************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:37:07 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 3.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.32881275 Isotope 1 6 : 0.00000000 0.00000000 -1.77118725 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7711872495 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3288127505 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 18.450566 0.000000 1.000000 0.000000 IC 18.450566 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 27390.98 MHz ( 0.913665 cm-1) @ Nuclear repulsion energy : 15.483870967742 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C pz 6 5 C pz 9 6 C dxx 10 7 C dyy 13 8 C dzz 15 9 O s 16 10 O s 17 11 O s 18 12 O pz 21 13 O pz 24 14 O dxx 25 15 O dyy 28 16 O dzz 30 Symmetry B1 ( 2) 17 C px 4 18 C px 7 19 C dxz 12 20 O px 19 21 O px 22 22 O dxz 27 Symmetry B2 ( 3) 23 C py 5 24 C py 8 25 C dyz 14 26 O py 20 27 O py 23 28 O dyz 29 Symmetry A2 ( 4) 29 C dxy 11 30 O dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00337851 0.00858731 0.02864417 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.06 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.681689 -11.339496 -1.379495 -0.803170 -0.528561 -0.272488 Huckel EWMO eigenvalues for symmetry : 2 -0.649012 -0.374088 Huckel EWMO eigenvalues for symmetry : 3 -0.649012 -0.374088 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:37:07 2019 Host name : nazare079.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -112.233563404 1.94D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.996504 @ MULPOP C 0.92; O -0.92; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.172090213 2.42D+00 6.15D-02 5 1 1 0 Virial theorem: -V/T = 2.024167 @ MULPOP C -0.45; O 0.45; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.456325401 3.85D-01 -2.84D-01 5 1 1 0 Virial theorem: -V/T = 2.012023 @ MULPOP C 0.24; O -0.24; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.468336476 9.45D-02 -1.20D-02 5 1 1 0 Virial theorem: -V/T = 2.009518 @ MULPOP C 0.42; O -0.42; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.470661526 6.39D-02 -2.33D-03 5 1 1 0 Virial theorem: -V/T = 2.009445 @ MULPOP C 0.43; O -0.43; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.472857587 1.95D-02 -2.20D-03 5 1 1 0 Virial theorem: -V/T = 2.009303 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 7 -112.473104535 2.71D-03 -2.47D-04 5 1 1 0 Virial theorem: -V/T = 2.009061 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 8 -112.473106698 6.37D-04 -2.16D-06 5 1 1 0 Virial theorem: -V/T = 2.009053 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 9 -112.473106748 1.79D-04 -4.97D-08 5 1 1 0 Virial theorem: -V/T = 2.009048 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 10 -112.473106750 1.71D-05 -2.06D-09 5 1 1 0 Virial theorem: -V/T = 2.009047 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 11 -112.473106750 1.71D-06 -2.37D-11 5 1 1 0 Virial theorem: -V/T = 2.009047 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 12 -112.473106750 6.46D-07 -7.96D-13 5 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -112.473106749715 6.46D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.63870128 -11.52244870 -1.25892130 -0.80047001 -0.51117954 0.21649729 0.59014643 0.62071769 1.21180385 1.31160684 1.62618853 1.85363967 2.48129440 2.96577167 3.45905718 5.82403309 2 B1 -0.48124143 0.00232111 0.64703978 1.19409678 1.42697818 3.07153413 3 B2 -0.48124143 0.00232111 0.64703978 1.19409678 1.42697818 3.07153413 4 A2 1.31160684 2.96577167 E(LUMO) : 0.00232111 au (symmetry 3) - E(HOMO) : -0.48124143 au (symmetry 3) ------------------------------------------ gap : 0.48356254 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.037 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.473106749715 @ Nuclear repulsion: 15.483870967742 @ Electronic energy: -127.956977717457 @ Final gradient norm: 0.000000645630 Date and time (Linux) : Wed Oct 9 14:37:07 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s -0.0001 0.9997 -0.0011 0.0240 0.0008 0.0065 -0.4577 2 C :s -0.0000 -0.0006 0.2627 1.0180 0.2431 0.3741 -1.9410 3 C :s 0.0011 0.0028 -0.0637 -0.1466 0.1088 0.2712 2.6381 4 C :pz 0.0004 0.0020 0.1413 -0.0460 -0.7214 0.6336 0.9813 5 C :pz 0.0006 -0.0013 -0.0397 -0.0187 0.0981 0.5349 -1.1401 6 C :dxx -0.0001 -0.0009 -0.0041 -0.0000 0.0026 0.0128 -0.1261 7 C :dyy -0.0001 -0.0009 -0.0041 -0.0000 0.0026 0.0128 -0.1261 8 C :dzz 0.0001 -0.0004 0.0145 0.0084 -0.0300 -0.0189 -0.1675 9 O :s 1.0003 0.0000 -0.0045 -0.0030 0.0002 0.0224 -0.0390 10 O :s 0.0021 0.0005 0.9038 -0.3456 0.1546 -0.2248 -0.1888 11 O :s -0.0009 -0.0003 -0.0058 -0.0493 0.0790 -0.5083 0.2711 12 O :pz -0.0016 -0.0004 -0.0614 -0.2765 0.5991 0.6224 0.1481 13 O :pz 0.0017 0.0005 0.0007 0.0117 0.0213 0.3594 -0.0760 14 O :dxx -0.0005 0.0001 -0.0027 -0.0010 0.0015 0.0078 -0.0137 15 O :dyy -0.0005 0.0001 -0.0027 -0.0010 0.0015 0.0078 -0.0137 16 O :dzz -0.0007 -0.0001 0.0034 0.0101 -0.0137 0.0104 -0.0068 Orbital 8 9 10 11 12 13 14 1 C :s -0.4520 -0.0473 0.0000 0.0521 0.2541 0.1720 0.0000 2 C :s -1.8842 -0.1753 0.0000 0.0675 1.0321 2.5536 0.0000 3 C :s 2.8018 -0.0454 -0.0000 -0.0965 -2.0131 0.3540 -0.0000 4 C :pz -1.0486 -0.2836 0.0000 0.3494 -0.1976 0.0610 0.0000 5 C :pz 1.7240 0.0414 -0.0000 -0.1936 -1.0657 0.1976 -0.0000 6 C :dxx -0.1099 0.0935 -0.4995 0.2829 0.2040 -0.7788 0.0255 7 C :dyy -0.1099 0.0935 0.4995 0.2829 0.2040 -0.7788 -0.0255 8 C :dzz -0.1060 -0.2744 0.0000 -0.3150 -0.5372 -0.6664 -0.0000 9 O :s 0.0337 0.2241 0.0000 0.2655 -0.6441 0.1437 0.0000 10 O :s -0.0099 1.0932 0.0000 1.2020 -2.4171 0.6411 0.0000 11 O :s -0.8014 -1.1640 -0.0000 -1.4233 4.3407 -0.9937 -0.0000 12 O :pz -0.3047 1.0220 -0.0000 -0.9811 0.1407 -0.2053 -0.0000 13 O :pz 0.5008 -1.5561 0.0000 1.0978 -1.2024 0.2815 0.0000 14 O :dxx 0.0224 0.0740 -0.0150 0.0558 -0.0894 0.0494 -0.4999 15 O :dyy 0.0224 0.0740 0.0150 0.0558 -0.0894 0.0494 0.4999 16 O :dzz -0.0253 0.0400 -0.0000 0.0676 -0.2569 -0.0645 0.0000 Orbital 15 1 C :s 0.0970 2 C :s 0.7655 3 C :s -0.5410 4 C :pz -0.4452 5 C :pz -0.2611 6 C :dxx -0.0772 7 C :dyy -0.0772 8 C :dzz -0.5519 9 O :s -0.2577 10 O :s -0.9758 11 O :s 1.6632 12 O :pz 0.1053 13 O :pz -0.7499 14 O :dxx -0.3140 15 O :dyy -0.3140 16 O :dzz 0.5922 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.3009 -0.7911 1.5504 -0.0027 0.1114 0.0076 2 C :px -0.0326 -0.2083 -1.7928 -0.1707 -0.3083 0.1139 3 C :dxz -0.0361 0.0106 0.0370 0.4914 -0.8776 0.2745 4 O :px -0.8394 0.4088 0.0769 -1.2041 -0.7430 0.0902 5 O :px -0.0561 0.1014 0.0782 1.3680 1.1598 -0.1828 6 O :dxz 0.0171 0.0069 -0.0094 -0.0358 0.1216 1.0048 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.3009 -0.7911 1.5504 -0.0027 0.1114 0.0076 2 C :py -0.0326 -0.2083 -1.7928 -0.1707 -0.3083 0.1139 3 C :dyz -0.0361 0.0106 0.0370 0.4914 -0.8776 0.2745 4 O :py -0.8394 0.4088 0.0769 -1.2041 -0.7430 0.0902 5 O :py -0.0561 0.1014 0.0782 1.3680 1.1598 -0.1828 6 O :dyz 0.0171 0.0069 -0.0094 -0.0358 0.1216 1.0048 