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) : Tue Aug 6 15:40:52 2019 150 Host name : adm-110765.pc.sdu.dk 151 152 * Work memory size : 64000000 = 488.28 megabytes. 153 154 * Directories for basis set searches: 155 1) /home/hjj/progs/gitDalton_hjaaj-srdft/build_srdft_intelmpi/test/rsp_mc_srPBE_mu_inf_fermi_nosymm 156 2) /home/hjj/progs/gitDalton_hjaaj-srdft/build_srdft_intelmpi/basis 157 158 159Compilation information 160----------------------- 161 162 Who compiled | hjj 163 Host | adm-110765.pc.sdu.dk 164 System | Linux-4.15.0-39-generic 165 CMake generator | Unix Makefiles 166 Processor | x86_64 167 64-bit integers | OFF 168 MPI | ON 169 Fortran compiler | /opt/intel/compilers_and_libraries_2019.1.144/linu 170 | x/mpi/intel64/bin/mpif90 171 Fortran compiler version | GNU Fortran (Ubuntu 8.3.0-6ubuntu1~18.04.1) 8.3.0 172 C compiler | /opt/intel/compilers_and_libraries_2019.1.144/linu 173 | x/mpi/intel64/bin/mpicc 174 C compiler version | gcc (Ubuntu 7.4.0-1ubuntu1~18.04.1) 7.4.0 175 C++ compiler | /opt/intel/compilers_and_libraries_2019.1.144/linu 176 | x/mpi/intel64/bin/mpicxx 177 C++ compiler version | unknown 178 BLAS | /opt/intel/compilers_and_libraries_2019.1.144/linu 179 | x/mkl/lib/intel64/libmkl_gf_lp64.so;/opt/intel/com 180 | pilers_and_libraries_2019.1.144/linux/mkl/lib/inte 181 | l64/libmkl_sequential.so;/opt/intel/compilers_and_ 182 | libraries_2019.1.144/linux/mkl/lib/intel64/libmkl_ 183 | core.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/u 184 | sr/lib/x86_64-linux-gnu/libm.so 185 LAPACK | /opt/intel/compilers_and_libraries_2019.1.144/linu 186 | x/mkl/lib/intel64/libmkl_lapack95_lp64.a;/opt/inte 187 | l/compilers_and_libraries_2019.1.144/linux/mkl/lib 188 | /intel64/libmkl_gf_lp64.so 189 Static linking | OFF 190 Last Git revision | f8892fe83769bcd863e671505911584565206414 191 Git branch | hjaaj-srdft 192 Configuration time | 2019-08-06 15:30:35.442168 193 194 * Sequential calculation. 195 196 197 Content of the .dal input file 198 ---------------------------------- 199 200**DALTON INPUT 201.RUN RESPONSE 202.DIRECT 203**INTEGRALS 204.FC 205*TWOINT 206.DOSRINTEGRALS 207.ERF 208 10000 209**WAVE FUNCTIONS 210.HFSRDFT 211.MP2 212.MCSRDFT 213.SRFUN 214 SRXPBEGWS SRCPBEGWS 215*SCF INPUT 216.MAX ERRORVECTORS 217 2 218*OPTIMIZATION 219.DETERMINANTS 220*CONFIGURATION INPUT 221.INACTIVE 222 0 223.ELECTRONS 224 2 225.CAS SPACE 226 2 227.SYMMETRY 228 1 229.SPIN MULTIPLICITY 230 1 231**RESPONSE 232*LINEAR 233.FERMI 234.TRIPLET 235**END OF DALTON INPUT 236 237 238 Content of the .mol file 239 ---------------------------- 240 241BASIS 2423-21G 243TOP 244KEK 245Atomtypes=1 Angstrom Nosymmetry 246Charge=1.0 Atoms=2 247H 0.0 0.0 0.0 248H 1.2 0.0 0.0 249 250 251 ******************************************************************* 252 *********** Output from DALTON general input processing *********** 253 ******************************************************************* 254 255 -------------------------------------------------------------------------------- 256 Overall default print level: 0 257 Print level for DALTON.STAT: 1 258 259 AO-direct calculation (in sections where implemented) 260 HERMIT 1- and 2-electron integral sections will be executed 261 "Old" integral transformation used (limited to max 255 basis functions) 262 Wave function sections will be executed (SIRIUS module) 263 Dynamic molecular response properties section will be executed (RESPONSE module) 264 -------------------------------------------------------------------------------- 265 266 267 **************************************************************************** 268 *************** Output of molecule and basis set information *************** 269 **************************************************************************** 270 271 272 The two title cards from your ".mol" input: 273 ------------------------------------------------------------------------ 274 1: TOP 275 2: KEK 276 ------------------------------------------------------------------------ 277 278 Coordinates are entered in Angstrom and converted to atomic units. 279 - Conversion factor : 1 bohr = 0.52917721 A 280 281 Atomic type no. 1 282 -------------------- 283 Nuclear charge: 1.00000 284 Number of symmetry independent centers: 2 285 Number of basis sets to read; 2 286 Basis set file used for this atomic type with Z = 1 : 287 "/home/hjj/progs/gitDalton_hjaaj-srdft/build_srdft_intelmpi/basis/3-21G" 288 289 Info about the basis set file: your basis has no documentation. 290 Basis set: 3-21G 291 292 293 SYMGRP: Point group information 294 ------------------------------- 295 296@ Point group: C1 297 298 299 Isotopic Masses 300 --------------- 301 302 H 1.007825 303 H 1.007825 304 305 Total mass: 2.015650 amu 306 Natural abundance: 99.970 % 307 308 Center-of-mass coordinates (a.u.): 1.133836 0.000000 0.000000 309 Center-of-mass coordinates (Angs): 0.600000 0.000000 0.000000 310 311 312 Atoms and basis sets 313 -------------------- 314 315 Number of atom types : 1 316 Total number of atoms: 2 317 318 Basis set used is "3-21G" from the basis set library. 