1 2 3 ************************************************************************ 4 *************** Dalton - An Electronic Structure Program *************** 5 ************************************************************************ 6 7 This is output from DALTON (Release Dalton2013 patch 0) 8 ---------------------------------------------------------------------------- 9 NOTE: 10 11 Dalton is an experimental code for the evaluation of molecular 12 properties using (MC)SCF, DFT, CI, and CC wave functions. 13 The authors accept no responsibility for the performance of 14 the code or for the correctness of the results. 15 16 The code (in whole or part) is provided under a licence and 17 is not to be reproduced for further distribution without 18 the written permission of the authors or their representatives. 19 20 See the home page "http://daltonprogram.org" for further information. 21 22 If results obtained with this code are published, 23 the appropriate citations would be both of: 24 25 K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, 26 L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, 27 P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, 28 J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, 29 H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, 30 H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, 31 E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, 32 B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, 33 J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, 34 S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, 35 K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, 36 K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, 37 P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, 38 M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, 39 S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, 40 P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, 41 S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, 42 A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, 43 A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, 44 L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, 45 M. Ziolkowski and H. Agren. 46 The Dalton quantum chemistry program system. 47 WIREs Comput. Mol. Sci. 2013. doi: 10.1002/wcms.1172 48 49 and 50 51 Dalton, a Molecular Electronic Structure Program, 52 Release DALTON2013.0 (2013), see http://daltonprogram.org 53 ---------------------------------------------------------------------------- 54 55 Authors in alphabetical order (major contribution(s) in parenthesis): 56 57 Kestutis Aidas, Vilnius University, Lithuania (QM/MM) 58 Celestino Angeli, University of Ferrara, Italy (NEVPT2) 59 Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) 60 Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) 61 Radovan Bast, KTH Stockholm Sweden (DALTON installation and execution frameworks) 62 Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) 63 Ove Christiansen, Aarhus University, Denmark (CC module) 64 Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) 65 Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) 66 Paal Dahle, University of Oslo, Norway (Parallelization) 67 Erik K. Dalskov, UNI-C, Denmark (SOPPA) 68 Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) 69 Janus J. Eriksen, Aarhus University, Denmark (PE-MP2/SOPPA, TDA) 70 Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) 71 Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) 72 Heike Fliegl, University of Oslo, Norway (CCSD(R12)) 73 Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) 74 Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) 75 Christof Haettig, Ruhr-University Bochum, Germany (CC module) 76 Kasper Hald, Aarhus University, Denmark (CC module) 77 Asger Halkier, Aarhus University, Denmark (CC module) 78 Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) 79 Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) 80 Alf Christian Hennum, University of Oslo, Norway (Parity violation) 81 Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) 82 Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) 83 Maria Francesca Iozzi, University of Oslo, Norway (RPA) 84 Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) 85 Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) 86 Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) 87 Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) 88 Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) 89 Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) 90 Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) 91 Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) 92 Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) 93 Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) 94 Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding, QM/MM) 95 Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) 96 Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) 97 Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) 98 Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) 99 Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) 100 Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) 101 Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) 102 Patrick Norman, Linkoeping University, Sweden (Cubic response and complex response in RESPONS) 103 Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) 104 Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding, PE library, QM/MM) 105 Anders Osted, Copenhagen University, Denmark (QM/MM) 106 Martin J. Packer, University of Sheffield, UK (SOPPA) 