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9989 -0.0510 2 O :dxy -0.0300 0.9998 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:37:07 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -112.8497770330216952 Iter. 1: Coupled cluster CC2 energy : -112.8391057308773497 Iter. 2: Coupled cluster CC2 energy : -112.8853884222760513 Iter. 3: Coupled cluster CC2 energy : -112.9582117666874126 Iter. 4: Coupled cluster CC2 energy : -112.9496302458142480 Iter. 5: Coupled cluster CC2 energy : -112.9475615528539407 Iter. 6: Coupled cluster CC2 energy : -112.9489673241970991 Iter. 7: Coupled cluster CC2 energy : -112.9494087343046260 Iter. 8: Coupled cluster CC2 energy : -112.9492309226412914 Iter. 9: Coupled cluster CC2 energy : -112.9492568799583694 Iter. 10: Coupled cluster CC2 energy : -112.9492393270091384 Iter. 11: Coupled cluster CC2 energy : -112.9492475606656399 Iter. 12: Coupled cluster CC2 energy : -112.9492480987236149 Iter. 13: Coupled cluster CC2 energy : -112.9492477569470736 Iter. 14: Coupled cluster CC2 energy : -112.9492478684996257 Iter. 15: Coupled cluster CC2 energy : -112.9492478691678627 CC2 energy converged to within 0.10D-07 is -112.949247869168 Final 2-norm of the CC vector function: 2.64853170D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4731067497 Total MP2 energy: -112.8497770330 Total CC2 energy: -112.9492478692 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2095526015 5.7022163512 2 0.2223957655 6.0516966214 3 0.4654900736 12.6666292395 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.739695267682691 @@ 1 2 -112.726852103677842 @@ 1 3 -112.483757795535581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8233 % Double Excitation Contribution : 9.1767 % ||T1||/||T2|| : 3.1460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.668309 | | 3 3 | 1 1 | 61 | | -0.668309 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.069057 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.069057 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.157183 | | 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.066814 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.157183 | | 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.066814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.190602 Printed all double excitations greater than 0.060586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9196 % Double Excitation Contribution : 16.0804 % ||T1||/||T2|| : 2.2845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.250606 | | 2 2 | 1 1 | 56 | | 0.612541 | | 3 3 | 1 1 | 61 | | 0.612541 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.154025 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.257913 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.154025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.183215 Printed all double excitations greater than 0.080201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0623 % Double Excitation Contribution : 10.9377 % ||T1||/||T2|| : 2.8535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.293830 | | 1 1 | 1 5 | 45 | | 0.848333 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.117445 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.144597 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.144597 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.068917 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.115707 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.068917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.188746 Printed all double excitations greater than 0.066144 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1412030115 3.8423293983 2 0.1714931354 4.6665655960 3 0.3315303610 9.0214000297 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.808044857640255 @@ 1 2 -112.777754733796058 @@ 1 3 -112.617717508194417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5901 % Double Excitation Contribution (+/-): 1.7537 % / 0.6561 % ||T1||/||T2|| : 6.3637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.689946 | | 3 3 | 1 1 | 61 | | 0.689946 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.032649 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.032649 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.108759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197575 Printed all double excitations greater than 0.031047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0515 % Double Excitation Contribution (+/-): 0.4422 % / 2.5062 % ||T1||/||T2|| : 5.7372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.690663 | | 3 3 | 1 1 | 61 | | -0.690663 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.126920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197029 Printed all double excitations greater than 0.034342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0150 % Double Excitation Contribution (+/-): 0.6800 % / 1.3050 % ||T1||/||T2|| : 7.0270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.954841 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.046450 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.058363 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.046450 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.058363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028178 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2200196370 5.9870388758 2 0.3910695700 10.6415443217 3 0.4441333538 12.0854833307 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.729228232179096 @@ 2 2 -112.558178299183638 @@ 2 3 -112.505114515366614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3229 % Double Excitation Contribution : 8.6771 % ||T1||/||T2|| : 3.2442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.946074 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.142162 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.119946 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.092439 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.086458 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.076733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191126 Printed all double excitations greater than 0.058914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5448 % Double Excitation Contribution : 7.4552 % ||T1||/||T2|| : 3.5233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.945639 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.154649 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.123549 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.069205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192400 Printed all double excitations greater than 0.054608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8586 % Double Excitation Contribution : 19.1414 % ||T1||/||T2|| : 2.0553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.328295 | | 2 1 | 1 4 | 16 | | 0.817099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 5 2 | 22 19 | 706 | 0.098217 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.099081 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.122826 