319 320 label atoms charge prim cont basis 321 ---------------------------------------------------------------------- 322 H 2 1.0000 3 2 [3s|2s] 323 ---------------------------------------------------------------------- 324 total: 2 2.0000 6 4 325 ---------------------------------------------------------------------- 326 327 Threshold for neglecting AO integrals: 1.00D-12 328 329 330 Cartesian Coordinates (a.u.) 331 ---------------------------- 332 333 Total number of coordinates: 6 334 H : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 335 H : 4 x 2.2676713500 5 y 0.0000000000 6 z 0.0000000000 336 337 338 Interatomic separations (in Angstrom): 339 -------------------------------------- 340 341 H H 342 ------ ------ 343 H : 0.000000 344 H : 1.200000 0.000000 345 346 347 Max interatomic separation is 1.2000 Angstrom ( 2.2677 Bohr) 348 between atoms 2 and 1, "H " and "H ". 349 350 Min HX interatomic separation is 1.2000 Angstrom ( 2.2677 Bohr) 351 352 353 Bond distances (Angstrom): 354 -------------------------- 355 356 atom 1 atom 2 distance 357 ------ ------ -------- 358 359 360 361 362 Principal moments of inertia (u*A**2) and principal axes 363 -------------------------------------------------------- 364 365 IA 0.000000 1.000000 0.000000 0.000000 366 IB 0.725634 0.000000 1.000000 0.000000 367 IC 0.725634 0.000000 0.000000 1.000000 368 369 370 Rotational constants 371 -------------------- 372 373@ The molecule is linear. 374 375 B = 696465.44 MHz ( 23.231587 cm-1) 376 377 378@ Nuclear repulsion energy : 0.440981009000 Hartree 379 380 381 .---------------------------------------. 382 | Starting in Integral Section (HERMIT) | 383 `---------------------------------------' 384 385 386 387 *************************************************************************************** 388 ****************** Output from **INTEGRALS input processing (HERMIT) ****************** 389 *************************************************************************************** 390 391 392 393 ************************************************************************* 394 ****************** Output from HERMIT input processing ****************** 395 ************************************************************************* 396 397 398 Default print level: 1 399 400 Calculation of one-electron Hamiltonian integrals. 401 402 The following one-electron property integrals are calculated as requested: 403 - overlap integrals 404 - Fermi contact integrals 405 (Dirac delta function integrals) 406 407 Center of mass (bohr): 1.133835674996 0.000000000000 0.000000000000 408 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 409 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 410 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 411 412 Integrals for all indirect spin-spin coupling and/or shielding tensors are calculated. 413 414 415 Set-up from HR2INP: 416 ------------------- 417 418 Print level in TWOINT: 1 419 420 DFT-hybrid : Using a Erf type two-elec. operator 421 with the coupling parameter : ********** 422 * Direct calculation of Fock matrices in AO-basis. 423 * Program controlled screening thresholds used for this. 424 * Separate density screening of Coulomb integral batches 425 * Separate density screening of exchange integral batches 426 427 428 ************************************************************************ 429 ************************** Output from HERINT ************************** 430 ************************************************************************ 431 432 433 434 Nuclear contribution to dipole moments 435 -------------------------------------- 436 437 au Debye C m (/(10**-30) 438 439 x 2.26767135 5.76384528 19.22611836 440 y 0.00000000 0.00000000 0.00000000 441 z 0.00000000 0.00000000 0.00000000 442 443 444 Total CPU time used in HERMIT: 0.00 seconds 445 Total wall time used in HERMIT: 0.00 seconds 446 447 448 .----------------------------------. 449 | End of Integral Section (HERMIT) | 450 `----------------------------------' 451 452 453 454 .--------------------------------------------. 455 | Starting in Wave Function Section (SIRIUS) | 456 `--------------------------------------------' 457 458 459 CI program in use: SIRIUS-CI 460 461 *** Output from Huckel module : 462 463 Using EWMO model: T 464 Using EHT model: F 465 Number of Huckel orbitals each symmetry: 2 466 467 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, 468 which normally is better than Extended Huckel Theory. 