************************************************************************ *************** 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 14:40:54 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC 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 .FREEZE 2 0 *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: 0.04 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 14:40:54 2019 Host name : nazare063.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 -Implicit frozen core calculation -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 : 0.036 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 14:40:54 2019 Host name : nazare063.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 14:40:54 2019 Host name : nazare063.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6387 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5224 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -112.8441355177236858 Iter. 1: Coupled cluster CC2 energy : -112.8334798888216994 Iter. 2: Coupled cluster CC2 energy : -112.8797333137710694 Iter. 3: Coupled cluster CC2 energy : -112.9525556399688497 Iter. 4: Coupled cluster CC2 energy : -112.9438879061655285 Iter. 5: Coupled cluster CC2 energy : -112.9418536400837638 Iter. 6: Coupled cluster CC2 energy : -112.9432493726369842 Iter. 7: Coupled cluster CC2 energy : -112.9436904245732904 Iter. 8: Coupled cluster CC2 energy : -112.9435162941726247 Iter. 9: Coupled cluster CC2 energy : -112.9435414955369623 Iter. 10: Coupled cluster CC2 energy : -112.9435241622709754 Iter. 11: Coupled cluster CC2 energy : -112.9435321431235053 Iter. 12: Coupled cluster CC2 energy : -112.9435326025867852 Iter. 13: Coupled cluster CC2 energy : -112.9435322362296148 Iter. 14: Coupled cluster CC2 energy : -112.9435323285680539 Iter. 15: Coupled cluster CC2 energy : -112.9435323192814735 CC2 energy converged to within 0.10D-07 is -112.943532319281 Final 2-norm of the CC vector function: 2.83429939D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4731067497 Total MP2 energy: -112.8441355177 Total CC2 energy: -112.9435323193 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2095172678 5.7012548732 2 0.2223587748 6.0506900524 3 0.4657341625 12.6732712344 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.734015051463302 @@ 1 2 -112.721173544523225 @@ 1 3 -112.477798156821109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8247 % Double Excitation Contribution : 9.1753 % ||T1||/||T2|| : 3.1462 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 | 34 | | 0.668327 | | 3 3 | 1 1 | 39 | | -0.668327 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.069089 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.069089 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.157203 | | 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.066778 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.157203 | | 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.066778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.190604 Printed all double excitations greater than 0.060582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9212 % Double Excitation Contribution : 16.0788 % ||T1||/||T2|| : 2.2846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.250779 | | 2 2 | 1 1 | 34 | | 0.612524 | | 3 3 | 1 1 | 39 | | 0.612524 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.154036 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.257931 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.154036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.183217 Printed all double excitations greater than 0.080197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0762 % Double Excitation Contribution : 10.9238 % ||T1||/||T2|| : 2.8556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.291924 | | 1 1 | 1 3 | 23 | | 0.849131 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.117402 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.144445 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.144445 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.068962 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.115783 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.068962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.188760 Printed all double excitations greater than 0.066102 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1411879349 3.8419191415 2 0.1714385077 4.6650791003 3 0.3315702785 9.0224862420 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.802344384413573 @@ 1 2 -112.772093811623606 @@ 1 3 -112.611962040741176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5904 % Double Excitation Contribution (+/-): 1.7538 % / 0.6558 % ||T1||/||T2|| : 6.3640 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 | 34 | | 0.689963 | | 3 3 | 1 1 | 39 | | 0.689963 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.032665 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.032665 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.108777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197576 Printed all double excitations greater than 0.031046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0519 % Double Excitation Contribution (+/-): 0.4421 % / 2.5060 % ||T1||/||T2|| : 5.7376 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 | 34 | | 0.690675 | | 3 3 | 1 1 | 39 | | -0.690675 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.126932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197030 Printed all double excitations greater than 0.034340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0190 % Double Excitation Contribution (+/-): 0.6785 % / 1.3025 % ||T1||/||T2|| : 7.0343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.955052 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.046404 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.058302 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.046404 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.058302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.198009 Printed all double excitations greater than 0.028149 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2200658837 5.9882973122 2 0.3910257547 10.6403520466 3 0.4448755417 12.1056792899 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.723466435605104 @@ 2 2 -112.552506564602169 @@ 2 3 -112.498656777615409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3275 % Double Excitation Contribution : 8.6725 % ||T1||/||T2|| : 3.2451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.946146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.092405 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.119843 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.142035 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.086608 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.076859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191131 Printed all double excitations greater than 0.058898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5531 % Double Excitation Contribution : 7.4469 % ||T1||/||T2|| : 3.5254 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 | 