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.249635 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.210044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.179843 Printed all double excitations greater than 0.087502 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1761684830 4.7937882776 2 0.3358848261 9.1398910534 3 0.3621183244 9.8537408553 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.773079386131670 @@ 2 2 -112.613363043065917 @@ 2 3 -112.587129544745608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8901 % Double Excitation Contribution (+/-): 0.6165 % / 1.4934 % ||T1||/||T2|| : 6.8115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.220899 | | 2 1 | 1 5 | 21 | | 0.953589 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.045743 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.046690 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.060860 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.031302 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.032758 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.030153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8823 % Double Excitation Contribution (+/-): 0.7422 % / 2.3755 % ||T1||/||T2|| : 5.5745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.698141 | | 2 1 | 1 4 | 16 | | 0.670550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.037227 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.057583 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.037448 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.042197 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.061960 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.056083 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.071533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4788 % Double Excitation Contribution (+/-): 0.6105 % / 1.9108 % ||T1||/||T2|| : 6.2180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.900837 | | 2 1 | 1 4 | 16 | | -0.354328 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.061394 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.047994 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.055294 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.035595 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.044593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.197463 Printed all double excitations greater than 0.031757 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2200196370 5.9870388758 2 0.3910695700 10.6415443217 3 0.4441333538 12.0854833307 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.729228232179111 @@ 3 2 -112.558178299183638 @@ 3 3 -112.505114515366614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3229 % Double Excitation Contribution : 8.6771 % ||T1||/||T2|| : 3.2442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.946074 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.119946 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.142162 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.076733 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.092439 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.086458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191126 Printed all double excitations greater than 0.058914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5448 % Double Excitation Contribution : 7.4552 % ||T1||/||T2|| : 3.5233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.945639 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.069205 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.123549 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.154649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192400 Printed all double excitations greater than 0.054608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8586 % Double Excitation Contribution : 19.1414 % ||T1||/||T2|| : 2.0553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.328295 | | 3 1 | 1 4 | 16 | | 0.817099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.099081 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.122826 | | 4 1 2 1 | 2 8 1 2 | 27 19 | 711 | 0.098217 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.210044 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.249635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.179843 Printed all double excitations greater than 0.087502 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1761684830 4.7937882776 2 0.3358848261 9.1398910534 3 0.3621183244 9.8537408553 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.773079386131670 @@ 3 2 -112.613363043065917 @@ 3 3 -112.587129544745608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8901 % Double Excitation Contribution (+/-): 0.6165 % / 1.4934 % ||T1||/||T2|| : 6.8115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.220899 | | 3 1 | 1 5 | 21 | | 0.953589 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.060860 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.045743 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.031302 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.032758 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.030153 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.046690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8823 % Double Excitation Contribution (+/-): 0.7422 % / 2.3755 % ||T1||/||T2|| : 5.5745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.698141 | | 3 1 | 1 4 | 16 | | 0.670550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.037227 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.042197 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.071533 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.061960 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.057583 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.056083 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.037448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4788 % Double Excitation Contribution (+/-): 0.6105 % / 1.9108 % ||T1||/||T2|| : 6.2180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.900837 | | 3 1 | 1 4 | 16 | | -0.354328 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.055294 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.044593 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.061394 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.035595 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.047994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.197463 Printed all double excitations greater than 0.031757 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1963425479 5.3427525071 2 0.2095543941 5.7022651309 3 0.7431693792 20.2226675114 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.752905321290271 @@ 4 2 -112.739693475063405 @@ 4 3 -112.206078489933446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5851 % Double Excitation Contribution : 11.4149 % ||T1||/||T2|| : 2.7858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.660128 | | 3 2 | 1 1 | 11 | | -0.659986 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.139015 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.139017 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.139044 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.139048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.188239 Printed all double excitations greater than 0.067572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1953 % Double Excitation Contribution : 13.8047 % ||T1||/||T2|| : 2.4988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.651025 | | 3 2 | 1 1 | 11 | | 0.651092 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.158715 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.147554 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.147534 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.158701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.185683 Printed all double excitations greater than 0.074309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6034 % Double Excitation Contribution : 20.3966 % ||T1||/||T2|| : 1.9755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.610857 | | 3 2 | 2 1 | 12 | | 0.610915 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.183156 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.182661 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.182644 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.183139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.178442 Printed all double excitations greater than 0.090325 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1714967159 4.6666630273 2 0.1925439915 5.2393885295 3 0.7451858071 20.2775373046 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.777751153260610 @@ 4 2 -112.756703877685752 @@ 4 3 -112.204062062076304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0516 % Double Excitation Contribution (+/-): 0.4422 % / 2.5062 % ||T1||/||T2|| : 5.7373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.690634 | | 3 2 | 1 1 | 11 | | 0.690690 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.066369 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.060557 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.060547 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.066366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197030 Printed all double excitations greater than 0.034342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2828 % Double Excitation Contribution (+/-): 0.4794 % / 3.2378 % ||T1||/||T2|| : 5.0894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.688194 | | 3 2 | 1 1 | 11 | | -0.688136 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.077878 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.066163 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.066164 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.077887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196248 Printed all double excitations greater than 0.038560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7909 % Double Excitation Contribution (+/-): 1.6476 % / 5.5615 % ||T1||/||T2|| : 3.5877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.662641 | | 3 2 | 2 1 | 12 | | 0.662336 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.068609 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.094765 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.094550 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.068639 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.094594 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.094806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.192656 Printed all double excitations greater than 0.053699 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -112.9492478691678627 Iter. 1: Coupled cluster CCSD energy : -112.7372963904113021 Iter. 2: Coupled cluster CCSD energy : -112.8259789142267948 Iter. 3: Coupled cluster CCSD energy : -112.8485009699193711 Iter. 4: Coupled cluster CCSD energy : -112.8467830025812475 Iter. 5: Coupled cluster CCSD energy : -112.8434121685352096 Iter. 6: Coupled cluster CCSD energy : -112.8423781178949810 Iter. 7: Coupled cluster CCSD energy : -112.8418655341129551 Iter. 8: Coupled cluster CCSD energy : -112.8417556190761388 Iter. 9: Coupled cluster CCSD energy : -112.8417240340436791 Iter. 10: Coupled cluster CCSD energy : -112.8417392636374643 Iter. 11: Coupled cluster CCSD energy : -112.8417276974495280 Iter. 12: Coupled cluster CCSD energy : -112.8417254671666257 Iter. 13: Coupled cluster CCSD energy : -112.8417247902608125 Iter. 14: Coupled cluster CCSD energy : -112.8417247667754566 Iter. 15: Coupled cluster CCSD energy : -112.8417247303964359 Iter. 16: Coupled cluster CCSD energy : -112.8417247654953997 Iter. 17: Coupled cluster CCSD energy : -112.8417247677527513 CCSD energy converged to within 0.10D-07 is -112.841724767753 Final 2-norm of the CC vector function: 6.58356149D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4731067497 Total RSTAR energy: -112.9492478692 Total CCSD energy: -112.8417247678 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1209929798 3.2923864597 2 0.2286176555 6.2210028610 3 0.4961273296 13.5003113833 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.720731787966400 @@ 1 2 -112.613107112252465 @@ 1 3 -112.345597438134746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6505 % Double Excitation Contribution : 9.3495 % ||T1||/||T2|| : 3.1138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.668567 | | 3 3 | 1 1 | 61 | | -0.668567 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.065043 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.065043 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.165877 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.165877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.190421 Printed all double excitations greater than 0.061154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1728 % Double Excitation Contribution : 9.8272 % ||T1||/||T2|| : 3.0292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.454075 | | 2 2 | 1 1 | 56 | | 0.578472 | | 3 3 | 1 1 | 61 | | 0.578472 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.140046 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.140591 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.140046 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.094015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.189919 Printed all double excitations greater than 0.062697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8606 % Double Excitation Contribution : 86.1394 % ||T1||/||T2|| : 0.4011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.099734 | | 1 1 | 1 5 | 45 | | 0.290058 | | 1 1 | 2 5 | 46 | | -0.086344 | | 2 2 | 1 1 | 56 | | -0.124049 | | 3 3 | 1 1 | 61 | | -0.124049 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | -0.266345 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.539908 | | 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.266345 