469 Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) 470 471 Huckel EWMO eigenvalues for symmetry : 1 472 -0.738080 -0.261920 473 474 SETCI, core memory needed for CI: 475 LCINDX = 38 476 LACIMX = 118 477 LBCIMX = 0 478 479 Number of determinants: 4 480 481 Number of configurations: 4 482 483 Time used in SETCI : 0.02s 484 485 ********************************************************************** 486 *SIRIUS* a direct, restricted step, second order MCSCF program * 487 ********************************************************************** 488 489 490 Date and time (Linux) : Tue Aug 6 15:40:52 2019 491 Host name : adm-110765.pc.sdu.dk 492 493 Title lines from ".mol" input file: 494 TOP 495 KEK 496 497 Print level on unit LUPRI = 2 is 0 498 Print level on unit LUW4 = 2 is 5 499 500@ MC-SCF optimization. 501 502@ Multi-configurational response calculation. 503@ Type: complete active space calculation (CAS). 504 505@ This is a combination run starting with 506@ a restricted, closed shell HF-srDFT hybrid calculation 507@ an MP2 calculation 508 509 Fock matrices are calculated directly without use of integrals on disk. 510 511 Initial molecular orbitals are obtained according to 512 ".MOSTART EWMO " input option 513 514 Wave function specification 515 ============================ 516@ Wave function type --- MC-SCF --- 517@ Number of closed shell electrons 0 518@ Number of electrons in active shells 2 519@ Total charge of the molecule 0 520 521@ Spin multiplicity and 2 M_S 1 0 522@ Total number of symmetries 1 (point group: C1 ) 523@ Reference state symmetry 1 (irrep name : A ) 524 525@ This is a lrWFT-srDFT calculation using the 526@ SRXPBEGWS short range exchange functional 527@ SRCPBEGWS short range correlation functional 528 529@ sr-DFT and exact sr-HF exchange weights: 1.000000 0.000000 530 531 Orbital specifications 532 ====================== 533@ Abelian symmetry species All | 1 534@ | A 535 --- | --- 536@ Inactive orbitals 0 | 0 537@ Active orbitals 2 | 2 538@ Secondary orbitals 2 | 2 539@ Total number of orbitals 4 | 4 540@ Number of basis functions 4 | 4 541 542 -- Initial occupation of symmetries is determined from total charge (only one symmetry!) 543 -- Initial occupation of symmetries is : 544@ Occupied SCF orbitals 1 | 1 545 546 Optimization information 547 ======================== 548@ Number of determinants 4 549@ Number of orbital rotations 4 550 ------------------------------------------ 551@ Total number of variables 8 552 553 Maximum number of macro iterations 25 554 Maximum number of micro iterations 600 555 Threshold for MCSCF gradient 1.00D-05 556 Number of initial trial vectors 1 557 Number of initial CI iterations 3 558 Number of simultaneous trial vectors 1 559 560@ This calculation converges to the lowest state for the specified symmetry and spin species. 561 562 Maximum number of NEO/NR iterations 24 563 564 565 *********************************************** 566 ***** DIIS acceleration of SCF iterations ***** 567 *********************************************** 568 569 C1-DIIS algorithm; max error vectors = 2 570 571 Iter Total energy Error norm Delta(E) DIIS dim. 572 ----------------------------------------------------------------------------- 573 574*** INFO GETGAB: GABSRXXX not found on AOPROPER. Regenerating. 575** Atom H 576* Grid spacing 577 Value chosen: 0.142 578 AH = 10.894356000000000 579 RADERR = 1.0000000000000000E-013 580* Inner grid point: 2.64923E-05 581* Outer point: 582 Value chosen: 9.278 583 Constant c: 1.73693E-04 584 Number of points: 77 585H 1 18514 77 434 586** Atom H 587* Grid spacing 588 Value chosen: 0.142 589 AH = 10.894356000000000 590 RADERR = 1.0000000000000000E-013 591* Inner grid point: 2.64923E-05 592* Outer point: 593 Value chosen: 9.278 594 Constant c: 1.73693E-04 595 Number of points: 77 596H 1 18514 77 434 597 598 Number of grid points in quadrature: 37028 (100.0%) 599 600 601 Ex-sr + Ec-sr -0.0000000012 602 + EJsr = sr Coulomb energy 0.0000000000 603 = Total E(srDFT) -0.0000000012 604 605 606 Corrections needed for correct CI energy evaluation: 607 - 0.5 Tr(Vxc-sr Dcore) 0.0000000012 608 - Tr(Vxc-sr Dval) 0.0000000000 609 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) 0.0000000000 610 1 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -5 1 F 1.16D-01 1.16D-01 611@ 1 -1.05084927127 1.04826D-01 -1.05D+00 1 612 Virial theorem: -V/T = 2.197506 613@ MULPOP H -0.00; H 0.00; 614 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 615 ----------------------------------------------------------------------------- 616 617 Ex-sr + Ec-sr -0.0000000012 618 + EJsr = sr Coulomb energy 0.0000000000 619 = Total E(srDFT) -0.0000000012 620 621 622 Corrections needed for correct CI energy evaluation: 623 - 0.5 Tr(Vxc-sr Dcore) 0.0000000011 624 - Tr(Vxc-sr Dval) 0.0000000000 625 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) 