1 2 3 ************************************************************************ 4 *************** Dalton - An Electronic Structure Program *************** 5 ************************************************************************ 6 7 This is output from DALTON release Dalton2019.alpha (2019) 8 ( Web site: http://daltonprogram.org ) 9 10 ---------------------------------------------------------------------------- 11 12 NOTE: 13 14 Dalton is an experimental code for the evaluation of molecular 15 properties using (MC)SCF, DFT, CI, and CC wave functions. 16 The authors accept no responsibility for the performance of 17 the code or for the correctness of the results. 18 19 The code (in whole or part) is provided under a licence and 20 is not to be reproduced for further distribution without 21 the written permission of the authors or their representatives. 22 23 See the home page "http://daltonprogram.org" for further information. 24 25 If results obtained with this code are published, 26 the appropriate citations would be both of: 27 28 K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, 29 L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, 30 P. Dahle, E. K. Dalskov, U. Ekstroem, 31 T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, 32 L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, 33 C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, 34 H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, 35 M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, 36 P. Joergensen, J. Kauczor, S. Kirpekar, 37 T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, 38 J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, 39 O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, 40 C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, 41 J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, 42 T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, 43 T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, 44 A. Sanchez de Meras, T. Saue, S. P. A. Sauer, 45 B. Schimmelpfennig, K. Sneskov, A. H. Steindal, 46 K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, 47 E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, 48 O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski 49 and H. Agren, 50 "The Dalton quantum chemistry program system", 51 WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) 52 53 and 54 55 Dalton, a molecular electronic structure program, 56 Release Dalton2019.alpha (2019), see http://daltonprogram.org 57 ---------------------------------------------------------------------------- 58 59 Authors in alphabetical order (major contribution(s) in parenthesis): 60 61 Kestutis Aidas, Vilnius University, Lithuania (QM/MM) 62 Celestino Angeli, University of Ferrara, Italy (NEVPT2) 63 Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) 64 Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) 65 Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) 66 Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) 67 Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) 68 Ove Christiansen, Aarhus University, Denmark (CC module) 69 Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) 70 Sonia Coriani, Technical Univ. of Denmark, Denmark (CC module, MCD in RESPONS) 71 Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) 72 Paal Dahle, University of Oslo, Norway (Parallelization) 73 Erik K. Dalskov, UNI-C, Denmark (SOPPA) 74 Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) 75 Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) 76 Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) 77 Tobias Fahleson, KTH Stockholm, Sweden (Damped cubic response) 78 Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) 79 Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) 80 Heike Fliegl, University of Oslo, Norway (CCSD(R12)) 81 Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) 82 Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) 83 Christof Haettig, Ruhr-University Bochum, Germany (CC module) 84 Kasper Hald, Aarhus University, Denmark (CC module) 85 Asger Halkier, Aarhus University, Denmark (CC module) 86 Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) 87 Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) 88 Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) 89 Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) 90 Alf Christian Hennum, University of Oslo, Norway (Parity violation) 91 Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) 92 Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) 93 Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) 94 Maria Francesca Iozzi, University of Oslo, Norway (RPA) 95 Christoph Jacob TU Braunschweig Germany (Frozen density embedding model) 96 Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) 97 Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) 98 Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) 99 Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) 100 Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) 101 Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) 102 Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) 103 Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) 104 Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) 105 Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) 106 Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) 107 Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) 108 Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) 109 Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) 110 Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) 111 Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) 112 Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) 113 Rolf H. Myhre, NTNU, Norway (Subsystems and CC3) 114 Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) 115 Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) 116 Patrick Norman, KTH Stockholm, Sweden (Cubic response and complex frequency response in RESPONS) 117 Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) 118 Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) 119 Anders Osted, Copenhagen University, Denmark (QM/MM) 120 Martin J. Packer, University of Sheffield, UK (SOPPA) 121 Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) 122 Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) 123 Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) 124 Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) 125 Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) 126 Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) 127 Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) 128 Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) 129 Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) 130 Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) 131 Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) 132 Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) 133 Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) 134 Andre S. P. Gomes, CNRS/Universite de Lille, France (Frozen density embedding model) 135 Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) 136 Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) 137 Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) 138 Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) 139 K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) 140 Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) 141 Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) 142 David P. Tew, University of Bristol, England (CCSD(R12)) 143 Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) 144 Lucas Visscher, Vrije Universiteit Amsterdam, Netherlands (Frozen density embedding model) 145 David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) 146 Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) 147 -------------------------------------------------------------------------------- 148 149 Date and time (Linux) : Sun Feb 10 14:01:34 2019 150 Host name : s12p32.deic.sdu.dk 151 152 * Work memory size : 320000000 = 2.384 gigabytes. 153 154 * Directories for basis set searches: 155 1) /work/sdujk/kjellgren/tpss_test/archive 156 2) /gpfs/gss1/work/sdujk/kjellgren/programs/dalton/srdft_dalton_metaGGA/basis 157 158 159Compilation information 160----------------------- 161 162 Who compiled | kjellgren 163 Host | fe1.deic.sdu.dk 164 System | Linux-3.10.0-327.36.3.el7.x86_64 165 CMake generator | Unix Makefiles 166 Processor | x86_64 167 64-bit integers | OFF 168 MPI | ON 169 Fortran compiler | /opt/sys/apps/intel/2018.05/impi_latest/intel64/bi 170 | n/mpiifort 171 Fortran compiler version | unknown 172 C compiler | /opt/sys/apps/intel/2018.05/impi_latest/intel64/bi 173 | n/mpiicc 174 C compiler version | unknown 175 C++ compiler | /opt/sys/apps/intel/2018.05/impi_latest/intel64/bi 176 | n/mpiicpc 177 C++ compiler version | unknown 178 Static linking | OFF 179 Last Git revision | ccd5c8166e61c7e0af9069525144932388c6f570 180 Git branch | kjellgren-srdft_metagga 181 Configuration time | 2019-02-08 13:53:55.048444 182 183 * MPI parallel run using 24 processes. 184 185 186 Content of the .dal input file 187 ---------------------------------- 188 189*DALTON INPUT 190.RUN RESPONSE 191**INTEGRALS 192*TWOINT 193.DOSRINTEGRALS 194.ERF 195 0.4 196**WAVE FUNCTIONS 197.HFSRDFT 198.MP2 199.MCSRDFT 200.SRFUN 201 SRXTPSS_S SRCTPSS_S 202*OPTIMIZATION 203.DETERMINANTS 204*CI VECTOR 205.PLUS COMBINATIONS 206*CONFIGURATION INPUT 207.SYMMETRY 208 1 209.SPIN MUL 210 1 211.INACTIVE 212 2 1 1 0 213.ELECTRONS 214 2 215.CAS SPACE 216 1 0 1 0 217**RESPONSE 218*LINEAR 219.SINGLE RESIDUE 220.TRIPLET 221.ROOTS 222 0 1 0 0 0 0 0 0 0 223**END OF DALTON INPUT 224 225 226 Content of the .mol file 227 ---------------------------- 228 229BASIS 230MINI(Scaled) 231 232 233Atomtypes=2 Angstrom 234Charge=8.0 Atoms=1 235O 0.000000 0.000000 0.118835 236Charge=1.0 Atoms=2 237H 0.000000 0.764176 -0.475338 238H 0.000000 -0.764176 -0.475338 239 240 241 ******************************************************************* 242 *********** Output from DALTON general input processing *********** 243 ******************************************************************* 244 245 -------------------------------------------------------------------------------- 246 Overall default print level: 0 247 Print level for DALTON.STAT: 1 248 249 Parallel calculation using MPI 250 AO-direct calculation (in sections where implemented) 251 HERMIT 1- and 2-electron integral sections will be executed 252 "Old" integral transformation used (limited to max 255 basis functions) 253 Wave function sections will be executed (SIRIUS module) 254 Dynamic molecular response properties section will be executed (RESPONSE module) 255 -------------------------------------------------------------------------------- 256 257 258 **************************************************************************** 259 *************** Output of molecule and basis set information *************** 260 **************************************************************************** 261 262 263 The two title cards from your ".mol" input: 264 ------------------------------------------------------------------------ 265 1: 266 2: 267 ------------------------------------------------------------------------ 268 269 Coordinates are entered in Angstrom and converted to atomic units. 270 - Conversion factor : 1 bohr = 0.52917721 A 271 272 Atomic type no. 1 273 -------------------- 274 Nuclear charge: 8.00000 275 Number of symmetry independent centers: 1 276 Number of basis sets to read; 2 277 Basis set file used for this atomic type with Z = 8 : 278 "/gpfs/gss1/work/sdujk/kjellgren/programs/dalton/srdft_dalton_metaGGA/basis/MINI(Scaled)" 279 280 Atomic type no. 2 281 -------------------- 282 Nuclear charge: 1.00000 283 Number of symmetry independent centers: 2 284 Number of basis sets to read; 2 285 Basis set file used for this atomic type with Z = 1 : 286 "/gpfs/gss1/work/sdujk/kjellgren/programs/dalton/srdft_dalton_metaGGA/basis/MINI(Scaled)" 287 288 289 SYMADD: Requested addition of symmetry 290 -------------------------------------- 291 292 Symmetry test threshold: 5.00E-06 293 294@ The molecule is centered at center of mass and rotated 295@ so principal axes of inertia are along coordinate axes. 296 297 Symmetry class found: C(2v) 298 299 Symmetry Independent Centres 300 ---------------------------- 301 8 : 0.00000000 0.00000000 -0.12566073 Isotope 