************************************************************************ *************** 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 14:54:19 2019 Host name : nazare072.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ 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 3.300 ******************************************************************* *********** 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-pVTZ" 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-pVTZ" 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 1.41454261 Isotope 1 6 : 0.00000000 0.00000000 -1.88545739 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- 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 -1.8854573947 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4145426053 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 : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.746285 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 20.908081 0.000000 1.000000 0.000000 IC 20.908081 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 24171.47 MHz ( 0.806273 cm-1) @ Nuclear repulsion energy : 14.545454545455 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C pz 7 6 C pz 10 7 C pz 13 8 C dxx 14 9 C dyy 17 10 C dzz 19 11 C dxx 20 12 C dyy 23 13 C dzz 25 14 C fxxz 28 15 C fyyz 33 16 C fzzz 35 17 O s 36 18 O s 37 19 O s 38 20 O s 39 21 O pz 42 22 O pz 45 23 O pz 48 24 O dxx 49 25 O dyy 52 26 O dzz 54 27 O dxx 55 28 O dyy 58 29 O dzz 60 30 O fxxz 63 31 O fyyz 68 32 O fzzz 70 Symmetry B1 ( 2) 33 C px 5 34 C px 8 35 C px 11 36 C dxz 16 37 C dxz 22 38 C fxxx 26 39 C fxyy 29 40 C fxzz 31 41 O px 40 42 O px 43 43 O px 46 44 O dxz 51 45 O dxz 57 46 O fxxx 61 47 O fxyy 64 48 O fxzz 66 Symmetry B2 ( 3) 49 C py 6 50 C py 9 51 C py 12 52 C dyz 18 53 C dyz 24 54 C fxxy 27 55 C fyyy 32 56 C fyzz 34 57 O py 41 58 O py 44 59 O py 47 60 O dyz 53 61 O dyz 59 62 O fxxy 62 63 O fyyy 67 64 O fyzz 69 Symmetry A2 ( 4) 65 C dxy 15 66 C dxy 21 67 C fxyz 30 68 O dxy 50 69 O dxy 56 70 O fxyz 65 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 0.00359647 0.00914133 0.03049218 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.64 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.17 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 -20.681446 -11.339105 -1.351310 -0.799255 -0.539995 -0.293788 Huckel EWMO eigenvalues for symmetry : 2 -0.641560 -0.381540 Huckel EWMO eigenvalues for symmetry : 3 -0.641560 -0.381540 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:54:20 2019 Host name : nazare072.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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.132127315 2.32D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.990690 @ MULPOP C 1.13; O -1.13; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -111.804101752 3.55D+00 3.28D-01 5 1 1 0 Virial theorem: -V/T = 2.026652 @ MULPOP C -0.81; O 0.81; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.405045103 6.63D-01 -6.01D-01 5 1 1 0 Virial theorem: -V/T = 2.013633 @ MULPOP C 0.15; O -0.15; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.434937816 1.06D-01 -2.99D-02 5 1 1 0 Virial theorem: -V/T = 2.008671 @ MULPOP C 0.42; O -0.42; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.438509227 9.76D-02 -3.57D-03 5 1 1 0 Virial theorem: -V/T = 2.008479 @ MULPOP C 0.44; O -0.44; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.444502965 5.19D-02 -5.99D-03 5 1 1 0 Virial theorem: -V/T = 2.008327 @ MULPOP C 0.42; O -0.42; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.446293841 1.60D-02 -1.79D-03 5 1 1 0 Virial theorem: -V/T = 2.007734 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 8 -112.446511175 7.15D-03 -2.17D-04 5 1 1 0 Virial theorem: -V/T = 2.007451 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 9 -112.446513530 4.07D-03 -2.35D-06 5 1 1 0 Virial theorem: -V/T = 2.007457 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 10 -112.446515873 2.15D-04 -2.34D-06 5 1 1 0 Virial theorem: -V/T = 2.007433 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 11 -112.446515874 1.67D-04 -8.58D-10 5 1 1 0 Virial theorem: -V/T = 2.007432 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 12 -112.446515877 4.12D-05 -3.61D-09 5 1 1 0 Virial theorem: -V/T = 2.007433 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 13 -112.446515877 4.12D-06 -2.18D-10 5 1 1 0 Virial theorem: -V/T = 2.007432 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 14 -112.446515877 3.43D-07 -2.64D-12 5 1 1 0 @ *** DIIS converged in 14 iterations ! @ Converged SCF energy, gradient: -112.446515877429 3.43D-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 -20.62179711 -11.53114750 -1.22793314 -0.80986043 -0.49023251 0.15673599 0.26656478 0.39656385 0.69132695 0.79122489 0.98209690 1.14239207 1.25643365 1.77805076 1.88286980 2.49313112 2.67987176 2.88244944 3.04875052 3.14389701 3.45758094 3.96399000 4.80568020 5.48881857 5.60110624 2 B1 -0.47471738 -0.01773019 0.40524021 0.77775085 0.91057692 1.73818591 1.97841227 2.83898317 2.98945922 3.30802613 3.48443232 3.78537802 5.60718000 5.72713268 6.93589877 7.20318707 3 B2 -0.47471738 -0.01773019 0.40524021 0.77775085 0.91057692 1.73818591 1.97841227 2.83898317 2.98945922 3.30802613 3.48443232 3.78537802 5.60718000 5.72713268 6.93589877 7.20318707 4 A2 0.79122489 1.77805076 2.88244944 3.14389701 5.60110624 6.74019774 E(LUMO) : -0.01773019 au (symmetry 3) - E(HOMO) : -0.47471738 au (symmetry 3) ------------------------------------------ gap : 0.45698719 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.432 0.090 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.446515877429 @ Nuclear repulsion: 14.545454545455 @ Electronic energy: -126.991970422884 @ Final gradient norm: 0.000000342723 Date and time (Linux) : Wed Oct 9 14:54:20 2019 Host name : nazare072.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 0.0003 0.9973 -0.0021 -0.0014 0.0005 0.0029 -0.0118 2 C :s 0.0010 -0.0127 0.2247 -0.9818 0.1609 -0.3403 -0.3957 3 C :s -0.0003 0.0034 -0.0025 -0.0292 -0.0021 -0.0943 -0.8964 4 C :s 0.0007 -0.0006 -0.0318 0.1315 0.0982 -0.0150 4.2392 5 C :pz -0.0003 0.0050 0.1205 0.0736 -0.7547 -0.6420 0.1939 6 C :pz 0.0007 -0.0046 -0.0098 -0.0128 -0.0072 0.1543 0.2193 7 C :pz 0.0007 -0.0016 -0.0225 0.0060 0.0654 -0.6455 -0.0270 8 C :dxx -0.0001 0.0009 -0.0022 -0.0025 0.0027 -0.0182 -0.1063 9 C :dyy -0.0001 0.0009 -0.0022 -0.0025 0.0027 -0.0182 -0.1063 10 C :dzz -0.0001 0.0012 0.0045 -0.0044 -0.0089 0.0035 -0.1065 11 C :dxx -0.0002 0.0020 -0.0051 -0.0093 -0.0026 -0.0667 -0.6709 12 C :dyy -0.0002 0.0020 -0.0051 -0.0093 -0.0026 -0.0667 -0.6709 13 C :dzz 0.0002 0.0017 0.0076 -0.0156 -0.0251 -0.0649 -0.6996 14 C :fxxz -0.0001 0.0002 -0.0002 0.0012 0.0002 -0.0138 -0.0121 15 C :fyyz -0.0001 0.0002 -0.0002 0.0012 0.0002 -0.0138 -0.0121 16 C :fzzz 0.0000 0.0000 0.0022 -0.0006 -0.0001 -0.0101 -0.0168 17 O :s 0.9958 -0.0001 -0.0077 0.0009 0.0040 -0.0163 0.0122 18 O :s -0.0156 -0.0002 0.9059 0.2931 0.1740 0.1784 -0.0798 19 O :s 0.0052 -0.0001 0.0032 0.0013 -0.0093 -0.0360 0.0143 20 O :s -0.0006 0.0013 0.0003 0.0487 0.1245 0.6822 -0.4434 21 O :pz -0.0030 0.0004 -0.0238 0.2060 0.5460 -0.6903 0.1028 22 O :pz 0.0019 -0.0015 -0.0165 0.0005 -0.0048 0.1291 -0.1371 23 O :pz 0.0015 -0.0006 0.0019 -0.0107 0.0224 -0.4580 0.1697 27 O :dxx 0.0025 -0.0002 -0.0003 0.0006 -0.0052 -0.0376 0.0174 28 O :dyy 0.0025 -0.0002 -0.0003 0.0006 -0.0052 -0.0376 0.0174 29 O :dzz 0.0022 0.0003 0.0039 -0.0079 -0.0218 -0.0286 0.0225 32 O :fzzz 0.0000 0.0001 0.0004 0.0008 0.0022 -0.0103 0.0094 Orbital 8 9 10 11 12 13 14 1 C :s 0.0646 0.0447 0.0000 -0.1332 -0.3036 0.5499 -0.0000 2 C :s 0.3608 0.1745 0.0000 -0.6665 -1.7057 2.7989 -0.0000 3 C :s 0.1846 0.1167 -0.0000 0.1876 1.0016 -0.9276 0.0000 4 C :s -1.5761 -0.6178 0.0000 1.3363 -3.6602 0.4721 -0.0000 5 C :pz 0.3865 -0.1442 0.0000 -0.2933 -0.2300 -0.8387 -0.0000 6 C :pz 1.1470 0.4757 0.0000 1.0430 0.1921 1.0529 0.0000 7 C :pz -1.9676 -0.1845 0.0000 1.0000 -1.3475 -0.7142 -0.0000 8 C :dxx 0.0121 0.0104 0.0135 0.0291 0.1282 -0.1318 0.0129 9 C :dyy 0.0121 0.0104 -0.0135 0.0291 0.1282 -0.1318 -0.0129 10 C :dzz 0.0329 -0.0001 -0.0000 0.0366 0.1352 -0.1222 0.0000 11 C :dxx 0.1824 0.0028 -0.5041 0.1843 1.1824 -0.6196 0.0602 12 C :dyy 0.1824 0.0028 0.5041 0.1843 1.1824 -0.6196 -0.0602 13 C :dzz 0.0370 0.3629 -0.0000 0.2257 0.1843 -1.4220 -0.0000 14 C :fxxz -0.0688 -0.0356 -0.0013 -0.0673 -0.0183 -0.0824 -0.0460 15 C :fyyz -0.0688 -0.0356 0.0013 -0.0673 -0.0183 -0.0824 0.0460 16 C :fzzz -0.0826 -0.0169 -0.0000 -0.0447 -0.0205 -0.0782 0.0000 17 O :s -0.0463 0.0481 0.0000 0.1106 -0.1190 -0.0579 -0.0000 18 O :s -0.1182 -0.1700 0.0000 0.6390 -0.5188 -0.1446 -0.0000 19 O :s -0.0992 -0.5796 0.0000 0.7247 -0.5223 -0.1772 -0.0000 20 O :s 1.5213 2.3247 -0.0000 -4.7256 4.2834 1.9957 0.0000 21 O :pz 0.2703 -0.1980 0.0000 -0.1027 -0.1404 -0.1440 -0.0000 22 O :pz 0.1011 -0.7142 -0.0000 -1.2525 0.0289 -0.4855 -0.0000 23 O :pz -0.4885 1.0181 0.0000 2.1512 -0.9663 -0.5008 -0.0000 24 O :dxx -0.0050 -0.0671 0.0004 0.0570 -0.0363 -0.0066 0.0081 25 O :dyy -0.0050 -0.0671 -0.0004 0.0570 -0.0363 -0.0066 -0.0081 26 O :dzz -0.0085 -0.0549 0.0000 0.0714 -0.0520 -0.0256 -0.0000 27 O :dxx -0.1100 -0.4093 -0.0269 0.5690 -0.4160 -0.1646 -0.4996 28 O :dyy -0.1100 -0.4093 0.0269 0.5690 -0.4160 -0.1646 0.4996 29 O :dzz -0.0510 -0.4639 0.0000 0.5933 -0.4365 -0.1017 -0.0000 30 O :fxxz -0.0025 0.0479 0.0016 0.0796 0.0048 0.0384 0.0032 31 O :fyyz -0.0025 0.0479 -0.0016 0.0796 0.0048 0.0384 -0.0032 32 O :fzzz -0.0057 0.0514 0.0000 0.0812 0.0005 0.0296 0.0000 Orbital 15 1 C :s 0.0237 2 C :s 0.2997 3 C :s -0.0306 4 C :s 0.2483 5 C :pz 3.5588 6 C :pz -4.9280 7 C :pz -0.4042 8 C :dxx 0.0214 9 C :dyy 0.0214 10 C :dzz -0.0673 11 C :dxx -0.0953 12 C :dyy -0.0953 13 C :dzz -0.0255 14 C :fxxz 0.2890 15 C :fyyz 0.2890 16 C :fzzz 0.3477 17 O :s 0.1361 18 O :s 0.6758 19 O :s -0.0159 20 O :s -0.8227 21 O :pz -0.2316 22 O :pz -0.0687 23 O :pz 0.2737 24 O :dxx -0.0125 25 O :dyy -0.0125 26 O :dzz -0.0100 27 O :dxx 0.1518 28 O :dyy 0.1518 29 O :dzz -0.3128 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.2479 -0.8489 0.2537 -0.0617 0.1098 -3.9384 2.3797 2 C :px 0.0118 0.1180 1.6255 0.1261 0.0168 5.9329 -3.7106 3 C :px -0.0265 -0.2541 -1.4847 0.2126 -0.4338 0.3479 -0.4028 4 C :dxz -0.0067 0.0009 0.0029 0.0012 0.0144 0.0021 0.0072 5 C :dxz -0.0338 0.0156 0.0372 -0.4662 -0.9441 -0.2495 -0.3859 6 C :fxxx -0.0004 -0.0102 -0.1087 -0.0137 0.0033 -0.4175 0.2151 7 C :fxyy -0.0004 -0.0102 -0.1087 -0.0137 0.0033 -0.4175 0.2151 8 C :fxzz -0.0054 -0.0057 -0.1108 0.0003 -0.0072 -0.3592 0.3959 9 O :px -0.8837 0.3765 0.0543 0.2927 0.0080 -0.1885 -0.0694 10 O :px 0.0300 -0.0599 -0.0009 1.1996 -0.9062 0.0930 -0.0083 11 O :px -0.0630 0.1079 0.1120 -1.1521 1.1313 0.2932 0.2342 12 O :dxz 0.0027 0.0020 0.0020 0.0018 0.0103 0.0047 0.0070 13 O :dxz 0.0167 0.0075 -0.0204 0.0150 0.1001 -0.4437 -0.8811 14 O :fxxx -0.0016 0.0045 -0.0003 -0.0859 0.0620 -0.0103 -0.0008 15 O :fxyy -0.0016 0.0045 -0.0003 -0.0859 0.0620 -0.0103 -0.0008 16 O :fxzz -0.0049 0.0041 -0.0002 -0.0833 0.0631 -0.0085 0.0032 Orbital 8 9 10 11 1 C :px -0.0000 0.1257 -0.0248 0.1224 2 C :px 0.0000 -0.1548 -0.0618 0.9298 3 C :px -0.0000 -0.1420 0.2069 -0.0566 4 C :dxz -0.0000 -0.5435 -1.0712 0.0950 5 C :dxz 0.0000 0.1314 0.7653 -0.1200 6 C :fxxx 0.2041 0.1270 -0.0508 -0.1063 7 C :fxyy -0.6124 0.1270 -0.0508 -0.1063 8 C :fxzz 0.0000 -0.4803 0.2664 -0.4670 9 O :px 0.0000 1.3909 -1.0677 -3.5629 10 O :px 0.0000 -2.2743 1.6926 5.7047 11 O :px -0.0000 -0.0130 -0.2038 0.3754 12 O :dxz 0.0000 -0.0246 0.0122 -0.0084 13 O :dxz -0.0000 -0.3563 0.3187 -0.1504 14 O :fxxx 0.0011 0.1805 -0.1200 -0.3909 15 O :fxyy -0.0034 0.1805 -0.1200 -0.3909 16 O :fxzz -0.0000 0.1127 -0.0949 -0.4421 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.2479 -0.8489 0.2537 -0.0617 0.1098 -3.9384 2.3797 2 C :py 0.0118 0.1180 1.6255 0.1261 0.0168 5.9329 -3.7106 3 C :py -0.0265 -0.2541 -1.4847 0.2126 -0.4338 0.3479 -0.4028 4 C :dyz -0.0067 0.0009 0.0029 0.0012 0.0144 0.0021 0.0072 5 C :dyz -0.0338 0.0156 0.0372 -0.4662 -0.9441 -0.2495 -0.3859 6 C :fxxy -0.0004 -0.0102 -0.1087 -0.0137 0.0033 -0.4175 0.2151 7 C :fyyy -0.0004 -0.0102 -0.1087 -0.0137 0.0033 -0.4175 0.2151 8 C :fyzz -0.0054 -0.0057 -0.1108 0.0003 -0.0072 -0.3592 0.3959 9 O :py -0.8837 0.3765 0.0543 0.2927 0.0080 -0.1885 -0.0694 10 O :py 0.0300 -0.0599 -0.0009 1.1996 -0.9062 0.0930 -0.0083 11 O :py -0.0630 0.1079 0.1120 -1.1521 1.1313 0.2932 0.2342 12 O :dyz 0.0027 0.0020 0.0020 0.0018 0.0103 0.0047 0.0070 13 O :dyz 0.0167 0.0075 -0.0204 0.0150 0.1001 -0.4437 -0.8811 14 O :fxxy -0.0016 0.0045 -0.0003 -0.0859 0.0620 -0.0103 -0.0008 15 O :fyyy -0.0016 0.0045 -0.0003 -0.0859 0.0620 -0.0103 -0.0008 16 O :fyzz -0.0049 0.0041 -0.0002 -0.0833 0.0631 -0.0085 0.0032 Orbital 8 9 10 11 1 C :py -0.0000 0.1257 -0.0248 0.1224 2 C :py 0.0000 -0.1548 -0.0618 0.9298 3 C :py -0.0000 -0.1420 0.2069 -0.0566 4 C :dyz 0.0000 -0.5435 -1.0712 0.0950 5 C :dyz -0.0000 0.1314 0.7653 -0.1200 6 C :fxxy -0.6124 0.1270 -0.0508 -0.1063 7 C :fyyy 0.2041 0.1270 -0.0508 -0.1063 8 C :fyzz -0.0000 -0.4803 0.2664 -0.4670 9 O :py -0.0000 1.3909 -1.0677 -3.5629 10 O :py 0.0000 -2.2743 1.6926 5.7047 11 O :py 0.0000 -0.0130 -0.2038 0.3754 12 O :dyz 0.0000 -0.0246 0.0122 -0.0084 13 O :dyz -0.0000 -0.3563 0.3187 -0.1504 14 O :fxxy -0.0034 0.1805 -0.1200 -0.3909 15 O :fyyy 0.0011 0.1805 -0.1200 -0.3909 16 O :fyzz -0.0000 0.1127 -0.0949 -0.4421 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy 0.0270 -0.0258 0.0764 1.1780 -0.0323 0.0246 2 C :dxy -1.0082 -0.1204 -0.0272 -0.6096 0.0537 -0.0484 3 C :fxyz -0.0026 0.0920 0.9927 -0.0626 0.0759 -0.0446 4 O :dxy 0.0009 -0.0162 -0.0139 0.0065 -0.0292 -1.1646 5 O :dxy -0.0539 0.9991 -0.1399 0.0671 0.0089 0.5894 6 O :fxyz 0.0033 -0.0064 -0.0401 0.0132 1.0001 -0.0269 Total CPU time used in SIRIUS : 0.48 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 14:54:20 2019 Host name : nazare072.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -112.8888054184538703 Iter. 1: Coupled cluster CC2 energy : -112.8831882277753209 Iter. 2: Coupled cluster CC2 energy : -112.9283864160512962 Iter. 3: Coupled cluster CC2 energy : -112.9712623739101787 Iter. 4: Coupled cluster CC2 energy : -113.0619287645857156 Iter. 5: Coupled cluster CC2 energy : -112.9412304148343509 Iter. 6: Coupled cluster CC2 energy : -113.0393896315167410 Iter. 7: Coupled cluster CC2 energy : -113.0568966988095241 Iter. 8: Coupled cluster CC2 energy : -113.0561246348510593 Iter. 9: Coupled cluster CC2 energy : -113.0549549515520340 Iter. 10: Coupled cluster CC2 energy : -113.0548374881702500 Iter. 11: Coupled cluster CC2 energy : -113.0547971520441308 Iter. 12: Coupled cluster CC2 energy : -113.0543682788602666 Iter. 13: Coupled cluster CC2 energy : -113.0543891728222263 Iter. 14: Coupled cluster CC2 energy : -113.0543517923706389 Iter. 15: Coupled cluster CC2 energy : -113.0543466967089614 Iter. 16: Coupled cluster CC2 energy : -113.0543458790997704 Iter. 17: Coupled cluster CC2 energy : -113.0543462552249281 Iter. 18: Coupled cluster CC2 energy : -113.0543460026812426 Iter. 19: Coupled cluster CC2 energy : -113.0543461466306780 Iter. 20: Coupled cluster CC2 energy : -113.0543460908781555 Iter. 21: Coupled cluster CC2 energy : -113.0543460932928213 CC2 energy converged to within 0.10D-07 is -113.054346093293 Final 2-norm of the CC vector function: 1.62608489D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4465158774 Total MP2 energy: -112.8888054185 Total CC2 energy: -113.0543460933 +--------------------------------------------+ ! 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: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1870264314 5.0892480815 2 0.2042548210 5.5580564099 3 0.4178066795 11.3690980804 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.867319661921826 @@ 1 2 -112.850091272331483 @@ 1 3 -112.636539413829993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8181 % Double Excitation Contribution : 23.1819 % ||T1||/||T2|| : 1.8204 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 | 136 | | 0.595960 | | 3 3 | 1 1 | 151 | | 0.595960 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.178988 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.301327 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.178988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.175292 Printed all double excitations greater than 0.096295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1279 % Double Excitation Contribution : 13.8721 % ||T1||/||T2|| : 2.4917 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 | 136 | | 0.645149 | | 3 3 | 1 1 | 151 | | -0.645149 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.074733 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.074733 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.188167 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.096528 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.188167 