0.0000000000 626 2 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -7 2 F 1.10D-01 1.11D-01 627@ 2 -1.05177824948 2.58699D-02 -9.29D-04 2 628 Virial theorem: -V/T = 2.246110 629@ MULPOP H -0.00; H 0.00; 630 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 631 ----------------------------------------------------------------------------- 632 633 Ex-sr + Ec-sr -0.0000000012 634 + EJsr = sr Coulomb energy 0.0000000000 635 = Total E(srDFT) -0.0000000012 636 637 638 Corrections needed for correct CI energy evaluation: 639 - 0.5 Tr(Vxc-sr Dcore) 0.0000000011 640 - Tr(Vxc-sr Dval) 0.0000000000 641 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) 0.0000000000 642 3 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -7 3 F 1.10D-01 1.10D-01 643@ 3 -1.05183845247 7.69328D-04 -6.02D-05 2 644 Virial theorem: -V/T = 2.261700 645@ MULPOP H -0.00; H 0.00; 646 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 647 ----------------------------------------------------------------------------- 648 649 Ex-sr + Ec-sr -0.0000000012 650 + EJsr = sr Coulomb energy 0.0000000000 651 = Total E(srDFT) -0.0000000012 652 653 654 Corrections needed for correct CI energy evaluation: 655 - 0.5 Tr(Vxc-sr Dcore) 0.0000000011 656 - Tr(Vxc-sr Dval) 0.0000000000 657 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) 0.0000000000 658 4 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -8 4 F 1.10D-01 1.10D-01 659@ 4 -1.05183850576 5.85182D-06 -5.33D-08 2 660 661@ *** DIIS converged in 4 iterations ! 662@ Converged SCF energy, gradient: -1.051838505761 5.85D-06 663 - total time used in SIRFCK : 0.00 seconds 664 665 --- Writing SIRIFC interface file 666 667 CPU and wall time for SCF : 0.447 0.447 668 669 670 ----- Output from SIRIUS MP2 module ----- 671 672 Reference: H.J.Aa.Jensen, P.Jørgensen, H.Ågren, and J.Olsen, 673 J. Chem. Phys. 88, 3834 (1988); 89, 5354 (1988) 674 675 Checking that the closed shell orbitals are canonical Hartree-Fock orbitals 676 677 Number of electrons : 2 678 Closed shell orbitals: 1 679 680 Generating Fock matrix 681 682 Ex-sr + Ec-sr -0.0000000012 683 + EJsr = sr Coulomb energy 0.0000000014 684 = Total E(srDFT) 0.0000000003 685 686 687 Corrections needed for correct CI energy evaluation: 688 - 0.5 Tr(Vxc-sr Dcore) 0.0000000011 689 - Tr(Vxc-sr Dval) 0.0000000000 690 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) 0.0000000000 691 692 Hartree-Fock electronic energy: -1.492819513328 693 Hartree-Fock total energy: -1.051838504328 694 695 Hartree-Fock orbital energies, symmetry 1 ( A ), 1 occupied SCF orbitals 696 697 -0.48068209 0.13468727 1.16287687 1.20918645 698 699 E(LUMO) : 0.13468727 (in symmetry 1) 700 - E(HOMO) : -0.48068209 (in symmetry 1) 701 -------------------------- 702 gap : 0.61536936 703 704---> (Re)generating AOTWOINT 705---> and (re)generating AOSR2INT 706 707 708 ************************************************************************ 709 ************************** Output from HERINT ************************** 710 ************************************************************************ 711 712 713 Threshold for neglecting two-electron integrals: 1.00D-12 714 HERMIT - Number of two-electron integrals written: 55 (100.0% ) 715 HERMIT - Megabytes written: 0.007 716 717 718 Threshold for neglecting two-electron integrals: 1.00D-12 719 HERMIT - Number of two-electron integrals written: 55 (100.0% ) 720 HERMIT - Megabytes written: 0.007 721 722 723 2-el. integral transformation level 5: Total CPU and WALL times (sec) 0.001 0.001 724 725 MP2 move 0.029398 electrons to unoccupied HF orbitals 726 727 728@ Short-range Hartree-Fock total energy : -1.0518385043 729@ + MP2 contribution from long-range integrals : -0.0233222164 730@ = short-range MP2 second order energy : -1.0751607207 731 732 ******************************************************* 733 MP2-SRDFT natural orbitals: Short-range self-consistent 734 contributions are NOT taken into account. 735 ******************************************************* 736 737 Natural orbital occupation numbers, symmetry 1 (irrep A ) 738 Sum = 2.00000000; RHF = 2.00000000; Difference = 0.00000000 739 740 1.97076640 0.02763036 0.00114655 0.00045669 741 742 Time used for MP2 natural orbitals : 0.111 CPU seconds, 0.111 wall seconds. 743 744 CPU and wall time for MP2 : 0.111 0.111 745 746 747 SIRIUS MC-srDFT optimization (SIROPT) 748 ================================================ 749 750 751 Fock matrix screening setting for SIRCNO: IFTHRS = 9 752 753 754 ----- Output from SIRIUS CI module (CICTL) ----- 755 756 757 758 759 2-el. integral transformation level 0: Total CPU and WALL times (sec) 0.000 0.000 760 761 (CIST1) 4 lowest diagonal elements: 762 763 Element no. Config.no. Active energy Total energy 764 765 1 : 1 -1.4925877147 -1.0516067057 766 2 : 2 -1.1219074251 -0.6809264161 767 3 : 3 -1.1219074251 -0.6809264161 768 4 : 4 -0.7170532023 -0.2760721933 769 770 771 Convergence threshold for CI optimization : 0.00000500 772 773 774 The requested root number is now converged. 