.085842 0.010817 0.033071 0.059140 0.174116 -0.004528 -0.066795 -0.045323 -0.018068 -0.128793 27 H -0.068140 0.007186 0.006308 0.002847 0.043019 0.095395 -0.044960 -0.001952 -0.038226 -0.041068 28 H -0.064177 -0.009842 0.001712 -0.000210 0.143245 -0.055585 0.060257 -0.079293 -0.026888 -0.063951 29 H -0.064554 0.000015 -0.009817 -0.000219 -0.099146 -0.030143 -0.017228 0.163536 0.063324 -0.064391 --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges. These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular). Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 Ru 1.176149 0.785538 0.838544 2 Cl -0.434452 -0.425686 -0.443887 3 Cl -0.437438 -0.417293 -0.475135 4 Cl -0.433113 -0.427462 -0.476574 5 Cl -0.437406 -0.429209 -0.487320 6 S 1.296990 0.814295 1.020580 7 O -0.925065 -0.696035 -0.716956 8 N -0.420437 -0.470028 -0.338124 9 C 0.143421 0.215384 0.157479 10 C 0.042634 0.059908 -0.080708 11 C 0.038685 0.030490 0.022071 12 C 0.042342 0.058923 -0.059278 13 C 0.142406 0.214925 0.161677 14 C -0.024160 -0.110797 -0.480887 15 C -0.024547 -0.107884 -0.513566 16 H -0.084956 -0.080199 -0.019780 17 H -0.061545 -0.026213 0.045430 18 C 0.213714 0.170727 0.130803 19 H -0.062960 -0.029041 0.044275 20 H -0.086408 -0.082624 -0.020352 21 H -0.076332 -0.015314 0.116829 22 H -0.071490 0.103935 0.169375 23 H -0.086435 -0.049974 0.073107 24 H -0.075305 -0.010794 0.120857 25 H -0.071578 0.105073 0.173539 26 H -0.085842 -0.038435 0.105915 27 H -0.068140 -0.053826 -0.039372 28 H -0.064177 -0.042851 -0.012563 29 H -0.064554 -0.045536 -0.015979 ------------------------------------------------ Average absolute deviations in atomic multipoles ------------------------------------------------ Stated here are the average differences between the atomic multipoles and the reconstructed atomic multipoles (from the distributed charges). If these values are not zero, this means there are not enough degrees of freedom, to be able to reconstruct the atomic multipoles. (This usually happens only for small and/or highly symmetric molecules). If this is the case, one could add dummy atoms as extra point charges (and setting INCDUM in MDC-block to 1). Level: MDC-d MDC-q --------------------------------------------------------- Charge (a.u.) 0.0000 0.0000 Dipole (Debye) 0.0000 0.0000 Quad. (a.u.) 0.2080 0.0000 --------------------------------------- Represented molecular multipole moments --------------------------------------- Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density. Note that the atomic charges represent the latter, NOT the ones from the Exact density. Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.) x y z xx xy xz yy yz zz ------------------------------------------------------------------------------------------------------------------------ MDC-m -1.0000 2.8125 -0.1208 -4.1560 -1.7832 -1.8470 9.6870 3.5882 -0.1804 -1.8050 MDC-d -1.0000 3.3908 -0.2152 -3.2160 -14.9788 -0.0624 13.9725 -9.4599 -0.0443 24.4387 MDC-q -1.0000 3.3908 -0.2152 -3.2160 -14.4823 1.6933 13.9802 -10.0779 -0.4810 24.5602 Fit.Dens. -1.0000 3.3908 -0.2152 -3.2160 -14.4823 3.3252 13.7134 -10.0779 -0.4727 24.5602 ============= Dipole Moment *** (Debye) *** ============= Vector : 3.41907372 -0.21679509 -3.29688316 Magnitude: 4.75462972 This molecular dipole moment is calculated with analytic integration ************************************************************************************ Since the molecule is NOT NEUTRAL, the dipole moment depends on the choice of origin ************************************************************************************ ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -14.84709613 5.00490136 13.55368056 -10.41659408 -0.46968280 25.26369021 This molecular quadrupole moment is calculated with analytic integration 1 =========================== B O N D I N G E N E R G Y *** (decomposition) *** =========================== *** IMPORTANT NOTE *** The bond energy is computed as an energy difference between molecule and fragments. In particular when the fragments are single atoms, they are usually computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually does NOT represent the true atomic groundstate. To obtain the 'real' bond energy, (atomic) correction terms must be applied for the true (multiplet) fragment ground state. See ref: E.J.Baerends, V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481 General theoretical background on the bond energy decomposition scheme used here (Morokuma-Ziegler) can be found in the review paper: F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, 1-86. Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make the direct connection to that paper, where detailed explanations can be found on the meaning of the various terms. The Spin-Orbit term is calculated as the expectation value of the spin-orbit operator summed over all occupied spinors. hartree eV kcal/mol kJ/mol -------------------- ----------- ---------- ----------- pauli hf: 1.586334250053369 43.1664 995.44 4164.92 elstat hf: -2.873847052947056 -78.2014 -1803.37 -7545.28 Pauli Repulsion Kinetic (Delta T^0): 61.354835680061534 1669.5500 38500.74 161087.10 Delta V^Pauli Coulomb: -32.373208542192543 -880.9198 -20314.50 -84995.85 Delta V^Pauli Hybrid-X: -5.218689765518747 -142.0078 -3274.78 -13701.67 Delta V^Pauli Hybrid-C: -0.615390555879932 -16.7456 -386.16 -1615.71 Delta V^Pauli HF-Exchange: -1.287512802893687 -35.0350 -807.93 -3380.36 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 21.860034013576623 594.8418 13717.38 57393.51 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 21.860034013576623 594.8418 13717.38 57393.51 Electrostatic Interaction: -4.801239426514432 -130.6484 -3012.82 -12605.65 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 17.058794587062192 464.1934 10704.56 44787.86 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A: -22.489000531812145 -611.9568 -14112.06 -59044.86 (Hybrid part) HF exchange: -1.395467974295851 -37.9726 -875.67 -3663.80 Spin-Orbit: -1.017970911731361 -27.7004 -638.79 -2672.68 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -24.902439417839357 -677.6299 -15626.52 -65381.35 Alternative Decomposition Orb.Int. Kinetic: -52.190646505368576 -1420.1798 -32750.13 -137026.52 Coulomb: 28.530659025362688 776.3587 17903.26 74907.23 XC+HF: -0.224481026102139 -6.1084 -140.86 -589.37 XC only: 1.170986948193712 31.8642 734.81 3074.43 HF Orbital: -1.395467974295851 -37.9726 -875.67 -3663.80 Spin-Orbit: -1.017970911731361 -27.7004 -638.79 -2672.68 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -24.902439417839389 -677.6299 -15626.52 -65381.35 Residu (E=Steric+OrbInt+Res): -0.000210802445029 -0.0057 -0.13 -0.55 Total Bonding Energy: -7.843855633222194 -213.4422 -4922.09 -20594.04 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -4.801239426514432 -130.6484 -3012.82 -12605.65 Kinetic Energy: 9.164189174692957 249.3703 5750.62 24060.58 Coulomb (Steric+OrbInt) Energy: -3.842760319274884 -104.5668 -2411.37 -10089.17 XC Energy: -7.346074150394505 -199.8968 -4609.73 -19287.11 Spin-Orbit: -1.017970911731361 -27.7004 -638.79 -2672.68 -------------------- ----------- ---------- ----------- Total Bonding Energy: -7.843855633222224 -213.4422 -4922.09 -20594.04 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): 0.0040837655 2. Electrostatic (Fit correction): 0.0000000000 Scaled ZORA energy correction, not included in bonding energy (hartree): 0.0027698963 NOTE: This scaled ZORA energy correction should only be used to compare two calculations in which the only difference in the calculation is the electron configuration. Then the difference in energy of this term should be added to the difference in energy of the two electron configurations. This term should not be used otherwise. In practice it is useful only for core excitation energy calculations. ======================== Density Fitting (zlmFit) ======================== ZlmFit Fit Quality: NORMAL Max L-expansion: min: 6 max: 8 Nr. of radial interpolation points: min: 39 max: 108 ====================== RI Hartree-Fock Scheme ====================== Fit Set Quality : NORMAL Threshold Quality : NORMAL Integration Quality : NORMAL Response Quality : DEFAULT Is Range Separated : F RIHartreeFock Dependency: number of modified vectors: 28 ===== S C F *** ScaSCF *** ===== Initial density matrix is calculated as sum of fragments CYCLE 1 Number of Lowdins (total, virtual, removed) 646 514 7 SCF Error: norm([F,P])= 26.986564548646, max([F,P])= 5.288717419843 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.3137) ( 1.00 -0.3078) ( 1.00 -0.3009) ( 1.00 -0.3000) ( 1.00 -0.2954) ( 1.00 -0.2800) ( 1.00 -0.2757) ( 1.00 -0.2706) ( 1.00 -0.2696) ( 1.00 -0.2510) ( 0.00 -0.2335) ( 0.00 -0.2273) ( 0.00 -0.1704) ( 0.00 -0.1646) ( 0.00 -0.1639) ( 0.00 -0.1574) ( 0.00 -0.1566) ( 0.00 -0.1559) ( 0.00 -0.1491) ( 0.00 -0.1422) CYCLE 2 MIX coefficients: 0.8000 0.2000 SCF Error: norm([F,P])= 1.847001501782, max([F,P])= 0.197366920537 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.2917) ( 1.00 -0.2817) ( 1.00 -0.2781) ( 1.00 -0.2731) ( 1.00 -0.2719) ( 1.00 -0.2701) ( 1.00 -0.2682) ( 1.00 -0.2485) ( 1.00 -0.2380) ( 1.00 -0.2284) ( 0.00 -0.2263) ( 0.00 -0.2190) ( 0.00 -0.2119) ( 0.00 -0.1940) ( 0.00 -0.1663) ( 0.00 -0.1505) ( 0.00 -0.1425) ( 0.00 -0.1177) ( 0.00 -0.1064) ( 0.00 -0.1036) CYCLE 3 SDIIS (wt 0.000): 0.4402 0.5598 A-DIIS (wt 1.000): 0.4358 0.5642 DIIS coefficients: 0.4358 0.5642 SCF Error: norm([F,P])= 1.547287292979, max([F,P])= 0.105266281369 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.0623) ( 1.00 -0.0595) ( 1.00 -0.0576) ( 1.00 -0.0499) ( 1.00 -0.0411) ( 1.00 -0.0376) ( 1.00 -0.0337) ( 1.00 -0.0330) ( 1.00 0.0412) ( 1.00 0.0650) ( 0.00 0.0879) ( 0.00 0.0966) ( 0.00 0.0969) ( 0.00 0.0991) ( 0.00 0.1010) ( 0.00 0.1115) ( 0.00 0.1201) ( 0.00 0.1265) ( 0.00 0.1286) ( 0.00 0.1331) CYCLE 4 SDIIS (wt 0.070): 0.2191 0.3336 0.4474 A-DIIS (wt 0.930): 0.1250 0.2403 0.6347 DIIS coefficients: 0.1316 0.2468 0.6216 SCF Error: norm([F,P])= 1.044617476033, max([F,P])= 0.093065974527 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1602) ( 1.00 -0.1566) ( 1.00 -0.1554) ( 1.00 -0.1545) ( 1.00 -0.1491) ( 1.00 -0.1437) ( 1.00 -0.1428) ( 1.00 -0.1333) ( 1.00 -0.1211) ( 1.00 -0.1065) ( 0.00 -0.0352) ( 0.00 -0.0256) ( 0.00 -0.0006) ( 0.00 0.0050) ( 0.00 0.0094) ( 0.00 0.0121) ( 0.00 0.0381) ( 0.00 0.0456) ( 0.00 0.0534) ( 0.00 0.0798) CYCLE 5 SDIIS (wt 0.086): 0.0987 0.1051 0.4152 0.3810 A-DIIS (wt 0.914): 0.0000 0.0000 0.4085 0.5915 DIIS coefficients: 0.0085 0.0091 0.4090 0.5733 SCF Error: norm([F,P])= 0.875721813262, max([F,P])= 0.091439425844 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1606) ( 1.00 -0.1598) ( 1.00 -0.1584) ( 1.00 -0.1459) ( 1.00 -0.1369) ( 1.00 -0.1089) ( 1.00 -0.1028) ( 1.00 -0.1001) ( 1.00 -0.0847) ( 1.00 -0.0791) ( 0.00 0.0350) ( 0.00 0.0545) ( 0.00 0.0551) ( 0.00 0.0758) ( 0.00 0.0807) ( 0.00 0.0809) ( 0.00 0.0863) ( 0.00 0.0864) ( 0.00 0.0966) ( 0.00 0.0969) CYCLE 6 SDIIS (wt 0.597): -0.0041 0.0306 0.2234 0.3691 0.3810 A-DIIS (wt 0.403): 0.0000 0.0000 0.0000 0.2703 0.7297 DIIS coefficients: -0.0024 0.0183 0.1333 0.3292 0.5216 SCF Error: norm([F,P])= 0.472427850770, max([F,P])= 0.040925971933 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1473) ( 1.00 -0.1431) ( 1.00 -0.1424) ( 1.00 -0.1336) ( 1.00 -0.1306) ( 1.00 -0.1250) ( 1.00 -0.1223) ( 1.00 -0.1190) ( 1.00 -0.1103) ( 1.00 -0.1066) ( 0.00 0.0004) ( 0.00 0.0468) ( 0.00 0.0470) ( 0.00 0.0555) ( 0.00 0.0682) ( 0.00 0.0684) ( 0.00 0.0716) ( 0.00 0.0718) ( 0.00 0.0872) ( 0.00 0.0898) CYCLE 7 SDIIS (wt 0.768): 0.0059 -0.0040 0.0710 0.1702 0.3308 0.4260 A-DIIS (wt 0.232): 0.0000 0.0000 0.0000 0.0000 0.2319 0.7681 DIIS coefficients: 0.0046 -0.0031 0.0545 0.1307 0.3078 0.5054 SCF Error: norm([F,P])= 0.233696731007, max([F,P])= 0.023976317654 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1523) ( 1.00 -0.1473) ( 1.00 -0.1467) ( 1.00 -0.1330) ( 1.00 -0.1251) ( 1.00 -0.1181) ( 1.00 -0.1097) ( 1.00 -0.1073) ( 1.00 -0.0967) ( 1.00 -0.0943) ( 0.00 0.0221) ( 0.00 0.0532) ( 0.00 0.0533) ( 0.00 0.0739) ( 0.00 0.0779) ( 0.00 0.0785) ( 0.00 0.0859) ( 0.00 0.0878) ( 0.00 0.0897) ( 0.00 0.0928) CYCLE 8 SDIIS (wt 0.902): 0.0041 -0.0022 -0.0164 -0.0130 0.1082 0.3804 0.5389 A-DIIS (wt 0.098): 0.0000 0.0000 0.0000 0.0000 0.0000 0.1546 0.8454 DIIS coefficients: 0.0037 -0.0020 -0.0148 -0.0118 0.0977 0.3583 0.5688 SCF Error: norm([F,P])= 0.088490573167, max([F,P])= 0.010657360871 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1510) ( 1.00 -0.1476) ( 1.00 -0.1467) ( 1.00 -0.1320) ( 1.00 -0.1241) ( 1.00 -0.1221) ( 1.00 -0.1138) ( 1.00 -0.1105) ( 1.00 -0.1028) ( 1.00 -0.0999) ( 0.00 0.0163) ( 0.00 0.0493) ( 0.00 0.0494) ( 0.00 0.0697) ( 0.00 0.0734) ( 0.00 0.0737) ( 0.00 0.0804) ( 0.00 0.0848) ( 0.00 0.0882) ( 0.00 0.0904) CYCLE 9 SDIIS (wt 0.979): 0.0040 -0.0010 -0.0092 -0.0171 0.0181 0.1286 0.3287 0.5481 A-DIIS (wt 0.021): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1063 0.8937 DIIS coefficients: 0.0039 -0.0010 -0.0091 -0.0168 0.0177 0.1259 0.3240 0.5553 SCF Error: norm([F,P])= 0.027174280087, max([F,P])= 0.003062234918 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1520) ( 1.00 -0.1482) ( 1.00 -0.1475) ( 1.00 -0.1331) ( 1.00 -0.1255) ( 1.00 -0.1221) ( 1.00 -0.1134) ( 1.00 -0.1105) ( 1.00 -0.1025) ( 1.00 -0.1001) ( 0.00 0.0175) ( 0.00 0.0499) ( 0.00 0.0501) ( 0.00 0.0702) ( 0.00 0.0732) ( 0.00 0.0739) ( 0.00 0.0807) ( 0.00 0.0857) ( 0.00 0.0884) ( 0.00 0.0909) CYCLE 10 SDIIS (wt 1.000): 0.0018 -0.0001 -0.0006 -0.0052 -0.0077 -0.0074 0.0709 0.2414 0.7069 DIIS coefficients: 0.0018 -0.0001 -0.0006 -0.0052 -0.0077 -0.0074 0.0709 0.2414 0.7069 SCF Error: norm([F,P])= 0.006612374243, max([F,P])= 0.000577893774 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1479) ( 1.00 -0.1472) ( 1.00 -0.1326) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1128) ( 1.00 -0.1099) ( 1.00 -0.1024) ( 1.00 -0.0999) ( 0.00 0.0181) ( 0.00 0.0494) ( 0.00 0.0495) ( 0.00 0.0706) ( 0.00 0.0729) ( 0.00 0.0740) ( 0.00 0.0810) ( 0.00 0.0858) ( 0.00 0.0880) ( 0.00 0.0909) CYCLE 11 SDIIS (wt 1.000): 0.0004 0.0001 0.0015 0.0002 -0.0078 -0.0285 -0.0237 0.0248 0.3538 0.6792 DIIS coefficients: 0.0004 0.0001 0.0015 0.0002 -0.0078 -0.0285 -0.0237 0.0248 0.3538 0.6792 SCF Error: norm([F,P])= 0.002588398278, max([F,P])= 0.000281237769 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1126) ( 1.00 -0.1098) ( 1.00 -0.1026) ( 1.00 -0.1001) ( 0.00 0.0182) ( 0.00 0.0495) ( 0.00 0.0496) ( 0.00 0.0708) ( 0.00 0.0728) ( 0.00 0.0741) ( 0.00 0.0810) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 12 SDIIS (wt 1.000): 0.0002 0.0007 0.0005 -0.0023 -0.0102 -0.0211 -0.0299 0.0204 0.3111 0.7307 DIIS coefficients: 0.0002 0.0007 0.0005 -0.0023 -0.0102 -0.0211 -0.0299 0.0204 0.3111 0.7307 SCF Error: norm([F,P])= 0.001224431308, max([F,P])= 0.000226575951 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1126) ( 1.00 -0.1098) ( 1.00 -0.1027) ( 1.00 -0.1002) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0708) ( 0.00 0.0727) ( 0.00 0.0742) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 13 SDIIS (wt 1.000): -0.0000 0.0001 0.0006 0.0025 -0.0043 -0.0180 -0.0760 -0.0373 0.3552 0.7772 DIIS coefficients: -0.0000 0.0001 0.0006 0.0025 -0.0043 -0.0180 -0.0760 -0.0373 0.3552 0.7772 SCF Error: norm([F,P])= 0.000804435788, max([F,P])= 0.000177808319 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1479) ( 1.00 -0.1472) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1126) ( 1.00 -0.1098) ( 1.00 -0.1027) ( 1.00 -0.1002) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0708) ( 0.00 0.0728) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0881) ( 0.00 0.0910) CYCLE 14 SDIIS (wt 1.000): 0.0003 0.0013 0.0046 0.0022 -0.0079 -0.0691 -0.1774 -0.1652 0.4651 0.9461 DIIS coefficients: 0.0003 0.0013 0.0046 0.0022 -0.0079 -0.0691 -0.1774 -0.1652 0.4651 0.9461 SCF Error: norm([F,P])= 0.000571664554, max([F,P])= 0.000134553507 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1125) ( 1.00 -0.1098) ( 1.00 -0.1027) ( 