107 Filip Pawlowski, Kazimierz Wielki University Poland (CC3) 108 Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) 109 Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) 110 Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) 111 Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) 112 Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) 113 Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) 114 Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) 115 Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) 116 Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) 117 Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) 118 Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) 119 Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) 120 Kristian Sneskov, Aarhus University, Denmark (QM/MM, PE-CC) 121 Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM) 122 K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) 123 Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) 124 Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) 125 David P. Tew, University of Bristol, England (CCSD(R12)) 126 Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) 127 David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) 128 Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) 129 -------------------------------------------------------------------------------- 130 131 Date and time (Linux) : Sun Sep 8 20:42:43 2013 132 Host name : lpqlx131.ups-tlse.fr 133 134 * Work memory size : 64000000 = 488.28 megabytes. 135 136 * Directories for basis set searches: 137 1) /home/bast/DALTON-2013.0-Source/build/test_cc3_CARBON_asym_pol 138 2) /home/bast/DALTON-2013.0-Source/build/basis 139 140 141Compilation information 142----------------------- 143 144 Who compiled | bast 145 Host | lpqlx131.ups-tlse.fr 146 System | Linux-3.8.5-201.fc18.x86_64 147 CMake generator | Unix Makefiles 148 Processor | x86_64 149 64-bit integers | OFF 150 MPI | OFF 151 Fortran compiler | /usr/bin/gfortran 152 Fortran compiler version | GNU Fortran (GCC) 4.7.2 20121109 (Red Hat 4.7.2-8) 153 C compiler | /usr/bin/gcc 154 C compiler version | gcc (GCC) 4.7.2 20121109 (Red Hat 4.7.2-8) 155 C++ compiler | /usr/bin/g++ 156 C++ compiler version | g++ (GCC) 4.7.2 20121109 (Red Hat 4.7.2-8) 157 Static linking | OFF 158 Last Git revision | f34203295a86316e27f9e7b44f9b6769c4a046c0 159 Configuration time | 2013-09-08 20:31:27.952056 160 161 162 Content of the .dal input file 163 ---------------------------------- 164 165**DALTON 166.RUN WAVE FUNCTIONS 167**INTEGRAL 168.DIPLEN 169.THETA 170.QUADRU 171**WAVE FUNCTION 172.CC 173*SCF INPUT 174.THRESH 175 1.0D-12 176.NODIIS 177*ORBITAL INPUT 178.NOSUPSYM 179.MOSTART 180.H1DIAG 181*CC INP 182.CC3 183.PRINT 184 1 185.THRENR 1861.0D-12 187.THRLEQ 1881.0D-12 189.MAX IT 190 100 191*CCLR 192.ASYMSD 193.OPERATOR 194XYQUADRUXYQUADRU 195.FREQUE 196 2 1970.00 0.50 198**END OF DALTON 199 200 201 Content of the .mol file 202 ---------------------------- 203 204INTGRL 205C atom 206CC3 polarizability (asymmetric) 207 1 0 3 X Y Z 208 6. 1 2 0 1 209C 0.0 0.0 0.0 210 3 2 211 1.3148331 0.15591627 0.0 212 0.3055389 0.60768372 0.0 213 0.0993707 0.00000000 1.0 214 215 216 ******************************************************************* 217 *********** Output from DALTON general input processing *********** 218 ******************************************************************* 219 220 -------------------------------------------------------------------------------- 221 Overall default print level: 0 222 Print level for DALTON.STAT: 1 223 224 HERMIT 1- and 2-electron integral sections will be executed 225 "Old" integral transformation used (limited to max 255 basis functions) 226 Wave function sections will be executed (SIRIUS module) 227 -------------------------------------------------------------------------------- 228 229 230 **************************************************************************** 231 *************** Output of molecule and basis set information *************** 232 **************************************************************************** 233 234 235 The two title cards from your ".mol" input: 236 ------------------------------------------------------------------------ 237 1: C atom 238 2: CC3 polarizability (asymmetric) 239 ------------------------------------------------------------------------ 240 241 Atomic type no. 1 242 -------------------- 243 Nuclear charge: 6.00000 244 Number of symmetry independent centers: 1 245 Number of basis sets to read; 1 246 247 248 SYMGRP: Point group information 249 ------------------------------- 250 251Point group: D2h 252 253 * The point group was generated by: 254 255 Reflection in the yz-plane 256 Reflection in the xz-plane 257 Reflection in the xy-plane 258 259 * Group multiplication table 260 261 | E C2z C2y C2x i Oxy Oxz Oyz 262 -----+---------------------------------------- 263 E | E C2z C2y C2x i Oxy Oxz Oyz 264 C2z | C2z E C2x C2y Oxy i Oyz Oxz 265 C2y | C2y C2x E C2z Oxz Oyz i Oxy 266 C2x | C2x C2y C2z E Oyz Oxz Oxy i 267 i | i Oxy Oxz Oyz E C2z C2y C2x 268 Oxy | Oxy i Oyz Oxz C2z E C2x C2y 269 Oxz | Oxz Oyz i Oxy C2y C2x E C2z 270 Oyz | Oyz Oxz Oxy i C2x C2y C2z E 271 272 * Character table 273 274 | E C2z C2y C2x i Oxy Oxz Oyz 275 -----+---------------------------------------- 276 Ag | 1 1 1 1 1 1 1 1 277 B3u | 1 -1 -1 1 -1 1 1 -1 278 B2u | 1 -1 1 -1 -1 1 -1 1 279 B1g | 1 1 -1 -1 1 1 -1 -1 280 B1u | 1 1 -1 -1 -1 -1 1 1 281 B2g | 1 -1 1 -1 1 -1 1 -1 282 B3g | 1 -1 -1 1 1 -1 -1 1 283 Au | 1 1 1 1 -1 -1 -1 -1 284 285 * Direct product table 286 