1 302 1 : 0.00000000 1.44408335 0.99716351 Isotope 1 303 304 The following symmetry elements were found: X Y 305 306 307 SYMGRP: Point group information 308 ------------------------------- 309 310@ Full point group is: C(2v) 311@ Represented as: C2v 312 313@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 314 315 * The point group was generated by: 316 317 Reflection in the yz-plane 318 Reflection in the xz-plane 319 320 * Group multiplication table 321 322 | E C2z Oxz Oyz 323 -----+-------------------- 324 E | E C2z Oxz Oyz 325 C2z | C2z E Oyz Oxz 326 Oxz | Oxz Oyz E C2z 327 Oyz | Oyz Oxz C2z E 328 329 * Character table 330 331 | E C2z Oxz Oyz 332 -----+-------------------- 333 A1 | 1 1 1 1 334 B1 | 1 -1 1 -1 335 B2 | 1 -1 -1 1 336 A2 | 1 1 -1 -1 337 338 * Direct product table 339 340 | A1 B1 B2 A2 341 -----+-------------------- 342 A1 | A1 B1 B2 A2 343 B1 | B1 A1 A2 B2 344 B2 | B2 A2 A1 B1 345 A2 | A2 B2 B1 A1 346 347 348 Isotopic Masses 349 --------------- 350 351 O 15.994915 352 H _1 1.007825 353 H _2 1.007825 354 355 Total mass: 18.010565 amu 356 Natural abundance: 99.730 % 357 358 Center-of-mass coordinates (a.u.): 0.000000 -0.000000 -0.000000 359 Center-of-mass coordinates (Angs): 0.000000 -0.000000 -0.000000 360 361 362 Atoms and basis sets 363 -------------------- 364 365 Number of atom types : 2 366 Total number of atoms: 3 367 368 Basis set used is "MINI(Scaled)" from the basis set library. 369 370 label atoms charge prim cont basis 371 ---------------------------------------------------------------------- 372 O 1 8.0000 15 5 [6s3p|2s1p] 373 H 2 1.0000 3 1 [3s|1s] 374 ---------------------------------------------------------------------- 375 total: 3 10.0000 21 7 376 ---------------------------------------------------------------------- 377 378 Threshold for neglecting AO integrals: 1.00D-12 379 380 381 Cartesian Coordinates (a.u.) 382 ---------------------------- 383 384 Total number of coordinates: 9 385 O : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1256607264 386 H / 1 : 4 x 0.0000000000 5 y 1.4440833513 6 z 0.9971635144 387 H / 2 : 7 x 0.0000000000 8 y -1.4440833513 9 z 0.9971635144 388 389 390 Symmetry Coordinates 391 -------------------- 392 393 Number of coordinates in each symmetry: 3 2 3 1 394 395 Symmetry A1 ( 1) 396 397 1 O z 3 398 2 H y [ 5 - 8 ]/2 399 3 H z [ 6 + 9 ]/2 400 401 Symmetry B1 ( 2) 402 403 4 O x 1 404 5 H x [ 4 + 7 ]/2 405 406 Symmetry B2 ( 3) 407 408 6 O y 2 409 7 H y [ 5 + 8 ]/2 410 8 H z [ 6 - 9 ]/2 411 412 Symmetry A2 ( 4) 413 414 9 H x [ 4 - 7 ]/2 415 416 417 Interatomic separations (in Angstrom): 418 -------------------------------------- 419 420 O H _1 H _2 421 ------ ------ ------ 422 O : 0.000000 423 H _1: 0.967991 0.000000 424 H _2: 0.967991 1.528352 0.000000 425 426 427 Max interatomic separation is 1.5284 Angstrom ( 2.8882 Bohr) 428 between atoms 3 and 2, "H _2" and "H _1". 429 430 Min HX interatomic separation is 0.9680 Angstrom ( 1.8292 Bohr) 431 432 433 Bond distances (Angstrom): 434 -------------------------- 435 436 atom 1 atom 2 distance 437 ------ ------ -------- 438 bond distance: H _1 O 0.967991 439 bond distance: H _2 O 0.967991 440 441 442 Bond angles (degrees): 443 ---------------------- 444 445 atom 1 atom 2 atom 3 angle 446 ------ ------ ------ ----- 447 bond angle: H _1 O H _2 104.267 448 449 450 451 452 Principal moments of inertia (u*A**2) and principal axes 453 -------------------------------------------------------- 454 455 IA 0.631969 0.000000 1.000000 0.000000 456 IB 1.177069 0.000000 0.000000 1.000000 457 IC 1.809038 1.000000 0.000000 0.000000 458 459 460 Rotational constants 461 -------------------- 462 463@ The molecule is planar. 464 465 A B C 466 467 799689.9693 429353.7755 279363.4555 MHz 468 26.674786 14.321700 9.318562 cm-1 469 470 471@ Nuclear repulsion energy : 9.093052777509 Hartree 472 473 474 Symmetry Orbitals 475 ----------------- 476 477 Number of orbitals in each symmetry: 4 1 2 0 478 479 480 Symmetry A1 ( 1) 481 482 1 O 1s 1 483 2 O 1s 2 484 3 O 2pz 5 485 4 H 1s 6 + 7 486 487 488 Symmetry B1 ( 2) 489 490 5 O 2px 3 491 492 493 Symmetry B2 ( 3) 494 495 6 O 2py 4 496 7 H 1s 6 - 7 497 498 499 No orbitals in symmetry A2 ( 4) 500 501 Symmetries of electric field: B1 (2) B2 (3) A1 (1) 502 503 Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) 504 505 506 .---------------------------------------. 507 | Starting in Integral Section (HERMIT) | 508 `---------------------------------------' 509 510 511 512 *************************************************************************************** 513 ****************** Output from **INTEGRALS input processing (HERMIT) ****************** 514 *************************************************************************************** 515 516 517 518 ************************************************************************* 519 ****************** Output from HERMIT input processing ****************** 520 ************************************************************************* 521 522 523 Default print level: 1 524 525 Calculation of one-electron Hamiltonian integrals. 526 527 Center of mass (bohr): 0.000000000000 -0.000000000000 -0.000000000000 528 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 529 Gauge origin (bohr): 0.000000000000 -0.000000000000 -0.000000000000 530 Dipole origin (bohr): 0.000000000000 -0.000000000000 -0.000000000000 531 532 533 Set-up from HR2INP: 534 ------------------- 535 536 Print level in TWOINT: 1 537 538 DFT-hybrid : Using a Erf type two-elec. operator 539 with the coupling parameter : 0.40000 540 * Direct calculation of Fock matrices in AO-basis. 541 * Program controlled screening thresholds used for this. 542 * Separate density screening of Coulomb integral batches 543 * Separate density screening of exchange integral batches 544 545 546 ************************************************************************ 547 ************************** Output from HERINT ************************** 548 ************************************************************************ 549 550 551 552 Nuclear contribution to dipole moments 553 -------------------------------------- 554 555 au Debye C m (/(10**-30) 556 557 z 0.98904122 2.51389186 8.38544065 558 559 560 Total CPU time used in HERMIT: 0.00 seconds 561 Total wall time used in HERMIT: 0.00 seconds 562 563 564 .