1.00 -0.1003) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0881) ( 0.00 0.0911) CYCLE 15 SDIIS (wt 1.000): 0.0000 0.0001 0.0027 0.0070 0.0179 -0.0083 -0.1957 -0.2355 0.1234 1.2884 DIIS coefficients: 0.0000 0.0001 0.0027 0.0070 0.0179 -0.0083 -0.1957 -0.2355 0.1234 1.2884 SCF Error: norm([F,P])= 0.000282600282, max([F,P])= 0.000077915430 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1125) ( 1.00 -0.1098) ( 1.00 -0.1027) ( 1.00 -0.1003) ( 0.00 0.0182) ( 0.00 0.0495) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 16 SDIIS (wt 1.000): -0.0005 0.0017 0.0062 0.0252 0.0307 -0.0577 -0.2155 -0.1589 0.5872 0.7817 DIIS coefficients: -0.0005 0.0017 0.0062 0.0252 0.0307 -0.0577 -0.2155 -0.1589 0.5872 0.7817 SCF Error: norm([F,P])= 0.000175527960, max([F,P])= 0.000031422230 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1125) ( 1.00 -0.1098) ( 1.00 -0.1027) ( 1.00 -0.1003) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 17 SDIIS (wt 1.000): 0.0005 0.0015 0.0052 0.0107 0.0243 -0.0417 -0.1060 -0.0778 0.3883 0.7949 DIIS coefficients: 0.0005 0.0015 0.0052 0.0107 0.0243 -0.0417 -0.1060 -0.0778 0.3883 0.7949 SCF Error: norm([F,P])= 0.000109053950, max([F,P])= 0.000016719948 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1125) ( 1.00 -0.1098) ( 1.00 -0.1027) ( 1.00 -0.1003) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 18 SDIIS (wt 1.000): 0.0001 0.0006 0.0041 0.0252 0.0161 -0.0421 -0.1727 0.0548 0.4358 0.6781 DIIS coefficients: 0.0001 0.0006 0.0041 0.0252 0.0161 -0.0421 -0.1727 0.0548 0.4358 0.6781 SCF Error: norm([F,P])= 0.000066927662, max([F,P])= 0.000011491283 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1125) ( 1.00 -0.1098) ( 1.00 -0.1027) ( 1.00 -0.1003) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 19 SDIIS (wt 1.000): -0.0016 -0.0048 -0.0017 0.0249 0.0213 -0.0512 -0.0840 -0.0495 0.2540 0.8927 DIIS coefficients: -0.0016 -0.0048 -0.0017 0.0249 0.0213 -0.0512 -0.0840 -0.0495 0.2540 0.8927 SCF Error: norm([F,P])= 0.000039840186, max([F,P])= 0.000009340895 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1125) ( 1.00 -0.1098) ( 1.00 -0.1027) ( 1.00 -0.1003) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 20 SDIIS (wt 1.000): -0.0021 -0.0102 0.0051 0.0230 0.0527 -0.0887 -0.2438 -0.1439 0.5882 0.8199 DIIS coefficients: -0.0021 -0.0102 0.0051 0.0230 0.0527 -0.0887 -0.2438 -0.1439 0.5882 0.8199 SCF Error: norm([F,P])= 0.000034040888, max([F,P])= 0.000007323265 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1125) ( 1.00 -0.1098) ( 1.00 -0.1027) ( 1.00 -0.1003) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 21 SDIIS (wt 1.000): -0.0079 -0.0060 0.0151 0.0622 -0.0386 -0.1885 -0.2150 0.1524 0.5153 0.7110 DIIS coefficients: -0.0079 -0.0060 0.0151 0.0622 -0.0386 -0.1885 -0.2150 0.1524 0.5153 0.7110 SCF Error: norm([F,P])= 0.000022985881, max([F,P])= 0.000005153556 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1125) ( 1.00 -0.1098) ( 1.00 -0.1027) ( 1.00 -0.1003) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 22 SDIIS (wt 1.000): -0.0094 -0.0041 0.0194 0.0393 0.0187 -0.1183 -0.3480 0.0300 0.6759 0.6966 DIIS coefficients: -0.0094 -0.0041 0.0194 0.0393 0.0187 -0.1183 -0.3480 0.0300 0.6759 0.6966 SCF Error: norm([F,P])= 0.000022541061, max([F,P])= 0.000003494074 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1125) ( 1.00 -0.1098) ( 1.00 -0.1027) ( 1.00 -0.1003) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 23 SDIIS (wt 1.000): -0.0008 -0.0075 0.0186 0.0449 0.0009 -0.2193 -0.1856 0.1360 0.4112 0.8015 DIIS coefficients: -0.0008 -0.0075 0.0186 0.0449 0.0009 -0.2193 -0.1856 0.1360 0.4112 0.8015 SCF Error: norm([F,P])= 0.000011430307, max([F,P])= 0.000002105333 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1125) ( 1.00 -0.1098) ( 1.00 -0.1027) ( 1.00 -0.1003) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 24 SDIIS (wt 1.000): -0.0075 0.0069 0.0331 0.0272 -0.0630 -0.1308 -0.0775 0.0454 0.4294 0.7367 DIIS coefficients: -0.0075 0.0069 0.0331 0.0272 -0.0630 -0.1308 -0.0775 0.0454 0.4294 0.7367 SCF Error: norm([F,P])= 0.000006320364, max([F,P])= 0.000000964390 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1125) ( 1.00 -0.1098) ( 1.00 -0.1027) ( 1.00 -0.1003) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 25 SDIIS (wt 1.000): -0.0045 -0.0016 0.0183 0.0573 -0.0199 -0.1284 -0.1092 0.0419 0.4521 0.6940 DIIS coefficients: -0.0045 -0.0016 0.0183 0.0573 -0.0199 -0.1284 -0.1092 0.0419 0.4521 0.6940 SCF Error: norm([F,P])= 0.000004215135, max([F,P])= 0.000000591481 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1125) ( 1.00 -0.1098) ( 1.00 -0.1027) ( 1.00 -0.1003) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 26 SDIIS (wt 1.000): -0.0015 0.0030 0.0193 0.0051 -0.0283 -0.0409 -0.0674 0.0538 0.3201 0.7369 DIIS coefficients: -0.0015 0.0030 0.0193 0.0051 -0.0283 -0.0409 -0.0674 0.0538 0.3201 0.7369 SCF Error: norm([F,P])= 0.000002388915, max([F,P])= 0.000000501724 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1125) ( 1.00 -0.1098) ( 1.00 -0.1027) ( 1.00 -0.1003) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 27 SDIIS (wt 1.000): -0.0041 -0.0039 0.0165 0.0259 0.0087 -0.0743 -0.1512 -0.0646 0.3663 0.8807 DIIS coefficients: -0.0041 -0.0039 0.0165 0.0259 0.0087 -0.0743 -0.1512 -0.0646 0.3663 0.8807 SCF Error: norm([F,P])= 0.000001758098, max([F,P])= 0.000000420027 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1125) ( 1.00 -0.1098) ( 1.00 -0.1027) ( 1.00 -0.1003) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 28 SDIIS (wt 1.000): -0.0100 0.0061 0.0298 0.0123 -0.0071 -0.1238 -0.2037 -0.1413 0.5535 0.8842 DIIS coefficients: -0.0100 0.0061 0.0298 0.0123 -0.0071 -0.1238 -0.2037 -0.1413 0.5535 0.8842 SCF Error: norm([F,P])= 0.000001419298, max([F,P])= 0.000000318772 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1125) ( 1.00 -0.1098) ( 1.00 -0.1027) ( 1.00 -0.1003) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 29 SDIIS (wt 1.000): -0.0014 0.0057 0.0026 0.0219 -0.0125 -0.1259 -0.2991 0.0197 0.6431 0.7458 DIIS coefficients: -0.0014 0.0057 0.0026 0.0219 -0.0125 -0.1259 -0.2991 0.0197 0.6431 0.7458 SCF Error: norm([F,P])= 0.000001095846, max([F,P])= 0.000000212547 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1125) ( 1.00 -0.1098) ( 1.00 -0.1027) ( 1.00 -0.1003) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 30 SDIIS (wt 1.000): -0.0025 0.0067 0.0103 0.0157 -0.0424 -0.1904 -0.1847 0.2033 0.5372 0.6467 DIIS coefficients: -0.0025 0.0067 0.0103 0.0157 -0.0424 -0.1904 -0.1847 0.2033 0.5372 0.6467 SCF Error: norm([F,P])= 0.000000823582, max([F,P])= 0.000000131659 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1125) ( 1.00 -0.1098) ( 1.00 -0.1027) ( 1.00 -0.1003) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 31 SDIIS (wt 1.000): 0.0014 0.0010 0.0194 0.0013 -0.0614 -0.1423 -0.0320 0.1684 0.3854 0.6589 DIIS coefficients: 0.0014 0.0010 0.0194 0.0013 -0.0614 -0.1423 -0.0320 0.1684 0.3854 0.6589 SCF Error: norm([F,P])= 0.000000505810, max([F,P])= 0.000000087946 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1518) ( 1.00 -0.1478) ( 1.00 -0.1471) ( 1.00 -0.1325) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1125) ( 1.00 -0.1098) ( 1.00 -0.1027) ( 1.00 -0.1003) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0709) ( 0.00 0.0727) ( 0.00 0.0743) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) SCF CONVERGED CYCLE 32 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* Hartree-Fock exchange energy: -329.236457336945 *** Using FIT density in Focky lspinvec F T F lbvec F F F F SDIIS (wt 1.000): -0.0060 0.0070 0.0277 0.0309 -0.0529 -0.1394 -0.0510 0.1057 0.3954 0.6825 DIIS coefficients: -0.0060 0.0070 0.0277 0.0309 -0.0529 -0.1394 -0.0510 0.1057 0.3954 0.6825 SCF Error: norm([F,P])= 0.000000356150, max([F,P])= 0.000000060113 Scaled ZORA Orbital Energies, per Irrep and Spin: ================================================= Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A1/2 196 1.000 -0.15179292716375E+00 -4.130 -1.36E-07 197 1.000 -0.14783370711578E+00 -4.023 1.59E-07 198 1.000 -0.14714162488099E+00 -4.004 7.60E-08 199 1.000 -0.13252125580613E+00 -3.606 4.81E-07 200 1.000 -0.12501181968713E+00 -3.402 8.34E-08 201 1.000 -0.12146732266474E+00 -3.305 5.06E-07 202 1.000 -0.11250617733234E+00 -3.061 3.31E-07 203 1.000 -0.10976845543415E+00 -2.987 4.49E-07 204 1.000 -0.10271716269365E+00 -2.795 2.39E-07 205 1.000 -0.10027229527383E+00 -2.729 2.29E-07 206 0.000 0.18202214862851E-01 0.495 207 0.000 0.49558676855008E-01 1.349 208 0.000 0.49643248801089E-01 1.351 209 0.000 0.70854729966517E-01 1.928 210 0.000 0.72698607195022E-01 1.978 211 0.000 0.74253790699217E-01 2.021 212 0.000 0.80862156202730E-01 2.200 213 0.000 0.85919506274451E-01 2.338 214 0.000 0.88043471255372E-01 2.396 215 0.000 0.91047499693877E-01 2.478 HOMO : 205 A1/2 -0.10027229527383E+00 LUMO : 206 A1/2 0.18202214862851E-01 All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000005033418 Orthogonalized Fragments: 0.00069697745842 SCF: 0.00095093663195 ========================== Electron Density at Nuclei ========================== The electron density is calculated at points on a small sphere around the center of a nucleus. The printed electron density is the average electron density on these points. The radius of the sphere is the printed approximate finite nuclear radius. Note: ZORA-4 density is used, which includes small component density Atom Nuclear Radius (Angstrom) Electron Density (a.u.) ---- ------------------------- ----------------------- 1) Ru 0.0000577858 89188.62347 2) Cl 0.0000426624 3311.12070 3) Cl 0.0000426624 3311.07812 4) Cl 0.0000426624 3311.06344 5) Cl 0.0000426624 3311.07997 6) S 0.0000416234 2737.65650 7) O 0.0000345546 313.08974 8) N 0.0000333706 205.45355 9) C 0.0000320678 126.61361 10) C 0.0000320678 126.54466 11) C 0.0000320678 126.56148 12) C 0.0000320678 126.54964 13) C 0.0000320678 126.61223 14) C 0.0000320678 126.49430 15) C 0.0000320678 126.49333 16) H 0.0000181514 0.49475 17) H 0.0000181514 0.49716 18) C 0.0000320678 126.41556 19) H 0.0000181514 0.49702 20) H 0.0000181514 0.49529 21) H 0.0000181514 0.48158 22) H 0.0000181514 0.48763 23) H 0.0000181514 0.48200 24) H 0.0000181514 0.48179 25) H 0.0000181514 0.48768 26) H 0.0000181514 0.48209 27) H 0.0000181514 0.49298 28) H 0.0000181514 0.49051 29) H 0.0000181514 0.49056 ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 Ru 0.4355 8.2835 18.5267 16.6349 0.1195 2 Cl -0.4128 5.9614 11.4143 0.0297 0.0074 3 Cl -0.4492 5.9639 11.4480 0.0300 0.0073 4 Cl -0.4657 5.9661 11.4621 0.0302 0.0072 5 Cl -0.4482 5.9638 11.4470 0.0300 0.0073 6 S 0.7970 5.5607 9.0223 0.5358 0.0842 7 O -0.6223 3.8533 4.7139 0.0497 0.0053 8 N -0.2791 3.5288 3.6624 0.0818 0.0061 9 C 0.2422 3.0366 2.6288 0.0859 0.0066 10 C 0.0563 3.0642 2.8139 0.0605 0.0049 11 C -0.0056 3.1521 2.7607 0.0868 0.0060 12 C 0.0521 3.0638 2.8183 0.0608 0.0049 13 C 0.2471 3.0344 2.6259 0.0860 0.0066 14 C 0.4370 2.9550 2.5683 0.0379 0.0018 15 C 0.4373 2.9563 2.5666 0.0379 0.0018 16 H -0.0215 0.9344 0.0819 0.0052 0.0000 17 H -0.0936 1.0145 0.0741 0.0050 0.0000 18 C 0.5329 2.8664 2.5544 0.0440 0.0022 19 H -0.0935 1.0140 0.0745 0.0050 0.0000 20 H -0.0250 0.9382 0.0816 0.0052 0.0000 21 H -0.1245 1.0350 0.0839 0.0056 0.0000 22 H -0.1775 1.0961 0.0759 0.0055 0.0000 23 H -0.1134 1.0274 0.0805 0.0055 0.0000 24 H -0.1260 1.0371 0.0834 0.0056 0.0000 25 H -0.1777 1.0961 0.0761 0.0055 0.0000 26 H -0.1144 1.0289 0.0800 0.0055 0.0000 27 H -0.1996 1.1177 0.0765 0.0054 0.0000 28 H -0.1435 1.0607 0.0774 0.0054 0.0000 29 H -0.1443 1.0615 0.0774 0.0054 0.0000 Populations of individual BAS functions ---------------------------------------- 1 Ru 0.0060 0.2131 1.9697 -0.2586 2.0683 1.8667 -0.0316 1.4655 0.6918 0.2842 -0.0096 0.0180 0.5395 0.5395 0.5395 1.4355 1.4355 1.4354 1.1399 1.1399 1.1404 0.8715 0.8715 0.8715 0.8189 0.8187 0.8204 1.0670 1.0670 1.0585 0.1970 0.1969 0.1990 0.1681 0.2563 0.2616 0.1681 0.2616 0.1677 0.7858 1.1876 1.1998 0.7858 1.1998 0.7853 0.3898 0.5816 0.5796 0.3899 0.5797 0.3902 0.2095 0.5463 0.8722 0.2089 0.8699 0.1765 0.3111 0.5271 0.8314 0.3076 0.8322 0.2848 0.0285 0.1330 0.1605 0.0301 0.1600 0.0068 0.1610 0.1597 0.0031 0.0315 0.0059 0.0087 0.0059 0.0010 -0.0015 0.0314 0.0085 -0.0011 0.0291 2 Cl 0.5859 1.3697 1.7530 0.2260 0.7287 0.7336 0.7343 1.2745 1.2679 1.2671 0.5639 1.0646 0.3983 0.2112 0.2679 0.2763 1.0051 1.1301 1.1534 0.3507 0.4924 0.5210 0.0226 0.0073 0.0104 -0.0056 0.0008 -0.0059 0.0184 0.0135 0.0134 -0.0080 0.0003 -0.0081 -0.0090 -0.0024 -0.0024 -0.0083 3 Cl 0.5859 1.3697 1.7521 0.2271 0.7336 0.7291 0.7339 1.2678 1.2740 1.2676 0.5658 1.0527 0.4105 0.2699 0.2156 0.2732 1.1317 1.0153 1.1388 0.5039 0.3639 0.5297 -0.0070 0.0074 0.0009 0.0211 0.0110 -0.0034 -0.0104 -0.0084 -0.0044 0.0127 0.0004 -0.0003 0.0170 0.0114 -0.0064 -0.0042 4 Cl 0.5859 1.3697 1.7522 0.2267 0.7293 0.7336 0.7338 1.2737 1.2680 1.2678 0.5680 1.0460 0.4175 0.2185 0.2688 0.2726 1.0210 1.1328 1.1299 0.3709 0.5043 0.5371 0.0202 0.0073 0.0115 -0.0068 0.0012 -0.0030 0.0162 0.0120 0.0104 -0.0082 0.0003 -0.0060 -0.0101 -0.0044 0.0003 -0.0034 5 Cl 0.5859 1.3697 1.7521 0.2271 0.7336 0.7290 0.7340 1.2678 1.2740 1.2676 0.5661 1.0522 0.4107 0.2701 0.2155 0.2725 1.1320 1.0143 1.1412 0.5050 0.3637 0.5267 -0.0070 0.0073 0.0009 0.0212 0.0110 -0.0034 -0.0104 -0.0084 -0.0045 0.0128 0.0004 -0.0004 0.0171 0.0116 -0.0065 -0.0044 6 S 0.5343 1.4262 1.5659 0.4651 0.7921 0.7924 0.7976 1.2095 1.2092 1.2036 0.1843 1.1682 0.2168 0.3419 0.3474 0.4287 0.6182 0.8185 0.8612 -0.1075 -0.2715 -0.0189 0.0708 0.1713 0.1108 0.0409 0.0645 0.0775 0.0089 0.0181 0.0157 0.0024 0.0160 0.0172 0.0034 0.0036 0.0044 -0.0053 7 O 0.6332 1.3470 -0.0094 1.0231 0.8595 0.2417 0.2846 0.2761 0.8107 0.9049 0.8753 0.3299 0.5316 0.4590 0.0221 0.0120 0.0147 -0.0055 0.0039 0.0027 0.0126 0.0094 0.0078 -0.0073 0.0009 -0.0032 -0.0093 -0.0041 0.0008 -0.0024 8 N 0.5279 1.4681 -0.0487 0.9589 0.6225 0.1584 0.1567 0.1928 0.8036 0.7841 0.8858 0.1558 0.2185 0.3066 0.0132 0.0120 0.0227 0.0057 0.0203 0.0080 0.0004 0.0013 0.0012 -0.0007 0.0009 0.0025 -0.0023 -0.0007 0.0027 0.0008 9 C 0.4808 1.5288 0.2049 0.8875 -0.0654 -0.0059 0.0083 -0.0619 0.7050 0.6945 0.7726 0.1630 0.1517 0.2016 0.0049 0.0110 0.0229 -0.0016 0.0205 0.0282 -0.0022 0.0015 -0.0013 0.0001 0.0009 0.0042 -0.0038 -0.0025 0.0044 0.0052 10 C 0.4803 1.5287 0.2596 0.8574 -0.0617 0.0310 0.0659 -0.0932 0.7487 0.7371 0.8011 0.1684 0.1596 0.1955 0.0019 0.0076 0.0161 -0.0042 0.0142 0.0248 -0.0022 0.0009 -0.0018 -0.0004 0.0006 0.0042 -0.0038 -0.0028 0.0045 0.0057 11 C 0.4801 1.5293 0.3538 0.8491 -0.0602 0.0012 0.0502 -0.0249 0.7474 0.7194 0.7630 0.1660 0.1548 0.1836 0.0085 0.0106 0.0207 0.0009 0.0189 0.0272 -0.0007 0.0011 -0.0012 -0.0004 0.0007 0.0032 -0.0026 -0.0025 0.0033 0.0051 12 C 0.4803 1.5288 0.2571 0.8596 -0.0620 0.0329 0.0690 -0.0915 0.7483 0.7364 0.7998 0.1682 0.1595 0.1956 0.0021 0.0077 0.0160 -0.0040 0.0142 0.0248 -0.0022 0.0009 -0.0018 -0.0004 0.0006 0.0042 -0.0038 -0.0028 0.0045 0.0056 13 C 0.4809 1.5287 0.2029 0.8873 -0.0654 -0.0052 0.0068 -0.0659 0.7054 0.6942 0.7741 0.1634 0.1519 0.2012 0.0051 0.0110 0.0228 -0.0014 0.0205 0.0282 -0.0021 0.0015 -0.0014 0.0001 0.0009 0.0042 -0.0037 -0.0025 0.0043 0.0052 14 C 0.4809 1.5292 0.1237 0.8880 -0.0667 -0.1097 -0.0905 -0.1763 0.8162 0.7753 0.8281 0.1805 0.1669 0.1778 0.0044 0.0095 0.0058 0.0062 0.0053 0.0068 -0.0005 -0.0002 0.0002 0.0017 0.0002 -0.0006 0.0018 0.0005 -0.0011 -0.0001 15 C 0.4808 1.5292 0.1256 0.8872 -0.0666 -0.1059 -0.0975 -0.1764 0.8062 0.7879 0.8272 0.1771 0.1704 0.1775 0.0045 0.0095 0.0063 0.0059 0.0051 0.0066 -0.0002 0.0001 0.0004 0.0013 0.0002 -0.0006 0.0014 0.0002 -0.0010 -0.0001 18 C 0.4812 1.5305 0.0082 0.9199 -0.0733 -0.1464 -0.1452 -0.1288 0.8239 0.8232 0.7914 0.1826 0.1823 0.1714 0.0035 0.0059 0.0093 0.0035 0.0093 0.0125 -0.0006 -0.0001 -0.0017 -0.0002 0.0002 0.0014 -0.0006 -0.0017 0.0014 0.0042 16 H -0.1250 0.7415 0.3179 0.0266 0.0253 0.0301 0.0020 0.0010 0.0012 -0.0002 0.0011 0.0002 17 H -0.0587 0.7680 0.3051 0.0271 0.0257 0.0213 0.0027 0.0009 0.0010 0.0005 0.0009 -0.0010 19 H -0.0746 0.7871 0.3015 0.0272 0.0259 0.0215 0.0028 0.0009 0.0010 0.0005 0.0008 -0.0010 20 H -0.1296 0.7518 0.3160 0.0265 0.0254 0.0297 0.0019 0.0010 0.0012 -0.0001 0.0011 0.0002 21 H 0.0449 0.7065 0.2837 0.0267 0.0283 0.0289 -0.0003 0.0011 0.0006 0.0076 0.0013 -0.0046 22 H 0.0926 0.7290 0.2745 0.0228 0.0234 0.0297 -0.0059 0.0001 0.0020 -0.0042 0.0019 0.0116 23 H 0.0323 0.7086 0.2864 0.0284 0.0222 0.0299 0.0089 0.0016 0.0013 -0.0045 0.0004 -0.0022 24 H 0.0525 0.7004 0.2841 0.0251 0.0299 0.0283 -0.0016 0.0013 0.0004 0.0089 0.0014 -0.0048 25 H 0.0937 0.7277 0.2747 0.0228 0.0236 0.0297 -0.0057 0.0001 0.0020 -0.0042 0.0019 0.0114 26 H 0.0376 0.7043 0.2869 0.0274 0.0228 0.0297 0.0089 0.0016 0.0013 -0.0046 0.0004 -0.0021 27 H 0.0987 0.7447 0.2743 0.0288 0.0272 0.0205 0.0035 0.0009 0.0010 0.0012 0.0008 -0.0021 28 H 0.0241 0.7557 0.2808 0.0312 0.0239 0.0223 0.0083 0.0015 0.0014 -0.0037 0.0003 -0.0024 29 H 0.0252 0.7556 0.2807 0.0235 0.0316 0.0223 -0.0049 0.0017 0.0002 0.0093 0.0015 -0.0025 Gross Charges per Atom (Z minus electrons) ========================================== 0.4355 -0.4128 -0.4492 -0.4657 -0.4482 0.7970 -0.6223 -0.2791 0.2422 0.0563 -0.0056 0.0521 0.2471 0.4370 0.4373 -0.0215 -0.0936 0.5329 -0.0935 -0.0250 -0.1245 -0.1775 -0.1134 -0.1260 -0.1777 -0.1144 -0.1996 -0.1435 -0.1443 Net Total: -1.