16 | | 0.945825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.154642 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.123565 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.069241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.192409 Printed all double excitations greater than 0.054578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7849 % Double Excitation Contribution : 19.2151 % ||T1||/||T2|| : 2.0504 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 | 16 | | 0.324335 | | 2 1 | 1 2 | 6 | | 0.818150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 2 1 | 6 2 | 34 | 0.098307 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.123055 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.099549 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.250341 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.210552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.179761 Printed all double excitations greater than 0.087670 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1761968553 4.7945603251 2 0.3360714390 9.1449690477 3 0.3622077291 9.8561736802 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.767335464021414 @@ 2 2 -112.607460880315372 @@ 2 3 -112.581324590187904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8918 % Double Excitation Contribution (+/-): 0.6159 % / 1.4924 % ||T1||/||T2|| : 6.8142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.220403 | | 2 1 | 1 3 | 11 | | 0.953730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.032747 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.046659 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.060819 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.045713 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.031292 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.030207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9055 % Double Excitation Contribution (+/-): 0.7360 % / 2.3585 % ||T1||/||T2|| : 5.5960 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 | 16 | | 0.703987 | | 2 1 | 1 2 | 6 | | 0.664725 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.036801 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.057941 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.037758 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.042556 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.061425 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.055528 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.070842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4663 % Double Excitation Contribution (+/-): 0.6136 % / 1.9201 % ||T1||/||T2|| : 6.2023 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 | 16 | | 0.898432 | | 2 1 | 1 2 | 6 | | -0.360107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.032019 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.061157 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.047861 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.055149 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.036108 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.045247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197450 Printed all double excitations greater than 0.031835 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2200658837 5.9882973122 2 0.3910257547 10.6403520466 3 0.4448755417 12.1056792899 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.723466435605104 @@ 3 2 -112.552506564602169 @@ 3 3 -112.498656777615395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3275 % Double Excitation Contribution : 8.6725 % ||T1||/||T2|| : 3.2451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.946146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.092405 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.142035 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.076859 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.119843 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.086608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191131 Printed all double excitations greater than 0.058898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5531 % Double Excitation Contribution : 7.4469 % ||T1||/||T2|| : 3.5254 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 | 18 | | 0.945825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.123565 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.154642 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.069241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.192409 Printed all double excitations greater than 0.054578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7849 % Double Excitation Contribution : 19.2151 % ||T1||/||T2|| : 2.0504 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 | 18 | | 0.324335 | | 3 1 | 1 2 | 6 | | 0.818150 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 3 1 | 11 2 | 39 | 0.098307 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.099549 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.123055 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.210552 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.250341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.179761 Printed all double excitations greater than 0.087670 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1761968553 4.7945603251 2 0.3360714390 9.1449690477 3 0.3622077291 9.8561736802 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.767335464021414 @@ 3 2 -112.607460880315372 @@ 3 3 -112.581324590187904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8918 % Double Excitation Contribution (+/-): 0.6159 % / 1.4924 % ||T1||/||T2|| : 6.8142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.220403 | | 3 1 | 1 3 | 11 | | 0.953730 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.032747 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.045713 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.060819 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.031292 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.030207 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.046659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9055 % Double Excitation Contribution (+/-): 0.7360 % / 2.3585 % ||T1||/||T2|| : 5.5960 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 | 18 | | 0.703987 | | 3 1 | 1 2 | 6 | | 0.664725 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.036801 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.042556 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.057941 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.070842 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.061425 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.055528 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.037758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4663 % Double Excitation Contribution (+/-): 0.6136 % / 1.9201 % ||T1||/||T2|| : 6.2023 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 | 18 | | 0.898432 | | 3 1 | 1 2 | 6 | | -0.360107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.032019 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.055149 