287 | Ag B3u B2u B1g B1u B2g B3g Au 288 -----+---------------------------------------- 289 Ag | Ag B3u B2u B1g B1u B2g B3g Au 290 B3u | B3u Ag B1g B2u B2g B1u Au B3g 291 B2u | B2u B1g Ag B3u B3g Au B1u B2g 292 B1g | B1g B2u B3u Ag Au B3g B2g B1u 293 B1u | B1u B2g B3g Au Ag B3u B2u B1g 294 B2g | B2g B1u Au B3g B3u Ag B1g B2u 295 B3g | B3g Au B1u B2g B2u B1g Ag B3u 296 Au | Au B3g B2g B1u B1g B2u B3u Ag 297 298 299 Isotopic Masses 300 --------------- 301 302 C 12.000000 303 304 Total mass: 12.000000 amu 305 Natural abundance: 98.900 % 306 307 Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 308 309 310 Atoms and basis sets 311 -------------------- 312 313 Number of atom types : 1 314 Total number of atoms: 1 315 316 label atoms charge prim cont basis 317 ---------------------------------------------------------------------- 318 C 1 6.0000 9 6 [3p|2p] 319 ---------------------------------------------------------------------- 320 total: 1 6.0000 9 6 321 ---------------------------------------------------------------------- 322 323 Threshold for neglecting AO integrals: 1.00D-12 324 325 326 Cartesian Coordinates (a.u.) 327 ---------------------------- 328 329 Total number of coordinates: 3 330 C : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 331 332 333 Symmetry Coordinates 334 -------------------- 335 336 Number of coordinates in each symmetry: 0 1 1 0 1 0 0 0 337 338 Symmetry B3u ( 2) 339 340 1 C x 1 341 342 Symmetry B2u ( 3) 343 344 2 C y 2 345 346 Symmetry B1u ( 5) 347 348 3 C z 3 349 350 351@ This is an atomic calculation. 352 353 354 Symmetry Orbitals 355 ----------------- 356 357 Number of orbitals in each symmetry: 0 2 2 0 2 0 0 0 358 359 360 No orbitals in symmetry Ag ( 1) 361 362 363 Symmetry B3u( 2) 364 365 1 C 2px 1 366 2 C 2px 4 367 368 369 Symmetry B2u( 3) 370 371 3 C 2py 2 372 4 C 2py 5 373 374 375 No orbitals in symmetry B1g( 4) 376 377 378 Symmetry B1u( 5) 379 380 5 C 2pz 3 381 6 C 2pz 6 382 383 384 No orbitals in symmetry B2g( 6) 385 386 387 No orbitals in symmetry B3g( 7) 388 389 390 No orbitals in symmetry Au ( 8) 391 392 Symmetries of electric field: B3u(2) B2u(3) B1u(5) 393 394 Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) 395 396 397 .---------------------------------------. 398 | Starting in Integral Section (HERMIT) | 399 `---------------------------------------' 400 401 402 403 ************************************************************************* 404 ****************** Output from HERMIT input processing ****************** 405 ************************************************************************* 406 407 408 Default print level: 1 409 410 * Nuclear model: Point charge 411 412 Calculation of one- and two-electron Hamiltonian integrals. 413 414 The following one-electron property integrals are calculated as requested: 415 - overlap integrals 416 - dipole length integrals 417 - quadrupole moment integrals 418 - traceless quadrupole moment integrals 419 420 Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 421 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 422 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 423 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 424 425 426 ************************************************************************ 427 ************************** Output from HERINT ************************** 428 ************************************************************************ 429 430 431 Threshold for neglecting two-electron integrals: 1.00D-12 432 Number of two-electron integrals written: 75 ( 32.5% ) 433 Megabytes written: 0.007 434 435 >>>> Total CPU time used in HERMIT: 0.00 seconds 436 >>>> Total wall time used in HERMIT: 0.00 seconds 437 438 439 .----------------------------------. 440 | End of Integral Section (HERMIT) | 441 `----------------------------------' 442 443 444 445 .--------------------------------------------. 446 | Starting in Wave Function Section (SIRIUS) | 447 `--------------------------------------------' 448 449 450 ********************************************************************** 451 *SIRIUS* a direct, restricted step, second order MCSCF program * 452 ********************************************************************** 453 454 455 Date and time (Linux) : Sun Sep 8 20:42:43 2013 456 Host name : lpqlx131.ups-tlse.fr 457 458 Title lines from ".mol" input file: 459 C atom 460 CC3 polarizability (asymmetric) 461 462 Print level on unit LUPRI = 2 is 0 463 Print level on unit LUW4 = 2 is 5 464 465@ (Integral direct) CC calculation. 466 467@ This is a combination run starting with 468@ a restricted, closed shell Hartree-Fock calculation 469 470 471 Initial molecular orbitals are obtained according to 472 ".MOSTART H1DIAG" input option 473 474 Wave function specification 475 ============================ 476 477 For the specification of the Coupled Cluster: see later. 478 479@ For the wave function of type : >>> CC <<< 480@ Number of closed shell electrons 6 481@ Number of electrons in active shells 0 482@ Total charge of the molecule 0 483 484@ Spin multiplicity and 2 M_S 1 0 485 Total number of symmetries 8 486@ Reference state symmetry 1 487 488 Orbital specifications 489 ====================== 490 Abelian symmetry species All | 1 2 3 4 5 6 7 8 491 --- | --- --- --- --- --- --- --- --- 492 Total number of orbitals 6 | 0 2 2 0 2 0 0 0 493 Number of basis functions 6 | 0 2 2 0 2 0 0 0 494 495 ** Automatic occupation of RHF orbitals ** 496 497 -- Initial occupation of symmetries is determined from diagonal of H1 matrix. 