775 776 777 *** CI converged in 2 iterations. 778 779 780SR 0-el. energy for input .STATE 1 781------------------------------------- 782 783 SR core Hartree energy : 0.000000000000 784 - SR valence Hartree energy : -0.000000001477 785 + SR Exchange-correlation : -0.000000001193 786 - SR Exchange-correlation pot.: 0.000000002306 787 788 = Total eff. SR 0-el. energy : -0.000000000364 789 790CI-DFT energy for state no. 1 791------------------------------------- 792 793 SR eff. 1-el. energy : 0.000000000648 794 SR total Hartree energy : 0.000000001477 795 SR eff. total DFT energy : 0.000000000284 796 LR total CI energy : -1.089740492692 797 798 Total CI-DFT energy : -1.089740492408 799 800 Decomposition of the auxiliary CI-srDFT energy: 801 ELRCI : -1.089740492692 802 EMYDFTAUX : 0.000000000000 803 ESRDV : 0.000000000648 804 POTNUC : 0.440981009000 805 806 807 Auxiliary CI-srDFT energy for root 1: -1.530721501044 808 809 810@ Final CI energies and residuals in symmetry 1 (irrep A ) 811@ 1 -1.089740492407894 2.36D-16 812 813 --- OUTPUT FROM SIRCNO Keyword = FD+NO 814 815 816 Ex-sr + Ec-sr -0.0000000012 817 + EJsr = sr Coulomb energy 0.0000000006 818 = Total E(srDFT) -0.0000000006 819 820 821 Corrections needed for correct CI energy evaluation: 822 - 0.5 Tr(Vxc-sr Dcore) -0.0000000000 823 - Tr(Vxc-sr Dval) 0.0000000024 824 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) -0.0000000006 825 826 Occupations of CAS natural orbitals: 827 828 Symmetry 1 ( irrep A in C1 ) 829 830 1.910463269 0.089536731 831 832 833 --- MACRO ITERATION 1 --- 834 -------------------------- 835 836 2-el. integral transformation level 3: Total CPU and WALL times (sec) 0.000 0.001 837 838 Fock matrix screening setting for this macro iteration: 10^( -9) 839 840 Ex-sr + Ec-sr -0.0000000012 841 + EJsr = sr Coulomb energy 0.0000000006 842 = Total E(srDFT) -0.0000000006 843 844 845 Corrections needed for correct CI energy evaluation: 846 - 0.5 Tr(Vxc-sr Dcore) -0.0000000000 847 - Tr(Vxc-sr Dval) 0.0000000024 848 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) -0.0000000006 849 850 Total MC-srDFT energy : -1.089740493334466 (MACRO 1) 851 852 - Nuclear repulsion : 0.440981009000000 853 - Inactive energy : 0.000000000000000 854 - Active energy : -1.530721502885380 855 - srDFT effective energy : 0.000000000550915 856 857 Norm of total gradient : 0.049733992108 858 - of CI gradient : 0.000000000635 859 - of orbital gradient : 0.049733992108 860 Virial theorem: -V/T = 2.196450 861@ MULPOP H -0.00; H 0.00; 862 863 Residual norm when dim(red L) = 4 864 NEO root CSF orbital total 865 1 0.00000000 0.00000000 0.00000000 converged 866 867 (NEONEX) NEO vector is converged. 868 869 --- OUTPUT FROM SIRCNO Keyword = FD+NO 870 871 872 Ex-sr + Ec-sr -0.0000000012 873 + EJsr = sr Coulomb energy 0.0000000006 874 = Total E(srDFT) -0.0000000006 875 876 877 Corrections needed for correct CI energy evaluation: 878 - 0.5 Tr(Vxc-sr Dcore) -0.0000000000 879 - Tr(Vxc-sr Dval) 0.0000000024 880 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) -0.0000000006 881 882 Occupations of CAS natural orbitals: 883 884 Symmetry 1 ( irrep A in C1 ) 885 886 1.900486918 0.099513082 887 888 889 --- MACRO ITERATION 2 --- 890 -------------------------- 891 892 2-el. integral transformation level 3: Total CPU and WALL times (sec) 0.000 0.000 893 894 Fock matrix screening setting for this macro iteration: 10^( -9) 895 896 Ex-sr + Ec-sr -0.0000000012 897 + EJsr = sr Coulomb energy 0.0000000006 898 = Total E(srDFT) -0.0000000006 899 900 901 Corrections needed for correct CI energy evaluation: 902 - 0.5 Tr(Vxc-sr Dcore) -0.0000000000 903 - Tr(Vxc-sr Dval) 0.0000000024 904 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) -0.0000000006 905 906 Total MC-srDFT energy : -1.090241350027877 (MACRO 2) 907 908 - Nuclear repulsion : 0.440981009000000 909 - Inactive energy : 0.000000000000000 910 - Active energy : -1.531222359564297 911 - srDFT effective energy : 0.000000000536420 912 913 Norm of total gradient : 0.002482362750 914 - of CI gradient : 0.001977150172 915 - of orbital gradient : 0.001501000339 916 Virial theorem: -V/T = 2.177357 917@ MULPOP H -0.00; H 0.00; 918 919 Residual norm when dim(red L) = 4 920 NEO root CSF orbital total 921 1 0.00000000 0.00000000 0.00000000 converged 922 923 (NEONEX) NEO vector is converged. 