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.096528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.185610 Printed all double excitations greater than 0.074490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1251 % Double Excitation Contribution : 14.8749 % ||T1||/||T2|| : 2.3922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | -0.343578 | | 1 1 | 1 5 | 109 | | 0.802752 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.116330 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | -0.167355 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | -0.167355 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.128956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9212 Printed all single excitations greater than 0.184527 Printed all double excitations greater than 0.077136 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1412714606 3.8441919925 2 0.1688291037 4.5940736055 3 0.2984104269 8.1201607794 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.913074632685237 @@ 1 2 -112.885516989634212 @@ 1 3 -112.755935666366355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4784 % Double Excitation Contribution (+/-): 2.6674 % / 0.8541 % ||T1||/||T2|| : 5.2342 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 | 136 | | 0.679893 | | 3 3 | 1 1 | 151 | | 0.679893 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.132710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.196447 Printed all double excitations greater than 0.037532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6354 % Double Excitation Contribution (+/-): 0.5740 % / 3.7906 % ||T1||/||T2|| : 4.6810 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 | 136 | | 0.680028 | | 3 3 | 1 1 | 151 | | -0.680028 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.154758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195587 Printed all double excitations greater than 0.041783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0696 % Double Excitation Contribution (+/-): 1.0474 % / 1.8830 % ||T1||/||T2|| : 5.7554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | -0.223132 | | 1 1 | 1 5 | 109 | | 0.912089 | | 1 1 | 3 5 | 111 | | -0.210889 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | -0.053665 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | -0.067575 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | -0.053665 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | -0.067575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.034237 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 76 Start vector guessed from diagonal ... selected element no. 77 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2230923200 6.0706508332 2 0.3545100139 9.6467081939 3 0.4306049872 11.7173577495 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.831253773314174 @@ 2 2 -112.699836079416315 @@ 2 3 -112.623741106091245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1507 % Double Excitation Contribution : 11.8493 % ||T1||/||T2|| : 2.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.918876 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.154202 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.130314 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.094708 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.086337 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.108049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.187777 Printed all double excitations greater than 0.068846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7081 % Double Excitation Contribution : 10.2919 % ||T1||/||T2|| : 2.9524 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 | 76 | | 0.925794 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.073342 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.179604 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.145722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.189429 Printed all double excitations greater than 0.064162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.2462 % Double Excitation Contribution : 28.7538 % ||T1||/||T2|| : 1.5741 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 | 76 | | -0.224414 | | 1 2 | 2 1 | 77 | | 0.206965 | | 2 1 | 1 4 | 46 | | -0.750720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.169884 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.125018 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.124404 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.237949 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.279434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.168815 Printed all double excitations greater than 0.107245 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 76 Start vector guessed from diagonal ... selected element no. 77 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1840385645 5.0079440877 2 0.3153420952 8.5808949098 3 0.3453426105 9.3972504597 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.870307528805668 @@ 2 2 -112.739003998100713 @@ 2 3 -112.709003482745700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8697 % Double Excitation Contribution (+/-): 0.8865 % / 2.2438 % ||T1||/||T2|| : 5.5629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.246680 | | 2 1 | 1 5 | 61 | | 0.932190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.051803 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.052939 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.069260 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.039528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196845 Printed all double excitations greater than 0.035385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8248 % Double Excitation Contribution (+/-): 0.7360 % / 2.4392 % ||T1||/||T2|| : 5.5221 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 | 76 | | 0.916499 | | 2 1 | 1 4 | 46 | | 0.272307 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.084916 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.059523 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.067045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.196799 Printed all double excitations greater than 0.035638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7177 % Double Excitation Contribution (+/-): 1.2856 % / 3.9967 % ||T1||/||T2|| : 4.2345 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 | 76 | | 0.635006 | | 2 1 | 1 4 | 46 | | -0.674989 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.058650 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.078256 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.098217 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.071554 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.046261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.194646 Printed all double excitations greater than 0.045967 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2230923200 6.0706508332 2 0.3545100139 9.6467081939 3 0.4306049872 11.7173577495 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.831253773314174 @@ 3 2 -112.699836079416315 @@ 3 3 -112.623741106091245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1507 % Double Excitation Contribution : 11.8493 % ||T1||/||T2|| : 2.