498 -- Initial occupation of symmetries is : 499@ Occupied SCF orbitals 3 | 0 1 1 0 1 0 0 0 500 501 Maximum number of Fock iterations 0 502 Maximum number of DIIS iterations 0 503 Maximum number of QC-SCF iterations 60 504 Threshold for SCF convergence 1.00D-12 505 506 507 Changes of defaults for CC: 508 --------------------------- 509 510 511 -Iterative triple excitations included 512 -Linear response properties calculated 513 514 515 516 SIRIUS QC-HF optimization (SIROPT) 517 ================================================ 518 519 520 <<< OUTPUT FROM SIRCNO >>> Keyword = ONLYFD 521 522 (Precalculated two-electron integrals are transformed to P-supermatrix elements. 523 Threshold for discarding integrals : 1.00D-12 ) 524 525 526 <<< MACRO ITERATION 1 >>> 527 -------------------------- 528 529 Total MCSCF energy : -11.202588104231971 (MACRO 1) 530 531 - Nuclear repulsion : 0.000000000000000 532 - Inactive energy : -11.202588104231971 533 - Active energy : 0.000000000000000 534 535 Norm of total gradient : 2.925557607659 536 - of CI gradient : 0.000000000000 537 - of orbital gradient : 2.925557607659 538 Virial theorem: -V/T = 1.630989 539@ MULPOP C 0.00; 540 541 Residual norm when dim(red L) = 2 542 NEO root CSF orbital total 543 1 0.00000000 0.00000000 0.00000000 converged 544 545 (NEONEX) NEO vector is converged. 546 547 <<< OUTPUT FROM SIRCNO >>> Keyword = FD+NO 548 549 550 551 <<< MACRO ITERATION 2 >>> 552 -------------------------- 553 554 Total MCSCF energy : -12.666589373848407 (MACRO 2) 555 556 - Nuclear repulsion : 0.000000000000000 557 - Inactive energy : -12.666589373848407 558 - Active energy : 0.000000000000000 559 560 Norm of total gradient : 0.737219797736 561 - of CI gradient : 0.000000000000 562 - of orbital gradient : 0.737219797736 563 Virial theorem: -V/T = 2.070148 564@ MULPOP C 0.00; 565 566 Residual norm when dim(red L) = 2 567 NEO root CSF orbital total 568 1 0.00000000 0.00000000 0.00000000 converged 569 570 (NEONEX) NEO vector is converged. 571 572 <<< OUTPUT FROM SIRCNO >>> Keyword = FD+NO 573 574 575 576 <<< MACRO ITERATION 3 >>> 577 -------------------------- 578 579 Total MCSCF energy : -12.706304076850222 (MACRO 3) 580 581 - Nuclear repulsion : 0.000000000000000 582 - Inactive energy : -12.706304076850222 583 - Active energy : 0.000000000000000 584 585 Norm of total gradient : 0.039572002949 586 - of CI gradient : 0.000000000000 587 - of orbital gradient : 0.039572002949 588 Virial theorem: -V/T = 2.189817 589@ MULPOP C -0.00; 590 591 Residual norm when dim(red L) = 2 592 NEO root CSF orbital total 593 1 0.00000000 0.00000000 0.00000000 converged 594 595 (NEONEX) NEO vector is converged. 596 597 <<< OUTPUT FROM SIRCNO >>> Keyword = FD+NO 598 599 600 601 <<< MACRO ITERATION 4 >>> 602 -------------------------- 603 604 Total MCSCF energy : -12.706411938684106 (MACRO 4) 605 606 - Nuclear repulsion : 0.000000000000000 607 - Inactive energy : -12.706411938684106 608 - Active energy : 0.000000000000000 609 610 Norm of total gradient : 0.000072746071 611 - of CI gradient : 0.000000000000 612 - of orbital gradient : 0.000072746071 613 Virial theorem: -V/T = 2.183575 614@ MULPOP C -0.00; 615 616 Residual norm when dim(red L) = 2 617 NEO root CSF orbital total 618 1 0.00000000 0.00000000 0.00000000 converged 619 620 (NEONEX) NEO vector is converged. 621 622 <<< OUTPUT FROM SIRCNO >>> Keyword = FD+NO 623 624 625 626 <<< MACRO ITERATION 5 >>> 627 -------------------------- 628 629 Total MCSCF energy : -12.706411939049516 (MACRO 5) 630 631 - Nuclear repulsion : 0.000000000000000 632 - Inactive energy : -12.706411939049516 633 - Active energy : 0.000000000000000 634 635 Norm of total gradient : 0.000000000252 636 - of CI gradient : 0.000000000000 637 - of orbital gradient : 0.000000000252 638 Virial theorem: -V/T = 2.183563 639@ MULPOP C 0.00; 640 641 (SIRSTP) Close to convergence, ratio set to one. 642 Energy difference; actual and predicted: -3.65411D-10 -3.65413D-10 643 644 (SIRSTP) Close to convergence, ratio set to one. 645 Energy difference; actual and predicted: 9.99993D-01 646 Close to convergence, ratio set to one. 647 648 Residual norm when dim(red L) = 2 649 NEO root CSF orbital total 650 1 0.00000000 0.00000000 0.00000000 converged 651 652 (NEONEX) NEO vector is converged. 653 654 <<< OUTPUT FROM SIRCNO >>> Keyword = FD+NO 655 656 657 658 <<< MACRO ITERATION 6 >>> 659 -------------------------- 660 661 Total MCSCF energy : -12.706411939049520 (MACRO 6) 662 663 - Nuclear repulsion : 0.000000000000000 664 - Inactive energy : -12.706411939049520 665 - Active energy : 0.000000000000000 666 667 Norm of total gradient : 0.000000000000 668 - of CI gradient : 0.000000000000 669 - of orbital gradient : 0.000000000000 670 Virial theorem: -V/T = 2.183563 671@ MULPOP C -0.00; 672 673 (SIRSTP) Close to convergence, ratio set to one. 674 Energy difference; actual and predicted: -3.55271D-15 -4.36773D-21 675 676 (SIRSTP) Close to convergence, ratio set to one. 677 Energy difference; actual and predicted: 8.13400D+05 678 Close to convergence, ratio set to one. 679 680 *** Optimization control: QC-HF converged *** 681 Number of macro iterations used 6 682 Number of micro iterations used 5 683 Total number of CPU seconds used 0.00 684 685 686 *** SCF orbital energy analysis *** 687 688 Only the five lowest virtual orbital energies printed in each symmetry. 689 690 Number of electrons : 6 691 Orbital occupations : 0 1 1 0 1 0 0 0 692 693 Sym Hartree-Fock orbital energies 694 695 2 -0.59853018 0.53749590 696 697 3 -0.59853018 0.53749590 698 699 5 -0.59853018 0.53749590 700 701 E(LUMO) : 0.53749590 au (symmetry 2) 702 - E(HOMO) : -0.59853018 au (symmetry 3) 703 ------------------------------------------ 704 gap : 1.13602608 au 705 706 >>>> CPU and wall time for SCF : 0.005 0.004 707 708 709 .