----------------------------------. 565 | End of Integral Section (HERMIT) | 566 `----------------------------------' 567 568 569 570 .--------------------------------------------. 571 | Starting in Wave Function Section (SIRIUS) | 572 `--------------------------------------------' 573 574 575 CI program in use: SIRIUS-CI 576 577 *** Output from Huckel module : 578 579 Using EWMO model: F 580 Using EHT model: T 581 Number of Huckel orbitals each symmetry: 4 1 2 0 582 583 Huckel EHT eigenvalues for symmetry : 1 584 -20.704599 -1.501427 -0.671220 -0.295546 585 586 Huckel EHT eigenvalues for symmetry : 2 587 -0.616200 588 589 Huckel EHT eigenvalues for symmetry : 3 590 -0.730742 -0.260166 591 592 SETCI, core memory needed for CI: 593 LCINDX = 53 594 LACIMX = 83 595 LBCIMX = 0 596 597 Number of determinants: 2 598 599 Number of configurations: 2 600 601 Time used in SETCI : 0.48s 602 603 ********************************************************************** 604 *SIRIUS* a direct, restricted step, second order MCSCF program * 605 ********************************************************************** 606 607 608 Date and time (Linux) : Sun Feb 10 14:01:34 2019 609 Host name : s12p32.deic.sdu.dk 610 611 Title lines from ".mol" input file: 612 613 614 615 Print level on unit LUPRI = 2 is 0 616 Print level on unit LUW4 = 2 is 5 617 618@ MC-SCF optimization. 619 620@ Multi-configurational response calculation. 621@ Type: complete active space calculation (CAS). 622 623@ This is a combination run starting with 624@ a restricted, closed shell HF-srDFT hybrid calculation 625@ an MP2 calculation 626 627 Fock matrices are calculated directly and in parallel without use of integrals on disk. 628 629 Initial molecular orbitals are obtained according to 630 ".MOSTART EHT " input option 631 632 Wave function specification 633 ============================ 634@ Wave function type --- MC-SCF --- 635@ Number of closed shell electrons 8 636@ Number of electrons in active shells 2 637@ Total charge of the molecule 0 638 639@ Spin multiplicity and 2 M_S 1 0 640@ Total number of symmetries 4 (point group: C2v) 641@ Reference state symmetry 1 (irrep name : A1 ) 642 643@ This is a lrWFT-srDFT calculation using the 644@ SRXTPSS_S short range exchange functional 645@ SRCTPSS_S short range correlation functional 646 647@ sr-DFT and exact sr-HF exchange weights: 1.000000 0.000000 648 649 Orbital specifications 650 ====================== 651@ Abelian symmetry species All | 1 2 3 4 652@ | A1 B1 B2 A2 653 --- | --- --- --- --- 654@ Inactive orbitals 4 | 2 1 1 0 655@ Active orbitals 2 | 1 0 1 0 656@ Secondary orbitals 1 | 1 0 0 0 657@ Total number of orbitals 7 | 4 1 2 0 658@ Number of basis functions 7 | 4 1 2 0 659 660 ** Automatic occupation of RHF-srDFT orbitals ** 661 662 -- Initial occupation of symmetries is determined from extended Huckel guess. 663 -- Initial occupation of symmetries is : 664@ Occupied SCF orbitals 5 | 3 1 1 0 665 666 Optimization information 667 ======================== 668@ Number of determinants 2 669@ Number of orbital rotations 6 670 ------------------------------------------ 671@ Total number of variables 8 672 673 Maximum number of macro iterations 25 674 Maximum number of micro iterations 600 675 Threshold for MCSCF gradient 1.00D-05 676 Number of initial trial vectors 1 677 Number of initial CI iterations 3 678 Number of simultaneous trial vectors 1 679 680@ This calculation converges to the lowest state for the specified symmetry and spin species. 681 682 Maximum number of NEO/NR iterations 24 683 684 685 *********************************************** 686 ***** DIIS acceleration of SCF iterations ***** 687 *********************************************** 688 689 C1-DIIS algorithm; max error vectors = 3 690 691 Automatic occupation of symmetries with 10 electrons. 692 693 Iter Total energy Error norm Delta(E) SCF occupation 694 ----------------------------------------------------------------------------- 695 696*** INFO GETGAB: GABSRXXX not found on AOPROPER. Regenerating. 697 698 Ex-sr + Ec-sr -7.3316870966 699 + EJsr = sr Coulomb energy 27.7937979742 700 = Total E(srDFT) 20.4621108776 701 702 703 Corrections needed for correct CI energy evaluation: 704 - 0.5 Tr(Vxc-sr Dcore) 5.0663086393 705 - Tr(Vxc-sr Dval) 0.0000000000 706 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) 0.0000000000 707 1 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -5 1 F 6.00D-01 6.18D-01 708@ 1 -75.8203199670 1.77D+00 -7.58D+01 3 1 1 0 709 Virial theorem: -V/T = 1.999276 710@ MULPOP O -0.50; H _1 0.25; H _2 0.25; 711 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 712 ----------------------------------------------------------------------------- 713 714 Ex-sr + Ec-sr -7.3494173820 715 + EJsr = sr Coulomb energy 27.9558417736 716 = Total E(srDFT) 20.6064243916 717 718 719 Corrections needed for correct CI energy evaluation: 720 - 0.5 Tr(Vxc-sr Dcore) 5.0786277378 721 - Tr(Vxc-sr Dval) 0.0000000000 722 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) 0.0000000000 723 2 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -6 2 F 4.58D-02 4.60D-02 724@ 2 -75.8930693361 2.08D-01 -7.27D-02 3 1 1 0 725 Virial theorem: -V/T = 2.000529 726@ MULPOP O -0.61; H _1 0.31; H _2 0.31; 727 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 728 ----------------------------------------------------------------------------- 729 730 Ex-sr + Ec-sr -7.3458959335 731 + EJsr = sr Coulomb energy 27.8778673240 732 = Total E(srDFT) 20.5319713905 733 734 735 Corrections needed for correct CI energy evaluation: 736 - 0.5 Tr(Vxc-sr Dcore) 5.0760695896 737 - Tr(Vxc-sr Dval) 0.0000000000 738 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) 0.0000000000 739 3 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -7 3 F 4.36D-02 4.40D-02 740@ 3 -75.8979330916 4.54D-02 -4.86D-03 3 1 1 0 741 Virial theorem: -V/T = 2.000130 742@ MULPOP O -0.59; H _1 0.30; H _2 0.30; 743 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 744 ----------------------------------------------------------------------------- 745 746 Ex-sr + Ec-sr -7.3502956200 747 + EJsr = sr Coulomb energy 27.9057667196 748 = Total E(srDFT) 20.5554710996 749 750 751 Corrections needed for correct CI energy evaluation: 752 - 0.5 Tr(Vxc-sr Dcore) 5.0790285902 753 - Tr(Vxc-sr Dval) 0.0000000000 754 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) 0.0000000000 755 4 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -7 4 F 4.42D-02 4.40D-02 756@ 4 -75.8981473162 8.38D-03 -2.14D-04 3 1 1 0 757 Virial theorem: -V/T = 1.999471 758@ MULPOP O -0.60; H _1 0.30; H _2 0.30; 759 ----------------------------------------------------------------------------- 760 761 Ex-sr + Ec-sr -7.3490506058 762 + EJsr = sr Coulomb energy 27.8933673571 763 = Total E(srDFT) 20.5443167513 764 765 766 Corrections needed for correct CI energy evaluation: 767 - 0.5 Tr(Vxc-sr Dcore) 5.0781747292 768 - Tr(Vxc-sr Dval) 0.0000000000 769 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) 0.0000000000 770 5 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -8 5 F 4.34D-02 4.40D-02 771@ 5 -75.8981551309 2.09D-03 -7.81D-06 3 1 1 0 772 Virial theorem: -V/T = 1.999570 773@ MULPOP O -0.60; H _1 0.30; H _2 0.30; 774 ----------------------------------------------------------------------------- 775 776 Ex-sr + Ec-sr -7.3492396185 777 + EJsr = sr Coulomb energy 27.8947755655 778 = Total E(srDFT) 20.5455359470 779 780 781 Corrections needed for correct CI energy evaluation: 782 - 0.5 Tr(Vxc-sr Dcore) 5.0783024358 783 - Tr(Vxc-sr Dval) 0.0000000000 784 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) 0.0000000000 785 6 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -8 6 F 4.46D-02 4.50D-02 786@ 6 -75.8981557841 5.41D-04 -6.53D-07 3 1 1 0 787 Virial theorem: -V/T = 1.999546 788@ MULPOP O -0.60; H _1 0.30; H _2 0.30; 789 ----------------------------------------------------------------------------- 790 791 Ex-sr + Ec-sr -7.3492339388 792 + EJsr = sr Coulomb energy 27.8946116084 793 = Total E(srDFT) 20.5453776697 794 795 796 Corrections needed for correct CI energy evaluation: 797 - 0.5 Tr(Vxc-sr Dcore) 5.0782980828 798 - Tr(Vxc-sr Dval) 0.0000000000 799 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) 0.0000000000 800 7 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -8 7 F 5.46D-02 5.50D-02 801@ 7 -75.8981558420 4.16D-05 -5.80D-08 3 1 1 0 802 803@ *** DIIS converged in 7 iterations ! 804@ Converged SCF energy, gradient: -75.898155842034 4.16D-05 805 - total time used in SIRFCK : 0.00 seconds 806 807 --- Writing SIRIFC interface file 808 809 CPU and wall time for SCF : 0.881 0.902 810 811 812WARNING - DFT spin density is not implemented in MP2 module and is ignored. 813 814 815 ----- Output from SIRIUS MP2 module ----- 816 817 Reference: H.J.Aa.Jensen, P.Jørgensen, H.Ågren, and J.Olsen, 818 J. Chem. Phys. 88, 3834 (1988); 89, 5354 (1988) 819 820 Checking that the closed shell orbitals are canonical Hartree-Fock orbitals 821 822 Number of electrons : 10 823 Closed shell orbitals: 3 1 1 0 824 825 Generating Fock matrix 826 827 Ex-sr + Ec-sr -7.3492339388 828 + EJsr = sr Coulomb energy 27.8946116084 829 = Total E(srDFT) 20.5453776697 830 831 832 Corrections needed for correct CI energy evaluation: 833 - 0.5 Tr(Vxc-sr Dcore) 5.0782980828 834 - Tr(Vxc-sr Dval) 0.0000000000 835 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) 0.0000000000 836 837 Hartree-Fock electronic energy: -84.991208619543 838 Hartree-Fock total energy: -75.898155842034 839 840 Hartree-Fock orbital energies, symmetry 1 ( A1 ), 3 occupied SCF orbitals 841 842 -18.83349545 -1.11465947 -0.42597849 0.45647942 843 844 Hartree-Fock orbital energies, symmetry 2 ( B1 ), 1 occupied SCF orbitals 845 846 -0.36424549 847 848 Hartree-Fock orbital energies, symmetry 3 ( B2 ), 1 occupied SCF orbitals 849 850 -0.61533981 0.53213065 851 852 E(LUMO) : 0.45647942 (in symmetry 1) 853 - E(HOMO) : -0.36424549 (in symmetry 2) 854 -------------------------- 855 gap : 0.82072491 856 857---> (Re)generating AOTWOINT 858---> and (re)generating AOSR2INT 859 860 861 ************************************************************************ 862 ************************** Output from HERINT ************************** 863 ************************************************************************ 864 865 866 Threshold for neglecting two-electron integrals: 1.00D-12 867 HERMIT - Number of two-electron integrals written: 138 ( 34.0% ) 868 HERMIT - Megabytes written: 0.007 869 870 871 Threshold for neglecting two-electron integrals: 1.00D-12 872 HERMIT - Number of two-electron integrals written: 138 ( 34.0% ) 873 HERMIT - Megabytes written: 0.007 874 875 876 2-el. integral transformation level 5: Total CPU and WALL times (sec) 0.002 0.005 877 878 MP2 move 0.000505 electrons to unoccupied HF orbitals 879 880 881@ Short-range Hartree-Fock total energy : -75.8981558420 882@ + MP2 contribution from long-range integrals : -0.0005454956 883@ = short-range MP2 second order energy : -75.8987013376 884 885 ******************************************************* 886 MP2-SRDFT natural orbitals: Short-range self-consistent 887 contributions are NOT taken into account. 888 ******************************************************* 889 890 Natural orbital occupation numbers, symmetry 1 (irrep A1 ) 891 Sum = 6.00004105; RHF = 6.00000000; Difference = 0.00004105 892 893 2.00000000 1.99998928 1.99980649 0.00024529 894 895 Natural orbital occupation numbers, symmetry 2 (irrep B1 ) 896 Sum = 1.99999992; RHF = 2.00000000; Difference = -0.00000008 897 898 1.99999992 899 900 Natural orbital occupation numbers, symmetry 3 (irrep B2 ) 901 Sum = 1.99995903; RHF = 2.00000000; Difference = -0.00004097 902 903 1.99969927 0.00025977 904 905 Time used for MP2 natural orbitals : 0.069 CPU seconds, 0.072 wall seconds. 906 907 CPU and wall time for MP2 : 0.069 0.072 908 909 910 SIRIUS MC-srDFT optimization (SIROPT) 911 ================================================ 912 913 914 Fock matrix screening setting for SIRCNO: IFTHRS = 9 915 916INFO : spin density ignored in initial CI iterations. 917 918 919 ----- Output from SIRIUS CI module (CICTL) ----- 920 921 922 923 924 2-el. integral transformation level 0: Total CPU and WALL times (sec) 0.000 0.001 925 926 927 --- SIRCI.CIST1: plus combination of all degenerate 928 configurations is used as start vectors. 