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.539908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9258 Printed all single excitations greater than 0.074460 Printed all double excitations greater than 0.185623 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0696870581 1.8962813115 2 0.0978065203 2.6614508009 3 0.2851037909 7.7580687934 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.772037709688036 @@ 1 2 -112.743918247497902 @@ 1 3 -112.556620976870647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2057 % Double Excitation Contribution (+/-): 0.9816 % / 0.8127 % ||T1||/||T2|| : 7.3982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.691975 | | 3 3 | 1 1 | 61 | | 0.691975 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.035806 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.038266 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.035806 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.038266 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.073748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198198 Printed all double excitations greater than 0.026790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5925 % Double Excitation Contribution (+/-): 0.2645 % / 2.1430 % ||T1||/||T2|| : 6.3668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.693443 | | 3 3 | 1 1 | 61 | | -0.693443 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.040677 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.040677 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.109903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197578 Printed all double excitations greater than 0.031032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5808 % Double Excitation Contribution (+/-): 0.2673 % / 1.1519 % ||T1||/||T2|| : 8.3344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.965919 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.027055 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.041553 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.027055 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.041553 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.023920 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.023920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198576 Printed all double excitations greater than 0.023826 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1658275852 4.5123981336 2 0.3068842889 8.3507462937 3 0.3910962199 10.6422695032 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.675897182548468 @@ 2 2 -112.534840478835491 @@ 2 3 -112.450628547835009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0050 % Double Excitation Contribution : 7.9950 % ||T1||/||T2|| : 3.3923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.949286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.072503 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.057451 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.092632 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.151725 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.083867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.191838 Printed all double excitations greater than 0.056551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8149 % Double Excitation Contribution : 10.1851 % ||T1||/||T2|| : 2.9696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.929823 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.072720 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.199618 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.108646 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.088948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.189541 Printed all double excitations greater than 0.063828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.6879 % Double Excitation Contribution : 56.3121 % ||T1||/||T2|| : 0.8808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.152016 | | 2 1 | 1 4 | 16 | | 0.627769 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.296011 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.445539 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.176172 | | 4 1 1 3 | 2 3 3 1 | 6 30 | 3056 | 0.233825 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.335264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.132194 Printed all double excitations greater than 0.150083 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1214621834 3.3051541387 2 0.2641675832 7.1883656019 3 0.3081865677 8.3861831018 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.720262584382809 @@ 2 2 -112.577557184566643 @@ 2 3 -112.533538200063077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2936 % Double Excitation Contribution (+/-): 0.2518 % / 1.4546 % ||T1||/||T2|| : 7.5897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.967613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.038431 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.029024 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.060839 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.033857 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.027016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198286 Printed all double excitations greater than 0.026126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6367 % Double Excitation Contribution (+/-): 0.2010 % / 2.1623 % ||T1||/||T2|| : 6.4275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.949177 | | 2 1 | 1 4 | 16 | | 0.201383 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.094308 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.060607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197623 Printed all double excitations greater than 0.030746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6564 % Double Excitation Contribution (+/-): 0.6403 % / 8.7033 % ||T1||/||T2|| : 3.1149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.274493 | | 2 1 | 1 4 | 16 | | -0.885243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.086094 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.091167 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.061701 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.116612 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.137063 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.153169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.190427 Printed all double excitations greater than 0.061135 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1658275852 4.5123981336 2 0.3068842889 8.3507462937 3 0.3910962199 10.6422695032 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.675897182548468 @@ 3 2 -112.534840478835505 @@ 3 3 -112.450628547835009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0050 % Double Excitation Contribution : 7.9950 % ||T1||/||T2|| : 3.3923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.949286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.072503 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.057451 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.083867 