----------------------------------------. 710 | >>> SIRIUS OPTIMIZATION STATISTICS <<< | 711 `----------------------------------------' 712 713 714 715 Date and time (Linux) : Sun Sep 8 20:42:43 2013 716 Host name : lpqlx131.ups-tlse.fr 717 718 719 ITER ITMIC EMCSCF GRDNRM RATIO STPLNG 720 --------------------------------------------------------------------- 721 1 1 -11.202588104232 2.9255576077 0.000000 0.6946243788 722 2 1 -12.666589373848 0.7372197977 0.708439 0.1119566232 723 3 1 -12.706304076850 0.0395720029 0.961871 0.0054447735 724 4 1 -12.706411938684 0.0000727461 1.001220 0.0000100461 725 5 1 -12.706411939050 0.0000000003 1.000000 0.0000000000 726 6 0 -12.706411939050 0.0000000000 1.000000 0.0000000000 727 728 729 ITER INDGCM GCIMAX GCINRM INDGOM GOBMAX GOBNRM GRDNRM 730 ------------------------------------------------------------------------------ 731 1 0 0.000000 0.000000 3 1.689071 2.925558 2.925558 732 2 0 0.000000 0.000000 1 0.425634 0.737220 0.737220 733 3 0 0.000000 0.000000 3 -0.022847 0.039572 0.039572 734 4 0 0.000000 0.000000 3 -0.000042 0.000073 0.000073 735 5 0 0.000000 0.000000 3 -0.000000 0.000000 0.000000 736 6 0 0.000000 0.000000 1 0.000000 0.000000 0.000000 737 738 739 ITER ITMIC NCLIN NOLIN TIMMAC TIMITR TIMMIC TIMLIN TIMMIC/ITMIC 740 ------------------------------------------------------------------------------ 741 742 1 1 0 1 0.00 0.00 0.00 0.00 0.00 743 2 1 0 1 0.00 0.00 0.00 0.00 0.00 744 3 1 0 1 0.00 0.00 0.00 0.00 0.00 745 4 1 0 1 0.00 0.00 0.00 0.00 0.00 746 5 1 0 1 0.00 0.00 0.00 0.00 0.00 747 6 0 0 0 0.00 0.00 0.00 0.00 748 749 750 ITER EMY EACTIV EMCSCF 751 752 1 -11.202588104232 0.000000000000 -11.202588104232 753 2 -12.666589373848 0.000000000000 -12.666589373848 754 3 -12.706304076850 0.000000000000 -12.706304076850 755 4 -12.706411938684 0.000000000000 -12.706411938684 756 5 -12.706411939050 0.000000000000 -12.706411939050 757 6 -12.706411939050 0.000000000000 -12.706411939050 758 759 760 ITER DEPRED DEACT RATIO 761 762 1 0.000000000000 0.000000000000 0.000000000000 763 2 -2.066517830161 -1.464001269616 0.708438731207 764 3 -0.041289010320 -0.039714703002 0.961871032851 765 4 -0.000107730424 -0.000107861834 1.001219805034 766 5 -0.000000000365 -0.000000000365 1.000000000000 767 6 -0.000000000000 -0.000000000000 1.000000000000 768 769 770 ITER BETA GAMMA STPLNG RTRUST 771 772 1 1.46376190 1.00000000 0.694624378830 0.700000000000 773 2 0.20000000 1.00000000 0.111956623223 0.700000000000 774 3 0.20000000 1.00000000 0.005444773476 0.700000000000 775 4 0.20000000 1.00000000 0.000010046135 0.700000000000 776 5 0.20000000 1.00000000 0.000000000000 0.700000000000 777 6 0.00000000 0.00000000 0.000000000000 0.700000000000 778 779 780 Reduced L root no. 1 781 ITER EVAL EVEC(1) EVEC(2) EVEC(3) 782 ---------------------------------------------------------------------------- 783 1 -4.354111588762 -0.701204608359 0.712960095108 0.712960095108 784 2 -0.003301465565 0.999749408516 -0.022385713569 0.022385713569 785 3 -0.000008618424 0.999999407089 -0.001088954050 0.001088954050 786 4 -0.000000000029 0.999999999998 -0.000002009254 0.000002009254 787 5 -0.000000000000 1.000000000000 -0.000000000007 0.000000000007 788 6 0.000000000000 0.000000000000 0.000000000000 0.000000000000 789 790 791 .-----------------------------------. 792 | >>> Final results from SIRIUS <<< | 793 `-----------------------------------' 794 795 796@ Spin multiplicity: 1 797@ Spatial symmetry: 1 798@ Total charge of molecule: 0 799 800@ Final HF energy: -12.706411939050 801@ Nuclear repulsion: 0.000000000000 802@ Electronic energy: -12.706411939050 803 804@ Final gradient norm: 0.000000000000 805 806 807 Date and time (Linux) : Sun Sep 8 20:42:43 2013 808 Host name : lpqlx131.ups-tlse.fr 809 810 (Only coefficients >0.0100 are printed.) 811 812 Molecular orbitals for symmetry species 2 813 ------------------------------------------ 814 815 Orbital 1 2 816 1 C :2px 0.5798 -1.1969 817 2 C :2px 0.5178 1.2250 818 819 Molecular orbitals for symmetry species 3 820 ------------------------------------------ 821 822 Orbital 1 2 823 1 C :2py 0.5798 -1.1969 824 2 C :2py 0.5178 1.2250 825 826 Molecular orbitals for symmetry species 5 827 ------------------------------------------ 828 829 Orbital 1 2 830 1 C :2pz 0.5798 -1.1969 831 2 C :2pz 0.5178 1.2250 832 833 834 835 >>>> Total CPU time used in SIRIUS : 0.01 seconds 836 >>>> Total wall time used in SIRIUS : 0.01 seconds 837 838 839 Date and time (Linux) : Sun Sep 8 20:42:43 2013 840 Host name : lpqlx131.ups-tlse.fr 841 842 843 .---------------------------------------. 844 | End of Wave Function Section (SIRIUS) | 845 `---------------------------------------' 846 847 848 849 .------------------------------------------. 