929 930 931 (CIST1) 2 lowest diagonal elements: 932 933 Element no. Config.no. Active energy Total energy 934 935 1 : 1 -7.3750238776 -96.4422467839 936 2 : 2 -5.2022116056 -94.2694345119 937 938 939 Convergence threshold for CI optimization : 0.00000500 940 941 942 The requested root number is now converged. 943 944 945 *** CI converged in 2 iterations. 946 947 948SR 0-el. energy for input .STATE 1 949------------------------------------- 950 951 SR core Hartree energy : 21.566748591303 952 - SR valence Hartree energy : -0.651010863343 953 + SR Exchange-correlation : -7.349121091655 954 - SR Exchange-correlation pot.: 1.003998049072 955 956 = Total eff. SR 0-el. energy : 14.570614685377 957 958CI-DFT energy for state no. 1 959------------------------------------- 960 961 SR eff. 1-el. energy : 5.973476490453 962 SR total Hartree energy : 27.893212267485 963 SR eff. total DFT energy : 20.544091175830 964 LR total CI energy : -96.442312336693 965 966 Total CI-DFT energy : -75.898221160863 967 968 Decomposition of the auxiliary CI-srDFT energy: 969 ELRCI : -96.442312336693 970 EMYDFTAUX : 39.389269463094 971 ESRDV : 5.973476490453 972 POTNUC : 9.093052777509 973 974 975 Auxiliary CI-srDFT energy for root 1: -60.172619160655 976 977 978@ Final CI energies and residuals in symmetry 1 (irrep A1 ) 979@ 1 -75.898221160862917 4.36D-15 980 981 --- OUTPUT FROM SIRCNO Keyword = FD+NO 982 983 984 Ex-sr + Ec-sr -7.3491168449 985 + EJsr = sr Coulomb energy 27.8931724710 986 = Total E(srDFT) 20.5440556262 987 988 989 Corrections needed for correct CI energy evaluation: 990 - 0.5 Tr(Vxc-sr Dcore) 4.5823430364 991 - Tr(Vxc-sr Dval) 0.9917473182 992 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) -3.4887097534 993 994 995 --- MACRO ITERATION 1 --- 996 -------------------------- 997 998 2-el. integral transformation level 3: Total CPU and WALL times (sec) 0.001 0.001 999 1000 Fock matrix screening setting for this macro iteration: 10^( -9) 1001 1002 Ex-sr + Ec-sr -7.3491168449 1003 + EJsr = sr Coulomb energy 27.8931724710 1004 = Total E(srDFT) 20.5440556262 1005 1006 1007 Corrections needed for correct CI energy evaluation: 1008 - 0.5 Tr(Vxc-sr Dcore) 4.5823430364 1009 - Tr(Vxc-sr Dval) 0.9917473182 1010 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) -3.4887097534 1011 1012 Total MC-srDFT energy : -75.898220819587721 (MACRO 1) 1013 1014 - Nuclear repulsion : 9.093052777509254 1015 - Inactive energy : -78.338156002577222 1016 - Active energy : -1.389381350839940 1017 - srDFT effective energy : -5.263736243679814 1018 1019 Norm of total gradient : 0.001431373638 1020 - of CI gradient : 0.000099947721 1021 - of orbital gradient : 0.001427879878 1022 Virial theorem: -V/T = 1.999547 1023@ MULPOP O -0.60; H _1 0.30; H _2 0.30; 1024 1025 Residual norm when dim(red L) = 8 1026 NEO root CSF orbital total 1027 1 0.00000000 0.00000000 0.00000000 converged 1028 1029 (NEONEX) NEO vector is converged. 1030 1031 --- OUTPUT FROM SIRCNO Keyword = FD+NO 1032 1033 1034 Ex-sr + Ec-sr -7.3492094265 1035 + EJsr = sr Coulomb energy 27.8942971622 1036 = Total E(srDFT) 20.5450877357 1037 1038 1039 Corrections needed for correct CI energy evaluation: 1040 - 0.5 Tr(Vxc-sr Dcore) 4.5526934916 1041 - Tr(Vxc-sr Dval) 1.0511746093 1042 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) -3.6879494065 1043 1044 1045 --- MACRO ITERATION 2 --- 1046 -------------------------- 1047 1048 2-el. integral transformation level 3: Total CPU and WALL times (sec) 0.001 0.002 1049 1050 Fock matrix screening setting for this macro iteration: 10^( -9) 1051 1052 Ex-sr + Ec-sr -7.3492094265 1053 + EJsr = sr Coulomb energy 27.8942971622 1054 = Total E(srDFT) 20.5450877357 1055 1056 1057 Corrections needed for correct CI energy evaluation: 1058 - 0.5 Tr(Vxc-sr Dcore) 4.5526934916 1059 - Tr(Vxc-sr Dval) 1.0511746093 1060 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) -3.6879494065 1061 1062 Total MC-srDFT energy : -75.898225590665206 (MACRO 2) 1063 1064 - Nuclear repulsion : 9.093052777509254 1065 - Inactive energy : -78.307443554220242 1066 - Active energy : -1.250544081822419 1067 - srDFT effective energy : -5.433290732131798 1068 1069 Norm of total gradient : 0.001380070650 1070 - of CI gradient : 0.001379582265 1071 - of orbital gradient : 0.000036712044 1072 Virial theorem: -V/T = 1.999542 1073@ MULPOP O -0.60; H _1 0.30; H _2 0.30; 1074 1075 Residual norm when dim(red L) = 8 1076 NEO root CSF orbital total 1077 1 0.00000000 0.00000000 0.00000000 converged 1078 1079 (NEONEX) NEO vector is converged. 1080 1081 --- OUTPUT FROM SIRCNO Keyword = FD+NO 1082 1083 1084 Ex-sr + Ec-sr -7.3492148739 1085 + EJsr = sr Coulomb energy 27.8943515046 1086 = Total E(srDFT) 20.5451366308 1087 1088 1089 Corrections needed for correct CI energy evaluation: 1090 - 0.5 Tr(Vxc-sr Dcore) 4.5591841344 1091 - Tr(Vxc-sr Dval) 1.0382008386 1092 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) -3.6467024275 1093 1094 1095 --- MACRO ITERATION 3 --- 1096 -------------------------- 1097 1098 2-el. integral transformation level 3: Total CPU and WALL times (sec) 0.001 0.002 1099 1100 Fock matrix screening setting for this macro iteration: 10^( -9) 1101 1102 Ex-sr + Ec-sr -7.3492148739 1103 + EJsr = sr Coulomb energy 27.8943515046 1104 = Total E(srDFT) 20.5451366308 1105 1106 1107 Corrections needed for correct CI energy evaluation: 1108 - 0.5 Tr(Vxc-sr Dcore) 4.5591841344 1109 - Tr(Vxc-sr Dval) 1.0382008386 1110 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) -3.6467024275 1111 1112 Total MC-srDFT energy : -75.898226378003358 (MACRO 3) 1113 1114 - Nuclear repulsion : 9.093052777509254 1115 - Inactive energy : -78.325329806394492 1116 - Active energy : -1.267417020808722 1117 - srDFT effective energy : -5.398532328309398 1118 1119 Norm of total gradient : 0.000050889806 1120 - of CI gradient : 0.000050837882 1121 - of orbital gradient : 0.000002298285 1122 Virial theorem: -V/T = 1.999542 1123@ MULPOP O -0.60; H _1 0.30; H _2 0.30; 1124 1125 Residual norm when dim(red L) = 6 1126 NEO root CSF orbital total 1127 1 0.00000000 0.00000555 0.00000555 converged 1128 1129 (NEONEX) NEO vector is converged. 