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.061157 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.045247 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.036108 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.047861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197450 Printed all double excitations greater than 0.031835 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 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 0.1962659856 5.3406691423 2 0.2095189841 5.7013015755 3 0.7431643965 20.2225319239 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.747266333652220 @@ 4 2 -112.734013335184827 @@ 4 3 -112.200367922797412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5862 % Double Excitation Contribution : 11.4138 % ||T1||/||T2|| : 2.7859 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 | 12 | | 0.660140 | | 3 2 | 1 1 | 7 | | -0.660002 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.139023 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.139026 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.139052 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.139056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.188240 Printed all double excitations greater than 0.067569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1958 % Double Excitation Contribution : 13.8042 % ||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 | 12 | | 0.651041 | | 3 2 | 1 1 | 7 | | 0.651107 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.158734 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.147573 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.147553 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.158721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.185683 Printed all double excitations greater than 0.074308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6035 % Double Excitation Contribution : 20.3965 % ||T1||/||T2|| : 1.9756 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 | 13 | | 0.610722 | | 3 2 | 2 1 | 8 | | 0.611104 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.182699 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.183201 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.182594 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.183091 | +=============================================================================+ 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: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 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 0.1714420852 4.6651764489 2 0.1925402561 5.2392868842 3 0.7451789687 20.2773512218 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.772090234128669 @@ 4 2 -112.750992063198595 @@ 4 3 -112.198353350606283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0520 % Double Excitation Contribution (+/-): 0.4421 % / 2.5060 % ||T1||/||T2|| : 5.7377 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 | 12 | | 0.690646 | | 3 2 | 1 1 | 7 | | 0.690703 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.066375 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.060564 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.060553 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.066373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197030 Printed all double excitations greater than 0.034340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2830 % Double Excitation Contribution (+/-): 0.4793 % / 3.2378 % ||T1||/||T2|| : 5.0895 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 | 12 | | 0.688210 | | 3 2 | 1 1 | 7 | | -0.688153 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.077891 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.066176 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.066177 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.077900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196248 Printed all double excitations greater than 0.038559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7911 % Double Excitation Contribution (+/-): 1.6477 % / 5.5612 % ||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 | 13 | | 0.662777 | | 3 2 | 2 1 | 8 | | 0.662253 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.094538 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.068604 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.094757 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.068653 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.094610 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.094824 | +=============================================================================+ 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 : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.9435323192814735 Iter. 1: Coupled cluster CCSD energy : -112.7324479196236666 Iter. 2: Coupled cluster CCSD energy : -112.8208316937086266 Iter. 3: Coupled cluster CCSD energy : -112.8433391794187486 Iter. 4: Coupled cluster CCSD energy : -112.8416335880403381 Iter. 5: Coupled cluster CCSD energy : -112.8382854375137043 Iter. 6: Coupled cluster CCSD energy : -112.8372490720458075 Iter. 7: Coupled cluster CCSD energy : -112.8367359807576094 Iter. 8: Coupled cluster CCSD energy : -112.8366259441817903 Iter. 9: Coupled cluster CCSD energy : -112.8365939169219700 Iter. 10: Coupled cluster CCSD energy : -112.8366096398512042 Iter. 11: Coupled cluster CCSD energy : -112.8365981015337667 Iter. 12: Coupled cluster CCSD energy : -112.8365957255626739 Iter. 13: Coupled cluster CCSD energy : -112.8365950677903129 Iter. 14: Coupled cluster CCSD energy : -112.8365950492145657 Iter. 15: Coupled cluster CCSD energy : -112.8365950156605919 Iter. 16: Coupled cluster CCSD energy : -112.8365950537155129 Iter. 17: Coupled cluster CCSD energy : -112.8365950555503474 CCSD energy converged to within 0.10D-07 is -112.836595055550 Final 2-norm of the CC vector function: 7.26396439D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4731067497 Total RSTAR energy: -112.9435323193 Total CCSD energy: -112.8365950556 +--------------------------------------------+ ! 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: 1937 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 0.1209729788 3.2918422042 2 0.2285802057 6.2199838002 3 0.4955033083 13.4833308985 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.715622076786900 @@ 1 2 -112.608014849845745 @@ 1 3 -112.341091747286342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6329 % Double Excitation Contribution : 9.3671 % ||T1||/||T2|| : 3.1106 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 | 34 | | 0.668510 | | 3 3 | 1 1 | 39 | | -0.668510 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.065100 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.065100 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.166014 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.166014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.190403 Printed all double excitations greater than 0.061211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1531 % Double Excitation Contribution : 9.8469 % ||T1||/||T2|| : 3.