850 | Starting in Coupled Cluster Section (CC) | 851 `------------------------------------------' 852 853 854 855 ******************************************************************************* 856 ******************************************************************************* 857 * * 858 * * 859 * START OF COUPLED CLUSTER CALCULATION * 860 * * 861 * * 862 ******************************************************************************* 863 ******************************************************************************* 864 865 866 867 CCR12 ANSATZ = 0 868 869 CCR12 APPROX = 0 870 871 872 873 ******************************************************************* 874 * * 875 *<<<<<<<<<< >>>>>>>>>>* 876 *<<<<<<<<<< OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >>>>>>>>>>* 877 *<<<<<<<<<< >>>>>>>>>>* 878 * * 879 ******************************************************************* 880 881 882 The Direct Coupled Cluster Energy Program 883 ----------------------------------------- 884 885 886 Number of t1 amplitudes : 3 887 Number of t2 amplitudes : 15 888 Total number of amplitudes in ccsd : 18 889 890 Iter. 1: Coupled cluster MP2 energy : -12.7830171936085382 891 Iter. 1: Coupled cluster CC3 energy : -12.7824726405609344 892 Iter. 2: Coupled cluster CC3 energy : -12.7837062569350266 893 Iter. 3: Coupled cluster CC3 energy : -12.7839359527614977 894 Iter. 4: Coupled cluster CC3 energy : -12.7839688983654547 895 Iter. 5: Coupled cluster CC3 energy : -12.7839653262203576 896 Iter. 6: Coupled cluster CC3 energy : -12.7839653259962862 897 Iter. 7: Coupled cluster CC3 energy : -12.7839653222398510 898 Iter. 8: Coupled cluster CC3 energy : -12.7839653361185306 899 Iter. 9: Coupled cluster CC3 energy : -12.7839653355562923 900 Iter. 10: Coupled cluster CC3 energy : -12.7839653357462417 901 Iter. 11: Coupled cluster CC3 energy : -12.7839653357625913 902 Iter. 12: Coupled cluster CC3 energy : -12.7839653357664655 903 Iter. 13: Coupled cluster CC3 energy : -12.7839653357665188 904 905 CC3 energy converged to within 0.10D-11 is -12.783965335767 906 Final 2-norm of the CC vector function: 4.79155258D-12 907 908 909 910 911 912 +-------------------------------------------------------+ 913 ! Final results from the Coupled Cluster energy program ! 914 +-------------------------------------------------------+ 915 916 917 918 Total SCF energy: -12.7064119390 919 920 Total MP2 energy: -12.7830171936 921 922 Total CC3 energy: -12.7839653358 923 924 925 926 927 +--------------------------------------------+ 928 ! Calculating singlet intermediates for CCLR ! 929 +--------------------------------------------+ 930 931 932 933 E-intermediates calculated 934 Fock-intermediate calculated 935 Gamma-intermediate calculated 936 BF-intermediate calculated 937 C-intermediate calculated 938 D-intermediate calculated 939 940 941 942 943 ******************************************************************* 944 * * 945 *<<<<<<<<<<<<< OUTPUT FROM COUPLED CLUSTER RESPONSE >>>>>>>>>>>>>* 946 * * 947 ******************************************************************* 948 949 950 951 +-------------------------------+ 952 ! Coupled Cluster model is: CC3 ! 953 +-------------------------------+ 954 955 RPA: call cceq_str 956 Start vector generated from gradient 957 RPA: exit cceq_str 958 959 960 961 >>>>> COUPLED CLUSTER RESPONSE SOLVER <<<<< 962 963 Iter #Vectors time (min) residual 964 -------------------------------------- 965 1 1 0.00 0.22E+00 966 2 1 0.00 0.53E-01 967 3 1 0.00 0.55E-02 968 4 1 0.00 0.37E-15 969 -------------------------------------- 970 converged in 4 iterations 971 threshold: 0.10E-11 972 973 974 Routine Time (min) 975 --------------------------- 976 CC_TRDRV 0.00 977 CCRED 0.00 978 CCNEX 0.00 979 --------------------------- 980 Total time 0.00 981 982 983 >>>> Total CPU time used in CCEQ_SOLV: 0.01 seconds 984 >>>> Total wall time used in CCEQ_SOLV: 0.07 seconds 985 986 987 >>>>>>>>>>>>>>>>>>>>> <<<<<<<<<<<<<<<<<<<<< 988 989 There are no amplitudes of symmetry 2 ! 990 There are no amplitudes of symmetry 3 ! 991 There are no amplitudes of symmetry 5 ! 992 There are no amplitudes of symmetry 8 ! 993 994 995 996 ******************************************************************* 997 * * 998 *<<<<<<<< OUTPUT FROM PROPERTY AND SYMMETRY ANALYSIS >>>>>>>>>* 999 * * 1000 ******************************************************************* 1001 1002 1003 Prepare CC3 quadratic response calculation. 1004 1005 1006 Prepare CC3 cubic response calculation. 1007 1008 1009 1010 +-------------------------------+ 1011 ! REQUESTED PROPERTY OPERATORS: ! 1012 +-------------------------------+ 1013 1014 Index Oper. Label Symmetry Transp. PDBS Atom 1015 -------------------------------------------------- 1016 1 HAM0 1 1 T 0 1017 2 XYQUADRU 4 1 F 0 1018 -------------------------------------------------- 1019 1020 1021 1022 1023 +-------------------------------+ 1024 ! REQUESTED EXPECTATION VALUES: ! 1025 +-------------------------------+ 1026 1027 Index Oper. Label Symmetry 1028 ----------------------------- 1029 ----------------------------- 1030 1031 1032 1033 1034 +------------------------------------+ 1035 ! REQUESTED EFFECTIVE FOCK MATRICES: ! 1036 +------------------------------------+ 1037 1038 Index Oper. Label Symmetry 1039 ----------------------------- 1040 ----------------------------- 1041 1042 1043 1044 1045 +-----------------------------------+ 1046 ! REQUESTED FIRST ORDER XI VECTORS: ! 1047 +-----------------------------------+ 1048 1049 Index Oper. Label relaxed Sym. Frequency 1050 -------------------------------------------------- 1051 1 XYQUADRU F 4 -5.000000D-01 1052 2 XYQUADRU F 4 0.000000D+00 1053 3 XYQUADRU F 4 5.000000D-01 1054 -------------------------------------------------- 1055 1056 1057 1058 1059 +----------------------------------+ 1060 ! REQUESTED FIRST ORDER T VECTORS: ! 1061 +----------------------------------+ 1062 1063 Index Oper. Label relaxed Sym. Frequency 1064 -------------------------------------------------- 1065 1 XYQUADRU F 4 -5.000000D-01 1066 2 XYQUADRU F 4 0.000000D+00 1067 3 XYQUADRU F 4 5.000000D-01 1068 -------------------------------------------------- 1069 1070 1071 1072 1073 +------------------------------------+ 1074 ! REQUESTED FIRST ORDER ETA VECTORS: ! 