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.918876 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.130314 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.154202 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.108049 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.086337 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.094708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.187777 Printed all double excitations greater than 0.068846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7081 % Double Excitation Contribution : 10.2919 % ||T1||/||T2|| : 2.9524 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 | 82 | | 0.925794 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.145722 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.179604 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.073342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.189429 Printed all double excitations greater than 0.064162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.2462 % Double Excitation Contribution : 28.7538 % ||T1||/||T2|| : 1.5741 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 | 82 | | -0.224414 | | 1 3 | 2 1 | 83 | | 0.206965 | | 3 1 | 1 4 | 46 | | -0.750720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.125018 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.169884 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.124404 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.279434 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.237949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.168815 Printed all double excitations greater than 0.107245 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1840385645 5.0079440877 2 0.3153420952 8.5808949098 3 0.3453426105 9.3972504597 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.870307528805682 @@ 3 2 -112.739003998100713 @@ 3 3 -112.709003482745700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8697 % Double Excitation Contribution (+/-): 0.8865 % / 2.2438 % ||T1||/||T2|| : 5.5629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.246680 | | 3 1 | 1 5 | 61 | | 0.932190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.069260 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.051803 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.039528 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.052939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196845 Printed all double excitations greater than 0.035385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8248 % Double Excitation Contribution (+/-): 0.7360 % / 2.4392 % ||T1||/||T2|| : 5.5221 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 | 82 | | 0.916499 | | 3 1 | 1 4 | 46 | | 0.272307 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.067045 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.084916 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.059523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.196799 Printed all double excitations greater than 0.035638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7177 % Double Excitation Contribution (+/-): 1.2856 % / 3.9967 % ||T1||/||T2|| : 4.2345 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 | 82 | | 0.635006 | | 3 1 | 1 4 | 46 | | -0.674989 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.058650 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.071554 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.046261 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.098217 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.078256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.194646 Printed all double excitations greater than 0.045967 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1907007650 5.1892317856 2 0.2042547744 5.5580551421 3 0.5688617392 15.4795153477 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.863645328291341 @@ 4 2 -112.850091318922040 @@ 4 3 -112.485484354094552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3577 % Double Excitation Contribution : 16.6423 % ||T1||/||T2|| : 2.2380 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 | 46 | | 0.634927 | | 3 2 | 1 1 | 31 | | -0.634863 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.165443 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.165463 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.165461 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.165446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.182601 Printed all double excitations greater than 0.081590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8825 % Double Excitation Contribution : 20.1175 % ||T1||/||T2|| : 1.9927 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 | 46 | | 0.621303 | | 3 2 | 1 1 | 31 | | 0.621333 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.174704 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.174696 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.187720 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.187729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.178754 Printed all double excitations greater than 0.089705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0648 % Double Excitation Contribution : 22.9352 % ||T1||/||T2|| : 1.8331 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 | 46 | | 0.182091 | | 2 3 | 2 1 | 47 | | 0.591703 | | 3 2 | 1 1 | 31 | | 0.182003 | | 3 2 | 2 1 | 32 | | 0.591436 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.207791 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.207696 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.202692 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.202781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.175573 Printed all double excitations greater than 0.095781 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 47 3 5.73353585D-01 1.34615930D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16877879 2 0.18919716 3 0.57335359 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00134616 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1688352446 4.5942407100 2 0.1892474005 5.1496837262 3 0.5712556744 15.5446576379 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.885510848656523 @@ 4 2 -112.865098692776385 @@ 4 3 -112.483090418904041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6360 % Double Excitation Contribution (+/-): 0.5739 % / 3.7900 % ||T1||/||T2|| : 4.6813 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 | 46 | | 0.680037 | | 3 2 | 1 1 | 31 | | 0.680018 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.073846 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.073841 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.080896 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.080897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195587 Printed all double excitations greater than 0.041780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4095 % Double Excitation Contribution (+/-): 0.6226 % / 4.9679 % ||T1||/||T2|| : 4.1094 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 | 46 | | -0.675712 | | 3 2 | 1 1 | 31 | | 0.675774 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.080695 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.080693 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.094780 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.094802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194329 Printed all double excitations greater than 0.047288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5056 % Double Excitation Contribution (+/-): 2.1422 % / 6.3521 % ||T1||/||T2|| : 3.2822 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 | 47 | | 0.651022 | | 3 2 | 2 1 | 32 | | 0.648737 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.082060 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.110541 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.110148 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.107520 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.082365 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.107920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.191317 Printed all double excitations greater than 0.058290 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -113.0543460932928213 Iter. 1: Coupled cluster CCSD energy : -112.7298177188548181 Iter. 2: Coupled cluster CCSD energy : -112.8899745516704485 Iter. 3: Coupled cluster CCSD energy : -112.9204330116602222 Iter. 4: Coupled cluster CCSD energy : -112.9129175330340900 Iter. 5: Coupled cluster CCSD energy : -112.9044731144350493 Iter. 6: Coupled cluster CCSD energy : -112.9013088394347335 Iter. 7: Coupled cluster CCSD energy : -112.8999966807782727 Iter. 8: Coupled cluster CCSD energy : -112.8997949448929461 Iter. 9: Coupled cluster CCSD energy : -112.8997148495003700 Iter. 10: Coupled cluster CCSD energy : -112.8997718036432190 Iter. 11: Coupled cluster CCSD energy : -112.8997487350331426 Iter. 12: Coupled cluster CCSD energy : -112.8997459381274666 Iter. 13: Coupled cluster CCSD energy : -112.8997524213093442 Iter. 14: Coupled cluster CCSD energy : -112.8997542014867577 Iter. 15: Coupled cluster CCSD energy : -112.8997564147894508 Iter. 16: Coupled cluster CCSD energy : -112.8997572962196472 Iter. 17: Coupled cluster CCSD energy : -112.8997572299756627 Iter. 18: Coupled cluster CCSD energy : -112.8997572637943989 Iter. 19: Coupled cluster CCSD energy : -112.8997572438159978 Iter. 20: Coupled cluster CCSD energy : -112.8997572513096657 CCSD energy converged to within 0.10D-07 is -112.899757251310 Final 2-norm of the CC vector function: 9.10905476D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4465158774 Total RSTAR energy: -113.0543460933 Total CCSD energy: -112.8997572513 +--------------------------------------------+ ! 