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.454021 | | 2 2 | 1 1 | 34 | | 0.578420 | | 3 3 | 1 1 | 39 | | 0.578420 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.140182 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.140677 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.140182 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.094155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.189898 Printed all double excitations greater than 0.062760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9308 % Double Excitation Contribution : 87.0692 % ||T1||/||T2|| : 0.3854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.090635 | | 1 1 | 1 3 | 23 | | 0.280944 | | 1 1 | 2 3 | 24 | | -0.085784 | | 2 2 | 1 1 | 34 | | -0.120091 | | 3 3 | 1 1 | 39 | | -0.120091 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | -0.267370 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.544446 | | 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | -0.267370 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.544446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.071919 Printed all double excitations greater than 0.186622 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.0697376834 1.8976588970 2 0.0978206383 2.6618349719 3 0.2851438127 7.7591578421 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.766857372148650 @@ 1 2 -112.738774417271273 @@ 1 3 -112.551451242863877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2020 % Double Excitation Contribution (+/-): 0.9835 % / 0.8145 % ||T1||/||T2|| : 7.3904 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 | 34 | | 0.691976 | | 3 3 | 1 1 | 39 | | 0.691976 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.035869 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.038322 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.035869 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.038322 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.073807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5881 % Double Excitation Contribution (+/-): 0.2650 % / 2.1469 % ||T1||/||T2|| : 6.3609 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 | 34 | | 0.693434 | | 3 3 | 1 1 | 39 | | -0.693434 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.040730 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.040730 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.109994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.031061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5769 % Double Excitation Contribution (+/-): 0.2674 % / 1.1557 % ||T1||/||T2|| : 8.3228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.965938 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.027067 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.041583 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.027067 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.041583 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.024070 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.024070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023859 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.1658619625 4.5133335860 2 0.3068042206 8.3485675240 3 0.3910023243 10.6397144739 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.670733093100338 @@ 2 2 -112.529790834948230 @@ 2 3 -112.445592731234527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9823 % Double Excitation Contribution : 8.0177 % ||T1||/||T2|| : 3.3871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.949169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.092794 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.057504 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.072500 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.152029 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.084018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.191815 Printed all double excitations greater than 0.056631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7801 % Double Excitation Contribution : 10.2199 % ||T1||/||T2|| : 2.9639 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 | 16 | | 0.929654 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.199872 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.108739 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.073115 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.089014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.189505 Printed all double excitations greater than 0.063937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.2190 % Double Excitation Contribution : 56.7810 % ||T1||/||T2|| : 0.8724 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 | 16 | | 0.152003 | | 2 1 | 1 2 | 6 | | 0.624016 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.297310 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.447196 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.176483 | | 3 1 2 3 | 4 3 1 1 | 10 20 | 1518 | 0.235027 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.337431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.131482 Printed all double excitations greater than 0.150706 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1215414775 3.3073118416 2 0.2641269733 7.1872605497 3 0.3082726237 8.3885248036 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.715053578053670 @@ 2 2 -112.572468082286392 @@ 2 3 -112.528322431898843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2884 % Double Excitation Contribution (+/-): 0.2521 % / 1.4596 % ||T1||/||T2|| : 7.5778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.967667 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.038468 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | 0.029089 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.060988 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.033916 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.027091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6301 % Double Excitation Contribution (+/-): 0.2010 % / 2.1689 % ||T1||/||T2|| : 6.4184 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 | 16 | | 0.949353 | | 2 1 | 1 2 | 6 | | 0.200482 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.094450 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.060694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197616 Printed all double excitations greater than 0.030789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4971 % Double Excitation Contribution (+/-): 0.6518 % / 8.8510 % ||T1||/||T2|| : 3.0860 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 | 16 | | 0.273461 | | 2 1 | 1 2 | 6 | | -0.884760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.091516 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.086883 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.062292 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.117173 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.138446 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.155039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.190260 Printed all double excitations greater than 0.061653 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.1658619625 