1075 +------------------------------------+ 1076 1077 Index Oper. Label relaxed Sym. Frequency 1078 -------------------------------------------------- 1079 1 XYQUADRU F 4 -5.000000D-01 1080 2 XYQUADRU F 4 0.000000D+00 1081 3 XYQUADRU F 4 5.000000D-01 1082 -------------------------------------------------- 1083 1084 1085 1086 1087 +-------------------------------------+ 1088 ! REQUESTED FIRST ORDER ZETA VECTORS: ! 1089 +-------------------------------------+ 1090 1091 Index Oper. Label relaxed Sym. Frequency 1092 -------------------------------------------------- 1093 1 XYQUADRU F 4 -5.000000D-01 1094 2 XYQUADRU F 4 0.000000D+00 1095 3 XYQUADRU F 4 5.000000D-01 1096 -------------------------------------------------- 1097 1098 1099 1100 1101 ******************************************************************* 1102 * SOLVING COUPLED CLUSTER RESPONSE EQUATIONS * 1103 ******************************************************************* 1104 1105 1106 1107 1108 +======================================================================+ 1109 ! RHS & ETA VECTORS TO COMPUTE: ! 1110 +======================================================================+ 1111 | TYPE | # VEC. | NEEDED FOR: | 1112 +----------------------------------------------------------------------+ 1113 | O1 | 3 | first-order amplitude equations | 1114 | X1 | 3 | first-order multipliers equations | 1115 +======================================================================+ 1116 1117 1118 1119 +======================================================================+ 1120 ! LINEAR EQUATIONS TO SOLVE: ! 1121 +======================================================================+ 1122 | TYPE | # VEC. | EQUATION: | 1123 +----------------------------------------------------------------------+ 1124 | R1 | 3 | first-order amplitude response | 1125 | L1 | 3 | first-order multiplier response | 1126 +======================================================================+ 1127 1128 1129 1130 +======================================================================+ 1131 ! F MATRIX TRANSFORMATIONS TO COMPUTE: ! 1132 +======================================================================+ 1133 | TYPE | # VEC. | TRANSFORMED: | 1134 +----------------------------------------------------------------------+ 1135 | F1 | 3 | first-order amplitude response (R1) vector | 1136 +======================================================================+ 1137 1138 1139 1140 1141 ------------------------------------------------------------------- 1142 | OUTPUT FROM AMPLITUDE RHS VECTOR SECTION | 1143 ------------------------------------------------------------------- 1144 1145 1146 1147 For the requested 3 1th.-order amplitude rhs vectors "O1 ". 1148 - 0 D matrix transformations 1149 - 0 C matrix transformations 1150 - 0 B matrix transformations 1151 - 0 C{O} matrix transformations 1152 - 0 B{O} matrix transformations 1153 - 0 A{O} matrix transformations 1154 - 3Xi{O} vector calculations 1155 will be performed. 1156 1157 1158 There are no amplitudes of symmetry 2 ! 1159 There are no amplitudes of symmetry 3 ! 1160 RPA: call cceq_str 1161 R1 start vector nr. 1 of symmetry 4 generated from gradient 1162 RPA: exit cceq_str 1163 1164 1165 1166 >>>>> COUPLED CLUSTER RESPONSE SOLVER <<<<< 1167 1168 Iter #Vectors time (min) residual 1169 -------------------------------------- 1170 1 1 0.00 0.13E+00 1171 2 1 0.00 0.45E-02 1172 3 1 0.00 0.33E-03 1173 4 1 0.00 0.14E-05 1174 5 1 0.00 0.11E-15 1175 -------------------------------------- 1176 converged in 5 iterations 1177 threshold: 0.10E-11 1178 1179 1180 Routine Time (min) 1181 --------------------------- 1182 CC_TRDRV 0.00 1183 CCRED 0.00 1184 CCNEX 0.00 1185 --------------------------- 1186 Total time 0.00 1187 1188 1189 >>>> Total CPU time used in CCEQ_SOLV: 0.01 seconds 1190 >>>> Total wall time used in CCEQ_SOLV: 0.07 seconds 1191 1192 1193 >>>>>>>>>>>>>>>>>>>>> <<<<<<<<<<<<<<<<<<<<< 1194 1195 RPA: call cceq_str 1196 R1 start vector nr. 2 of symmetry 4 generated from gradient 1197 RPA: exit cceq_str 1198 1199 1200 1201 >>>>> COUPLED CLUSTER RESPONSE SOLVER <<<<< 1202 1203 Iter #Vectors time (min) residual 1204 -------------------------------------- 1205 1 1 0.00 0.13E+00 1206 2 1 0.00 0.54E-02 1207 3 1 0.00 0.52E-03 1208 4 1 0.00 0.29E-05 1209 5 1 0.00 0.69E-16 1210 -------------------------------------- 1211 converged in 5 iterations 1212 threshold: 0.10E-11 1213 1214 1215 Routine Time (min) 1216 --------------------------- 1217 CC_TRDRV 0.00 1218 CCRED 0.00 1219 CCNEX 0.00 1220 --------------------------- 1221 Total time 0.00 1222 1223 1224 >>>> Total CPU time used in CCEQ_SOLV: 0.01 seconds 1225 >>>> Total wall time used in CCEQ_SOLV: 0.12 seconds 1226 1227 1228 >>>>>>>>>>>>>>>>>>>>> <<<<<<<<<<<<<<<<<<<<< 1229 1230 RPA: call cceq_str 1231 R1 start vector nr. 3 of symmetry 4 generated from gradient 1232 RPA: exit cceq_str 1233 1234 1235 1236 >>>>> COUPLED CLUSTER RESPONSE SOLVER <<<<< 1237 1238 Iter #Vectors time (min) residual 1239 -------------------------------------- 1240 1 1 0.00 0.12E+00 1241 2 1 0.00 0.66E-02 1242 3 1 0.00 0.94E-03 1243 4 1 0.00 0.86E-05 1244 5 1 0.00 0.26E-15 1245 -------------------------------------- 1246 converged in 5 iterations 1247 threshold: 0.10E-11 1248 1249 1250 Routine Time (min) 1251 --------------------------- 1252 CC_TRDRV 0.00 1253 CCRED 0.00 1254 CCNEX 0.00 1255 --------------------------- 1256 Total time 0.00 1257 1258 1259 >>>> Total CPU time used in CCEQ_SOLV: 0.01 seconds 1260 >>>> Total wall time used in CCEQ_SOLV: 0.08 seconds 1261 1262 1263 >>>>>>>>>>>>>>>>>>>>> <<<<<<<<<<<<<<<<<<<<< 1264 1265 There are no amplitudes of symmetry 5 ! 1266 There are no amplitudes of symmetry 8 ! 