1130 1131 --- OUTPUT FROM SIRCNO Keyword = FD+NO 1132 1133 1134 Ex-sr + Ec-sr -7.3492151190 1135 + EJsr = sr Coulomb energy 27.8943525836 1136 = Total E(srDFT) 20.5451374646 1137 1138 1139 Corrections needed for correct CI energy evaluation: 1140 - 0.5 Tr(Vxc-sr Dcore) 4.5598191471 1141 - Tr(Vxc-sr Dval) 1.0369311409 1142 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) -3.6426528712 1143 1144 1145 --- MACRO ITERATION 4 --- 1146 -------------------------- 1147 1148 2-el. integral transformation level 3: Total CPU and WALL times (sec) 0.001 0.002 1149 1150 Fock matrix screening setting for this macro iteration: 10^( -9) 1151 1152 Ex-sr + Ec-sr -7.3492151190 1153 + EJsr = sr Coulomb energy 27.8943525836 1154 = Total E(srDFT) 20.5451374646 1155 1156 1157 Corrections needed for correct CI energy evaluation: 1158 - 0.5 Tr(Vxc-sr Dcore) 4.5598191471 1159 - Tr(Vxc-sr Dval) 1.0369311409 1160 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) -3.6426528712 1161 1162 Total MC-srDFT energy : -75.898226381943417 (MACRO 4) 1163 1164 - Nuclear repulsion : 9.093052777509254 1165 - Inactive energy : -78.326770574762605 1166 - Active energy : -1.269390882467127 1167 - srDFT effective energy : -5.395117702222952 1168 1169 Norm of total gradient : 0.000005570578 1170 - of CI gradient : 0.000000554992 1171 - of orbital gradient : 0.000005542863 1172 Virial theorem: -V/T = 1.999542 1173@ MULPOP O -0.60; H _1 0.30; H _2 0.30; 1174 1175 (SIRSTP) Energy difference; 1176 actual, predicted and ratio: -0.000000003940059 -0.000000003925551 1.003696 1177 Close to convergence, ratio set to one. 1178 1179 *** Optimization control: MC-srDFT converged *** 1180 Number of macro iterations used 4 1181 Number of micro iterations used 19 1182 Total number of CPU seconds used 1.69 1183 1184 CPU and wall time for MCSCF : 1.693 1.706 1185 1186 1187 .----------------------------------------. 1188 | --- SIRIUS OPTIMIZATION STATISTICS --- | 1189 `----------------------------------------' 1190 1191 1192 1193 Date and time (Linux) : Sun Feb 10 14:01:36 2019 1194 Host name : s12p32.deic.sdu.dk 1195 1196 1197 ITER ITMIC EMCSCF GRDNRM RATIO STPLNG 1198 --------------------------------------------------------------------- 1199 1 7 -75.898220819588 0.0014313736 0.000000 0.2235843799 1200 2 7 -75.898225590665 0.0013800707 0.713243 0.0422243939 1201 3 5 -75.898226378003 0.0000508898 1.041431 0.0041746636 1202 4 0 -75.898226381943 0.0000055706 1.000000 0.0000000000 1203 1204 1205 ITER INDGCM GCIMAX GCINRM INDGOM GOBMAX GOBNRM GRDNRM 1206 ------------------------------------------------------------------------------ 1207 1 2 -0.000100 0.000100 6 0.001256 0.001428 0.001431 1208 2 2 -0.001380 0.001380 4 0.000025 0.000037 0.001380 1209 3 2 -0.000051 0.000051 2 0.000002 0.000002 0.000051 1210 4 2 -0.000001 0.000001 4 -0.000004 0.000006 0.000006 1211 1212 1213 ITER ITMIC NCLIN NOLIN TIMMAC TIMITR TIMMIC TIMLIN TIMMIC/ITMIC 1214 ------------------------------------------------------------------------------ 1215 1216 1 7 1 6 0.63 0.00 0.57 0.52 0.08 1217 2 7 1 6 0.55 0.00 0.50 0.45 0.07 1218 3 5 1 4 0.39 0.00 0.34 0.30 0.07 1219 4 0 0 0 0.05 0.00 0.00 0.00 1220 1221 1222 ITER EMY EACTIV EMCSCF 1223 1224 1 -83.601892246257 -1.389381350840 -75.898220819588 1225 2 -83.740734286352 -1.250544081822 -75.898225590665 1226 3 -83.723862134704 -1.267417020809 -75.898226378003 1227 4 -83.721888276986 -1.269390882467 -75.898226381943 1228 1229 1230 ITER DEPRED DEACT RATIO 1231 1232 1 0.000000000000 0.000000000000 0.000000000000 1233 2 -0.000006689275 -0.000004771077 0.713242878896 1234 3 -0.000000756016 -0.000000787338 1.041430684771 1235 4 -0.000000003926 -0.000000003940 1.000000000000 1236 1237 1238 ITER BETA GAMMA STPLNG RTRUST 1239 1240 1 0.20000000 1.00000000 0.223584379861 0.700000000000 1241 2 0.20000000 1.00000000 0.042224393934 0.700000000000 1242 3 0.20000000 1.00000000 0.004174663592 0.700000000000 1243 4 0.00000000 0.00000000 0.000000000000 0.700000000000 1244 1245 1246 Reduced L root no. 1 1247 ITER EVAL EVEC(1) EVEC(2) EVEC(3) 1248 ---------------------------------------------------------------------------- 1249 1 -0.000000534074 0.999001697406 -0.044200896937 -0.005987931954 1250 2 -0.000000060477 0.999964343918 -0.000108376035 -0.008260869833 1251 3 -0.000000000314 0.999999651444 -0.000004884705 -0.000802666805 1252 4 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1253 1254 1255 .-----------------------------------. 1256 | --- Final results from SIRIUS --- | 1257 `-----------------------------------' 1258 1259 1260@ Spin multiplicity: 1 1261@ Spatial symmetry: 1 ( irrep A1 in C2v ) 1262@ Total charge of molecule: 0 1263@ State number: 1 1264 1265@ Final MC-SRDFT energy: -75.898226381943 1266@ Nuclear repulsion: 9.093052777509 1267@ Electronic energy: -84.991279159453 1268 1269@ Final gradient norm: 0.000005570578 1270 1271 1272 Date and time (Linux) : Sun Feb 10 14:01:36 2019 1273 Host name : s12p32.deic.sdu.dk 1274 1275 Occupancies of natural orbitals 1276 ------------------------------- 1277 1278 Symmetry 1 ( A1 ) -- Total occupation in this symmetry is 5.999891297 1279 1280 2.000000000 2.000000000 1.999891297 1281 1282 Symmetry 2 ( B1 ) -- Total occupation in this symmetry is 2.000000000 1283 1284 2.000000000 1285 1286 Symmetry 3 ( B2 ) -- Total occupation in this symmetry is 2.000108703 1287 1288 2.000000000 0.000108703 1289 1290 Symmetry 4 ( A2 ) -- No occupied orbitals 1291 1292File label for MO orbitals: 10Feb19 (CNOORB) 1293 1294 (Only coefficients > 0.0100 are printed.) 1295 1296 Molecular orbitals for symmetry species 1 (A1 ) 1297 ------------------------------------------------ 1298 1299 Orbital 1 2 3 4 1300 1 O :1s 0.9900 -0.2306 0.0580 0.1299 1301 2 O :1s 0.0495 0.8767 -0.3840 -0.9197 1302 3 O :2pz 0.0156 0.0494 0.8273 -0.7300 1303 4 H :1s -0.0120 0.1313 0.2336 0.8397 1304 1305 Molecular orbitals for symmetry species 2 (B1 ) 1306 ------------------------------------------------ 1307 1308 Orbital 1 1309 1 O :2px 1.0000 1310 1311 Molecular orbitals for symmetry species 3 (B2 ) 1312 ------------------------------------------------ 1313 1314 Orbital 1 2 1315 1 O :2py 0.6573 -1.0035 1316 2 H :1s 0.3822 0.8896 1317 1318 Printout of CI-coefficients abs greater than 0.05000 for root 1 1319 *** NOTE: this root is the reference state *** 1320 1321 1322 Printout of coefficients in interval 0.3162E+00 to 0.1000E+01 1323 ============================================================== 1324 1325 Coefficient of determinant 1 is 0.99997282 9.99972824E-01 1326 alpha-string: 1 1327 beta-string: 1 1328 1329 1330 Printout of coefficients in interval 0.1000E+00 to 0.3162E+00 1331 ============================================================== 1332 ( no coefficients ) 1333 1334 1335 Printout of coefficients in interval 0.5000E-01 to 0.1000E+00 1336 ============================================================== 1337 ( no coefficients ) 1338 1339 Norm of printed part of CI vector .. 