924 925 --- OUTPUT FROM SIRCNO Keyword = FD+NO 926 927 928 Ex-sr + Ec-sr -0.0000000012 929 + EJsr = sr Coulomb energy 0.0000000006 930 = Total E(srDFT) -0.0000000006 931 932 933 Corrections needed for correct CI energy evaluation: 934 - 0.5 Tr(Vxc-sr Dcore) -0.0000000000 935 - Tr(Vxc-sr Dval) 0.0000000024 936 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) -0.0000000006 937 938 Occupations of CAS natural orbitals: 939 940 Symmetry 1 ( irrep A in C1 ) 941 942 1.902249553 0.097750447 943 944 945 --- MACRO ITERATION 3 --- 946 -------------------------- 947 948 2-el. integral transformation level 3: Total CPU and WALL times (sec) 0.000 0.000 949 950 Fock matrix screening setting for this macro iteration: 10^( -9) 951 952 Ex-sr + Ec-sr -0.0000000012 953 + EJsr = sr Coulomb energy 0.0000000006 954 = Total E(srDFT) -0.0000000006 955 956 957 Corrections needed for correct CI energy evaluation: 958 - 0.5 Tr(Vxc-sr Dcore) -0.0000000000 959 - Tr(Vxc-sr Dval) 0.0000000024 960 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) -0.0000000006 961 962 Total MC-srDFT energy : -1.090247604317479 (MACRO 3) 963 964 - Nuclear repulsion : 0.440981009000000 965 - Inactive energy : 0.000000000000000 966 - Active energy : -1.531228613855171 967 - srDFT effective energy : 0.000000000537691 968 969 Norm of total gradient : 0.000030830079 970 - of CI gradient : 0.000016104992 971 - of orbital gradient : 0.000026289219 972 Virial theorem: -V/T = 2.177363 973@ MULPOP H -0.00; H 0.00; 974 975 Residual norm when dim(red L) = 4 976 NEO root CSF orbital total 977 1 0.00000000 0.00000000 0.00000000 converged 978 979 (NEONEX) NEO vector is converged. 980 981 --- OUTPUT FROM SIRCNO Keyword = FD+NO 982 983 984 Ex-sr + Ec-sr -0.0000000012 985 + EJsr = sr Coulomb energy 0.0000000006 986 = Total E(srDFT) -0.0000000006 987 988 989 Corrections needed for correct CI energy evaluation: 990 - 0.5 Tr(Vxc-sr Dcore) -0.0000000000 991 - Tr(Vxc-sr Dval) 0.0000000024 992 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) -0.0000000006 993 994 Occupations of CAS natural orbitals: 995 996 Symmetry 1 ( irrep A in C1 ) 997 998 1.902269455 0.097730545 999 1000 1001 --- MACRO ITERATION 4 --- 1002 -------------------------- 1003 1004 2-el. integral transformation level 3: Total CPU and WALL times (sec) 0.000 0.000 1005 1006 Fock matrix screening setting for this macro iteration: 10^( -9) 1007 1008 Ex-sr + Ec-sr -0.0000000012 1009 + EJsr = sr Coulomb energy 0.0000000006 1010 = Total E(srDFT) -0.0000000006 1011 1012 1013 Corrections needed for correct CI energy evaluation: 1014 - 0.5 Tr(Vxc-sr Dcore) -0.0000000000 1015 - Tr(Vxc-sr Dval) 0.0000000024 1016 - 0.5 Tr( (Jsr+HFXFAC*Ksr) Dval ) -0.0000000006 1017 1018 Total MC-srDFT energy : -1.090247605615059 (MACRO 4) 1019 1020 - Nuclear repulsion : 0.440981009000000 1021 - Inactive energy : 0.000000000000000 1022 - Active energy : -1.531228615152764 1023 - srDFT effective energy : 0.000000000537705 1024 1025 Norm of total gradient : 0.000000007467 1026 - of CI gradient : 0.000000005571 1027 - of orbital gradient : 0.000000004972 1028 Virial theorem: -V/T = 2.177357 1029@ MULPOP H -0.00; H 0.00; 1030 1031 *** Optimization control: MC-srDFT converged *** 1032 Number of macro iterations used 4 1033 Number of micro iterations used 9 1034 Total number of CPU seconds used 2.40 1035 1036 CPU and wall time for MCSCF : 2.405 2.405 1037 1038 1039 .----------------------------------------. 1040 | --- SIRIUS OPTIMIZATION STATISTICS --- | 1041 `----------------------------------------' 1042 1043 1044 1045 Date and time (Linux) : Tue Aug 6 15:40:55 2019 1046 Host name : adm-110765.pc.sdu.dk 1047 1048 1049 ITER ITMIC EMCSCF GRDNRM RATIO STPLNG 1050 --------------------------------------------------------------------- 1051 1 3 -1.089740493334 0.0497339921 0.000000 0.0550322111 1052 2 3 -1.090241350028 0.0024823627 0.936037 0.0062531815 1053 3 3 -1.090247604317 0.0000308301 1.009318 0.0000964999 1054 4 0 -1.090247605615 0.0000000075 1.000141 0.0000000000 1055 1056 1057 ITER INDGCM GCIMAX GCINRM INDGOM GOBMAX GOBNRM GRDNRM 1058 ------------------------------------------------------------------------------ 1059 1 4 -0.000000 0.000000 2 -0.048073 0.049734 0.049734 1060 2 4 -0.001927 0.001977 3 0.001412 0.001501 0.002482 1061 3 4 -0.000016 0.000016 3 0.000024 0.000026 0.000031 1062 4 4 -0.000000 0.000000 3 0.000000 0.000000 0.000000 1063 1064 1065 ITER ITMIC NCLIN NOLIN TIMMAC TIMITR TIMMIC TIMLIN TIMMIC/ITMIC 1066 ------------------------------------------------------------------------------ 1067 1068 1 3 1 2 0.69 0.00 0.58 0.47 0.19 1069 2 3 1 2 0.68 0.00 0.57 0.46 0.19 1070 3 3 1 2 0.72 0.00 0.62 0.51 0.21 1071 4 0 0 0 0.11 0.00 0.00 0.00 1072 1073 1074 ITER EMY EACTIV EMCSCF 1075 1076 1 0.000000000551 -1.530721502885 -1.089740493334 1077 2 0.000000000536 -1.531222359564 -1.090241350028 1078 3 0.000000000538 -1.531228613855 -1.090247604317 1079 4 0.000000000538 -1.531228615153 -1.090247605615 1080 1081 1082 ITER DEPRED DEACT RATIO 1083 1084 1 0.000000000000 