1267 There are no amplitudes of symmetry 2 ! 1268 There are no amplitudes of symmetry 3 ! 1269 RPA: call cceq_str 1270 L1 start vector nr. 1 of symmetry 4 generated from gradient 1271 RPA: exit cceq_str 1272 1273 1274 1275 >>>>> COUPLED CLUSTER RESPONSE SOLVER <<<<< 1276 1277 Iter #Vectors time (min) residual 1278 -------------------------------------- 1279 1 1 0.00 0.14E+00 1280 2 1 0.00 0.14E-01 1281 3 1 0.00 0.87E-03 1282 4 1 0.00 0.61E-05 1283 5 1 0.00 0.29E-15 1284 -------------------------------------- 1285 converged in 5 iterations 1286 threshold: 0.10E-11 1287 1288 1289 Routine Time (min) 1290 --------------------------- 1291 CC_TRDRV 0.00 1292 CCRED 0.00 1293 CCNEX 0.00 1294 --------------------------- 1295 Total time 0.00 1296 1297 1298 >>>> Total CPU time used in CCEQ_SOLV: 0.01 seconds 1299 >>>> Total wall time used in CCEQ_SOLV: 0.14 seconds 1300 1301 1302 >>>>>>>>>>>>>>>>>>>>> <<<<<<<<<<<<<<<<<<<<< 1303 1304 RPA: call cceq_str 1305 L1 start vector nr. 2 of symmetry 4 generated from gradient 1306 RPA: exit cceq_str 1307 1308 1309 1310 >>>>> COUPLED CLUSTER RESPONSE SOLVER <<<<< 1311 1312 Iter #Vectors time (min) residual 1313 -------------------------------------- 1314 1 1 0.00 0.15E+00 1315 2 1 0.00 0.12E-01 1316 3 1 0.00 0.48E-03 1317 4 1 0.00 0.19E-05 1318 5 1 0.00 0.18E-15 1319 -------------------------------------- 1320 converged in 5 iterations 1321 threshold: 0.10E-11 1322 1323 1324 Routine Time (min) 1325 --------------------------- 1326 CC_TRDRV 0.00 1327 CCRED 0.00 1328 CCNEX 0.00 1329 --------------------------- 1330 Total time 0.00 1331 1332 1333 >>>> Total CPU time used in CCEQ_SOLV: 0.01 seconds 1334 >>>> Total wall time used in CCEQ_SOLV: 0.14 seconds 1335 1336 1337 >>>>>>>>>>>>>>>>>>>>> <<<<<<<<<<<<<<<<<<<<< 1338 1339 RPA: call cceq_str 1340 L1 start vector nr. 3 of symmetry 4 generated from gradient 1341 RPA: exit cceq_str 1342 1343 1344 1345 >>>>> COUPLED CLUSTER RESPONSE SOLVER <<<<< 1346 1347 Iter #Vectors time (min) residual 1348 -------------------------------------- 1349 1 1 0.00 0.16E+00 1350 2 1 0.00 0.10E-01 1351 3 1 0.00 0.30E-03 1352 4 1 0.00 0.61E-06 1353 5 1 0.00 0.38E-16 1354 -------------------------------------- 1355 converged in 5 iterations 1356 threshold: 0.10E-11 1357 1358 1359 Routine Time (min) 1360 --------------------------- 1361 CC_TRDRV 0.00 1362 CCRED 0.00 1363 CCNEX 0.00 1364 --------------------------- 1365 Total time 0.00 1366 1367 1368 >>>> Total CPU time used in CCEQ_SOLV: 0.01 seconds 1369 >>>> Total wall time used in CCEQ_SOLV: 0.13 seconds 1370 1371 1372 >>>>>>>>>>>>>>>>>>>>> <<<<<<<<<<<<<<<<<<<<< 1373 1374 There are no amplitudes of symmetry 5 ! 1375 There are no amplitudes of symmetry 8 ! 1376 1377 Solution of CC response equations completed. 1378 1379 1380 ******************************************************************* 1381 * * 1382 *<<<<<<<< OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >>>>>>>>>* 1383 * * 1384 *<<<<<<<< CALCULATION OF SECOND ORDER PROPERTIES >>>>>>>>>* 1385 * * 1386 ******************************************************************* 1387 1388 1389 1390 1391 For the requested 2 second-order properties 1392 - 0 F matrix transformations with R1 vectors 1393 - 0 J matrix transformations with L1 vectors 1394 - 1 ETA and XKSI vector calculations 1395 - 0 X intermediate calculations 1396 - 0 2. order reortho./relax. contributions 1397 will be performed. 1398 1399 1400 1401>>> Time used for 1 O1/X1 vector calculation: 0.01 seconds. 1402 1403>>> Total time for 2 linear response function: 0.01 seconds. 1404 1405 1406 +--------------------------------------------------------+ 1407 ! FINAL CC3 RESULTS FOR THE SECOND-ORDER PROPERTIES ! 1408 +--------------------------------------------------------+ 1409 1410 1411 A operator B operator property 1412------------------------------------------------------------------------ 1413 1414 XYQUADRU (unrel.) -0.0000 XYQUADRU (unrel.) 0.0000 0.52547754 1415 -0.5000 0.5000 0.95888344 1416------------------------------------------------------------------------ 1417 1418 1419 1420 requested model not yet implemented 1421 1422 1423 ******************************************************************************* 1424 ******************************************************************************* 1425 * * 1426 * * 1427 * SUMMARY OF COUPLED CLUSTER CALCULATION * 1428 * * 1429 * * 1430 ******************************************************************************* 1431 ******************************************************************************* 1432 1433 1434 1435 Total SCF energy: -12.7064119390 1436 Total MP2 energy: -12.7830171936 1437 Total CC3 energy: -12.7839653358 1438 1439 1440 ******************************************************************************* 1441 ******************************************************************************* 1442 * * 1443 * * 1444 * END OF COUPLED CLUSTER CALCULATION * 1445 * * 1446 * * 1447 ******************************************************************************* 1448 ******************************************************************************* 1449 1450 1451 >>>> CPU and wall time for CC : 0.147 1.134 1452 1453 1454 Date and time (Linux) : Sun Sep 8 20:42:44 2013 1455 Host name : lpqlx131.ups-tlse.fr 1456 1457 1458 .-------------------------------------. 1459 | End of Coupled Cluster Section (CC) | 1460 `-------------------------------------' 1461 1462 >>>> Total CPU time used in DALTON: 0.16 seconds 1463 >>>> Total wall time used in DALTON: 1.15 seconds 1464 1465 1466 Date and time (Linux) : Sun Sep 8 20:42:44 2013 1467 Host name : lpqlx131.ups-tlse.fr 1468