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: 27462 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 0.0920147423 2.5038485064 2 0.1802133019 4.9038533970 3 0.4549700987 12.3803661600 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.807742508985527 @@ 1 2 -112.719543949437735 @@ 1 3 -112.444787152600640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7500 % Double Excitation Contribution : 10.2500 % ||T1||/||T2|| : 2.9591 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 | 136 | | 0.661176 | | 3 3 | 1 1 | 151 | | -0.661176 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.082811 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.082811 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.156182 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.156182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.189473 Printed all double excitations greater than 0.064031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8698 % Double Excitation Contribution : 10.1302 % ||T1||/||T2|| : 2.9785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | -0.403250 | | 2 2 | 1 1 | 136 | | 0.589770 | | 3 3 | 1 1 | 151 | | 0.589770 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.133161 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.148326 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.133161 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.073570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.189599 Printed all double excitations greater than 0.063656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2474 % Double Excitation Contribution : 22.7526 % ||T1||/||T2|| : 1.8426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | -0.409819 | | 1 1 | 1 5 | 109 | | 0.606592 | | 1 1 | 2 5 | 110 | | 0.197923 | | 2 2 | 1 1 | 136 | | 0.278058 | | 3 3 | 1 1 | 151 | | 0.278058 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.097409 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | -0.141726 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | -0.141726 | | 2 2 1 1 | 1 1 5 4 | 61 46 | 15571 | -0.110367 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.130823 | | 1 2 2 1 | 1 1 1 4 | 76 46 | 16591 | -0.118339 | | 3 3 1 1 | 1 1 5 4 | 61 46 | 21457 | -0.110367 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.130823 | | 1 3 3 1 | 1 1 1 4 | 82 46 | 22948 | -0.118339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.175781 Printed all double excitations greater than 0.095399 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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 0.0487604812 1.3268401870 2 0.0719861009 1.9588414492 3 0.2249336410 6.1207557263 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.850996770154111 @@ 1 2 -112.827771150414449 @@ 1 3 -112.674823610336574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7024 % Double Excitation Contribution (+/-): 1.1784 % / 1.1193 % ||T1||/||T2|| : 6.5210 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 | 136 | | 0.684802 | | 3 3 | 1 1 | 151 | | 0.684802 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.040715 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.045080 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.040715 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.045080 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.075257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197689 Printed all double excitations greater than 0.030316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.9588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1455 % Double Excitation Contribution (+/-): 0.3872 % / 2.4673 % ||T1||/||T2|| : 5.8337 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 | 136 | | 0.687666 | | 3 3 | 1 1 | 151 | | -0.687666 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.049068 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.049068 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.106755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197125 Printed all double excitations greater than 0.033791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5581 % Double Excitation Contribution (+/-): 0.2900 % / 1.1519 % ||T1||/||T2|| : 8.2676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.936998 | | 1 1 | 3 5 | 111 | | -0.262567 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | -0.025152 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | -0.034627 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.027710 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | -0.025152 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | -0.034627 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.027710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024016 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.1360797709 3.7029189289 2 0.2389446088 6.5020135563 3 0.3886847291 10.5766495004 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.763677480420128 @@ 2 2 -112.660812642461394 @@ 2 3 -112.511072522199527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9136 % Double Excitation Contribution : 9.0864 % ||T1||/||T2|| : 3.1631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.935483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.079386 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.095175 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.081134 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.164482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.190697 Printed all double excitations greater than 0.060287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8546 % Double Excitation Contribution : 10.1454 % ||T1||/||T2|| : 2.9760 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 | 76 | | 0.914954 | | 1 2 | 3 1 | 78 | | -0.213320 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.094062 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.197129 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.110941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.189583 Printed all double excitations greater than 0.063704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.0004 % Double Excitation Contribution : 53.9996 % ||T1||/||T2|| : 0.9230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.650562 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.321447 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.159224 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.155628 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.393322 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.295520 | | 2 1 3 3 | 1 1 1 1 | 46 82 | 22726 | -0.242709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.135647 Printed all double excitations greater than 0.146969 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.0986943713 2.6856104568 2 0.2002387269 5.4487729310 3 0.2912245812 7.9246239713 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.801062880008899 @@ 2 2 -112.699518524422700 @@ 2 3 -112.608532670077139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1054 % Double Excitation Contribution (+/-): 0.2874 % / 1.6071 % ||T1||/||T2|| : 7.1960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.955544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.028807 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.045570 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.062139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198096 Printed all double excitations greater than 0.027529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5301 % Double Excitation Contribution (+/-): 0.2544 % / 2.2155 % ||T1||/||T2|| : 6.2838 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 | 76 | | 0.941663 | | 1 2 | 3 1 | 78 | | -0.225528 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.093355 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.034280 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.062806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197515 Printed all double excitations greater than 0.031432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0706 % Double Excitation Contribution (+/-): 0.4898 % / 7.4396 % ||T1||/||T2|| : 3.4075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.914142 | | 2 1 | 2 4 | 47 | | 0.207339 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.071788 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.063045 | | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.099378 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.098872 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.119605 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.127884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191907 Printed all double excitations greater than 0.056318 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.1360797709 3.7029189289 2 0.2389446088 6.5020135563 3 0.3886847291 10.5766495004 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.763677480420128 @@ 3 2 -112.660812642461394 @@ 3 3 -112.511072522199527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9136 % Double Excitation Contribution : 9.0864 % ||T1||/||T2|| : 3.1631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.935483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.079386 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.164482 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.081134 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.095175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.190697 Printed all double excitations greater than 0.060287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8546 % Double Excitation Contribution : 10.1454 % ||T1||/||T2|| : 2.9760 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 | 82 | | 0.914954 | | 1 3 | 3 1 | 84 | | -0.213320 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.110941 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.197129 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.094062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.189583 Printed all double excitations greater than 0.063704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.0004 % Double Excitation Contribution : 53.9996 % ||T1||/||T2|| : 0.9230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.650562 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.321447 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.159224 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.393322 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.155628 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.295520 | | 2 2 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.242709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.135647 Printed all double excitations greater than 0.146969 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.0986943713 2.6856104568 2 0.2002387269 5.4487729310 3 0.2912245812 7.9246239713 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.801062880008899 @@ 3 2 -112.699518524422700 @@ 3 3 -112.608532670077139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1054 % Double Excitation Contribution (+/-): 0.2874 % / 1.6071 % ||T1||/||T2|| : 7.1960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.955544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.028807 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.062139 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.045570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198096 Printed all double excitations greater than 0.027529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5301 % Double Excitation Contribution (+/-): 0.2544 % / 2.2155 % ||T1||/||T2|| : 6.2838 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 | 82 | | 0.941663 | | 1 3 | 3 1 | 84 | | -0.225528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.062806 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.093355 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.034280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197515 Printed all double excitations greater than 0.031432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0706 % Double Excitation Contribution (+/-): 0.4898 % / 7.4396 % ||T1||/||T2|| : 3.4075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.914142 | | 3 1 | 2 4 | 47 | | 0.207339 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.063045 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.071788 | | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.099378 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.098872 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.119605 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.127884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191907 Printed all double excitations greater than 0.056318 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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 0.0890258090 2.4225154947 2 0.0920151514 2.5038596387 3 0.4438656430 12.0781985496 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.810731442260050 @@ 4 2 -112.807742099879889 @@ 4 3 -112.455891608295929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3864 % Double Excitation Contribution : 11.6136 % ||T1||/||T2|| : 2.7587 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 | 46 | | 0.656205 | | 3 2 | 1 1 | 31 | | -0.656206 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.084983 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.130264 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.130264 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.130264 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.084983 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.130264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.188028 Printed all double excitations greater than 0.068157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3345 % Double Excitation Contribution : 14.6655 % ||T1||/||T2|| : 2.4122 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 | 46 | | 0.644706 | | 3 2 | 1 1 | 31 | | 0.644707 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.080749 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.145337 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.145336 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.159242 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.080749 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.159242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.184753 Printed all double excitations greater than 0.076591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8308 % Double Excitation Contribution : 99.1692 % ||T1||/||T2|| : 0.0915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | -0.083357 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.246285 | | 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.246285 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.874756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.018230 Printed all double excitations greater than 0.199167 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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 0.0719791300 1.9586517608 2 0.0843540952 2.2953916941 3 0.3997695454 10.8782826957 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.827778121336252 @@ 4 2 -112.815403156112254 @@ 4 3 -112.499987705894000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1452 % Double Excitation Contribution (+/-): 0.3872 % / 2.4676 % ||T1||/||T2|| : 5.8334 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 | 46 | | 0.687677 | | 3 2 | 1 1 | 31 | | 0.687651 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.049073 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.047443 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.047445 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.059316 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.049075 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.059313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197124 Printed all double excitations greater than 0.033793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.2954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3465 % Double Excitation Contribution (+/-): 0.3456 % / 3.3079 % ||T1||/||T2|| : 5.1352 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 | 46 | | -0.685228 | | 3 2 | 1 1 | 31 | | 0.685226 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.047527 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.055876 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.055876 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.075399 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.047527 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.075399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196312 Printed all double excitations greater than 0.038228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0689 % Double Excitation Contribution (+/-): 6.0245 % / 93.9066 % ||T1||/||T2|| : 0.0263 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 | 46 | | 0.014401 | | 2 3 | 2 1 | 47 | | 0.008496 | | 2 3 | 3 1 | 48 | | 0.007290 | | 3 2 | 1 1 | 31 | | -0.014403 | | 3 2 | 2 1 | 32 | | -0.008494 | | 3 2 | 3 1 | 33 | | -0.007292 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.263799 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.226677 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.263798 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.838623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.005251 Printed all double excitations greater than 0.199931 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -112.8997572513096657 Iter. 1: Coupled cluster CC3 energy : -112.9830195573008638 Iter. 2: Coupled cluster CC3 energy : -112.9754435621788957 Iter. 3: Coupled cluster CC3 energy : -113.0001170259968717 Iter. 4: Coupled cluster CC3 energy : -113.0141567756506333 Iter. 5: Coupled cluster CC3 energy : -113.0122994176667817 Iter. 6: Coupled cluster CC3 energy : -113.0128646816151132 Iter. 7: Coupled cluster CC3 energy : -113.0129088129669839 Iter. 8: Coupled cluster CC3 energy : -113.0129412788091940 Iter. 9: Coupled cluster CC3 energy : -113.0129333798189890 Iter. 10: Coupled cluster CC3 energy : -113.0129386572490517 Iter. 11: Coupled cluster CC3 energy : -113.0129399714496969 Iter. 12: Coupled cluster CC3 energy : -113.0129441861577533 Iter. 13: Coupled cluster CC3 energy : -113.0129471425863272 Iter. 14: Coupled cluster CC3 energy : -113.0129481914396905 Iter. 15: Coupled cluster CC3 energy : -113.0129482803197618 Iter. 16: Coupled cluster CC3 energy : -113.0129482496069926 Iter. 17: Coupled cluster CC3 energy : -113.0129482591768522 CC3 energy converged to within 0.10D-07 is -113.012948259177 Final 2-norm of the CC vector function: 1.10257541D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4465158774 Total RSTAR energy: -112.8997572513 Total CC3 energy: -113.0129482592 +--------------------------------------------+ ! 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: 27462 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 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.454970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0373475804 1.0162793597 2 0.1353046961 3.6818280716 3 0.1612130875 4.3868312633 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.975600678771343 @@ 1 2 -112.877643563055898 @@ 1 3 -112.851735171689143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0969 % Double Excitation Contribution : 75.9031 % ||T1||/||T2|| : 0.5634 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 | 136 | | 0.339796 | | 3 3 | 1 1 | 151 | | 0.339796 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.237675 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.714500 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.237675 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.176151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.098177 Printed all double excitations greater than 0.174245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.6269 % Double Excitation Contribution : 33.3731 % ||T1||/||T2|| : 1.4129 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 | 136 | | 0.566793 | | 3 3 | 1 1 | 151 | | -0.566793 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.349178 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.148297 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.349178 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.148297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.163251 Printed all double excitations greater than 0.115539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 4.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.6392 % Double Excitation Contribution : 34.3608 % ||T1||/||T2|| : 1.3821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | -0.257827 | | 2 2 | 1 1 | 136 | | 0.536240 | | 3 3 | 1 1 | 151 | | 0.536240 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.378295 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.345187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.162036 Printed all double excitations greater than 0.117236 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector 2 2.41079353D-01-1.86393917D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.41079353D-01 1.86393917D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15977556 2 0.24107935 3 0.24107935 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 -0.01863939 3 0.01863939 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.31118214D-01 2.72873998D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.31118214D-01-2.72873998D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15733046 2 0.23111821 3 0.23111821 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02728740 3 -0.02728740 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.28923499D-01-3.20756274D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.28923499D-01 3.20756274D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15214680 2 0.22892350 3 0.22892350 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 -0.03207563 3 0.03207563 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.28413071D-01 3.24031055D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.28413071D-01-3.24031055D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15084580 2 0.22841307 3 0.22841307 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03240311 3 -0.03240311 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27962625D-01 3.33846624D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27962625D-01-3.33846624D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15084080 2 0.22796263 3 0.22796263 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03338466 3 -0.03338466 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27868897D-01 3.32407508D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27868897D-01-3.32407508D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15050424 2 0.22786890 3 0.22786890 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03324075 3 -0.03324075 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27690181D-01 3.31109427D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27690181D-01-3.31109427D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15049357 2 0.22769018 3 0.22769018 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03311094 3 -0.03311094 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27716857D-01 3.30566573D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27716857D-01-3.30566573D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15051200 2 0.22771686 3 0.22771686 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03305666 3 -0.03305666 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27725631D-01 3.30606821D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27725631D-01-3.30606821D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15051934 2 0.22772563 3 0.22772563 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03306068 3 -0.03306068 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27747589D-01 3.31337889D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27747589D-01-3.31337889D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22774759 3 0.22774759 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03313379 3 -0.03313379 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27746194D-01 3.31107422D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27746194D-01-3.31107422D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22774619 3 0.22774619 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03311074 3 -0.03311074 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27696484D-01 3.31150524D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27696484D-01-3.31150524D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22769648 3 0.22769648 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03311505 3 -0.03311505 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27644113D-01 3.30626225D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27644113D-01-3.30626225D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22764411 3 0.22764411 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03306262 3 -0.03306262 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27624879D-01 