4.5133335860 2 0.3068042206 8.3485675240 3 0.3910023243 10.6397144739 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.670733093100324 @@ 3 2 -112.529790834948230 @@ 3 3 -112.445592731234527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9823 % Double Excitation Contribution : 8.0177 % ||T1||/||T2|| : 3.3871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.949169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.092794 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.072500 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.057504 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.084018 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.152029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.191815 Printed all double excitations greater than 0.056631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7801 % Double Excitation Contribution : 10.2199 % ||T1||/||T2|| : 2.9639 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 | 18 | | 0.929654 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.073115 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.108739 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.199872 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.089014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.189505 Printed all double excitations greater than 0.063937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.2190 % Double Excitation Contribution : 56.7810 % ||T1||/||T2|| : 0.8724 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 | 18 | | 0.152003 | | 3 1 | 1 2 | 6 | | 0.624016 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.297310 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.176483 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.447196 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.337431 | | 2 2 3 1 | 3 1 1 3 | 14 11 | 1378 | 0.235027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.131482 Printed all double excitations greater than 0.150706 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1215414775 3.3073118416 2 0.2641269733 7.1872605497 3 0.3082726237 8.3885248036 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.715053578053670 @@ 3 2 -112.572468082286392 @@ 3 3 -112.528322431898843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2884 % Double Excitation Contribution (+/-): 0.2521 % / 1.4596 % ||T1||/||T2|| : 7.5778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.967667 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.033916 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.038468 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | 0.029089 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.060988 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.027091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6301 % Double Excitation Contribution (+/-): 0.2010 % / 2.1689 % ||T1||/||T2|| : 6.4184 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 | 18 | | 0.949353 | | 3 1 | 1 2 | 6 | | 0.200482 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.060694 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.094450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197616 Printed all double excitations greater than 0.030789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4971 % Double Excitation Contribution (+/-): 0.6518 % / 8.8510 % ||T1||/||T2|| : 3.0860 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 | 18 | | 0.273461 | | 3 1 | 1 2 | 6 | | -0.884760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.086883 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.091516 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.117173 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.062292 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.155039 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.138446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.190260 Printed all double excitations greater than 0.061653 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.1183151644 3.2195193974 2 0.1209732942 3.2918507873 3 0.4730802736 12.8731690880 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.718279891111550 @@ 4 2 -112.715621761360978 @@ 4 3 -112.363514781917658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0565 % Double Excitation Contribution : 10.9435 % ||T1||/||T2|| : 2.8527 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 | 12 | | 0.662695 | | 3 2 | 1 1 | 7 | | -0.662694 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.138266 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.068685 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.138266 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.138266 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.068685 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.138266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.188740 Printed all double excitations greater than 0.066162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6858 % Double Excitation Contribution : 14.3142 % ||T1||/||T2|| : 2.4466 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 | 12 | | 0.650010 | | 3 2 | 1 1 | 7 | | 0.650010 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.168134 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.154692 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.154692 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.168134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.185133 Printed all double excitations greater than 0.075668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4537 % Double Excitation Contribution : 99.5463 % ||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 3 | 5 | | -0.066507 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.222989 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.222989 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.903519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.013472 Printed all double excitations greater than 0.199546 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.0978214096 2.6618559596 2 0.1114231681 3.0319786365 3 0.4270346019 11.6202026236 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.738773645987237 @@ 4 2 -112.725171887471390 @@ 4 3 -112.409560453638704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5882 % Double Excitation Contribution (+/-): 0.2650 % / 2.1468 % ||T1||/||T2|| : 6.3610 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 | 12 | | 0.693453 | | 3 2 | 1 1 | 7 | | 0.693414 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.061494 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.040733 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.048494 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.048495 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.040735 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.061500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.031060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7382 % Double Excitation Contribution (+/-): 0.2349 % / 3.0269 % ||T1||/||T2|| : 5.4459 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 | 12 | | 0.690784 | | 3 2 | 1 1 | 7 | | -0.690759 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.078173 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.038558 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.057616 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.057619 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.038557 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.078174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196711 Printed all double excitations greater than 0.036121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0509 % Double Excitation Contribution (+/-): 6.5391 % / 93.4100 % ||T1||/||T2|| : 0.0226 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 | 12 | | -0.015036 | | 2 3 | 2 1 | 13 | | 0.004905 | | 3 2 | 1 1 | 7 | | 0.015030 | | 3 2 | 2 1 | 8 | | -0.004897 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.237315 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.241967 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.237307 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.864771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.004513 Printed all double excitations greater than 0.199949 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.8365950555503474 Iter. 1: Coupled cluster CC3 energy : -112.9051808170645472 Iter. 2: Coupled cluster CC3 energy : -112.8957030686124909 Iter. 3: Coupled cluster CC3 energy : -112.9055884002086430 Iter. 4: Coupled cluster CC3 energy : -112.9096350162440814 Iter. 5: Coupled cluster CC3 energy : -112.9093740829664512 Iter. 6: Coupled cluster CC3 energy : -112.9095607655167299 Iter. 7: Coupled cluster CC3 energy : -112.9095722534472941 Iter. 8: Coupled cluster CC3 energy : -112.9096068185071999 Iter. 9: Coupled cluster CC3 energy : -112.9095982591829994 Iter. 10: Coupled cluster CC3 energy : -112.9096002205654088 Iter. 11: Coupled cluster CC3 energy : -112.9095994340139981 Iter. 12: Coupled cluster CC3 energy : -112.9096005256950264 Iter. 13: Coupled cluster CC3 energy : -112.9096010890077793 Iter. 14: Coupled cluster CC3 energy : -112.9096012271946279 Iter. 15: Coupled cluster CC3 energy : -112.9096012494078138 Iter. 16: Coupled cluster CC3 energy : -112.9096012464248844 CC3 energy converged to within 0.10D-07 is -112.909601246425 Final 2-norm of the CC vector function: 4.23202416D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4731067497 Total RSTAR energy: -112.8365950556 Total CC3 energy: -112.9096012464 +--------------------------------------------+ ! 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: 1937 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 2.52989937D-01 4.92417244D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.52989937D-01-4.92417244D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15287109 2 0.25298994 3 0.25298994 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.04924172 3 -0.04924172 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.32258087D-01 5.45053489D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.32258087D-01-5.45053489D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15282055 2 0.23225809 3 0.23225809 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05450535 3 -0.05450535 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.26682241D-01 5.73404350D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.26682241D-01-5.73404350D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15310149 2 0.22668224 3 0.22668224 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05734043 3 -0.05734043 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25922741D-01 5.63454211D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25922741D-01-5.63454211D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15308129 2 0.22592274 3 0.22592274 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05634542 3 -0.05634542 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25951685D-01 5.60120151D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25951685D-01-5.60120151D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15308152 2 0.22595169 3 0.22595169 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05601202 3 -0.05601202 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25840000D-01 5.58320296D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25840000D-01-5.58320296D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22584000 3 0.22584000 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05583203 3 -0.05583203 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25913151D-01 5.57243560D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25913151D-01-5.57243560D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22591315 3 0.22591315 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05572436 3 -0.05572436 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25939007D-01 5.57426414D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25939007D-01-5.57426414D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22593901 3 0.22593901 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05574264 3 -0.05574264 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25926977D-01 5.57558305D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25926977D-01-5.57558305D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22592698 3 0.22592698 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05575583 3 -0.05575583 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25860408D-01 5.57774781D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25860408D-01-5.57774781D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22586041 3 0.22586041 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05577748 3 -0.05577748 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25805959D-01 5.56357739D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25805959D-01-5.56357739D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22580596 3 0.22580596 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05563577 3 -0.05563577 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25819834D-01 5.56285154D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25819834D-01-5.56285154D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22581983 3 0.22581983 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05562852 3 -0.05562852 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25824643D-01 5.56225802D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25824643D-01-5.56225802D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22582464 3 0.22582464 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05562258 3 -0.05562258 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25815486D-01 5.56185045D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25815486D-01-5.56185045D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22581549 3 0.22581549 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05561850 3 -0.05561850 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25806751D-01 5.56224658D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25806751D-01-5.56224658D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22580675 