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.092632 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.151725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.191838 Printed all double excitations greater than 0.056551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8149 % Double Excitation Contribution : 10.1851 % ||T1||/||T2|| : 2.9696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.929823 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.072720 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.088948 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.108646 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.199618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.189541 Printed all double excitations greater than 0.063828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.6879 % Double Excitation Contribution : 56.3121 % ||T1||/||T2|| : 0.8808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.152016 | | 3 1 | 1 4 | 16 | | 0.627769 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.296011 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.176172 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.445539 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.335264 | | 2 2 3 1 | 1 5 1 4 | 16 20 | 2866 | 0.233825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.132194 Printed all double excitations greater than 0.150083 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1214621834 3.3051541387 2 0.2641675832 7.1883656019 3 0.3081865677 8.3861831018 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.720262584382809 @@ 3 2 -112.577557184566643 @@ 3 3 -112.533538200063077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2936 % Double Excitation Contribution (+/-): 0.2518 % / 1.4546 % ||T1||/||T2|| : 7.5897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.967613 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.038431 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.029024 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.033857 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.060839 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.027016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198286 Printed all double excitations greater than 0.026126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6367 % Double Excitation Contribution (+/-): 0.2010 % / 2.1623 % ||T1||/||T2|| : 6.4275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.949177 | | 3 1 | 1 4 | 16 | | 0.201383 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.060607 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.094308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197623 Printed all double excitations greater than 0.030746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6564 % Double Excitation Contribution (+/-): 0.6403 % / 8.7033 % ||T1||/||T2|| : 3.1149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.274493 | | 3 1 | 1 4 | 16 | | -0.885243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.086094 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.091167 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.116612 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.061701 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.153169 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.137063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.190427 Printed all double excitations greater than 0.061135 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1183278350 3.2198641801 2 0.1209932185 3.2923929546 3 0.4738281466 12.8935197465 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.723396932783416 @@ 4 2 -112.720731549281965 @@ 4 3 -112.367896621155836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0732 % Double Excitation Contribution : 10.9268 % ||T1||/||T2|| : 2.8551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.662750 | | 3 2 | 1 1 | 11 | | -0.662750 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.138159 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.068617 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.138159 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.138159 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.068617 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.138159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.188757 Printed all double excitations greater than 0.066112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7108 % Double Excitation Contribution : 14.2892 % ||T1||/||T2|| : 2.4491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.650097 | | 3 2 | 1 1 | 11 | | 0.650097 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.167992 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.154582 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.154582 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.167992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.185160 Printed all double excitations greater than 0.075602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4536 % Double Excitation Contribution : 99.5464 % ||T1||/||T2|| : 0.0675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.066503 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.223322 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.223322 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.903394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.013470 Printed all double excitations greater than 0.199546 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0978074003 2.6614747474 2 0.1114190200 3.0318657617 3 0.4278341460 11.6419593261 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.743917367478204 @@ 4 2 -112.730305747745177 @@ 4 3 -112.413890621711104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5925 % Double Excitation Contribution (+/-): 0.2645 % / 2.1429 % ||T1||/||T2|| : 6.3669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.693465 | | 3 2 | 1 1 | 11 | | 0.693420 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.061449 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.040679 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.048449 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.048450 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.040683 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.061455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197578 Printed all double excitations greater than 0.031032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7454 % Double Excitation Contribution (+/-): 0.2345 % / 3.0201 % ||T1||/||T2|| : 5.4521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.690812 | | 3 2 | 1 1 | 11 | | -0.690764 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.078097 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.038511 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.057560 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.057565 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.038510 