0.000000000000 0.000000000000 1085 2 -0.000535082287 -0.000500856693 0.936036766728 1086 3 -0.000006196552 -0.000006254290 1.009317637484 1087 4 -0.000000001297 -0.000000001298 1.000140982179 1088 1089 1090 ITER BETA GAMMA STPLNG RTRUST 1091 1092 1 0.20000000 1.00000000 0.055032211083 0.700000000000 1093 2 0.20000000 1.00000000 0.006253181545 0.700000000000 1094 3 0.20000000 1.00000000 0.000096499890 0.700000000000 1095 4 0.00000000 0.00000000 0.000000000000 0.700000000000 1096 1097 1098 Reduced L root no. 1 1099 ITER EVAL EVEC(1) EVEC(2) EVEC(3) 1100 ---------------------------------------------------------------------------- 1101 1 -0.000042801398 0.999939434618 -0.010737745785 -0.002351458829 1102 2 -0.000000495723 0.999999217955 -0.000407028878 -0.001181930329 1103 3 -0.000000000104 0.999999999814 -0.000004615640 -0.000018730647 1104 4 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1105 1106 1107 .-----------------------------------. 1108 | --- Final results from SIRIUS --- | 1109 `-----------------------------------' 1110 1111 1112@ Spin multiplicity: 1 1113@ Spatial symmetry: 1 ( irrep A in C1 ) 1114@ Total charge of molecule: 0 1115@ State number: 1 1116 1117@ Final MC-SRDFT energy: -1.090247605615 1118@ Nuclear repulsion: 0.440981009000 1119@ Electronic energy: -1.531228614615 1120 1121@ Final gradient norm: 0.000000007467 1122 1123 1124 Date and time (Linux) : Tue Aug 6 15:40:55 2019 1125 Host name : adm-110765.pc.sdu.dk 1126 1127 Occupancies of natural orbitals 1128 ------------------------------- 1129 1130 Symmetry 1 ( A ) -- Total occupation in this symmetry is 2.000000000 1131 1132 1.902269455 0.097730545 1133 1134File label for MO orbitals: 6Aug19 (CNOORB) 1135 1136 (Only coefficients > 0.0100 are printed.) 1137 1138 Molecular orbitals for symmetry species 1 (A ) 1139 ------------------------------------------------ 1140 1141 Orbital 1 2 3 4 1142 1 H :1s 0.2438 -0.4339 0.8269 0.9172 1143 2 H :1s 0.3947 -0.6184 -1.3045 -0.6749 1144 3 H :1s 0.2438 0.4339 -0.8269 0.9172 1145 4 H :1s 0.3947 0.6184 1.3045 -0.6749 1146 1147 Printout of CI-coefficients abs greater than 0.05000 for root 1 1148 *** NOTE: this root is the reference state *** 1149 1150 1151 Printout of coefficients in interval 0.3162E+00 to 0.1000E+01 1152 ============================================================== 1153 1154 Coefficient of determinant 1 is 0.97526136 9.75261364E-01 1155 alpha-string: 1 1156 beta-string: 1 1157 1158 1159 Printout of coefficients in interval 0.1000E+00 to 0.3162E+00 1160 ============================================================== 1161 1162 Coefficient of determinant 4 is -0.22105491 -2.21054908E-01 1163 alpha-string: 2 1164 beta-string: 2 1165 1166 1167 Printout of coefficients in interval 0.5000E-01 to 0.1000E+00 1168 ============================================================== 1169 ( no coefficients ) 1170 1171 Norm of printed part of CI vector .. 1.00000000 1172 1173 Magnitude of CI coefficients 1174 ============================ 1175 1176 ( Ranges are relative to norm of vector : 1.00E+00 ) 1177 1178 10- 1 to 10- 0 2 0.10000000E+01 0.10000000E+01 1179 Number of coefficients less than 10^-11 times norm is 2 1180 1181 Total CPU time used in SIRIUS : 2.96 seconds 1182 Total wall time used in SIRIUS : 2.97 seconds 1183 1184 1185 Date and time (Linux) : Tue Aug 6 15:40:55 2019 1186 Host name : adm-110765.pc.sdu.dk 1187 1188 1189 .---------------------------------------. 1190 | End of Wave Function Section (SIRIUS) | 1191 `---------------------------------------' 1192 1193 1194 1195 .------------------------------------------------. 1196 | Starting in Dynamic Property Section (RESPONS) | 1197 `------------------------------------------------' 1198 1199 1200 ---------------------------------------------------------------------------------------- 1201 RESPONSE - an MCSCF, MC-srDFT, DFT, SOPPA and SOPPA-srDFT response property program 1202 ---------------------------------------------------------------------------------------- 1203 1204 1205 -------- OUTPUT FROM RESPONSE INPUT PROCESSING -------- 1206 1207 1208 1209 1210 Linear Response calculation 1211 --------------------------- 1212 1213 Print level : IPRLR = 2 1214 Maximum number of iterations : MAXITL = 60 1215 Threshold for relative convergence : THCLR = 1.000D-03 1216 Maximum iterations in optimal orbital algorithm: MAXITO = 5 1217 1218 1 B-frequencies 0.000000D+00 1219 1220 2 second order properties calculated with symmetry no. 1 and labels: 1221 1222 FC H 001 1223 FC H 002 1224 1225 TRACTL_1: Integral transformation abandoned, the required MO integrals are already available. 