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 42.7317 2 : 0.1978 17.3126 3 : 0.1675 -0.0371 17.3681 4 : 0.1619 -0.0074 -0.0328 17.3869 5 : 0.1679 -0.0336 -0.0075 -0.0364 17.3651 6 : 0.2196 -0.0045 -0.0045 -0.0033 -0.0049 14.1188 7 : -0.0318 -0.0150 -0.0007 0.0004 -0.0007 0.4878 8.2739 8 : 0.0918 -0.0111 -0.0075 -0.0049 -0.0079 -0.0221 0.0016 6.5304 9 : -0.0394 -0.0047 -0.0067 0.0013 0.0016 -0.0007 0.0002 0.4431 4.5233 10 : 0.0034 -0.0010 -0.0013 -0.0001 -0.0000 -0.0007 0.0001 -0.0309 0.5280 4.6700 11 : 0.0029 -0.0003 -0.0003 -0.0003 -0.0003 -0.0001 0.0000 -0.0076 -0.0684 0.5161 4.9135 12 : 0.0043 0.0001 -0.0000 -0.0012 -0.0012 -0.0005 0.0000 -0.0320 -0.0223 -0.0896 0.5230 4.6604 13 : -0.0432 0.0021 0.0016 -0.0087 -0.0074 -0.0012 0.0003 0.4466 -0.0552 -0.0230 -0.0704 0.5336 4.5164 14 : -0.0220 -0.0001 -0.0056 -0.0159 0.0008 0.2956 -0.0458 0.0013 0.0003 0.0001 0.0000 0.0001 0.0003 4.3088 15 : -0.0215 -0.0004 0.0007 -0.0151 -0.0020 0.2873 -0.0440 0.0014 0.0001 0.0001 0.0000 0.0000 0.0001 -0.0480 4.3099 16 : -0.0059 0.0126 0.0066 0.0004 0.0005 0.0008 -0.0001 -0.0546 0.4929 -0.0336 -0.0023 -0.0024 -0.0009 -0.0001 0.0001 0.6099 17 : -0.0016 0.0008 0.0005 0.0000 0.0001 -0.0000 0.0000 -0.0029 -0.0233 0.4602 -0.0489 0.0010 -0.0036 0.0000 0.0000 -0.0002 0.7217 18 : 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0007 -0.0019 -0.0294 0.4321 -0.0252 -0.0005 0.0000 0.0000 -0.0006 -0.0032 3.9619 19 : -0.0010 0.0001 0.0001 0.0005 0.0006 -0.0000 0.0000 -0.0027 -0.0037 0.0019 -0.0448 0.4555 -0.0205 0.0000 0.0000 -0.0008 -0.0014 -0.0090 0.7216 20 : -0.0025 0.0011 0.0008 0.0060 0.0082 0.0005 -0.0000 -0.0546 -0.0008 -0.0034 -0.0024 -0.0355 0.4931 0.0000 0.0002 -0.0001 -0.0009 -0.0006 -0.0006 0.6176 21 : -0.0069 -0.0002 0.0074 0.0014 0.0001 -0.0388 -0.0060 0.0007 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.4104 -0.0015 -0.0001 0.0000 0.0000 0.0000 0.0000 0.8633 22 : 0.0043 0.0002 0.0034 -0.0007 -0.0001 -0.0351 -0.0059 -0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.3597 -0.0170 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0563 0.9974 23 : -0.0041 0.0006 -0.0040 0.0161 0.0006 -0.0082 0.0101 -0.0007 -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.3481 -0.0072 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0457 -0.0773 0.8881 24 : -0.0084 -0.0004 0.0001 0.0014 0.0048 -0.0366 -0.0061 0.0006 0.0001 0.0000 0.0000 0.0000 0.0003 -0.0018 0.4090 0.0000 0.0000 0.0000 -0.0000 -0.0002 -0.0046 0.0013 -0.0001 0.8683 25 : 0.0038 0.0001 -0.0000 -0.0011 0.0044 -0.0377 -0.0061 -0.0003 -0.0001 -0.0000 -0.0000 -0.0000 -0.0001 -0.0160 0.3633 -0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0013 0.0026 0.0010 -0.0560 0.9962 26 : -0.0043 0.0006 0.0007 0.0174 -0.0044 -0.0083 0.0101 -0.0005 0.0000 -0.0000 -0.0000 -0.0001 -0.0001 -0.0073 0.3474 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0012 -0.0039 -0.0459 -0.0776 0.8895 27 : -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0011 -0.0039 0.0043 -0.0524 -0.0207 -0.0020 0.0000 0.0000 -0.0003 -0.0014 0.3770 0.0014 -0.0004 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9902 28 : 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0008 -0.0010 -0.0135 -0.0420 0.0003 -0.0023 0.0000 0.0000 -0.0002 -0.0016 0.3839 -0.0018 -0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0465 0.9301 29 : 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0009 -0.0010 -0.0138 -0.0417 0.0002 -0.0023 0.0000 0.0000 -0.0002 -0.0017 0.3834 -0.0019 -0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0467 -0.0627 0.9320 ================================================= H I R S H F E L D C H A R G E A N A L Y S I S ================================================= For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments) (nuclear charges are included, electrons are counted negative) The fragments and their ordering are defined in the early G E O M E T R Y output section. If you use single-atom fragments, this usually implies that all atoms of the same chemical type are grouped together. This may not be the order in which you listed them in the input file! 1 Ru 0.2762 2 Cl -0.3315 3 Cl -0.3198 4 Cl -0.3198 5 Cl -0.3201 6 S 0.3538 7 O -0.3504 8 N -0.0877 9 C 0.0222 10 C -0.0647 11 C 0.0172 12 C -0.0654 13 C 0.0217 14 C -0.1484 15 C -0.1483 16 C -0.1249 17 H 0.0383 18 H 0.0531 19 H 0.0511 20 H 0.0373 21 H 0.0453 22 H 0.0448 23 H 0.0406 24 H 0.0459 25 H 0.0450 26 H 0.0410 27 H 0.0469 28 H 0.0503 29 H 0.0500 Sum of these charges (accuracy NumInt/Tails) = -1.00001143 ============================= V O R O N O I C H A R G E S ============================= For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell, i.e. the region of space that is closer to that atom than to any other atom. (cf. Wigner-Seitz cells in crystals) Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated separately to give the numbers of electrons (negative charge) in these regions. The net total charge in the cell (including the nuclear charge) is also given. Values are provided for a) the Initial (sum-of-fragments) density b) the Orthogonalized-Fragments density c) the SCF density d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell Atom Initial OrthFrag SCF Sphere RestCell NetTotal Sphere RestCell NetTotal Sphere RestCell NetTotal VDD ----- ------------------------ ------------------------ ------------------------ ----- 1 Ru -35.139 -7.980 0.882 -35.395 -7.872 0.733 -35.073 -7.750 1.177 0.295 2 Cl -11.225 -5.845 -0.070 -11.286 -5.779 -0.065 -11.234 -6.203 -0.437 -0.367 3 Cl -11.225 -5.805 -0.030 -11.290 -5.733 -0.023 -11.234 -6.166 -0.400 -0.370 4 Cl -11.225 -5.767 0.008 -11.291 -5.700 0.008 -11.234 -6.133 -0.368 -0.375 5 Cl -11.225 -5.805 -0.030 -11.290 -5.733 -0.022 -11.234 -6.166 -0.400 -0.370 6 S -9.922 -5.085 0.994 -10.009 -5.275 0.716 -9.896 -4.761 1.343 0.349 7 O -3.849 -4.678 -0.526 -4.059 -4.322 -0.381 -3.908 -5.005 -0.913 -0.386 8 N -2.879 -4.432 -0.310 -3.245 -4.015 -0.260 -2.927 -4.468 -0.395 -0.085 9 C -2.168 -3.251 0.581 -2.309 -3.243 0.448 -2.195 -3.180 0.625 0.044 10 C -2.168 -3.276 0.556 -2.316 -3.272 0.412 -2.199 -3.334 0.467 -0.089 11 C -2.168 -3.739 0.093 -2.325 -3.612 0.063 -2.194 -3.726 0.080 -0.013 12 C -2.168 -3.278 0.555 -2.316 -3.273 0.411 -2.199 -3.334 0.468 -0.087 13 C -2.168 -3.251 0.580 -2.309 -3.243 0.448 -2.195 -3.181 0.624 0.043 14 C -2.165 -2.485 1.350 -2.297 -2.714 0.989 -2.196 -2.580 1.224 -0.126 15 C -2.165 -2.485 1.349 -2.297 -2.714 0.989 -2.196 -2.580 1.223 -0.126 16 H -0.079 -1.586 -0.664 -0.104 -1.408 -0.513 -0.118 -1.481 -0.599 0.065 17 H -0.078 -1.489 -0.567 -0.100 -1.325 -0.425 -0.119 -1.380 -0.499 0.068 18 C -2.167 -2.324 1.509 -2.306 -2.600 1.094 -2.197 -2.407 1.396 -0.113 19 H -0.078 -1.481 -0.559 -0.101 -1.322 -0.422 -0.119 -1.379 -0.498 0.061 20 H -0.079 -1.586 -0.664 -0.104 -1.409 -0.513 -0.118 -1.481 -0.600 0.065 21 H -0.078 -1.519 -0.598 -0.103 -1.344 -0.447 -0.116 -1.416 -0.532 0.066 22 H -0.078 -1.455 -0.533 -0.102 -1.287 -0.388 -0.118 -1.368 -0.486 0.047 23 H -0.078 -1.522 -0.601 -0.103 -1.335 -0.438 -0.116 -1.424 -0.540 0.060 24 H -0.078 -1.518 -0.596 -0.103 -1.343 -0.446 -0.116 -1.413 -0.529 0.067 25 H -0.078 -1.456 -0.534 -0.102 -1.287 -0.389 -0.118 -1.368 -0.486 0.048 26 H -0.078 -1.521 -0.599 -0.103 -1.334 -0.437 -0.116 -1.423 -0.539 0.060 27 H -0.078 -1.443 -0.522 -0.102 -1.278 -0.380 -0.119 -1.351 -0.471 0.051 28 H -0.078 -1.448 -0.526 -0.100 -1.281 -0.382 -0.118 -1.350 -0.468 0.058 29 H -0.078 -1.448 -0.526 -0.100 -1.281 -0.381 -0.118 -1.350 -0.468 0.057 --------------------------------------------------------------------------------------------------- Total NetCharge: -0.000 -0.000 -1.000 -1.000 (accuracy NumInt/Tails) Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very well. This is caused by the fact that chemically different atoms are not treated in accordance with their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.) However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency. ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local. Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge. This is generally useful and necessary only for small symmetrical molecules, when there are not enough degrees of freedom to reconstruct the multipoles. Since the atomic multipoles are reconstructed up to level X, the molecular multipoles are represented also up to level X. The recommended level is to reconstruct up to quadrupole : -> MDC-q charges. See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. ------------------------------------------------------------- Atomic electronic multipole moments from SCF equations (a.u.) ------------------------------------------------------------- atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 Ru 1.176166 -0.010044 0.003025 -0.469959 -0.178150 0.023827 0.018251 -0.197383 -0.008022 0.375532 2 Cl -0.434719 0.080646 -0.052615 -0.008384 0.375087 -0.066074 -0.085403 -0.513037 0.158024 0.137950 3 Cl -0.437197 -0.019256 0.094435 0.005106 -0.547277 0.018866 0.260809 0.258391 -0.151745 0.288886 4 Cl -0.433322 -0.105299 0.048958 0.027381 0.122505 -0.054201 0.094103 -0.438860 -0.168836 0.316355 5 Cl -0.437169 0.055085 -0.098344 0.004556 -0.548222 0.010486 -0.032359 0.254983 0.135032 0.293239 6 S 1.296979 -0.114473 -0.002065 0.970449 0.691827 -0.007834 -0.127253 0.380515 0.014033 -1.072342 7 O -0.925089 -0.087092 0.002967 0.151704 0.538723 -0.022412 -0.310953 -0.196974 0.016803 -0.341750 8 N -0.420439 -0.001763 0.003102 -0.741587 0.326330 0.553544 -0.000136 0.068322 0.001290 -0.394652 9 C 0.143416 0.007656 0.008331 0.000967 -0.048736 0.422781 0.010963 -0.244671 0.007062 0.293407 10 C 0.042634 -0.036308 -0.029415 -0.013568 -0.131726 0.499137 0.006531 -0.366114 0.006527 0.497840 11 C 0.038682 -0.003697 -0.002529 -0.023033 -0.143336 0.387189 0.004091 -0.325745 0.005149 0.469080 12 C 0.042341 0.034329 0.030619 -0.008605 -0.131522 0.507585 -0.007855 -0.368855 -0.005421 0.500377 13 C 0.142403 -0.008078 -0.005539 -0.000338 -0.045872 0.420838 -0.008752 -0.242372 -0.007641 0.288244 14 C -0.024151 0.178360 -0.305738 0.204183 0.143169 0.138725 -0.105716 -0.080933 0.142394 -0.062236 15 C -0.024534 0.210745 0.281681 0.209113 0.098976 -0.151747 -0.122731 -0.028692 -0.128522 -0.070285 16 H -0.084959 -0.006477 -0.007032 -0.073238 0.058536 0.143822 -0.035176 -0.007775 -0.033487 -0.050761 17 H -0.061546 -0.018929 -0.015742 -0.005908 0.019974 0.125253 0.053185 -0.039014 0.045573 0.019040 18 C 0.213714 -0.006835 -0.005624 -0.055764 0.007079 0.038879 -0.006395 -0.010578 -0.005096 0.003499 19 H -0.062961 0.017874 0.015611 -0.006131 0.017069 0.128315 -0.052239 -0.043102 -0.044451 0.026033 20 H -0.086410 0.006589 0.005782 -0.073475 0.059261 0.141675 0.037529 -0.007162 0.031191 -0.052099 21 H -0.076332 0.016469 -0.019439 0.061504 0.025419 0.086076 -0.007593 0.142239 0.016895 -0.167658 22 H -0.071485 0.003392 -0.008370 0.016391 -0.111376 0.006838 0.011844 -0.083557 0.032989 0.194933 23 H -0.086435 0.005947 -0.035235 0.059240 0.175218 -0.007558 -0.060935 -0.043832 0.025542 -0.131387 24 H -0.075303 0.015820 0.017092 0.060918 0.003620 -0.079310 -0.009370 0.168035 -0.010626 -0.171655 25 H -0.071569 0.004646 0.007682 0.016724 -0.112707 -0.005514 0.010753 -0.079720 -0.038326 0.192427 26 H -0.085841 0.010807 0.033076 0.059152 0.174098 -0.004517 -0.066775 -0.045307 -0.018080 -0.128791 27 H -0.068141 0.007186 0.006308 0.002847 0.043020 0.095395 -0.044960 -0.001952 -0.038226 -0.041068 28 H -0.064178 -0.009842 0.001712 -0.000209 0.143245 -0.055585 0.060256 -0.079293 -0.026888 -0.063951 29 H -0.064556 0.000015 -0.009816 -0.000219 -0.099145 -0.030143 -0.017228 0.163536 0.063324 -0.064391 --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges. These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular). Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 Ru 1.176166 0.785550 0.838558 2 Cl -0.434719 -0.425997 -0.444268 3 Cl -0.437197 -0.417009 -0.474771 4 Cl -0.433322 -0.427712 -0.476903 5 Cl -0.437169 -0.428928 -0.486959 6 S 1.296979 0.814286 1.020570 7 O -0.925089 -0.696062 -0.716996 8 N -0.420439 -0.470028 -0.338122 9 C 0.143416 0.215383 0.157470 10 C 0.042634 0.059909 -0.080708 11 C 0.038682 0.030488 0.022069 12 C 0.042341 0.058922 -0.059278 13 C 0.142403 0.214922 0.161679 14 C -0.024151 -0.110790 -0.480895 15 C -0.024534 -0.107874 -0.513570 16 H -0.084959 -0.080203 -0.019790 17 H -0.061546 -0.026213 0.045433 18 C 0.213714 0.170727 0.130803 19 H -0.062961 -0.029042 0.044270 20 H -0.086410 -0.082627 -0.020357 21 H -0.076332 -0.015303 0.116854 22 H -0.071485 0.103941 0.169383 23 H -0.086435 -0.049983 0.073102 24 H -0.075303 -0.010783 0.120881 25 H -0.071569 0.105084 0.173554 26 H -0.085841 -0.038443 0.105907 27 H -0.068141 -0.053827 -0.039372 28 H -0.064178 -0.042851 -0.012565 29 H -0.064556 -0.045538 -0.015981 ------------------------------------------------ Average absolute deviations in atomic multipoles ------------------------------------------------ Stated here are the average differences between the atomic multipoles and the reconstructed atomic multipoles (from the distributed charges). If these values are not zero, this means there are not enough degrees of freedom, to be able to reconstruct the atomic multipoles. (This usually happens only for small and/or highly symmetric molecules). If this is the case, one could add dummy atoms as extra point charges (and setting INCDUM in MDC-block to 1). Level: MDC-d MDC-q --------------------------------------------------------- Charge (a.u.) 0.0000 0.0000 Dipole (Debye) 0.0000 0.0000 Quad. (a.u.) 0.2080 0.0000 --------------------------------------- Represented molecular multipole moments --------------------------------------- Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density. Note that the atomic charges represent the latter, NOT the ones from the Exact density. Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.) x y z xx xy xz yy yz zz ------------------------------------------------------------------------------------------------------------------------ MDC-m -1.0000 2.8134 -0.1209 -4.1555 -1.7970 -1.8449 9.6881 3.6028 -0.1802 -1.8058 MDC-d -1.0000 3.3916 -0.2152 -3.2155 -14.9956 -0.0600 13.9735 -9.4426 -0.0440 24.4382 MDC-q -1.0000 3.3916 -0.2152 -3.2155 -14.5038 1.6963 13.9815 -10.0554 -0.4807 24.5592 Fit.Dens. -1.0000 3.3916 -0.2152 -3.2155 -14.5038 3.3285 13.7147 -10.0554 -0.4725 24.5592 ============= Dipole Moment *** (Debye) *** ============= Vector : 3.41987097 -0.21685195 -3.29644543 Magnitude: 4.75490217 This molecular dipole moment is calculated with analytic integration ************************************************************************************ Since the molecule is NOT NEUTRAL, the dipole moment depends on the choice of origin ************************************************************************************ ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -14.86856770 5.00840038 13.55514353 -10.39411126 -0.46938557 25.26267896 This molecular quadrupole moment is calculated with analytic integration 1 =========================== B O N D I N G E N E R G Y *** (decomposition) *** =========================== *** IMPORTANT NOTE *** The bond energy is computed as an energy difference between molecule and fragments. In particular when the fragments are single atoms, they are usually computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually does NOT represent the true atomic groundstate. To obtain the 'real' bond energy, (atomic) correction terms must be applied for the true (multiplet) fragment ground state. See ref: E.J.Baerends, V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481 General theoretical background on the bond energy decomposition scheme used here (Morokuma-Ziegler) can be found in the review paper: F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, 1-86. Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make the direct connection to that paper, where detailed explanations can be found on the meaning of the various terms. The Spin-Orbit term is calculated as the expectation value of the spin-orbit operator summed over all occupied spinors. hartree eV kcal/mol kJ/mol -------------------- ----------- ---------- ----------- pauli hf: 1.586334250053369 43.1664 995.44 4164.92 elstat hf: -2.873847052947056 -78.2014 -1803.37 -7545.28 Pauli Repulsion Kinetic (Delta T^0): 61.354835680061534 1669.5500 38500.74 161087.10 Delta V^Pauli Coulomb: -32.373208542192565 -880.9198 -20314.50 -84995.85 Delta V^Pauli Hybrid-X: -5.218689765518747 -142.0078 -3274.78 -13701.67 Delta V^Pauli Hybrid-C: -0.615390555879932 -16.7456 -386.16 -1615.71 Delta V^Pauli HF-Exchange: -1.287512802893687 -35.0350 -807.93 -3380.36 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 21.860034013576602 594.8418 13717.38 57393.51 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 21.860034013576602 594.8418 13717.38 57393.51 Electrostatic Interaction: -4.801239426514432 -130.6484 -3012.82 -12605.65 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 17.058794587062170 464.1934 10704.56 44787.86 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A: -22.489003060705347 -611.9569 -14112.06 -59044.87 (Hybrid part) HF exchange: -1.395465877284503 -37.9726 -875.67 -3663.80 Spin-Orbit: -1.017969987080150 -27.7004 -638.79 -2672.68 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -24.902438925070001 -677.6298 -15626.52 -65381.34 Alternative Decomposition Orb.Int. Kinetic: -52.190673865635567 -1420.1805 -32750.15 -137026.59 Coulomb: 28.530679747182987 776.3593 17903.27 74907.29 XC+HF: -0.224474819537257 -6.1083 -140.86 -589.36 XC only: 1.170991057747246 31.8643 734.81 3074.44 HF Orbital: -1.395465877284503 -37.9726 -875.67 -3663.80 Spin-Orbit: -1.017969987080150 -27.7004 -638.79 -2672.68 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -24.902438925069987 -677.6298 -15626.52 -65381.34 Residu (E=Steric+OrbInt+Res): -0.000210804354182 -0.0057 -0.13 -0.55 Total Bonding Energy: -7.843855142362012 -213.4422 -4922.09 -20594.04 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -4.801239426514432 -130.6484 -3012.82 -12605.65 Kinetic Energy: 9.164161814425967 249.3695 5750.60 24060.50 Coulomb (Steric+OrbInt) Energy: -3.842739599363760 -104.5663 -2411.36 -10089.11 XC Energy: -7.346067943829622 -199.8967 -4609.73 -19287.10 Spin-Orbit: -1.017969987080150 -27.7004 -638.79 -2672.68 -------------------- ----------- ---------- ----------- Total Bonding Energy: -7.843855142361997 -213.4422 -4922.09 -20594.04 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): 0.0040837514 2. Electrostatic (Fit correction): 0.0000000000 Scaled ZORA energy correction, not included in bonding energy (hartree): 0.0027696874 NOTE: This scaled ZORA energy correction should only be used to compare two calculations in which the only difference in the calculation is the electron configuration. Then the difference in energy of this term should be added to the difference in energy of the two electron configurations. This term should not be used otherwise. In practice it is useful only for core excitation energy calculations. ======================== Density Fitting (zlmFit) ======================== ZlmFit Fit Quality: NORMAL Max L-expansion: min: 6 max: 8 Nr. of radial interpolation points: min: 39 max: 108 ====================== RI Hartree-Fock Scheme ====================== Fit Set Quality : NORMAL Threshold Quality : NORMAL Integration Quality : NORMAL Response Quality : DEFAULT Is Range Separated : F RIHartreeFock Dependency: number of modified vectors: 28 ===== S C F *** ScaSCF *** ===== Initial density matrix is calculated as sum of fragments CYCLE 1 Number of Lowdins (total, virtual, removed) 646 514 7 SCF Error: norm([F,P])= 26.986564548646, max([F,P])= 5.288717419843 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.3136) ( 1.00 -0.3079) ( 1.00 -0.3010) ( 1.00 -0.3000) ( 1.00 -0.2954) ( 1.00 -0.2800) ( 1.00 -0.2757) ( 1.00 -0.2717) ( 1.00 -0.2686) ( 1.00 -0.2510) ( 0.00 -0.2333) ( 0.00 -0.2274) ( 0.00 -0.1705) ( 0.00 -0.1644) ( 0.00 -0.1643) ( 0.00 -0.1572) ( 0.00 -0.1563) ( 0.00 -0.1559) ( 0.00 -0.1491) ( 0.00 -0.1422) CYCLE 2 MIX coefficients: 0.8000 0.2000 SCF Error: norm([F,P])= 1.847022329659, max([F,P])= 0.200184420363 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.2917) ( 1.00 -0.2816) ( 1.00 -0.2781) ( 1.00 -0.2734) ( 1.00 -0.2719) ( 1.00 -0.2699) ( 1.00 -0.2681) ( 1.00 -0.2484) ( 1.00 -0.2380) ( 1.00 -0.2285) ( 0.00 -0.2258) ( 0.00 -0.2195) ( 0.00 -0.2119) ( 0.00 -0.1940) ( 0.00 -0.1663) ( 0.00 -0.1506) ( 0.00 -0.1424) ( 0.00 -0.1176) ( 0.00 -0.1064) ( 0.00 -0.1037) CYCLE 3 SDIIS (wt 0.000): 0.4363 0.5637 A-DIIS (wt 1.000): 0.4303 0.5697 DIIS coefficients: 0.4303 0.5697 SCF Error: norm([F,P])= 1.529504512365, max([F,P])= 0.187095085145 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.0622) ( 1.00 -0.0601) ( 1.00 -0.0583) ( 1.00 -0.0479) ( 1.00 -0.0407) ( 1.00 -0.0362) ( 1.00 -0.0335) ( 1.00 -0.0331) ( 1.00 0.0409) ( 1.00 0.0701) ( 0.00 0.0904) ( 0.00 0.0982) ( 0.00 0.0988) ( 0.00 0.1004) ( 0.00 0.1056) ( 0.00 0.1098) ( 0.00 0.1210) ( 0.00 0.1275) ( 0.00 0.1296) ( 0.00 0.1344) CYCLE 4 SDIIS (wt 0.071): 0.2144 0.3423 0.4433 A-DIIS (wt 0.929): 0.1231 0.2531 0.6238 DIIS coefficients: 0.1295 0.2594 0.6110 SCF Error: norm([F,P])= 1.058824731937, max([F,P])= 0.092988465105 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1585) ( 1.00 -0.1554) ( 1.00 -0.1531) ( 1.00 -0.1520) ( 1.00 -0.1475) ( 1.00 -0.1422) ( 1.00 -0.1413) ( 1.00 -0.1309) ( 1.00 -0.1193) ( 1.00 -0.1025) ( 0.00 -0.0330) ( 0.00 -0.0262) ( 0.00 -0.0015) ( 0.00 0.0053) ( 0.00 0.0104) ( 0.00 0.0113) ( 0.00 0.0371) ( 0.00 0.0477) ( 0.00 0.0558) ( 0.00 0.0788) CYCLE 5 SDIIS (wt 0.071): 0.0951 0.1098 0.4085 0.3867 A-DIIS (wt 0.929): 0.0000 0.0000 0.3957 0.6043 DIIS coefficients: 0.0067 0.0078 0.3966 0.5889 SCF Error: norm([F,P])= 0.856931189993, max([F,P])= 0.095515872580 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1606) ( 1.00 -0.1593) ( 1.00 -0.1587) ( 1.00 -0.1463) ( 1.00 -0.1372) ( 1.00 -0.1100) ( 1.00 -0.1050) ( 1.00 -0.1005) ( 1.00 -0.0870) ( 1.00 -0.0794) ( 0.00 0.0341) ( 0.00 0.0565) ( 0.00 0.0565) ( 0.00 0.0771) ( 0.00 0.0800) ( 0.00 0.0824) ( 0.00 0.0865) ( 0.00 0.0865) ( 0.00 0.0956) ( 0.00 0.0959) CYCLE 6 SDIIS (wt 0.561): -0.0047 0.0289 0.2138 0.3787 0.3833 A-DIIS (wt 0.439): 0.0000 0.0000 0.0000 0.2819 0.7181 DIIS coefficients: -0.0026 0.0162 0.1199 0.3362 0.5304 SCF Error: norm([F,P])= 0.474016768425, max([F,P])= 0.044479940726 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1464) ( 1.00 -0.1426) ( 1.00 -0.1421) ( 1.00 -0.1335) ( 1.00 -0.1304) ( 1.00 -0.1252) ( 1.00 -0.1217) ( 1.00 -0.1180) ( 1.00 -0.1105) ( 1.00 -0.1049) ( 0.00 0.0017) ( 0.00 0.0476) ( 0.00 0.0480) ( 0.00 0.0562) ( 0.00 0.0689) ( 0.00 0.0692) ( 0.00 0.0723) ( 0.00 0.0731) ( 0.00 0.0879) ( 0.00 0.0903) CYCLE 7 SDIIS (wt 0.763): 0.0067 -0.0043 0.0628 0.1697 0.3302 0.4350 A-DIIS (wt 0.237): 0.0000 0.0000 0.0000 0.0000 0.2218 0.7782 DIIS coefficients: 0.0051 -0.0033 0.0479 0.1294 0.3045 0.5164 SCF Error: norm([F,P])= 0.227357385432, max([F,P])= 0.024492883077 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1511) ( 1.00 -0.1487) ( 1.00 -0.1458) ( 1.00 -0.1329) ( 1.00 -0.1249) ( 1.00 -0.1182) ( 1.00 -0.1102) ( 1.00 -0.1065) ( 1.00 -0.0977) ( 1.00 -0.0932) ( 0.00 0.0224) ( 0.00 0.0530) ( 0.00 0.0532) ( 0.00 0.0737) ( 0.00 0.0778) ( 0.00 0.0785) ( 0.00 0.0859) ( 0.00 0.0878) ( 0.00 0.0895) ( 0.00 0.0928) CYCLE 8 SDIIS (wt 0.901): 0.0044 -0.0024 -0.0177 -0.0120 0.1112 0.3910 0.5255 A-DIIS (wt 0.099): 0.0000 0.0000 0.0000 0.0000 0.0000 0.1600 0.8400 DIIS coefficients: 0.0040 -0.0021 -0.0160 -0.0108 0.1003 0.3682 0.5565 SCF Error: norm([F,P])= 0.089068256263, max([F,P])= 0.010753565347 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1506) ( 1.00 -0.1490) ( 1.00 -0.1461) ( 1.00 -0.1321) ( 1.00 -0.1242) ( 1.00 -0.1224) ( 1.00 -0.1142) ( 1.00 -0.1100) ( 1.00 -0.1037) ( 1.00 -0.0993) ( 0.00 0.0164) ( 0.00 0.0493) ( 0.00 0.0494) ( 0.00 0.0693) ( 0.00 0.0734) ( 0.00 0.0736) ( 0.00 0.0803) ( 0.00 0.0848) ( 0.00 0.0882) ( 0.00 0.0904) CYCLE 9 SDIIS (wt 0.976): 0.0042 -0.0010 -0.0094 -0.0174 0.0189 0.1354 0.3275 0.5419 A-DIIS (wt 0.024): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1082 0.8918 DIIS coefficients: 0.0041 -0.0010 -0.0091 -0.0170 0.0185 0.1321 0.3222 0.5502 SCF Error: norm([F,P])= 0.027768206679, max([F,P])= 0.003359465145 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1515) ( 1.00 -0.1497) ( 1.00 -0.1468) ( 1.00 -0.1332) ( 1.00 -0.1255) ( 1.00 -0.1222) ( 1.00 -0.1138) ( 1.00 -0.1099) ( 1.00 -0.1035) ( 1.00 -0.0993) ( 0.00 0.0176) ( 0.00 0.0500) ( 0.00 0.0501) ( 0.00 0.0700) ( 0.00 0.0733) ( 0.00 0.0738) ( 0.00 0.0807) ( 0.00 0.0857) ( 0.00 0.0884) ( 0.00 0.0910) CYCLE 10 SDIIS (wt 1.000): 0.0018 -0.0000 -0.0003 -0.0055 -0.0085 -0.0077 0.0700 0.2382 0.7118 DIIS coefficients: 0.0018 -0.0000 -0.0003 -0.0055 -0.0085 -0.0077 0.0700 0.2382 0.7118 SCF Error: norm([F,P])= 0.006576240620, max([F,P])= 0.000726812947 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1512) ( 1.00 -0.1494) ( 1.00 -0.1465) ( 1.00 -0.1326) ( 1.00 -0.1250) ( 1.00 -0.1216) ( 1.00 -0.1132) ( 1.00 -0.1093) ( 1.00 -0.1034) ( 1.00 -0.0992) ( 0.00 0.0182) ( 0.00 0.0495) ( 0.00 0.0495) ( 0.00 0.0704) ( 0.00 0.0729) ( 0.00 0.0739) ( 0.00 0.0810) ( 0.00 0.0858) ( 0.00 0.0881) ( 0.00 0.0910) CYCLE 11 SDIIS (wt 1.000): 0.0004 0.0002 0.0018 0.0002 -0.0085 -0.0307 -0.0252 0.0230 0.3580 0.6809 DIIS coefficients: 0.0004 0.0002 0.0018 0.0002 -0.0085 -0.0307 -0.0252 0.0230 0.3580 0.6809 SCF Error: norm([F,P])= 0.002677675607, max([F,P])= 0.000466219229 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1511) ( 1.00 -0.1493) ( 1.00 -0.1464) ( 1.00 -0.1326) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1131) ( 1.00 -0.1092) ( 1.00 -0.1036) ( 1.00 -0.0993) ( 0.00 0.0183) ( 0.00 0.0495) ( 0.00 0.0496) ( 0.00 0.0706) ( 0.00 0.0728) ( 0.00 0.0741) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0881) ( 0.00 0.0910) CYCLE 12 SDIIS (wt 1.000): 0.0002 0.0008 0.0005 -0.0024 -0.0108 -0.0217 -0.0310 0.0139 0.3008 0.7498 DIIS coefficients: 0.0002 0.0008 0.0005 -0.0024 -0.0108 -0.0217 -0.0310 0.0139 0.3008 0.7498 SCF Error: norm([F,P])= 0.001251320890, max([F,P])= 0.000375719077 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1511) ( 1.00 -0.1493) ( 1.00 -0.1464) ( 1.00 -0.1326) ( 1.00 -0.1250) ( 1.00 -0.1215) ( 1.00 -0.1130) ( 1.00 -0.1092) ( 1.00 -0.1037) ( 1.00 -0.0994) ( 0.00 0.0183) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0706) ( 0.00 0.0728) ( 0.00 0.0741) ( 0.00 0.0809) ( 0.00 0.0859) ( 0.00 0.0880) ( 0.00 0.0910) CYCLE 13 SDIIS (wt 1.000): -0.0000 0.0002 0.0008 0.0028 -0.0045 -0.0191 -0.0834 -0.0496 0.3603 0.7924 DIIS coefficients: -0.0000 0.0002 0.0008 0.0028 -0.0045 -0.0191 -0.0834 -0.0496 0.3603 0.7924 SCF Error: norm([F,P])= 0.000835655652, max([F,P])= 0.000295005207 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1512) ( 1.00 -0.1493) ( 1.00 -0.1465) ( 1.00 -0.1326) ( 1.00 -0.1251) ( 1.00 -0.1215) ( 1.00 -0.1130) ( 1.00 -0.1092) ( 1.00 -0.1038) ( 1.00 -0.0995) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0707) ( 0.00 0.0728) ( 0.00 0.0742) ( 0.00 0.0808) ( 0.00 0.0859) ( 0.00 0.0881) ( 0.00 0.0911) CYCLE 14 SDIIS (wt 1.000): 0.0004 0.0014 0.0045 0.0017 -0.0087 -0.0687 -0.1733 -0.1557 0.4737 0.9248 DIIS coefficients: 0.0004 0.0014 0.0045 0.0017 -0.0087 -0.0687 -0.1733 -0.1557 0.4737 0.9248 SCF Error: norm([F,P])= 0.000596743981, max([F,P])= 0.000221563956 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1512) ( 1.00 -0.1493) ( 1.00 -0.1464) ( 1.00 -0.1325) ( 1.00 -0.1251) ( 1.00 -0.1214) ( 1.00 -0.1130) ( 1.00 -0.1091) ( 1.00 -0.1038) ( 1.00 -0.0995) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0707) ( 0.00 0.0727) ( 0.00 0.0742) ( 0.00 0.0808) ( 0.00 0.0860) ( 0.00 0.0881) ( 0.00 0.0911) CYCLE 15 SDIIS (wt 1.000): 0.0001 0.0002 0.0030 0.0068 0.0183 -0.0075 -0.1917 -0.2389 0.1412 1.2686 DIIS coefficients: 0.0001 0.0002 0.0030 0.0068 0.0183 -0.0075 -0.1917 -0.2389 0.1412 1.2686 SCF Error: norm([F,P])= 0.000288848642, max([F,P])= 0.000129750870 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1512) ( 1.00 -0.1493) ( 1.00 -0.1464) ( 1.00 -0.1325) ( 1.00 -0.1251) ( 1.00 -0.1213) ( 1.00 -0.1130) ( 1.00 -0.1091) ( 1.00 -0.1038) ( 1.00 -0.0995) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0496) ( 0.00 0.0708) ( 0.00 0.0727) ( 0.00 0.0742) ( 0.00 0.0808) ( 0.00 0.0860) ( 0.00 0.0880) ( 0.00 0.0911) CYCLE 16 SDIIS (wt 1.000): -0.0005 0.0018 0.0061 0.0256 0.0321 -0.0493 -0.2178 -0.1542 0.5393 0.8169 DIIS coefficients: -0.0005 0.0018 0.0061 0.0256 0.0321 -0.0493 -0.2178 -0.1542 0.5393 0.8169 SCF Error: norm([F,P])= 0.000174934407, max([F,P])= 0.000052053878 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1512) ( 1.00 -0.1493) ( 1.00 -0.1464) ( 1.00 -0.1325) ( 1.00 -0.1251) ( 1.00 -0.1213) ( 1.00 -0.1130) ( 1.00 -0.1091) ( 1.00 -0.1038) ( 1.00 -0.0995) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0708) ( 0.00 0.0727) ( 0.00 0.0742) ( 0.00 0.0808) ( 0.00 0.0860) ( 0.00 0.0880) ( 0.00 0.0911) CYCLE 17 SDIIS (wt 1.000): 0.0006 0.0015 0.0053 0.0112 0.0263 -0.0470 -0.1055 -0.0833 0.3894 0.8015 DIIS coefficients: 0.0006 0.0015 0.0053 0.0112 0.0263 -0.0470 -0.1055 -0.0833 0.3894 0.8015 SCF Error: norm([F,P])= 0.000104290998, max([F,P])= 0.000023317853 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1512) ( 1.00 -0.1493) ( 1.00 -0.1464) ( 1.00 -0.1325) ( 1.00 -0.1251) ( 1.00 -0.1213) ( 1.00 -0.1130) ( 1.00 -0.1091) ( 1.00 -0.1038) ( 1.00 -0.0996) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0708) ( 0.00 0.0727) ( 0.00 0.0742) ( 0.00 0.0808) ( 0.00 0.0860) ( 0.00 0.0880) ( 0.00 0.0911) CYCLE 18 SDIIS (wt 1.000): 0.0000 0.0002 0.0024 0.0224 0.0166 -0.0361 -0.1618 0.0492 0.4181 0.6890 DIIS coefficients: 0.0000 0.0002 0.0024 0.0224 0.0166 -0.0361 -0.1618 0.0492 0.4181 0.6890 SCF Error: norm([F,P])= 0.000060567654, max([F,P])= 0.000014155629 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1512) ( 1.00 -0.1493) ( 1.00 -0.1464) ( 1.00 -0.1325) ( 1.00 -0.1251) ( 1.00 -0.1213) ( 1.00 -0.1130) ( 1.00 -0.1091) ( 1.00 -0.1038) ( 1.00 -0.0996) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0708) ( 0.00 0.0727) ( 0.00 0.0742) ( 0.00 0.0808) ( 0.00 0.0860) ( 0.00 0.0880) ( 0.00 0.0911) CYCLE 19 SDIIS (wt 1.000): -0.0016 -0.0039 -0.0005 0.0216 0.0161 -0.0410 -0.0760 -0.0459 0.2400 0.8913 DIIS coefficients: -0.0016 -0.0039 -0.0005 0.0216 0.0161 -0.0410 -0.0760 -0.0459 0.2400 0.8913 SCF Error: norm([F,P])= 0.000033095004, max([F,P])= 0.000011574487 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1512) ( 1.00 -0.1493) ( 1.00 -0.1464) ( 1.00 -0.1325) ( 1.00 -0.1251) ( 1.00 -0.1213) ( 1.00 -0.1130) ( 1.00 -0.1091) ( 1.00 -0.1038) ( 1.00 -0.0996) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0708) ( 