3 0.22580675 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05562247 3 -0.05562247 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25800882D-01 5.56229995D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25800882D-01-5.56229995D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22580088 3 0.22580088 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05562300 3 -0.05562300 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25831776D-01 5.56137950D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25831776D-01-5.56137950D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22583178 3 0.22583178 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05561379 3 -0.05561379 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25837438D-01 5.56179225D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25837438D-01-5.56179225D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22583744 3 0.22583744 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05561792 3 -0.05561792 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25838187D-01 5.56193576D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25838187D-01-5.56193576D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22583819 3 0.22583819 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05561936 3 -0.05561936 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25838511D-01 5.56118090D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25838511D-01-5.56118090D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22583851 3 0.22583851 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05561181 3 -0.05561181 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25852675D-01 5.56071906D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25852675D-01-5.56071906D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22585268 3 0.22585268 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05560719 3 -0.05560719 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25854986D-01 5.56053425D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25854986D-01-5.56053425D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22585499 3 0.22585499 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05560534 3 -0.05560534 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25868539D-01 5.56083281D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25868539D-01-5.56083281D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22586854 3 0.22586854 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05560833 3 -0.05560833 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25876724D-01 5.56142955D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25876724D-01-5.56142955D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22587672 3 0.22587672 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05561430 3 -0.05561430 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25877579D-01 5.56116642D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25877579D-01-5.56116642D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22587758 3 0.22587758 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05561166 3 -0.05561166 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25876980D-01 5.56034230D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25876980D-01-5.56034230D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22587698 3 0.22587698 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05560342 3 -0.05560342 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25885846D-01 5.55982466D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25885846D-01-5.55982466D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22588585 3 0.22588585 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05559825 3 -0.05559825 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25929970D-01 5.55958490D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25929970D-01-5.55958490D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22592997 3 0.22592997 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05559585 3 -0.05559585 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25932200D-01 5.55955963D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25932200D-01-5.55955963D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22593220 3 0.22593220 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05559560 3 -0.05559560 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25933166D-01 5.55951914D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25933166D-01-5.55951914D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22593317 3 0.22593317 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05559519 3 -0.05559519 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25934728D-01 5.55996142D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25934728D-01-5.55996142D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22593473 3 0.22593473 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05559961 3 -0.05559961 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25945884D-01 5.56020049D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25945884D-01-5.56020049D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22594588 3 0.22594588 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05560200 3 -0.05560200 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25952145D-01 5.56013179D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25952145D-01-5.56013179D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22595215 3 0.22595215 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05560132 3 -0.05560132 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25949878D-01 5.56006281D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25949878D-01-5.56006281D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22594988 3 0.22594988 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05560063 3 -0.05560063 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25945403D-01 5.56027760D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25945403D-01-5.56027760D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22594540 3 0.22594540 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05560278 3 -0.05560278 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25942042D-01 5.56029844D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25942042D-01-5.56029844D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22594204 3 0.22594204 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05560298 3 -0.05560298 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.25940248D-01 5.56051747D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.25940248D-01-5.56051747D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15307388 2 0.22594025 3 0.22594025 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05560517 3 -0.05560517 ==== 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 14:41:35 2019 Host name : nazare063.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 5 minutes 58 seconds Total wall time used in DALTON: 40.37 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 ========================