0.99994565 1340 1341 Magnitude of CI coefficients 1342 ============================ 1343 1344 ( Ranges are relative to norm of vector : 1.00E+00 ) 1345 1346 10- 1 to 10- 0 1 0.99994565E+00 0.99994565E+00 1347 10- 3 to 10- 2 1 0.54351580E-04 0.10000000E+01 1348 Number of coefficients less than 10^-11 times norm is 0 1349 1350 Total CPU time used in SIRIUS : 2.65 seconds 1351 Total wall time used in SIRIUS : 2.69 seconds 1352 1353 1354 Date and time (Linux) : Sun Feb 10 14:01:36 2019 1355 Host name : s12p32.deic.sdu.dk 1356 1357 NOTE: 1 warnings have been issued. 1358 Check output, result, and error files for "WARNING". 1359 1360 1361 .---------------------------------------. 1362 | End of Wave Function Section (SIRIUS) | 1363 `---------------------------------------' 1364 1365 1366 1367 .------------------------------------------------. 1368 | Starting in Dynamic Property Section (RESPONS) | 1369 `------------------------------------------------' 1370 1371 1372 ---------------------------------------------------------------------------------------- 1373 RESPONSE - an MCSCF, MC-srDFT, DFT, SOPPA and SOPPA-srDFT response property program 1374 ---------------------------------------------------------------------------------------- 1375 1376srDFT INFO: DFT_SPINDNS set to false for singlet reference. 1377 1378 1379 -------- OUTPUT FROM RESPONSE INPUT PROCESSING -------- 1380 1381 1382 1383 1384 Linear Response single residue calculation 1385 ------------------------------------------- 1386 1387 1388 3 input options by user. 1389 1390 Print level : IPRPP = 2 1391 Maximum number of iterations for eigenval.eqs. : MAXITP = 60 1392 Threshold for convergence of eigenvalue eqs. : THCPP = 1.000D-03 1393 Maximum iterations in optimal orbital algorithm: MAXITO = 5 1394 1395 1 Excitation energies are calculated for symmetry no. 2 1396 1397 TRACTL_1: Integral transformation abandoned, 1398 the required MO integrals are already available. 1399 1400 2-el. integral transformation level 3: Total CPU and WALL times (sec) 0.000 0.000 1401 1402 Sorting integrals to Dirac format: Total CPU and WALL times (sec) 0.000 0.001 1403 1404 1405 MCSCF energy : -75.898226381943417 1406 -- inactive part : -83.721888276985553 1407 -- active part : -1.269390882467127 1408 -- nuclear repulsion : 9.093052777509254 1409 1410 1411 ************************************* 1412 *** MC-srDFT response calculation *** 1413 ************************************* 1414 1415 ---------------------------------------------------------------- 1416 ----- Linear response calculation 1417 ----- Symmetry of excitation/property operator(s) 2 ( B1 ) 1418 ---------------------------------------------------------------- 1419 1420 Number of excitations of this symmetry 1 1421 Number of response properties of this symmetry 0 1422 Number of C6/C8 properties of this symmetry 0 1423 1424 1425 Perturbation symmetry. KSYMOP: 2 1426 Perturbation spin symmetry.TRPLET: T 1427 Orbital variables. KZWOPT: 2 1428 Configuration variables. KZCONF: 0 1429 Total number of variables. KZVAR : 2 1430 1431 1432 1433 --- EXCITATION ENERGIES AND TRANSITION MOMENT CALCULATION (MCTDHF) --- 1434 1435 Operator symmetry = 2 ( B1 ); triplet = T 1436 1437 1438 ** RSPCTL MICROITERATION NUMBER 1 1439 1440 Root Residual tot., conf., and orb. Bnorm Eigenvalue 1441 ---------------------------------------------------------------- 1442 1 1.59029D-04 0.00D+00 1.59D-04 7.08D-01 4.40304D-01 1443 1444 *** THE REQUESTED 1 SOLUTION VECTORS CONVERGED 1445 1446 Convergence of RSP solution vectors, threshold = 1.00D-03 1447 --------------------------------------------------------------- 1448 (dimension of paired reduced space: 2) 1449 RSP solution vector no. 1; norm of residual 2.25D-04 1450 1451 *** RSPCTL MICROITERATIONS CONVERGED 1452 1453 1454 ************************************************************************************** 1455 *** @ Excit. operator sym 2 & ref. state sym 1 => excited state symmetry 2 ( B1 ) *** 1456 ************************************************************************************** 1457 1458 1459 1460 @ Excited state no: 1 in symmetry 2 ( B1 ) - triplet excitation 1461 ------------------------------------------------------------------- 1462 1463@ Excitation energy : 0.44030357 au 1464@ 11.981269 eV; 96635.462 cm-1; 1156.0168 kJ / mol 1465 1466@ Total energy : -75.457923 au 1467 1468 Eigenvector for state no. 1 1469 1470 Response orbital operator symmetry = 2 1471 (only scaled elements abs greater than 10.00 % of max abs value) 1472 1473 Index(r,s) r s (r s) operator (s r) operator (r s) scaled (s r) scaled 1474 ---------- ----- ----- -------------- -------------- -------------- -------------- 1475 2 5(2) 4(1) -0.7075441621 0.0248745112 -1.0006185500 0.0351778711 1476 1477 1 elements with absolute value ≤ 1.00D-01 not printed. 1478 1479 The numbers in parenthesis give the orbital symmetry. 1480 1481 Configuration operator symmetry = 2 1482 >> NO ELEMENTS << 1483 1484 1485 Time used in polarization propagator calculation is 0.05 CPU seconds for symmetry 2 1486 1487 Total CPU time used in RESPONSE: 0.05 seconds 1488 Total wall time used in RESPONSE: 0.06 seconds 1489 1490 1491 .-------------------------------------------. 1492 | End of Dynamic Property Section (RESPONS) | 1493 `-------------------------------------------' 1494 1495 Total CPU time used in DALTON: 2.73 seconds 1496 Total wall time used in DALTON: 2.78 seconds 1497 1498 1499 Date and time (Linux) : Sun Feb 10 14:01:37 2019 1500 Host name : s12p32.deic.sdu.dk 1501