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.078101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196718 Printed all double excitations greater than 0.036081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0501 % Double Excitation Contribution (+/-): 6.5153 % / 93.4346 % ||T1||/||T2|| : 0.0224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.014905 | | 2 3 | 2 1 | 17 | | -0.004878 | | 3 2 | 1 1 | 11 | | -0.014907 | | 3 2 | 2 1 | 12 | | 0.004879 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.237560 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.241535 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.237559 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.864804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.004477 Printed all double excitations greater than 0.199950 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -112.8417247677527513 Iter. 1: Coupled cluster CC3 energy : -112.9104532091286330 Iter. 2: Coupled cluster CC3 energy : -112.9009624690792606 Iter. 3: Coupled cluster CC3 energy : -112.9109001921209767 Iter. 4: Coupled cluster CC3 energy : -112.9149659990871299 Iter. 5: Coupled cluster CC3 energy : -112.9147001614957446 Iter. 6: Coupled cluster CC3 energy : -112.9148874939622544 Iter. 7: Coupled cluster CC3 energy : -112.9149002666291750 Iter. 8: Coupled cluster CC3 energy : -112.9149345196672698 Iter. 9: Coupled cluster CC3 energy : -112.9149260029658279 Iter. 10: Coupled cluster CC3 energy : -112.9149279286500018 Iter. 11: Coupled cluster CC3 energy : -112.9149271215687946 Iter. 12: Coupled cluster CC3 energy : -112.9149282234360641 Iter. 13: Coupled cluster CC3 energy : -112.9149287840905913 Iter. 14: Coupled cluster CC3 energy : -112.9149289272786945 Iter. 15: Coupled cluster CC3 energy : -112.9149289495094592 Iter. 16: Coupled cluster CC3 energy : -112.9149289464057659 CC3 energy converged to within 0.10D-07 is -112.914928946406 Final 2-norm of the CC vector function: 4.32563053D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4731067497 Total RSTAR energy: -112.8417247678 Total CC3 energy: -112.9149289464 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector 2 2.52590144D-01 4.93943013D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.52590144D-01-4.93943013D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15286693 2 0.25259014 3 0.25259014 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.04939430 3 -0.04939430 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.31775297D-01 5.45050443D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.31775297D-01-5.45050443D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15281993 2 0.23177530 3 0.23177530 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05450504 3 -0.05450504 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.26174373D-01 5.73378274D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.26174373D-01-5.73378274D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15309877 2 0.22617437 3 0.22617437 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05733783 3 -0.05733783 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25463089D-01 5.63434255D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25463089D-01-5.63434255D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15308259 2 0.22546309 3 0.22546309 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05634343 3 -0.05634343 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25500929D-01 5.60251093D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25500929D-01-5.60251093D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15308133 2 0.22550093 3 0.22550093 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05602511 3 -0.05602511 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25389866D-01 5.58461553D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25389866D-01-5.58461553D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307452 2 0.22538987 3 0.22538987 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05584616 3 -0.05584616 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25461279D-01 5.57387456D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25461279D-01-5.57387456D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22546128 3 0.22546128 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05573875 3 -0.05573875 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25486188D-01 5.57574044D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25486188D-01-5.57574044D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22548619 3 0.22548619 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05575740 3 -0.05575740 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25471130D-01 5.57712299D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25471130D-01-5.57712299D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22547113 3 0.22547113 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05577123 3 -0.05577123 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25411643D-01 5.57858479D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25411643D-01-5.57858479D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22541164 3 0.22541164 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05578585 3 -0.05578585 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25359886D-01 5.57419053D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25359886D-01-5.57419053D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22535989 3 0.22535989 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05574191 3 -0.05574191 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25365077D-01 5.57277922D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25365077D-01-5.57277922D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22536508 3 0.22536508 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05572779 3 -0.05572779 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25380902D-01 5.57085131D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25380902D-01-5.57085131D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22538090 3 0.22538090 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05570851 3 -0.05570851 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25363652D-01 5.56984454D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25363652D-01-5.56984454D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22536365 3 0.22536365 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05569845 3 -0.05569845 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25353937D-01 5.57057192D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25353937D-01-5.57057192D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22535394 3 0.22535394 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05570572 3 -0.05570572 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25352480D-01 5.57054186D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25352480D-01-5.57054186D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22535248 3 0.22535248 