1226 1227 2-el. integral transformation level 3: Total CPU and WALL times (sec) 0.000 0.000 1228 1229 Sorting integrals to Dirac format: Total CPU and WALL times (sec) 0.000 0.000 1230 1231 1232 MCSCF energy : -1.090247605615059 1233 -- inactive part : 0.000000000537705 1234 -- active part : -1.531228615152764 1235 -- nuclear repulsion : 0.440981009000000 1236 1237 1238 ************************************* 1239 *** MC-srDFT response calculation *** 1240 ************************************* 1241 1242 ---------------------------------------------------------------- 1243 ----- Linear response calculation 1244 ----- Symmetry of excitation/property operator(s) 1 ( A ) 1245 ---------------------------------------------------------------- 1246 1247 Number of excitations of this symmetry 0 1248 Number of response properties of this symmetry 2 1249 Number of C6/C8 properties of this symmetry 0 1250 1251 1252 Perturbation symmetry. KSYMOP: 1 1253 Perturbation spin symmetry.TRPLET: T 1254 Orbital variables. KZWOPT: 4 1255 Configuration variables. KZCONF: 4 1256 Total number of variables. KZVAR : 8 1257 1258 1259 RSPLR -- linear response calculation for symmetry 1 ( A ) 1260 RSPLR -- operator label : FC H 001 1261 RSPLR -- operator spin : 0 1262 RSPLR -- frequencies : 0.000000 1263 1264 1265 1266 --- SOLVING SETS OF LINEAR EQUATIONS FOR LINEAR RESPONSE PROPERTIES --- 1267 1268 Operator symmetry = 1 ( A ); triplet = T 1269 1270 1271 ** RSPCTL MICROITERATION NUMBER 1 1272 1273 No. Residual tot., conf., and orb. Bnorm Frequency 1274 ---------------------------------------------------------------- 1275 1 2.76748D+00 8.60D-16 2.77D+00 1.45D+01 0.00000D+00 1276 1277 ** RSPCTL MICROITERATION NUMBER 2 1278 1279 No. Residual tot., conf., and orb. Bnorm Frequency 1280 ---------------------------------------------------------------- 1281 1 2.25371D-01 8.31D-16 2.25D-01 1.66D+01 0.00000D+00 1282 1283 ** RSPCTL MICROITERATION NUMBER 3 1284 1285 No. Residual tot., conf., and orb. Bnorm Frequency 1286 ---------------------------------------------------------------- 1287 1 3.49566D-05 8.31D-16 3.50D-05 1.65D+01 0.00000D+00 1288 1289 *** THE REQUESTED 1 SOLUTION VECTORS CONVERGED 1290 1291 Convergence of RSP solution vectors, threshold = 1.00D-03 1292 --------------------------------------------------------------- 1293 (dimension of paired reduced space: 8) 1294 RSP solution vector no. 1; norm of residual 2.12D-06 1295 1296 *** RSPCTL MICROITERATIONS CONVERGED 1297 1298 1299 RSPLR -- linear response calculation for symmetry 1 ( A ) 1300 RSPLR -- operator label : FC H 002 1301 RSPLR -- operator spin : 0 1302 RSPLR -- frequencies : 0.000000 1303 1304 1305 1306 --- SOLVING SETS OF LINEAR EQUATIONS FOR LINEAR RESPONSE PROPERTIES --- 1307 1308 Operator symmetry = 1 ( A ); triplet = T 1309 1310 1311 ** RSPCTL MICROITERATION NUMBER 1 1312 1313 No. Residual tot., conf., and orb. Bnorm Frequency 1314 ---------------------------------------------------------------- 1315 1 2.76748D+00 7.02D-16 2.77D+00 1.45D+01 0.00000D+00 1316 1317 ** RSPCTL MICROITERATION NUMBER 2 1318 1319 No. Residual tot., conf., and orb. Bnorm Frequency 1320 ---------------------------------------------------------------- 1321 1 2.25371D-01 6.66D-16 2.25D-01 1.66D+01 0.00000D+00 1322 1323 ** RSPCTL MICROITERATION NUMBER 3 1324 1325 No. Residual tot., conf., and orb. Bnorm Frequency 1326 ---------------------------------------------------------------- 1327 1 3.49566D-05 9.42D-16 3.50D-05 1.65D+01 0.00000D+00 1328 1329 *** THE REQUESTED 1 SOLUTION VECTORS CONVERGED 1330 1331 Convergence of RSP solution vectors, threshold = 1.00D-03 1332 --------------------------------------------------------------- 1333 (dimension of paired reduced space: 8) 1334 RSP solution vector no. 1; norm of residual 2.12D-06 1335 1336 *** RSPCTL MICROITERATIONS CONVERGED 1337 1338 1339 Final output of second order properties from linear response 1340 ------------------------------------------------------------ 1341 1342 1343@ Spin symmetry of operators: triplet 1344 1345 Note that minus the linear response function: - << A; B >>(omega) is printed. 1346 The results are of quadratic accuracy using Sellers formula. 1347 1348@ FREQUENCY INDEPENDENT SECOND ORDER PROPERTIES 1349 1350@ -<< FC H 001 ; FC H 001 >> = 7.140539047242E+01 1351@ -<< FC H 001 ; FC H 002 >> = -4.130157718488E+01 1352@ -<< FC H 002 ; FC H 002 >> = 7.140539047242E+01 1353 1354 1355 Time used in linear response calculation is 1.29 CPU seconds for symmetry 1 1356 1357 Total CPU time used in RESPONSE: 1.29 seconds 1358 Total wall time used in RESPONSE: 1.30 seconds 1359 1360 1361 .-------------------------------------------. 1362 | End of Dynamic Property Section (RESPONS) | 1363 `-------------------------------------------' 1364 1365 Total CPU time used in DALTON: 4.27 seconds 1366 Total wall time used in DALTON: 4.27 seconds 1367 1368 1369 Date and time (Linux) : Tue Aug 6 15:40:56 2019 1370 Host name : adm-110765.pc.sdu.dk 1371