3.30836264D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27624879D-01-3.30836264D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22762488 3 0.22762488 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03308363 3 -0.03308363 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27629419D-01 3.30815912D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27629419D-01-3.30815912D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22762942 3 0.22762942 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03308159 3 -0.03308159 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27628651D-01 3.30763561D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27628651D-01-3.30763561D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22762865 3 0.22762865 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03307636 3 -0.03307636 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27619427D-01 3.30912504D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27619427D-01-3.30912504D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22761943 3 0.22761943 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03309125 3 -0.03309125 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27640724D-01 3.31245806D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27640724D-01-3.31245806D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22764072 3 0.22764072 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03312458 3 -0.03312458 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27643828D-01 3.31114041D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27643828D-01-3.31114041D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22764383 3 0.22764383 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03311140 3 -0.03311140 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27651796D-01 3.31077788D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27651796D-01-3.31077788D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22765180 3 0.22765180 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03310778 3 -0.03310778 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27663667D-01 3.30961573D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27663667D-01-3.30961573D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22766367 3 0.22766367 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03309616 3 -0.03309616 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27666957D-01 3.31027333D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27666957D-01-3.31027333D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22766696 3 0.22766696 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03310273 3 -0.03310273 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27642350D-01 3.31023405D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27642350D-01-3.31023405D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22764235 3 0.22764235 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03310234 3 -0.03310234 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27635133D-01 3.30955131D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27635133D-01-3.30955131D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22763513 3 0.22763513 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03309551 3 -0.03309551 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27636428D-01 3.30937619D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27636428D-01-3.30937619D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22763643 3 0.22763643 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03309376 3 -0.03309376 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27632997D-01 3.30923890D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27632997D-01-3.30923890D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22763300 3 0.22763300 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03309239 3 -0.03309239 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27643607D-01 3.30895770D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27643607D-01-3.30895770D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22764361 3 0.22764361 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03308958 3 -0.03308958 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27642288D-01 3.31095429D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27642288D-01-3.31095429D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22764229 3 0.22764229 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03310954 3 -0.03310954 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27628047D-01 3.31054323D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27628047D-01-3.31054323D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22762805 3 0.22762805 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03310543 3 -0.03310543 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27622054D-01 3.31006417D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27622054D-01-3.31006417D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22762205 3 0.22762205 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03310064 3 -0.03310064 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27635296D-01 3.30914800D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27635296D-01-3.30914800D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22763530 3 0.22763530 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03309148 3 -0.03309148 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27658190D-01 3.30979665D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27658190D-01-3.30979665D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22765819 3 0.22765819 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03309797 3 -0.03309797 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27678798D-01 3.30843637D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27678798D-01-3.30843637D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22767880 3 0.22767880 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03308436 3 -0.03308436 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27688994D-01 3.30878686D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27688994D-01-3.30878686D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22768899 3 0.22768899 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03308787 3 -0.03308787 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27694341D-01 3.30908217D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27694341D-01-3.30908217D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22769434 3 0.22769434 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03309082 3 -0.03309082 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27689380D-01 3.30910608D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27689380D-01-3.30910608D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22768938 3 0.22768938 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03309106 3 -0.03309106 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27689442D-01 3.30904530D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27689442D-01-3.30904530D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22768944 3 0.22768944 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03309045 3 -0.03309045 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27693979D-01 3.30951977D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27693979D-01-3.30951977D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22769398 3 0.22769398 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03309520 3 -0.03309520 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27696468D-01 3.31040776D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27696468D-01-3.31040776D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22769647 3 0.22769647 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03310408 3 -0.03310408 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27698599D-01 3.31135623D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27698599D-01-3.31135623D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15052197 2 0.22769860 3 0.22769860 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03311356 3 -0.03311356 ==== 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 15:07:39 2019 Host name : nazare072.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 2 hours 12 minutes 36 seconds Total wall time used in DALTON: 13 minutes 20 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 ========================