0.00 0.0727) ( 0.00 0.0742) ( 0.00 0.0808) ( 0.00 0.0860) ( 0.00 0.0880) ( 0.00 0.0911) CYCLE 20 SDIIS (wt 1.000): -0.0015 -0.0076 0.0042 0.0172 0.0374 -0.0699 -0.1737 -0.0867 0.5693 0.7113 DIIS coefficients: -0.0015 -0.0076 0.0042 0.0172 0.0374 -0.0699 -0.1737 -0.0867 0.5693 0.7113 SCF Error: norm([F,P])= 0.000028365404, max([F,P])= 0.000009509611 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1512) ( 1.00 -0.1493) ( 1.00 -0.1464) ( 1.00 -0.1325) ( 1.00 -0.1251) ( 1.00 -0.1213) ( 1.00 -0.1130) ( 1.00 -0.1091) ( 1.00 -0.1038) ( 1.00 -0.0996) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0708) ( 0.00 0.0727) ( 0.00 0.0742) ( 0.00 0.0808) ( 0.00 0.0860) ( 0.00 0.0880) ( 0.00 0.0911) CYCLE 21 SDIIS (wt 1.000): -0.0054 -0.0036 0.0112 0.0426 -0.0300 -0.1324 -0.1451 0.1546 0.4383 0.6698 DIIS coefficients: -0.0054 -0.0036 0.0112 0.0426 -0.0300 -0.1324 -0.1451 0.1546 0.4383 0.6698 SCF Error: norm([F,P])= 0.000019705274, max([F,P])= 0.000007723628 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1512) ( 1.00 -0.1493) ( 1.00 -0.1464) ( 1.00 -0.1325) ( 1.00 -0.1251) ( 1.00 -0.1213) ( 1.00 -0.1130) ( 1.00 -0.1091) ( 1.00 -0.1038) ( 1.00 -0.0996) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0708) ( 0.00 0.0727) ( 0.00 0.0742) ( 0.00 0.0808) ( 0.00 0.0860) ( 0.00 0.0880) ( 0.00 0.0911) CYCLE 22 SDIIS (wt 1.000): -0.0076 -0.0034 0.0130 0.0339 0.0190 -0.1041 -0.3471 0.0252 0.6292 0.7421 DIIS coefficients: -0.0076 -0.0034 0.0130 0.0339 0.0190 -0.1041 -0.3471 0.0252 0.6292 0.7421 SCF Error: norm([F,P])= 0.000019100124, max([F,P])= 0.000006365054 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1512) ( 1.00 -0.1493) ( 1.00 -0.1464) ( 1.00 -0.1325) ( 1.00 -0.1251) ( 1.00 -0.1213) ( 1.00 -0.1130) ( 1.00 -0.1091) ( 1.00 -0.1038) ( 1.00 -0.0996) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0708) ( 0.00 0.0727) ( 0.00 0.0742) ( 0.00 0.0808) ( 0.00 0.0860) ( 0.00 0.0880) ( 0.00 0.0911) CYCLE 23 SDIIS (wt 1.000): -0.0012 -0.0099 0.0214 0.0546 0.0068 -0.2869 -0.2604 0.0436 0.5193 0.9127 DIIS coefficients: -0.0012 -0.0099 0.0214 0.0546 0.0068 -0.2869 -0.2604 0.0436 0.5193 0.9127 SCF Error: norm([F,P])= 0.000012203257, max([F,P])= 0.000004605715 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1512) ( 1.00 -0.1493) ( 1.00 -0.1464) ( 1.00 -0.1325) ( 1.00 -0.1251) ( 1.00 -0.1213) ( 1.00 -0.1130) ( 1.00 -0.1091) ( 1.00 -0.1038) ( 1.00 -0.0996) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0708) ( 0.00 0.0727) ( 0.00 0.0742) ( 0.00 0.0808) ( 0.00 0.0860) ( 0.00 0.0880) ( 0.00 0.0911) CYCLE 24 SDIIS (wt 1.000): -0.0069 0.0052 0.0322 0.0365 -0.0477 -0.1791 -0.2090 -0.0292 0.5085 0.8894 DIIS coefficients: -0.0069 0.0052 0.0322 0.0365 -0.0477 -0.1791 -0.2090 -0.0292 0.5085 0.8894 SCF Error: norm([F,P])= 0.000007570191, max([F,P])= 0.000002763443 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1512) ( 1.00 -0.1493) ( 1.00 -0.1464) ( 1.00 -0.1325) ( 1.00 -0.1251) ( 1.00 -0.1213) ( 1.00 -0.1130) ( 1.00 -0.1091) ( 1.00 -0.1038) ( 1.00 -0.0996) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0708) ( 0.00 0.0727) ( 0.00 0.0742) ( 0.00 0.0808) ( 0.00 0.0860) ( 0.00 0.0880) ( 0.00 0.0911) CYCLE 25 SDIIS (wt 1.000): -0.0065 -0.0031 0.0277 0.0989 -0.0255 -0.2007 -0.1985 0.0095 0.5591 0.7390 DIIS coefficients: -0.0065 -0.0031 0.0277 0.0989 -0.0255 -0.2007 -0.1985 0.0095 0.5591 0.7390 SCF Error: norm([F,P])= 0.000005250054, max([F,P])= 0.000001481116 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1512) ( 1.00 -0.1493) ( 1.00 -0.1464) ( 1.00 -0.1325) ( 1.00 -0.1251) ( 1.00 -0.1213) ( 1.00 -0.1130) ( 1.00 -0.1091) ( 1.00 -0.1038) ( 1.00 -0.0996) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0708) ( 0.00 0.0727) ( 0.00 0.0742) ( 0.00 0.0808) ( 0.00 0.0860) ( 0.00 0.0880) ( 0.00 0.0911) CYCLE 26 SDIIS (wt 1.000): -0.0026 0.0012 0.0227 0.0189 -0.0132 -0.0416 -0.1424 -0.0026 0.3691 0.7906 DIIS coefficients: -0.0026 0.0012 0.0227 0.0189 -0.0132 -0.0416 -0.1424 -0.0026 0.3691 0.7906 SCF Error: norm([F,P])= 0.000003132256, max([F,P])= 0.000000807701 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1512) ( 1.00 -0.1493) ( 1.00 -0.1464) ( 1.00 -0.1325) ( 1.00 -0.1251) ( 1.00 -0.1213) ( 1.00 -0.1130) ( 1.00 -0.1091) ( 1.00 -0.1038) ( 1.00 -0.0996) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0708) ( 0.00 0.0727) ( 0.00 0.0742) ( 0.00 0.0808) ( 0.00 0.0860) ( 0.00 0.0880) ( 0.00 0.0911) CYCLE 27 SDIIS (wt 1.000): -0.0084 -0.0091 0.0330 0.0624 0.0313 -0.1200 -0.2196 -0.0478 0.4256 0.8524 DIIS coefficients: -0.0084 -0.0091 0.0330 0.0624 0.0313 -0.1200 -0.2196 -0.0478 0.4256 0.8524 SCF Error: norm([F,P])= 0.000002133021, max([F,P])= 0.000000486266 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1512) ( 1.00 -0.1493) ( 1.00 -0.1464) ( 1.00 -0.1325) ( 1.00 -0.1251) ( 1.00 -0.1213) ( 1.00 -0.1130) ( 1.00 -0.1091) ( 1.00 -0.1038) ( 1.00 -0.0996) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0708) ( 0.00 0.0727) ( 0.00 0.0742) ( 0.00 0.0808) ( 0.00 0.0860) ( 0.00 0.0880) ( 0.00 0.0911) CYCLE 28 SDIIS (wt 1.000): -0.0129 0.0058 0.0419 0.0251 -0.0068 -0.1235 -0.1655 -0.0871 0.4756 0.8474 DIIS coefficients: -0.0129 0.0058 0.0419 0.0251 -0.0068 -0.1235 -0.1655 -0.0871 0.4756 0.8474 SCF Error: norm([F,P])= 0.000001470897, max([F,P])= 0.000000322388 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1512) ( 1.00 -0.1493) ( 1.00 -0.1464) ( 1.00 -0.1325) ( 1.00 -0.1251) ( 1.00 -0.1213) ( 1.00 -0.1130) ( 1.00 -0.1091) ( 1.00 -0.1038) ( 1.00 -0.0996) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0708) ( 0.00 0.0727) ( 0.00 0.0742) ( 0.00 0.0808) ( 0.00 0.0860) ( 0.00 0.0880) ( 0.00 0.0911) CYCLE 29 SDIIS (wt 1.000): -0.0029 0.0037 0.0079 0.0227 -0.0043 -0.1004 -0.2086 0.0481 0.5223 0.7115 DIIS coefficients: -0.0029 0.0037 0.0079 0.0227 -0.0043 -0.1004 -0.2086 0.0481 0.5223 0.7115 SCF Error: norm([F,P])= 0.000001026888, max([F,P])= 0.000000205392 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1512) ( 1.00 -0.1493) ( 1.00 -0.1464) ( 1.00 -0.1325) ( 1.00 -0.1251) ( 1.00 -0.1213) ( 1.00 -0.1130) ( 1.00 -0.1091) ( 1.00 -0.1038) ( 1.00 -0.0996) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0708) ( 0.00 0.0727) ( 0.00 0.0742) ( 0.00 0.0808) ( 0.00 0.0860) ( 0.00 0.0880) ( 0.00 0.0911) CYCLE 30 SDIIS (wt 1.000): -0.0033 0.0091 0.0033 0.0149 -0.0259 -0.1155 -0.1008 0.1315 0.4480 0.6387 DIIS coefficients: -0.0033 0.0091 0.0033 0.0149 -0.0259 -0.1155 -0.1008 0.1315 0.4480 0.6387 SCF Error: norm([F,P])= 0.000000703904, max([F,P])= 0.000000127941 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1512) ( 1.00 -0.1493) ( 1.00 -0.1464) ( 1.00 -0.1325) ( 1.00 -0.1251) ( 1.00 -0.1213) ( 1.00 -0.1130) ( 1.00 -0.1091) ( 1.00 -0.1038) ( 1.00 -0.0996) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0708) ( 0.00 0.0727) ( 0.00 0.0742) ( 0.00 0.0808) ( 0.00 0.0860) ( 0.00 0.0880) ( 0.00 0.0911) CYCLE 31 SDIIS (wt 1.000): 0.0015 -0.0047 0.0155 0.0053 -0.0310 -0.0740 -0.0472 0.1106 0.3950 0.6289 DIIS coefficients: 0.0015 -0.0047 0.0155 0.0053 -0.0310 -0.0740 -0.0472 0.1106 0.3950 0.6289 SCF Error: norm([F,P])= 0.000000418856, max([F,P])= 0.000000078853 orbitals (Q,E): --------------- A1/2 :196...215 ( 1.00 -0.1512) ( 1.00 -0.1493) ( 1.00 -0.1464) ( 1.00 -0.1325) ( 1.00 -0.1251) ( 1.00 -0.1213) ( 1.00 -0.1130) ( 1.00 -0.1091) ( 1.00 -0.1038) ( 1.00 -0.0996) ( 0.00 0.0182) ( 0.00 0.0496) ( 0.00 0.0497) ( 0.00 0.0708) ( 0.00 0.0727) ( 0.00 0.0742) ( 0.00 0.0808) ( 0.00 0.0860) ( 0.00 0.0880) ( 0.00 0.0911) SCF CONVERGED CYCLE 32 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* Hartree-Fock exchange energy: -329.237214616279 *** Using FIT density in Focky lspinvec F F T lbvec F F F F SDIIS (wt 1.000): -0.0056 0.0063 0.0192 0.0109 -0.0438 -0.0929 -0.0179 0.1542 0.4456 0.5241 DIIS coefficients: -0.0056 0.0063 0.0192 0.0109 -0.0438 -0.0929 -0.0179 0.1542 0.4456 0.5241 SCF Error: norm([F,P])= 0.000000317144, max([F,P])= 0.000000052667 Scaled ZORA Orbital Energies, per Irrep and Spin: ================================================= Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A1/2 196 1.000 -0.15115680816033E+00 -4.113 2.14E-07 197 1.000 -0.14925986156540E+00 -4.062 1.84E-07 198 1.000 -0.14638800623446E+00 -3.983 1.69E-07 199 1.000 -0.13253247344968E+00 -3.606 4.06E-07 200 1.000 -0.12506749283338E+00 -3.403 2.12E-07 201 1.000 -0.12132812003631E+00 -3.302 2.83E-07 202 1.000 -0.11295752048713E+00 -3.074 3.73E-07 203 1.000 -0.10911518134686E+00 -2.969 4.64E-07 204 1.000 -0.10381238385865E+00 -2.825 4.42E-07 205 1.000 -0.99557690808804E-01 -2.709 4.96E-07 206 0.000 0.18168498825537E-01 0.494 207 0.000 0.49551817029984E-01 1.348 208 0.000 0.49661722005406E-01 1.351 209 0.000 0.70760090361738E-01 1.925 210 0.000 0.72706758019687E-01 1.978 211 0.000 0.74222334708994E-01 2.020 212 0.000 0.80844635080530E-01 2.200 213 0.000 0.85953452306871E-01 2.339 214 0.000 0.88048338478622E-01 2.396 215 0.000 0.91078701449819E-01 2.478 HOMO : 205 A1/2 -0.99557690808804E-01 LUMO : 206 A1/2 0.18168498825537E-01 ============ ESR G-TENSOR ============ ==== g-tensor X Y Z X 2.338135 -0.018142 0.013396 Y -0.018142 2.332242 0.000950 Z 0.013396 0.000950 1.969246 ===== principal axes g-tensor 11 22 33 X -0.036459 0.642333 -0.765558 Y -0.004431 0.765956 0.642878 Z 0.999325 0.026831 -0.025080 g11 g22 g33 Principal g-values 1.968753 2.317061 2.353808 g-g_e: -0.033566 0.314742 0.351489 Isotropic g-value: 2.213207, isotropic g-g_e: 0.210888 Effective spin S = 0.5 used (relevant for g-tensor and A-tensor) ====================== HYPERFINE INTERACTIONS *** ESR A-TENSOR *** ====================== ------------------------------------------------ isotope = 101Ru nuclear spin I = 2.5 magnetic moment mu = -0.7188000 g_n = mu/I = -0.2875200 quadrupole moment Q = 0.45700 e 10-24 cm2 ------------------------------------------------ Atom 1 Ru Input number 1 xyznuc(Angstrom) = -0.0070 -0.0035 0.0384 ==== calculated tensor (a.u.) Ru X Y Z X 0.248539E-08 -0.650268E-09 -0.351163E-09 Y -0.650268E-09 0.240289E-08 0.141343E-09 Z -0.351163E-09 0.141343E-09 -0.389068E-07 ===== principal axes A-tensor Ru 11 22 33 X 0.008431 0.683690 -0.729724 Y -0.003288 0.729765 0.683690 Z 0.999959 -0.003365 0.008401 principal values calculated tensor Ru (not multiplied by g_n/S) -0.389103E-07 0.179303E-08 0.309868E-08 a.u. principal values101Ru A-tensor (includes factor g_n/S) a11 a22 a33 0.147220E+03 -0.678406E+01 -0.117241E+02 MHz 0.491073E+02 -0.226292E+01 -0.391074E+01 10-4 cm-1 Isotropic value 101Ru A-tensor: 42.9040 MHz ------------------------------------------------ isotope = 35Cl nuclear spin I = 1.5 magnetic moment mu = 0.8218743 g_n = mu/I = 0.5479162 quadrupole moment Q = -0.08165 e 10-24 cm2 ------------------------------------------------ Atom 2 Cl Input number 2 xyznuc(Angstrom) = -2.3477 0.1767 0.0000 ==== calculated tensor (a.u.) Cl X Y Z X 0.593738E-10 0.827489E-10 -0.272680E-10 Y 0.827489E-10 0.256227E-08 -0.257183E-10 Z -0.272680E-10 -0.257183E-10 0.495121E-09 ===== principal axes A-tensor Cl 11 22 33 X 0.997679 -0.059478 0.033140 Y -0.032313 0.014808 0.999368 Z 0.059931 0.998120 -0.012852 principal values calculated tensor Cl (not multiplied by g_n/S) 0.550557E-10 0.496364E-09 0.256535E-08 a.u. principal values 35Cl A-tensor (includes factor g_n/S) a11 a22 a33 0.396964E+00 0.357890E+01 0.184968E+02 MHz 0.132413E+00 0.119379E+01 0.616985E+01 10-4 cm-1 Isotropic value 35Cl A-tensor: 7.49087 MHz ------------------------------------------------ isotope = 35Cl nuclear spin I = 1.5 magnetic moment mu = 0.8218743 g_n = mu/I = 0.5479162 quadrupole moment Q = -0.08165 e 10-24 cm2 ------------------------------------------------ Atom 3 Cl Input number 3 xyznuc(Angstrom) = -0.1919 -2.3515 -0.0181 ==== calculated tensor (a.u.) Cl X Y Z X 0.199502E-08 -0.313998E-09 -0.116932E-09 Y -0.313998E-09 -0.682739E-10 -0.632478E-10 Z -0.116932E-09 -0.632478E-10 0.373560E-09 ===== principal axes A-tensor Cl 11 22 33 X 0.153017 0.038966 -0.987455 Y 0.975393 -0.166450 0.144580 Z 0.158728 0.985280 0.063477 principal values calculated tensor Cl (not multiplied by g_n/S) -0.127826E-09 0.379620E-09 0.204851E-08 a.u. principal values 35Cl A-tensor (includes factor g_n/S) a11 a22 a33 -0.921653E+00 0.273715E+01 0.147702E+02 MHz -0.307430E+00 0.913014E+00 0.492681E+01 10-4 cm-1 Isotropic value 35Cl A-tensor: 5.52857 MHz ------------------------------------------------ isotope = 35Cl nuclear spin I = 1.5 magnetic moment mu = 0.8218743 g_n = mu/I = 0.5479162 quadrupole moment Q = -0.08165 e 10-24 cm2 ------------------------------------------------ Atom 4 Cl Input number 4 xyznuc(Angstrom) = 2.3477 -0.1767 0.0000 ==== calculated tensor (a.u.) Cl X Y Z X -0.143861E-09 0.116686E-10 0.138618E-10 Y 0.116686E-10 0.186197E-08 0.684699E-11 Z 0.138618E-10 0.684699E-11 0.321415E-09 ===== principal axes A-tensor Cl 11 22 33 X 0.999544 0.029638 0.005848 Y -0.005712 -0.004668 0.999973 Z -0.029664 0.999550 0.004497 principal values calculated tensor Cl (not multiplied by g_n/S) -0.144339E-09 0.321794E-09 0.186207E-08 a.u. principal values 35Cl A-tensor (includes factor g_n/S) a11 a22 a33 -0.104072E+01 0.232021E+01 0.134259E+02 MHz -0.347147E+00 0.773940E+00 0.447841E+01 10-4 cm-1 Isotropic value 35Cl A-tensor: 4.90181 MHz ------------------------------------------------ isotope = 35Cl nuclear spin I = 1.5 magnetic moment mu = 0.8218743 g_n = mu/I = 0.5479162 quadrupole moment Q = -0.08165 e 10-24 cm2 ------------------------------------------------ Atom 5 Cl Input number 5 xyznuc(Angstrom) = 0.1383 2.3484 0.0000 ==== calculated tensor (a.u.) Cl X Y Z X 0.197181E-08 -0.219703E-09 -0.677894E-10 Y -0.219703E-09 -0.101412E-09 0.774399E-10 Z -0.677894E-10 0.774399E-10 0.376406E-09 ===== principal axes A-tensor Cl 11 22 33 X 0.098448 0.060313 -0.993313 Y 0.985741 0.130967 0.105650 Z -0.136463 0.989550 0.046560 principal values calculated tensor Cl (not multiplied by g_n/S) -0.134074E-09 0.382524E-09 0.199835E-08 a.u. principal values 35Cl A-tensor (includes factor g_n/S) a11 a22 a33 -0.966707E+00 0.275808E+01 0.144086E+02 MHz -0.322459E+00 0.919998E+00 0.480618E+01 10-4 cm-1 Isotropic value 35Cl A-tensor: 5.39998 MHz ------------------------------------------------ isotope = 33S nuclear spin I = 1.5 magnetic moment mu = 0.6438212 g_n = mu/I = 0.4292141 quadrupole moment Q = -0.06780 e 10-24 cm2 ------------------------------------------------ Atom 6 S Input number 6 xyznuc(Angstrom) = 0.0522 -0.0238 2.3311 ==== calculated tensor (a.u.) S X Y Z X -0.104404E-08 0.164702E-11 -0.127867E-10 Y 0.164702E-11 -0.102853E-08 0.389843E-11 Z -0.127867E-10 0.389843E-11 -0.121772E-08 ===== principal axes A-tensor S 11 22 33 X 0.073175 -0.992996 0.092762 Y -0.021069 0.091451 0.995587 Z 0.997097 0.074807 0.014230 principal values calculated tensor S (not multiplied by g_n/S) -0.121874E-08 -0.104323E-08 -0.102832E-08 a.u. principal values 33S A-tensor (includes factor g_n/S) a11 a22 a33 -0.688369E+01 -0.589233E+01 -0.580815E+01 MHz -0.229615E+01 -0.196547E+01 -0.193739E+01 10-4 cm-1 Isotropic value 33S A-tensor: -6.19472 MHz ------------------------------------------------ isotope = 17O nuclear spin I = 2.5 magnetic moment mu = -1.8937900 g_n = mu/I = -0.7575160 quadrupole moment Q = -0.02558 e 10-24 cm2 ------------------------------------------------ Atom 7 O Input number 7 xyznuc(Angstrom) = -1.2185 0.0357 3.0801 ==== calculated tensor (a.u.) O X Y Z X -0.649237E-10 0.258168E-11 -0.169015E-10 Y 0.258168E-11 -0.408234E-10 0.451041E-11 Z -0.169015E-10 0.451041E-11 -0.210464E-09 ===== principal axes A-tensor O 11 22 33 X 0.114194 -0.989060 0.093385 Y -0.027802 0.090781 0.995483 Z 0.993069 0.116274 0.017132 principal values calculated tensor O (not multiplied by g_n/S) -0.212534E-09 -0.631737E-10 -0.405036E-10 a.u. principal values 17O A-tensor (includes factor g_n/S) a11 a22 a33 0.211863E+01 0.629743E+00 0.403757E+00 MHz 0.706699E+00 0.210060E+00 0.134679E+00 10-4 cm-1 Isotropic value 17O A-tensor: 1.05071 MHz ------------------------------------------------ isotope = 14N nuclear spin I = 1.0 magnetic moment mu = 0.4037610 g_n = mu/I = 0.4037610 quadrupole moment Q = 0.02044 e 10-24 cm2 ------------------------------------------------ Atom 8 N Input number 8 xyznuc(Angstrom) = -0.0222 0.0068 -2.0756 ==== calculated tensor (a.u.) N X Y Z X -0.437948E-09 0.887653E-11 0.710475E-11 Y 0.887653E-11 -0.441041E-09 -0.373958E-11 Z 0.710475E-11 -0.373958E-11 -0.358760E-09 ===== principal axes A-tensor N 11 22 33 X 0.651579 -0.753856 0.084539 Y -0.754088 -0.655796 -0.035816 Z -0.082440 0.040413 0.995776 principal values calculated tensor N (not multiplied by g_n/S) -0.449120E-09 -0.430607E-09 -0.358022E-09 a.u. principal values 14N A-tensor (includes factor g_n/S) a11 a22 a33 -0.238628E+01 -0.228792E+01 -0.190226E+01 MHz -0.795978E+00 -0.763168E+00 -0.634525E+00 10-4 cm-1 Isotropic value 14N A-tensor: -2.19215 MHz ------------------------------------------------ isotope = 13C nuclear spin I = 0.5 magnetic moment mu = 0.7024118 g_n = mu/I = 1.4048236 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 9 C Input number 9 xyznuc(Angstrom) = -0.8925 -0.7383 -2.7676 ==== calculated tensor (a.u.) C X Y Z X -0.199239E-10 0.451985E-10 0.243197E-10 Y 0.451985E-10 -0.384564E-10 0.204845E-10 Z 0.243197E-10 0.204845E-10 -0.461631E-10 ===== principal axes A-tensor C 11 22 33 X 0.624546 -0.316073 -0.714171 Y -0.780507 -0.220522 -0.584960 Z 0.027400 0.922750 -0.384423 principal values calculated tensor C (not multiplied by g_n/S) -0.753424E-10 -0.593888E-10 0.301879E-10 a.u. principal values 13C A-tensor (includes factor g_n/S) a11 a22 a33 -0.139282E+01 -0.109790E+01 0.558071E+00 MHz -0.464596E+00 -0.366219E+00 0.186152E+00 10-4 cm-1 Isotropic value 13C A-tensor: -0.644217 MHz ------------------------------------------------ isotope = 13C nuclear spin I = 0.5 magnetic moment mu = 0.7024118 g_n = mu/I = 1.4048236 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 10 C Input number 10 xyznuc(Angstrom) = -0.9191 -0.7614 -4.1458 ==== calculated tensor (a.u.) C X Y Z X -0.528265E-11 -0.419354E-11 0.118550E-10 Y -0.419354E-11 -0.406417E-11 0.971740E-11 Z 0.118550E-10 0.971740E-11 -0.911587E-12 ===== principal axes A-tensor C 11 22 33 X -0.606400 0.633509 0.480568 Y -0.508423 -0.773591 0.378237 Z 0.611380 -0.014969 0.791196 principal values calculated tensor C (not multiplied by g_n/S) -0.207510E-10 -0.441954E-12 0.109346E-10 a.u. principal values 13C A-tensor (includes factor g_n/S) a11 a22 a33 -0.383616E+00 -0.817023E-02 0.202143E+00 MHz -0.127960E+00 -0.272529E-02 0.674277E-01 10-4 cm-1 Isotropic value 13C A-tensor: -0.632143E-01 MHz ------------------------------------------------ isotope = 13C nuclear spin I = 0.5 magnetic moment mu = 0.7024118 g_n = mu/I = 1.4048236 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 11 C Input number 11 xyznuc(Angstrom) = -0.0173 0.0094 -4.8755 ==== calculated tensor (a.u.) C X Y Z X -0.333236E-10 0.216255E-10 -0.301947E-14 Y 0.216255E-10 -0.404092E-10 -0.352949E-12 Z -0.301947E-14 -0.352949E-12 0.859370E-11 ===== principal axes A-tensor C 11 22 33 X -0.647409 0.762127 -0.004903 Y 0.762132 0.647354 -0.009365 Z 0.003963 0.009800 0.999944 principal values calculated tensor C (not multiplied by g_n/S) -0.587812E-10 -0.149549E-10 0.859702E-11 a.u. principal values 13C A-tensor (includes factor g_n/S) a11 a22 a33 -0.108666E+01 -0.276465E+00 0.158930E+00 MHz -0.362472E+00 -0.922188E-01 0.530132E-01 10-4 cm-1 Isotropic value 13C A-tensor: -0.401400 MHz ------------------------------------------------ isotope = 13C nuclear spin I = 0.5 magnetic moment mu = 0.7024118 g_n = mu/I = 1.4048236 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 12 C Input number 12 xyznuc(Angstrom) = 0.8795 0.7776 -4.1429 ==== calculated tensor (a.u.) C X Y Z X -0.601002E-11 -0.421193E-11 -0.113246E-10 Y -0.421193E-11 -0.421442E-11 -0.961708E-11 Z -0.113246E-10 -0.961708E-11 0.109958E-11 ===== principal axes A-tensor C 11 22 33 X -0.628036 0.645999 -0.433885 Y -0.521924 -0.763232 -0.380883 Z -0.577205 -0.012754 0.816500 principal values calculated tensor C (not multiplied by g_n/S) -0.199184E-10 -0.810145E-12 0.116037E-10 a.u. principal values 13C A-tensor (includes factor g_n/S) a11 a22 a33 -0.368223E+00 -0.149768E-01 0.214512E+00 MHz -0.122826E+00 -0.499573E-02 0.715535E-01 10-4 cm-1 Isotropic value 13C A-tensor: -0.562292E-01 MHz ------------------------------------------------ isotope = 13C nuclear spin I = 0.5 magnetic moment mu = 0.7024118 g_n = mu/I = 1.4048236 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 13 C Input number 13 xyznuc(Angstrom) = 0.8478 0.7522 -2.7619 ==== calculated tensor (a.u.) C X Y Z X -0.444985E-10 0.382337E-10 -0.341497E-10 Y 0.382337E-10 -0.537289E-10 -0.300219E-10 Z -0.341497E-10 -0.300219E-10 -0.202032E-10 ===== principal axes A-tensor C 11 22 33 X -0.665440 0.497035 0.556907 Y 0.746437 0.447755 0.492288 Z -0.004673 0.743285 -0.668959 principal values calculated tensor C (not multiplied by g_n/S) -0.876259E-10 -0.611244E-10 0.303196E-10 a.u. principal values 13C A-tensor (includes factor g_n/S) a11 a22 a33 -0.161990E+01 -0.112998E+01 0.560506E+00 MHz -0.540342E+00 -0.376921E+00 0.186965E+00 10-4 cm-1 Isotropic value 13C A-tensor: -0.729793 MHz ------------------------------------------------ isotope = 13C nuclear spin I = 0.5 magnetic moment mu = 0.7024118 g_n = mu/I = 1.4048236 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 14 C Input number 14 xyznuc(Angstrom) = 0.9517 -1.4301 2.9431 ==== calculated tensor (a.u.) C X Y Z X -0.996614E-10 0.344487E-11 0.135443E-10 Y 0.344487E-11 -0.988922E-10 -0.162026E-10 Z 0.135443E-10 -0.162026E-10 -0.525940E-10 ===== principal axes A-tensor C 11 22 33 X 0.650463 -0.728390 0.215281 Y -0.677922 -0.684578 -0.267910 Z -0.342519 -0.028321 0.939084 principal values calculated tensor C (not multiplied by g_n/S) -0.110384E-09 -0.958971E-10 -0.448666E-10 a.u. principal values 13C A-tensor (includes factor g_n/S) a11 a22 a33 -0.204062E+01 -0.177281E+01 -0.829431E+00 MHz -0.680678E+00 -0.591346E+00 -0.276668E+00 10-4 cm-1 Isotropic value 13C A-tensor: -1.54762 MHz ------------------------------------------------ isotope = 13C nuclear spin I = 0.5 magnetic moment mu = 0.7024118 g_n = mu/I = 1.4048236 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 15 C Input number 15 xyznuc(Angstrom) = 1.0948 1.2707 2.9618 ==== calculated tensor (a.u.) C X Y Z X -0.102178E-09 -0.344395E-11 0.146908E-10 Y -0.344395E-11 -0.100402E-09 0.131858E-10 Z 0.146908E-10 0.131858E-10 -0.532372E-10 ===== principal axes A-tensor C 11 22 33 X -0.727957 -0.643471 0.236693 Y -0.606036 0.765336 0.216753 Z 0.320624 -0.014343 0.947098 principal values calculated tensor C (not multiplied by g_n/S) -0.111515E-09 -0.977540E-10 -0.465481E-10 a.u. principal values 13C A-tensor (includes factor g_n/S) a11 a22 a33 -0.206154E+01 -0.180714E+01 -0.860516E+00 MHz -0.687654E+00 -0.602796E+00 -0.287037E+00 10-4 cm-1 Isotropic value 13C A-tensor: -1.57640 MHz ------------------------------------------------ isotope = 13C nuclear spin I = 0.5 magnetic moment mu = 0.7024118 g_n = mu/I = 1.4048236 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 16 C Input number 18 xyznuc(Angstrom) = -0.0194 0.0042 -6.3678 ==== calculated tensor (a.u.) C X Y Z X 0.216494E-11 -0.176801E-16 -0.308704E-13 Y -0.176801E-16 0.226251E-11 -0.738174E-13 Z -0.308704E-13 -0.738174E-13 0.138198E-10 ===== principal axes A-tensor C 11 22 33 X 0.999994 -0.002211 -0.002649 Y 0.002194 0.999977 -0.006387 Z 0.002663 0.006381 0.999976 principal values calculated tensor C (not multiplied by g_n/S) 0.216486E-11 0.226204E-11 0.138204E-10 a.u. principal values 13C A-tensor (includes factor g_n/S) a11 a22 a33 0.400209E-01 0.418173E-01 0.255492E+00 MHz 0.133495E-01 0.139488E-01 0.852230E-01 10-4 cm-1 Isotropic value 13C A-tensor: 0.112443 MHz ------------------------------------------------ isotope = 1H nuclear spin I = 0.5 magnetic moment mu = 2.7928473 g_n = mu/I = 5.5856947 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 17 H Input number 16 xyznuc(Angstrom) = -1.5818 -1.3285 -2.1824 ==== calculated tensor (a.u.) H X Y Z X -0.179955E-10 0.157146E-10 0.335485E-10 Y 0.157146E-10 -0.239948E-10 0.293371E-10 Z 0.335485E-10 0.293371E-10 0.407300E-10 ===== principal axes A-tensor H 11 22 33 X 0.550782 0.735128 0.395253 Y -0.831190 0.440032 0.339845 Z 0.075906 -0.515711 0.853393 principal values calculated tensor H (not multiplied by g_n/S) -0.370871E-10 -0.321242E-10 0.679510E-10 a.u. principal values 1H A-tensor (includes factor g_n/S) a11 a22 a33 -0.272606E+01 -0.236126E+01 0.499469E+01 MHz -0.909316E+00 -0.787633E+00 0.166605E+01 10-4 cm-1 Isotropic value 1H A-tensor: -0.308788E-01 MHz ------------------------------------------------ isotope = 1H nuclear spin I = 0.5 magnetic moment mu = 2.7928473 g_n = mu/I = 5.5856947 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 18 H Input number 17 xyznuc(Angstrom) = -1.6487 -1.3859 -4.6465 ==== calculated tensor (a.u.) H X Y Z X 0.100752E-11 0.685987E-11 0.795856E-11 Y 0.685987E-11 -0.657747E-11 0.484198E-11 Z 0.795856E-11 0.484198E-11 -0.685954E-11 ===== principal axes A-tensor H 11 22 33 X -0.369970 0.542763 -0.754010 Y -0.314398 -0.836857 -0.448134 Z 0.874229 -0.071263 -0.480255 principal values calculated tensor H (not multiplied by g_n/S) -0.119689E-10 -0.106143E-10 0.101537E-10 a.u. principal values 1H A-tensor (includes factor g_n/S) a11 a22 a33 -0.879763E+00 -0.780194E+00 0.746337E+00 MHz -0.293457E+00 -0.260245E+00 0.248951E+00 10-4 cm-1 Isotropic value 1H A-tensor: -0.304540 MHz ------------------------------------------------ isotope = 1H nuclear spin I = 0.5 magnetic moment mu = 2.7928473 g_n = mu/I = 5.5856947 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 19 H Input number 19 xyznuc(Angstrom) = 1.6105 1.4026 -4.6404 ==== calculated tensor (a.u.) H X Y Z X -0.459095E-11 0.751243E-11 -0.598418E-11 Y 0.751243E-11 -0.108825E-11 -0.734198E-11 Z -0.598418E-11 -0.734198E-11 -0.647354E-11 ===== principal axes A-tensor H 11 22 33 X 0.369770 -0.753826 0.543155 Y 0.333533 0.653318 0.679655 Z 0.867194 0.070156 -0.493003 principal values calculated tensor H (not multiplied by g_n/S) -0.118490E-10 -0.105448E-10 0.102411E-10 a.u. principal values 1H A-tensor (includes factor g_n/S) a11 a22 a33 -0.870950E+00 -0.775089E+00 0.752761E+00 MHz -0.290518E+00 -0.258542E+00 0.251094E+00 10-4 cm-1 Isotropic value 1H A-tensor: -0.297759 MHz ------------------------------------------------ isotope = 1H nuclear spin I = 0.5 magnetic moment mu = 2.7928473 g_n = mu/I = 5.5856947 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 20 H Input number 20 xyznuc(Angstrom) = 1.5362 1.3423 -2.1751 ==== calculated tensor (a.u.) H X Y Z X -0.190916E-10 0.160342E-10 -0.353282E-10 Y 0.160342E-10 -0.229360E-10 -0.303846E-10 Z -0.353282E-10 -0.303846E-10 0.413790E-10 ===== principal axes A-tensor H 11 22 33 X 0.726869 0.559724 -0.397958 Y -0.683942 0.642539 -0.345495 Z 0.062322 0.523309 0.849861 principal values calculated tensor H (not multiplied by g_n/S) -0.372079E-10 -0.337148E-10 0.702741E-10 a.u. principal values 1H A-tensor (includes factor g_n/S) a11 a22 a33 -0.273494E+01 -0.247818E+01 0.516545E+01 MHz -0.912276E+00 -0.826632E+00 0.172301E+01 10-4 cm-1 Isotropic value 1H A-tensor: -0.158907E-01 MHz ------------------------------------------------ isotope = 1H nuclear spin I = 0.5 magnetic moment mu = 2.7928473 g_n = mu/I = 5.5856947 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 21 H Input number 21 xyznuc(Angstrom) = 0.3814 -2.3165 2.6778 ==== calculated tensor (a.u.) H X Y Z X -0.203814E-10 -0.362299E-11 0.475082E-11 Y -0.362299E-11 -0.597840E-11 -0.276332E-10 Z 0.475082E-11 -0.276332E-10 0.298991E-10 ===== principal axes A-tensor H 11 22 33 X 0.689951 -0.718319 0.089361 Y 0.662961 0.577513 -0.476405 Z 0.290604 0.387938 0.874673 principal values calculated tensor H (not multiplied by g_n/S) -0.218617E-10 -0.200344E-10 0.454353E-10 a.u. principal values 1H A-tensor (includes factor g_n/S) a11 a22 a33 -0.160693E+01 -0.147261E+01 0.333969E+01 MHz -0.536013E+00 -0.491210E+00 0.111400E+01 10-4 cm-1 Isotropic value 1H A-tensor: 0.867174E-01 MHz ------------------------------------------------ isotope = 1H nuclear spin I = 0.5 magnetic moment mu = 2.7928473 g_n = mu/I = 5.5856947 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 22 H Input number 22 xyznuc(Angstrom) = 1.0334 -1.3176 4.0236 ==== calculated tensor (a.u.) H X Y Z X -0.201736E-10 -0.336735E-11 0.100382E-10 Y -0.336735E-11 -0.203016E-10 -0.116848E-10 Z 0.100382E-10 -0.116848E-10 -0.238034E-12 ===== principal axes A-tensor H 11 22 33 X 0.411683 -0.845370 0.340390 Y -0.760726 -0.524448 -0.382428 Z -0.501810 0.101504 0.859002 principal values calculated tensor H (not multiplied by g_n/S) -0.261871E-10 -0.234679E-10 0.894180E-11 a.u. principal values 1H A-tensor (includes factor g_n/S) a11 a22 a33 -0.192486E+01 -0.172499E+01 0.657260E+00 MHz -0.642064E+00 -0.575395E+00 0.219238E+00 10-4 cm-1 Isotropic value 1H A-tensor: -0.997530 MHz ------------------------------------------------ isotope = 1H nuclear spin I = 0.5 magnetic moment mu = 2.7928473 g_n = mu/I = 5.5856947 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 23 H Input number 23 xyznuc(Angstrom) = 1.9285 -1.4555 2.4637 ==== calculated tensor (a.u.) H X Y Z X -0.148105E-10 -0.933693E-11 0.253543E-10 Y -0.933693E-11 -0.200804E-10 -0.186550E-10 Z 0.253543E-10 -0.186550E-10 0.295133E-10 ===== principal axes A-tensor H 11 22 33 X 0.692772 -0.601433 0.397926 Y 0.717374 0.631174 -0.294948 Z -0.073769 0.489794 0.868712 principal values calculated tensor H (not multiplied by g_n/S) -0.271788E-10 -0.256598E-10 0.474610E-10 a.u. principal values 1H A-tensor (includes factor g_n/S) a11 a22 a33 -0.199776E+01 -0.188610E+01 0.348858E+01 MHz -0.666380E+00 -0.629136E+00 0.116367E+01 10-4 cm-1 Isotropic value 1H A-tensor: -0.131758 MHz ------------------------------------------------ isotope = 1H nuclear spin I = 0.5 magnetic moment mu = 2.7928473 g_n = mu/I = 5.5856947 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 24 H Input number 24 xyznuc(Angstrom) = 0.6138 2.2159 2.7242 ==== calculated tensor (a.u.) H X Y Z X -0.191144E-10 0.534096E-11 0.800728E-11 Y 0.534096E-11 -0.797149E-11 0.259838E-10 Z 0.800728E-11 0.259838E-10 0.301949E-10 ===== principal axes A-tensor H 11 22 33 X -0.606387 -0.781282 0.147964 Y 0.745052 -0.493229 0.449025 Z -0.277835 0.382524 0.881183 principal values calculated tensor H (not multiplied by g_n/S) -0.220079E-10 -0.196631E-10 0.447800E-10 a.u. principal values 1H A-tensor (includes factor g_n/S) a11 a22 a33 -0.161768E+01 -0.144532E+01 0.329152E+01 MHz -0.539599E+00 -0.482107E+00 0.109793E+01 10-4 cm-1 Isotropic value 1H A-tensor: 0.761740E-01 MHz ------------------------------------------------ isotope = 1H nuclear spin I = 0.5 magnetic moment mu = 2.7928473 g_n = mu/I = 5.5856947 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 25 H Input number 25 xyznuc(Angstrom) = 1.1782 1.1259 4.0383 ==== calculated tensor (a.u.) H X Y Z X -0.195638E-10 0.323234E-11 0.111580E-10 Y 0.323234E-11 -0.216663E-10 0.100196E-10 Z 0.111580E-10 0.100196E-10 0.260617E-12 ===== principal axes A-tensor H 11 22 33 X -0.437681 -0.816124 0.377330 Y -0.762858 0.559186 0.324588 Z 0.475902 0.145783 0.867332 principal values calculated tensor H (not multiplied by g_n/S) -0.260624E-10 -0.237716E-10 0.886459E-11 a.u. principal values 1H A-tensor (includes factor g_n/S) a11 a22 a33 -0.191569E+01 -0.174732E+01 0.651584E+00 MHz -0.639007E+00 -0.582842E+00 0.217345E+00 10-4 cm-1 Isotropic value 1H A-tensor: -1.00381 MHz ------------------------------------------------ isotope = 1H nuclear spin I = 0.5 magnetic moment mu = 2.7928473 g_n = mu/I = 5.5856947 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 26 H Input number 26 xyznuc(Angstrom) = 2.0637 1.2091 2.4694 ==== calculated tensor (a.u.) H X Y Z X -0.131328E-10 0.882172E-11 0.272811E-10 Y 0.882172E-11 -0.223623E-10 0.159680E-10 Z 0.272811E-10 0.159680E-10 0.293836E-10 ===== principal axes A-tensor H 11 22 33 X 0.603856 0.672735 0.427534 Y -0.794327 