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05570542 3 -0.05570542 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25359297D-01 5.57013041D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25359297D-01-5.57013041D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22535930 3 0.22535930 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05570130 3 -0.05570130 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25356245D-01 5.57012043D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25356245D-01-5.57012043D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22535625 3 0.22535625 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05570120 3 -0.05570120 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25354243D-01 5.57030354D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25354243D-01-5.57030354D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22535424 3 0.22535424 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05570304 3 -0.05570304 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25359187D-01 5.57007731D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25359187D-01-5.57007731D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22535919 3 0.22535919 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05570077 3 -0.05570077 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25377601D-01 5.56909721D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25377601D-01-5.56909721D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22537760 3 0.22537760 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05569097 3 -0.05569097 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25392264D-01 5.56888331D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25392264D-01-5.56888331D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22539226 3 0.22539226 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05568883 3 -0.05568883 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25399744D-01 5.56908618D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25399744D-01-5.56908618D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22539974 3 0.22539974 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05569086 3 -0.05569086 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25409678D-01 5.56964610D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25409678D-01-5.56964610D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22540968 3 0.22540968 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05569646 3 -0.05569646 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25413623D-01 5.57005069D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25413623D-01-5.57005069D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22541362 3 0.22541362 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05570051 3 -0.05570051 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25413340D-01 5.57004486D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25413340D-01-5.57004486D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22541334 3 0.22541334 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05570045 3 -0.05570045 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25405594D-01 5.57013717D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25405594D-01-5.57013717D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22540559 3 0.22540559 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05570137 3 -0.05570137 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25407402D-01 5.57022879D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25407402D-01-5.57022879D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22540740 3 0.22540740 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05570229 3 -0.05570229 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25411498D-01 5.57009937D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25411498D-01-5.57009937D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22541150 3 0.22541150 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05570099 3 -0.05570099 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25417085D-01 5.56910087D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25417085D-01-5.56910087D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22541708 3 0.22541708 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05569101 3 -0.05569101 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25420982D-01 5.56832631D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25420982D-01-5.56832631D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22542098 3 0.22542098 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05568326 3 -0.05568326 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25422353D-01 5.56779031D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25422353D-01-5.56779031D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22542235 3 0.22542235 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05567790 3 -0.05567790 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25417345D-01 5.56772296D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25417345D-01-5.56772296D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22541734 3 0.22541734 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05567723 3 -0.05567723 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25410588D-01 5.56765529D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25410588D-01-5.56765529D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22541059 3 0.22541059 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05567655 3 -0.05567655 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25418378D-01 5.56773810D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25418378D-01-5.56773810D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22541838 3 0.22541838 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05567738 3 -0.05567738 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25401327D-01 5.56726844D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25401327D-01-5.56726844D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22540133 3 0.22540133 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05567268 3 -0.05567268 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25402810D-01 5.56734303D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25402810D-01-5.56734303D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307133 2 0.22540281 3 0.22540281 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05567343 3 -0.05567343 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. *** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED. --- SEVERE ERROR, PROGRAM WILL BE ABORTED --- Date and time (Linux) : Wed Oct 9 14:38:01 2019 Host name : nazare079.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 7 minutes 25 seconds Total wall time used in DALTON: 54.16 seconds QTRACE dump of internal trace stack ======================== level module ======================== 6 CCEQ_SOL 5 CC_EXCI 4 CC_DRV 3 CC 2 DALTON 1 DALTON main ========================