0.552526 0.252507 Z -0.066353 -0.492080 0.868018 principal values calculated tensor H (not multiplied by g_n/S) -0.277348E-10 -0.258425E-10 0.474658E-10 a.u. principal values 1H A-tensor (includes factor g_n/S) a11 a22 a33 -0.203863E+01 -0.189953E+01 0.348894E+01 MHz -0.680013E+00 -0.633616E+00 0.116378E+01 10-4 cm-1 Isotropic value 1H A-tensor: -0.149741 MHz ------------------------------------------------ isotope = 1H nuclear spin I = 0.5 magnetic moment mu = 2.7928473 g_n = mu/I = 5.5856947 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 27 H Input number 27 xyznuc(Angstrom) = 0.7503 0.6614 -6.7701 ==== calculated tensor (a.u.) H X Y Z X -0.354947E-11 0.492077E-13 -0.533380E-12 Y 0.492077E-13 -0.356550E-11 -0.353072E-12 Z -0.533380E-12 -0.353072E-12 0.535695E-11 ===== principal axes A-tensor H 11 22 33 X 0.718177 0.693299 -0.059645 Y -0.695691 0.717249 -0.039595 Z 0.015329 0.069930 0.997434 principal values calculated tensor H (not multiplied by g_n/S) -0.360852E-11 -0.355236E-11 0.540286E-11 a.u. principal values 1H A-tensor (includes factor g_n/S) a11 a22 a33 -0.265242E+00 -0.261114E+00 0.397133E+00 MHz -0.884750E-01 -0.870981E-01 0.132469E+00 10-4 cm-1 Isotropic value 1H A-tensor: -0.430739E-01 MHz ------------------------------------------------ isotope = 1H nuclear spin I = 0.5 magnetic moment mu = 2.7928473 g_n = mu/I = 5.5856947 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 28 H Input number 28 xyznuc(Angstrom) = -0.9891 0.3294 -6.7514 ==== calculated tensor (a.u.) H X Y Z X -0.816596E-11 0.163817E-12 0.131831E-11 Y 0.163817E-12 -0.834248E-11 -0.529745E-12 Z 0.131831E-11 -0.529745E-12 0.114486E-12 ===== principal axes A-tensor H 11 22 33 X 0.692491 -0.705298 0.151691 Y -0.706196 -0.705695 -0.057292 Z -0.147455 0.067450 0.986766 principal values calculated tensor H (not multiplied by g_n/S) -0.861373E-11 -0.812812E-11 0.347900E-12 a.u. principal values 1H A-tensor (includes factor g_n/S) a11 a22 a33 -0.633145E+00 -0.597451E+00 0.255721E-01 MHz -0.211195E+00 -0.199288E+00 0.852995E-02 10-4 cm-1 Isotropic value 1H A-tensor: -0.401675 MHz ------------------------------------------------ isotope = 1H nuclear spin I = 0.5 magnetic moment mu = 2.7928473 g_n = mu/I = 5.5856947 quadrupole moment Q = 0.00000 e 10-24 cm2 ------------------------------------------------ Atom 29 H Input number 29 xyznuc(Angstrom) = 0.1521 -1.0052 -6.7485 ==== calculated tensor (a.u.) H X Y Z X -0.828235E-11 0.219617E-12 -0.122386E-12 Y 0.219617E-12 -0.832890E-11 0.115278E-11 Z -0.122386E-12 0.115278E-11 0.211089E-12 ===== principal axes A-tensor H 11 22 33 X 0.551935 -0.833819 -0.010699 Y -0.825886 -0.548367 0.131174 Z 0.115242 0.063564 0.991302 principal values calculated tensor H (not multiplied by g_n/S) -0.863653E-11 -0.812859E-11 0.364952E-12 a.u. principal values 1H A-tensor (includes factor g_n/S) a11 a22 a33 -0.634821E+00 -0.597485E+00 0.268255E-01 MHz -0.211754E+00 -0.199300E+00 0.894801E-02 10-4 cm-1 Isotropic value 1H A-tensor: -0.401827 MHz All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000005033418 Orthogonalized Fragments: 0.00069697745842 SCF: 0.00095096241291 ========================== Electron Density at Nuclei ========================== The electron density is calculated at points on a small sphere around the center of a nucleus. The printed electron density is the average electron density on these points. The radius of the sphere is the printed approximate finite nuclear radius. Note: ZORA-4 density is used, which includes small component density Atom Nuclear Radius (Angstrom) Electron Density (a.u.) ---- ------------------------- ----------------------- 1) Ru 0.0000577858 89188.62529 2) Cl 0.0000426624 3311.12096 3) Cl 0.0000426624 3311.07807 4) Cl 0.0000426624 3311.06367 5) Cl 0.0000426624 3311.07985 6) S 0.0000416234 2737.65655 7) O 0.0000345546 313.08967 8) N 0.0000333706 205.45359 9) C 0.0000320678 126.61359 10) C 0.0000320678 126.54466 11) C 0.0000320678 126.56146 12) C 0.0000320678 126.54964 13) C 0.0000320678 126.61221 14) C 0.0000320678 126.49428 15) C 0.0000320678 126.49331 16) H 0.0000181514 0.49476 17) H 0.0000181514 0.49716 18) C 0.0000320678 126.41556 19) H 0.0000181514 0.49702 20) H 0.0000181514 0.49530 21) H 0.0000181514 0.48159 22) H 0.0000181514 0.48763 23) H 0.0000181514 0.48201 24) H 0.0000181514 0.48179 25) H 0.0000181514 0.48768 26) H 0.0000181514 0.48210 27) H 0.0000181514 0.49298 28) H 0.0000181514 0.49051 29) H 0.0000181514 0.49056 ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 Ru 0.4352 8.2835 18.5268 16.6350 0.1195 2 Cl -0.4125 5.9614 11.4140 0.0297 0.0074 3 Cl -0.4493 5.9639 11.4480 0.0300 0.0073 4 Cl -0.4655 5.9661 11.4619 0.0302 0.0072 5 Cl -0.4482 5.9638 11.4471 0.0300 0.0073 6 S 0.7971 5.5607 9.0222 0.5358 0.0842 7 O -0.6223 3.8533 4.7140 0.0497 0.0053 8 N -0.2790 3.5288 3.6623 0.0818 0.0061 9 C 0.2422 3.0366 2.6288 0.0859 0.0066 10 C 0.0563 3.0642 2.8139 0.0605 0.0049 11 C -0.0056 3.1521 2.7607 0.0868 0.0060 12 C 0.0521 3.0638 2.8183 0.0608 0.0049 13 C 0.2471 3.0344 2.6259 0.0860 0.0066 14 C 0.4370 2.9550 2.5683 0.0379 0.0018 15 C 0.4373 2.9563 2.5666 0.0379 0.0018 16 H -0.0216 0.9344 0.0819 0.0052 0.0000 17 H -0.0937 1.0145 0.0741 0.0050 0.0000 18 C 0.5329 2.8664 2.5544 0.0440 0.0022 19 H -0.0935 1.0140 0.0745 0.0050 0.0000 20 H -0.0251 0.9382 0.0816 0.0052 0.0000 21 H -0.1245 1.0350 0.0839 0.0056 0.0000 22 H -0.1775 1.0961 0.0759 0.0055 0.0000 23 H -0.1134 1.0274 0.0805 0.0055 0.0000 24 H -0.1260 1.0371 0.0834 0.0056 0.0000 25 H -0.1777 1.0961 0.0761 0.0055 0.0000 26 H -0.1144 1.0289 0.0800 0.0055 0.0000 27 H -0.1996 1.1177 0.0765 0.0054 0.0000 28 H -0.1435 1.0607 0.0774 0.0054 0.0000 29 H -0.1443 1.0615 0.0774 0.0054 0.0000 Populations of individual BAS functions ---------------------------------------- 1 Ru 0.0060 0.2131 1.9697 -0.2586 2.0683 1.8667 -0.0316 1.4655 0.6918 0.2842 -0.0095 0.0180 0.5395 0.5395 0.5395 1.4355 1.4355 1.4354 1.1399 1.1399 1.1404 0.8715 0.8715 0.8715 0.8189 0.8187 0.8204 1.0671 1.0670 1.0585 0.1970 0.1969 0.1990 0.1681 0.2563 0.2616 0.1681 0.2616 0.1677 0.7858 1.1875 1.1998 0.7858 1.1999 0.7853 0.3898 0.5816 0.5796 0.3899 0.5797 0.3902 0.2095 0.5448 0.8724 0.2089 0.8712 0.1764 0.3112 0.5259 0.8315 0.3076 0.8335 0.2847 0.0285 0.1330 0.1605 0.0301 0.1602 0.0068 0.1611 0.1597 0.0031 0.0315 0.0059 0.0088 0.0059 0.0010 -0.0015 0.0314 0.0085 -0.0011 0.0291 2 Cl 0.5859 1.3697 1.7530 0.2260 0.7287 0.7335 0.7343 1.2745 1.2680 1.2671 0.5639 1.0647 0.3982 0.2112 0.2679 0.2763 1.0051 1.1301 1.1534 0.3507 0.4922 0.5210 0.0227 0.0073 0.0104 -0.0056 0.0008 -0.0059 0.0184 0.0135 0.0134 -0.0080 0.0003 -0.0081 -0.0090 -0.0024 -0.0024 -0.0083 3 Cl 0.5859 1.3697 1.7521 0.2271 0.7336 0.7291 0.7339 1.2678 1.2740 1.2676 0.5658 1.0527 0.4105 0.2698 0.2156 0.2733 1.1316 1.0152 1.1390 0.5038 0.3638 0.5298 -0.0070 0.0073 0.0009 0.0211 0.0110 -0.0035 -0.0104 -0.0083 -0.0044 0.0127 0.0004 -0.0003 0.0170 0.0114 -0.0064 -0.0043 4 Cl 0.5859 1.3697 1.7522 0.2267 0.7293 0.7336 0.7338 1.2737 1.2680 1.2678 0.5680 1.0460 0.4175 0.2185 0.2688 0.2727 1.0211 1.1328 1.1300 0.3709 0.5041 0.5370 0.0202 0.0072 0.0115 -0.0068 0.0012 -0.0030 0.0163 0.0120 0.0105 -0.0082 0.0003 -0.0060 -0.0101 -0.0044 0.0003 -0.0034 5 Cl 0.5859 1.3697 1.7521 0.2271 0.7336 0.7290 0.7340 1.2678 1.2740 1.2676 0.5661 1.0522 0.4107 0.2700 0.2154 0.2726 1.1319 1.0143 1.1413 0.5049 0.3637 0.5269 -0.0070 0.0073 0.0009 0.0212 0.0110 -0.0034 -0.0104 -0.0084 -0.0045 0.0128 0.0004 -0.0004 0.0171 0.0116 -0.0065 -0.0044 6 S 0.5343 1.4262 1.5659 0.4651 0.7921 0.7924 0.7976 1.2095 1.2092 1.2036 0.1843 1.1682 0.2168 0.3419 0.3473 0.4287 0.6182 0.8184 0.8611 -0.1075 -0.2716 -0.0189 0.0708 0.1713 0.1108 0.0409 0.0646 0.0775 0.0089 0.0181 0.0157 0.0024 0.0160 0.0172 0.0034 0.0036 0.0044 -0.0053 7 O 0.6332 1.3470 -0.0094 1.0231 0.8595 0.2417 0.2846 0.2761 0.8107 0.9049 0.8753 0.3299 0.5316 0.4591 0.0221 0.0120 0.0147 -0.0055 0.0039 0.0027 0.0126 0.0094 0.0078 -0.0073 0.0009 -0.0032 -0.0093 -0.0041 0.0008 -0.0024 8 N 0.5279 1.4681 -0.0487 0.9590 0.6225 0.1584 0.1567 0.1928 0.8036 0.7841 0.8858 0.1558 0.2185 0.3066 0.0132 0.0120 0.0227 0.0057 0.0203 0.0080 0.0004 0.0013 0.0012 -0.0007 0.0009 0.0025 -0.0023 -0.0007 0.0027 0.0008 9 C 0.4808 1.5288 0.2049 0.8875 -0.0654 -0.0059 0.0084 -0.0619 0.7050 0.6945 0.7726 0.1630 0.1517 0.2016 0.0049 0.0110 0.0229 -0.0016 0.0205 0.0282 -0.0022 0.0015 -0.0013 0.0001 0.0009 0.0042 -0.0038 -0.0025 0.0044 0.0052 10 C 0.4803 1.5287 0.2596 0.8574 -0.0617 0.0310 0.0659 -0.0932 0.7487 0.7371 0.8011 0.1684 0.1596 0.1955 0.0019 0.0076 0.0161 -0.0042 0.0142 0.0248 -0.0022 0.0009 -0.0018 -0.0004 0.0006 0.0042 -0.0038 -0.0028 0.0045 0.0057 11 C 0.4801 1.5293 0.3538 0.8491 -0.0602 0.0012 0.0503 -0.0249 0.7474 0.7194 0.7630 0.1660 0.1548 0.1836 0.0085 0.0106 0.0207 0.0009 0.0189 0.0272 -0.0007 0.0011 -0.0012 -0.0004 0.0007 0.0032 -0.0026 -0.0025 0.0033 0.0051 12 C 0.4803 1.5288 0.2571 0.8596 -0.0620 0.0329 0.0690 -0.0915 0.7483 0.7364 0.7998 0.1682 0.1595 0.1956 0.0021 0.0077 0.0160 -0.0040 0.0142 0.0248 -0.0022 0.0009 -0.0018 -0.0004 0.0006 0.0042 -0.0038 -0.0028 0.0045 0.0056 13 C 0.4809 1.5287 0.2029 0.8873 -0.0654 -0.0052 0.0068 -0.0659 0.7054 0.6942 0.7741 0.1634 0.1519 0.2012 0.0051 0.0110 0.0228 -0.0014 0.0205 0.0282 -0.0021 0.0015 -0.0014 0.0001 0.0009 0.0042 -0.0037 -0.0025 0.0043 0.0052 14 C 0.4809 1.5292 0.1237 0.8880 -0.0667 -0.1097 -0.0905 -0.1763 0.8162 0.7753 0.8281 0.1805 0.1669 0.1778 0.0044 0.0095 0.0058 0.0062 0.0053 0.0068 -0.0005 -0.0002 0.0002 0.0017 0.0002 -0.0006 0.0018 0.0005 -0.0011 -0.0001 15 C 0.4808 1.5292 0.1256 0.8872 -0.0666 -0.1059 -0.0975 -0.1764 0.8062 0.7879 0.8272 0.1771 0.1704 0.1775 0.0045 0.0095 0.0063 0.0059 0.0051 0.0066 -0.0002 0.0001 0.0004 0.0013 0.0002 -0.0006 0.0014 0.0002 -0.0010 -0.0001 18 C 0.4812 1.5305 0.0082 0.9199 -0.0733 -0.1464 -0.1452 -0.1287 0.8239 0.8232 0.7914 0.1826 0.1823 0.1715 0.0035 0.0059 0.0093 0.0035 0.0093 0.0125 -0.0006 -0.0001 -0.0017 -0.0002 0.0002 0.0014 -0.0006 -0.0017 0.0014 0.0042 16 H -0.1250 0.7416 0.3179 0.0266 0.0253 0.0301 0.0020 0.0010 0.0012 -0.0002 0.0011 0.0002 17 H -0.0586 0.7680 0.3051 0.0271 0.0257 0.0213 0.0027 0.0009 0.0010 0.0005 0.0009 -0.0010 19 H -0.0746 0.7871 0.3015 0.0272 0.0259 0.0215 0.0028 0.0009 0.0010 0.0005 0.0008 -0.0010 20 H -0.1296 0.7518 0.3160 0.0265 0.0254 0.0297 0.0019 0.0010 0.0012 -0.0001 0.0011 0.0002 21 H 0.0450 0.7064 0.2837 0.0267 0.0283 0.0289 -0.0003 0.0011 0.0006 0.0076 0.0013 -0.0046 22 H 0.0926 0.7290 0.2745 0.0228 0.0234 0.0297 -0.0059 0.0001 0.0020 -0.0042 0.0019 0.0116 23 H 0.0323 0.7087 0.2864 0.0284 0.0222 0.0299 0.0089 0.0016 0.0013 -0.0045 0.0004 -0.0022 24 H 0.0525 0.7004 0.2841 0.0251 0.0299 0.0283 -0.0016 0.0013 0.0004 0.0089 0.0014 -0.0048 25 H 0.0937 0.7277 0.2747 0.0228 0.0236 0.0297 -0.0057 0.0001 0.0020 -0.0042 0.0019 0.0114 26 H 0.0376 0.7044 0.2869 0.0274 0.0228 0.0297 0.0089 0.0016 0.0013 -0.0046 0.0004 -0.0021 27 H 0.0987 0.7447 0.2743 0.0288 0.0272 0.0205 0.0035 0.0009 0.0010 0.0012 0.0008 -0.0021 28 H 0.0241 0.7557 0.2808 0.0312 0.0239 0.0223 0.0083 0.0015 0.0014 -0.0037 0.0003 -0.0024 29 H 0.0252 0.7556 0.2807 0.0235 0.0316 0.0223 -0.0049 0.0017 0.0002 0.0093 0.0015 -0.0025 Gross Charges per Atom (Z minus electrons) ========================================== 0.4352 -0.4125 -0.4493 -0.4655 -0.4482 0.7971 -0.6223 -0.2790 0.2422 0.0563 -0.0056 0.0521 0.2471 0.4370 0.4373 -0.0216 -0.0937 0.5329 -0.0935 -0.0251 -0.1245 -0.1775 -0.1134 -0.1260 -0.1777 -0.1144 -0.1996 -0.1435 -0.1443 Net Total: -1.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 42.7317 2 : 0.1980 17.3123 3 : 0.1675 -0.0372 17.3682 4 : 0.1621 -0.0074 -0.0329 17.3867 5 : 0.1679 -0.0336 -0.0075 -0.0364 17.3652 6 : 0.2197 -0.0045 -0.0046 -0.0033 -0.0050 14.1187 7 : -0.0318 -0.0150 -0.0007 0.0004 -0.0007 0.4878 8.2739 8 : 0.0919 -0.0111 -0.0075 -0.0049 -0.0079 -0.0222 0.0016 6.5303 9 : -0.0395 -0.0047 -0.0067 0.0013 0.0016 -0.0007 0.0002 0.4431 4.5233 10 : 0.0034 -0.0010 -0.0013 -0.0001 -0.0000 -0.0007 0.0001 -0.0309 0.5280 4.6700 11 : 0.0029 -0.0003 -0.0003 -0.0003 -0.0003 -0.0001 0.0000 -0.0076 -0.0684 0.5161 4.9136 12 : 0.0043 0.0001 -0.0000 -0.0012 -0.0012 -0.0005 0.0000 -0.0320 -0.0223 -0.0896 0.5230 4.6604 13 : -0.0433 0.0021 0.0016 -0.0087 -0.0074 -0.0012 0.0003 0.4466 -0.0552 -0.0230 -0.0704 0.5336 4.5165 14 : -0.0220 -0.0001 -0.0056 -0.0159 0.0008 0.2956 -0.0458 0.0013 0.0003 0.0001 0.0000 0.0001 0.0003 4.3088 15 : -0.0215 -0.0004 0.0007 -0.0151 -0.0020 0.2873 -0.0440 0.0014 0.0001 0.0001 0.0000 0.0000 0.0001 -0.0481 4.3099 16 : -0.0059 0.0126 0.0066 0.0004 0.0005 0.0008 -0.0001 -0.0546 0.4929 -0.0336 -0.0023 -0.0024 -0.0009 -0.0001 0.0001 0.6099 17 : -0.0017 0.0008 0.0005 0.0000 0.0001 -0.0000 0.0000 -0.0029 -0.0233 0.4602 -0.0489 0.0010 -0.0036 0.0000 0.0000 -0.0002 0.7217 18 : 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0007 -0.0019 -0.0294 0.4321 -0.0252 -0.0005 0.0000 0.0000 -0.0006 -0.0032 3.9619 19 : -0.0010 0.0001 0.0001 0.0005 0.0006 -0.0000 0.0000 -0.0027 -0.0037 0.0019 -0.0448 0.4555 -0.0205 0.0000 0.0000 -0.0008 -0.0014 -0.0090 0.7216 20 : -0.0025 0.0011 0.0008 0.0059 0.0082 0.0005 -0.0000 -0.0546 -0.0008 -0.0034 -0.0024 -0.0355 0.4931 0.0000 0.0002 -0.0001 -0.0009 -0.0006 -0.0006 0.6177 21 : -0.0070 -0.0002 0.0074 0.0014 0.0001 -0.0388 -0.0060 0.0007 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.4104 -0.0015 -0.0001 0.0000 0.0000 0.0000 0.0000 0.8633 22 : 0.0043 0.0002 0.0034 -0.0007 -0.0001 -0.0351 -0.0059 -0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.3597 -0.0170 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0563 0.9975 23 : -0.0041 0.0006 -0.0040 0.0161 0.0006 -0.0082 0.0101 -0.0007 -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.3481 -0.0072 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0457 -0.0773 0.8882 24 : -0.0084 -0.0004 0.0001 0.0014 0.0049 -0.0366 -0.0061 0.0006 0.0001 0.0000 0.0000 0.0000 0.0003 -0.0018 0.4090 0.0000 0.0000 0.0000 -0.0000 -0.0002 -0.0046 0.0013 -0.0001 0.8683 25 : 0.0038 0.0001 -0.0000 -0.0011 0.0043 -0.0377 -0.0061 -0.0003 -0.0001 -0.0000 -0.0000 -0.0000 -0.0001 -0.0160 0.3633 -0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0013 0.0026 0.0010 -0.0560 0.9962 26 : -0.0043 0.0006 0.0007 0.0173 -0.0044 -0.0083 0.0101 -0.0005 0.0000 -0.0000 -0.0000 -0.0001 -0.0001 -0.0073 0.3474 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0012 -0.0039 -0.0459 -0.0776 0.8896 27 : -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0011 -0.0039 0.0043 -0.0524 -0.0207 -0.0020 0.0000 0.0000 -0.0003 -0.0014 0.3770 0.0014 -0.0004 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9902 28 : 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0008 -0.0010 -0.0135 -0.0420 0.0003 -0.0023 0.0000 0.0000 -0.0002 -0.0016 0.3839 -0.0018 -0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0465 0.9301 29 : 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0009 -0.0010 -0.0138 -0.0417 0.0002 -0.0023 0.0000 0.0000 -0.0002 -0.0017 0.3834 -0.0019 -0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0467 -0.0628 0.9321 ================================================= H I R S H F E L D C H A R G E A N A L Y S I S ================================================= For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments) (nuclear charges are included, electrons are counted negative) The fragments and their ordering are defined in the early G E O M E T R Y output section. If you use single-atom fragments, this usually implies that all atoms of the same chemical type are grouped together. This may not be the order in which you listed them in the input file! 1 Ru 0.2763 2 Cl -0.3313 3 Cl -0.3198 4 Cl -0.3197 5 Cl -0.3201 6 S 0.3537 7 O -0.3504 8 N -0.0877 9 C 0.0222 10 C -0.0647 11 C 0.0171 12 C -0.0654 13 C 0.0217 14 C -0.1484 15 C -0.1483 16 C -0.1249 17 H 0.0383 18 H 0.0531 19 H 0.0511 20 H 0.0373 21 H 0.0453 22 H 0.0448 23 H 0.0406 24 H 0.0459 25 H 0.0450 26 H 0.0410 27 H 0.0469 28 H 0.0503 29 H 0.0500 Sum of these charges (accuracy NumInt/Tails) = -1.00001143 ============================= V O R O N O I C H A R G E S ============================= For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell, i.e. the region of space that is closer to that atom than to any other atom. (cf. Wigner-Seitz cells in crystals) Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated separately to give the numbers of electrons (negative charge) in these regions. The net total charge in the cell (including the nuclear charge) is also given. Values are provided for a) the Initial (sum-of-fragments) density b) the Orthogonalized-Fragments density c) the SCF density d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell Atom Initial OrthFrag SCF Sphere RestCell NetTotal Sphere RestCell NetTotal Sphere RestCell NetTotal VDD ----- ------------------------ ------------------------ ------------------------ ----- 1 Ru -35.139 -7.980 0.882 -35.395 -7.872 0.733 -35.073 -7.750 1.177 0.295 2 Cl -11.225 -5.845 -0.070 -11.286 -5.779 -0.065 -11.234 -6.203 -0.436 -0.367 3 Cl -11.225 -5.805 -0.030 -11.290 -5.733 -0.023 -11.234 -6.166 -0.400 -0.370 4 Cl -11.225 -5.767 0.008 -11.291 -5.700 0.008 -11.234 -6.133 -0.368 -0.375 5 Cl -11.225 -5.805 -0.030 -11.290 -5.733 -0.022 -11.234 -6.166 -0.400 -0.370 6 S -9.922 -5.085 0.994 -10.009 -5.275 0.716 -9.896 -4.761 1.343 0.349 7 O -3.849 -4.678 -0.526 -4.059 -4.322 -0.381 -3.908 -5.005 -0.913 -0.387 8 N -2.879 -4.432 -0.310 -3.245 -4.015 -0.260 -2.927 -4.468 -0.395 -0.085 9 C -2.168 -3.251 0.581 -2.309 -3.243 0.448 -2.195 -3.180 0.625 0.044 10 C -2.168 -3.276 0.556 -2.316 -3.272 0.412 -2.199 -3.334 0.467 -0.089 11 C -2.168 -3.739 0.093 -2.325 -3.612 0.063 -2.194 -3.726 0.080 -0.013 12 C -2.168 -3.278 0.555 -2.316 -3.273 0.411 -2.199 -3.334 0.468 -0.087 13 C -2.168 -3.251 0.580 -2.309 -3.243 0.448 -2.195 -3.181 0.624 0.043 14 C -2.165 -2.485 1.350 -2.297 -2.714 0.989 -2.196 -2.580 1.224 -0.126 15 C -2.165 -2.485 1.349 -2.297 -2.714 0.989 -2.196 -2.580 1.223 -0.126 16 H -0.079 -1.586 -0.664 -0.104 -1.408 -0.513 -0.118 -1.481 -0.599 0.065 17 H -0.078 -1.489 -0.567 -0.100 -1.325 -0.425 -0.119 -1.380 -0.499 0.068 18 C -2.167 -2.324 1.509 -2.306 -2.600 1.094 -2.197 -2.407 1.396 -0.113 19 H -0.078 -1.481 -0.559 -0.101 -1.322 -0.422 -0.119 -1.379 -0.498 0.061 20 H -0.079 -1.586 -0.664 -0.104 -1.409 -0.513 -0.118 -1.481 -0.600 0.065 21 H -0.078 -1.519 -0.598 -0.103 -1.344 -0.447 -0.116 -1.416 -0.532 0.066 22 H -0.078 -1.455 -0.533 -0.102 -1.287 -0.388 -0.118 -1.368 -0.486 0.047 23 H -0.078 -1.522 -0.601 -0.103 -1.335 -0.438 -0.116 -1.424 -0.540 0.060 24 H -0.078 -1.518 -0.596 -0.103 -1.343 -0.446 -0.116 -1.413 -0.529 0.067 25 H -0.078 -1.456 -0.534 -0.102 -1.287 -0.389 -0.118 -1.368 -0.486 0.048 26 H -0.078 -1.521 -0.599 -0.103 -1.334 -0.437 -0.116 -1.423 -0.539 0.060 27 H -0.078 -1.443 -0.522 -0.102 -1.278 -0.380 -0.119 -1.351 -0.471 0.051 28 H -0.078 -1.448 -0.526 -0.100 -1.281 -0.382 -0.118 -1.350 -0.468 0.058 29 H -0.078 -1.448 -0.526 -0.100 -1.281 -0.381 -0.118 -1.350 -0.468 0.057 --------------------------------------------------------------------------------------------------- Total NetCharge: -0.000 -0.000 -1.000 -1.000 (accuracy NumInt/Tails) Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very well. This is caused by the fact that chemically different atoms are not treated in accordance with their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.) However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency. ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local. Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge. This is generally useful and necessary only for small symmetrical molecules, when there are not enough degrees of freedom to reconstruct the multipoles. Since the atomic multipoles are reconstructed up to level X, the molecular multipoles are represented also up to level X. The recommended level is to reconstruct up to quadrupole : -> MDC-q charges. See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. ------------------------------------------------------------- Atomic electronic multipole moments from SCF equations (a.u.) ------------------------------------------------------------- atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 Ru 1.176201 -0.010025 0.003024 -0.470042 -0.176044 0.023607 0.018146 -0.197277 -0.008021 0.373321 2 Cl -0.434518 0.080477 -0.052593 -0.008392 0.374833 -0.066057 -0.085407 -0.512493 0.157991 0.137660 3 Cl -0.437249 -0.019253 0.094445 0.005142 -0.546692 0.018825 0.260788 0.258458 -0.151773 0.288233 4 Cl -0.433153 -0.105139 0.048941 0.027380 0.122397 -0.054197 0.094089 -0.438478 -0.168814 0.316081 5 Cl -0.437220 0.055090 -0.098354 0.004592 -0.547635 0.010459 -0.032393 0.255045 0.135067 0.292591 6 S 1.296943 -0.114463 -0.002065 0.970552 0.692000 -0.007857 -0.127281 0.380514 0.014030 -1.072514 7 O -0.925115 -0.087071 0.002965 0.151691 0.538737 -0.022413 -0.310935 -0.196979 0.016799 -0.341758 8 N -0.420468 -0.001764 0.003103 -0.741671 0.326473 0.553527 -0.000134 0.068326 0.001291 -0.394800 9 C 0.143399 0.007649 0.008338 0.000966 -0.048732 0.422801 0.010944 -0.244700 0.007074 0.293432 10 C 0.042629 -0.036303 -0.029415 -0.013570 -0.131728 0.499149 0.006533 -0.366122 0.006531 0.497850 11 C 0.038668 -0.003697 -0.002530 -0.023033 -0.143345 0.387207 0.004091 -0.325760 0.005149 0.469105 12 C 0.042336 0.034325 0.030619 -0.008606 -0.131524 0.507597 -0.007856 -0.368862 -0.005425 0.500386 13 C 0.142384 -0.008071 -0.005547 -0.000341 -0.045869 0.420862 -0.008737 -0.242402 -0.007651 0.288271 14 C -0.024168 0.178359 -0.305740 0.204176 0.143187 0.138739 -0.105733 -0.080960 0.142408 -0.062227 15 C -0.024554 0.210746 0.281684 0.209104 0.098991 -0.151766 -0.122750 -0.028713 -0.128536 -0.070278 16 H -0.084968 -0.006487 -0.007022 -0.073231 0.058554 0.143831 -0.035201 -0.007809 -0.033486 -0.050745 17 H -0.061553 -0.018925 -0.015740 -0.005907 0.019974 0.125255 0.053185 -0.039016 0.045574 0.019042 18 C 0.213712 -0.006835 -0.005625 -0.055763 0.007081 0.038881 -0.006396 -0.010575 -0.005097 0.003494 19 H -0.062968 0.017871 0.015609 -0.006129 0.017068 0.128317 -0.052238 -0.043104 -0.044451 0.026036 20 H -0.086420 0.006598 0.005774 -0.073471 0.059276 0.141686 0.037550 -0.007189 0.031192 -0.052087 21 H -0.076342 0.016471 -0.019425 0.061508 0.025426 0.086071 -0.007601 0.142237 0.016887 -0.167663 22 H -0.071497 0.003385 -0.008363 0.016382 -0.111374 0.006841 0.011842 -0.083559 0.032993 0.194932 23 H -0.086445 0.005947 -0.035231 0.059230 0.175220 -0.007558 -0.060954 -0.043846 0.025547 -0.131374 24 H -0.075314 0.015820 0.017078 0.060921 0.003629 -0.079307 -0.009376 0.168031 -0.010618 -0.171660 25 H -0.071584 0.004638 0.007675 0.016713 -0.112706 -0.005518 0.010749 -0.079721 -0.038330 0.192427 26 H -0.085852 0.010806 0.033072 0.059141 0.174098 -0.004520 -0.066795 -0.045321 -0.018082 -0.128777 27 H -0.068144 0.007185 0.006306 0.002849 0.043020 0.095395 -0.044960 -0.001952 -0.038226 -0.041068 28 H -0.064182 -0.009839 0.001711 -0.000207 0.143245 -0.055585 0.060256 -0.079292 -0.026888 -0.063953 29 H -0.064560 0.000014 -0.009814 -0.000216 -0.099144 -0.030143 -0.017228 0.163537 0.063324 -0.064392 --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges. These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular). Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 Ru 1.176201 0.785544 0.838590 2 Cl -0.434518 -0.425763 -0.443986 3 Cl -0.437249 -0.417071 -0.474857 4 Cl -0.433153 -0.427510 -0.476642 5 Cl -0.437220 -0.428989 -0.487039 6 S 1.296943 0.814239 1.020481 7 O -0.925115 -0.696086 -0.717024 8 N -0.420468 -0.470076 -0.338159 9 C 0.143399 0.215371 0.157439 10 C 0.042629 0.059907 -0.080713 11 C 0.038668 0.030480 0.022052 12 C 0.042336 0.058921 -0.059284 13 C 0.142384 0.214910 0.161641 14 C -0.024168 -0.110793 -0.480868 15 C -0.024554 -0.107879 -0.513546 16 H -0.084968 -0.080212 -0.019791 17 H -0.061553 -0.026223 0.045420 18 C 0.213712 0.170729 0.130822 19 H -0.062968 -0.029051 0.044260 20 H -0.086420 -0.082637 -0.020363 21 H -0.076342 -0.015319 0.116822 22 H -0.071497 0.103924 0.169355 23 H -0.086445 -0.049991 0.073082 24 H -0.075314 -0.010799 0.120847 25 H -0.071584 0.105062 0.173521 26 H -0.085852 -0.038452 0.105891 27 H -0.068144 -0.053832 -0.039382 28 H -0.064182 -0.042858 -0.012576 29 H -0.064560 -0.045544 -0.015992 ------------------------------------------------ Average absolute deviations in atomic multipoles ------------------------------------------------ Stated here are the average differences between the atomic multipoles and the reconstructed atomic multipoles (from the distributed charges). If these values are not zero, this means there are not enough degrees of freedom, to be able to reconstruct the atomic multipoles. (This usually happens only for small and/or highly symmetric molecules). If this is the case, one could add dummy atoms as extra point charges (and setting INCDUM in MDC-block to 1). Level: MDC-d MDC-q --------------------------------------------------------- Charge (a.u.) 0.0000 0.0000 Dipole (Debye) 0.0000 0.0000 Quad. (a.u.) 0.2080 0.0000 --------------------------------------- Represented molecular multipole moments --------------------------------------- Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density. Note that the atomic charges represent the latter, NOT the ones from the Exact density. Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.) x y z xx xy xz yy yz zz ------------------------------------------------------------------------------------------------------------------------ MDC-m -1.0000 2.8126 -0.1208 -4.1556 -1.7833 -1.8465 9.6866 3.6025 -0.1802 -1.8192 MDC-d -1.0000 3.3909 -0.2152 -3.2157 -14.9802 -0.0618 13.9720 -9.4440 -0.0441 24.4242 MDC-q -1.0000 3.3909 -0.2152 -3.2157 -14.4838 1.6941 13.9798 -10.0571 -0.4808 24.5409 Fit.Dens. -1.0000 3.3909 -0.2152 -3.2157 -14.4838 3.3261 13.7129 -10.0571 -0.4725 24.5409 ============= Dipole Moment *** (Debye) *** ============= Vector : 3.41919524 -0.21680848 -3.29662074 Magnitude: 4.75453576 This molecular dipole moment is calculated with analytic integration ************************************************************************************ Since the molecule is NOT NEUTRAL, the dipole moment depends on the choice of origin ************************************************************************************ ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -14.84860973 5.00595021 13.55320565 -10.39571956 -0.46945515 25.24432930 This molecular quadrupole moment is calculated with analytic integration 1 =========================== B O N D I N G E N E R G Y *** (decomposition) *** =========================== *** IMPORTANT NOTE *** The bond energy is computed as an energy difference between molecule and fragments. In particular when the fragments are single atoms, they are usually computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually does NOT represent the true atomic groundstate. To obtain the 'real' bond energy, (atomic) correction terms must be applied for the true (multiplet) fragment ground state. See ref: E.J.Baerends, V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481 General theoretical background on the bond energy decomposition scheme used here (Morokuma-Ziegler) can be found in the review paper: F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, 1-86. Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make the direct connection to that paper, where detailed explanations can be found on the meaning of the various terms. The Spin-Orbit term is calculated as the expectation value of the spin-orbit operator summed over all occupied spinors. hartree eV kcal/mol kJ/mol -------------------- ----------- ---------- ----------- pauli hf: 1.586334250053355 43.1664 995.44 4164.92 elstat hf: -2.873847052947042 -78.2014 -1803.37 -7545.28 Pauli Repulsion Kinetic (Delta T^0): 61.354835680061534 1669.5500 38500.74 161087.10 Delta V^Pauli Coulomb: -32.373208542192550 -880.9198 -20314.50 -84995.85 Delta V^Pauli Hybrid-X: -5.218689765518747 -142.0078 -3274.78 -13701.67 Delta V^Pauli Hybrid-C: -0.615390555879932 -16.7456 -386.16 -1615.71 Delta V^Pauli HF-Exchange: -1.287512802893687 -35.0350 -807.93 -3380.36 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 21.860034013576616 594.8418 13717.38 57393.51 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 21.860034013576616 594.8418 13717.38 57393.51 Electrostatic Interaction: -4.801239426514432 -130.6484 -3012.82 -12605.65 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 17.058794587062184 464.1934 10704.56 44787.86 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A: -22.489076506431562 -611.9589 -14112.11 -59045.06 (Hybrid part) HF exchange: -1.395455944227393 -37.9723 -875.66 -3663.77 Spin-Orbit: -1.017848771381333 -27.6971 -638.71 -2672.36 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -24.902381222040287 -677.6283 -15626.48 -65381.19 Alternative Decomposition Orb.Int. Kinetic: -52.191426723442817 -1420.2010 -32750.62 -137028.57 Coulomb: 28.531355008785937 776.3777 17903.70 74909.06 XC+HF: -0.224460736002087 -6.1079 -140.85 -589.32 XC only: 1.170995208225306 31.8644 734.81 3074.45 HF Orbital: -1.395455944227393 -37.9723 -875.66 -3663.77 Spin-Orbit: -1.017848771381333 -27.6971 -638.71 -2672.36 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -24.902381222040301 -677.6283 -15626.48 -65381.19 Residu (E=Steric+OrbInt+Res): -0.000210788130582 -0.0057 -0.13 -0.55 Total Bonding Energy: -7.843797423108684 -213.4406 -4922.06 -20593.89 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -4.801239426514432 -130.6484 -3012.82 -12605.65 Kinetic Energy: 9.163408956618717 249.3490 5750.13 24058.53 Coulomb (Steric+OrbInt) Energy: -3.842064321537197 -104.5479 -2410.93 -10087.34 XC Energy: -7.346053860294453 -199.8963 -4609.72 -19287.06 Spin-Orbit: -1.017848771381333 -27.6971 -638.71 -2672.36 -------------------- ----------- ---------- ----------- Total Bonding Energy: -7.843797423108699 -213.4406 -4922.06 -20593.89 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): 0.0040838965 2. Electrostatic (Fit correction): 0.0000000000 Scaled ZORA energy correction, not included in bonding energy (hartree): 0.0027700152 NOTE: This scaled ZORA energy correction should only be used to compare two calculations in which the only difference in the calculation is the electron configuration. Then the difference in energy of this term should be added to the difference in energy of the two electron configurations. This term should not be used otherwise. In practice it is useful only for core excitation energy calculations. ======================================================================= Electrostatic potential at the Nuclei due to electrons and other nuclei ======================================================================= Atom Potential ---- --------- 1) Ru 250.80564811 2) Cl 65.05948483 3) Cl 65.04892297 4) Cl 65.04303173 5) Cl 65.04919030 6) S 59.56278591 7) O 22.53947667 8) N 18.46014222 9) C 14.83276322 10) C 14.85520318 11) C 14.82711696 12) C 14.85426088 13) C 14.83137765 14) C 14.86584394 15) C 14.86538430 16) H 1.19791565 17) H 1.17449210 18) C 14.83969992 19) H 1.17390684 20) H 1.19528429 21) H 1.19365493 22) H 1.18707296 23) H 1.19070260 24) H 1.19334112 25) H 1.18675938 26) H 1.19025018 27) H 1.17173683 28) H 1.16826255 29) H 1.16818882 Mulliken charges used for AMS results%charges... ===================== CALCULATION RESULTS ===================== Energy (hartree) -7.84379742 -------------- Atomic charges -------------- Index Atom Charge 1 Ru 0.4352 2 Cl -0.4125 3 Cl -0.4493 4 Cl -0.4655 5 Cl -0.4482 6 S 0.7971 7 O -0.6223 8 N -0.2790 9 C 0.2422 10 C 0.0563 11 C -0.0056 12 C 0.0521 13 C 0.2471 14 C 0.4370 15 C 0.4373 16 H -0.0216 17 H -0.0937 18 C 0.5329 19 H -0.0935 20 H -0.0251 21 H -0.1245 22 H -0.1775 23 H -0.1134 24 H -0.1260 25 H -0.1777 26 H -0.1144 27 H -0.1996 28 H -0.1435 29 H -0.1443 Dipole moment vector (Debye): 3.41919524 -0.21680848 -3.29662074 magnitude (Debye): 4.75453576 AMS application finished. Exiting. NORMAL TERMINATION Total cpu time: 16958.88 Total system time: 96.11 Total elapsed time: 17057.68