************************************************************************ *************** 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 14:44:07 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 3.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 1.32881275 Isotope 1 6 : 0.00000000 0.00000000 -1.77118725 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-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 -1.7711872495 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3288127505 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 18.450566 0.000000 1.000000 0.000000 IC 18.450566 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 27390.98 MHz ( 0.913665 cm-1) @ Nuclear repulsion energy : 15.483870967742 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 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 0.00337851 0.00858731 0.02864417 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: 0.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.681689 -11.339496 -1.379495 -0.803170 -0.528561 -0.272488 Huckel EWMO eigenvalues for symmetry : 2 -0.649012 -0.374088 Huckel EWMO eigenvalues for symmetry : 3 -0.649012 -0.374088 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:44:08 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 -112.244306551 2.14D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.994331 @ MULPOP C 1.00; O -1.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.193001996 2.49D+00 5.13D-02 5 1 1 0 Virial theorem: -V/T = 2.024841 @ MULPOP C -0.42; O 0.42; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.488886529 3.03D-01 -2.96D-01 5 1 1 0 Virial theorem: -V/T = 2.010776 @ MULPOP C 0.27; O -0.27; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.497430861 1.01D-01 -8.54D-03 5 1 1 0 Virial theorem: -V/T = 2.008867 @ MULPOP C 0.41; O -0.41; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.499575121 6.60D-02 -2.14D-03 5 1 1 0 Virial theorem: -V/T = 2.008826 @ MULPOP C 0.41; O -0.41; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -112.501722577 2.71D-02 -2.15D-03 5 1 1 0 Virial theorem: -V/T = 2.008743 @ MULPOP C 0.41; O -0.41; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.502217951 5.05D-03 -4.95D-04 5 1 1 0 Virial theorem: -V/T = 2.008498 @ MULPOP C 0.41; O -0.41; ----------------------------------------------------------------------------- @ 8 -112.502227918 1.07D-03 -9.97D-06 5 1 1 0 Virial theorem: -V/T = 2.008475 @ MULPOP C 0.41; O -0.41; ----------------------------------------------------------------------------- @ 9 -112.502228102 3.74D-04 -1.84D-07 5 1 1 0 Virial theorem: -V/T = 2.008465 @ MULPOP C 0.41; O -0.41; ----------------------------------------------------------------------------- @ 10 -112.502228111 3.22D-05 -9.61D-09 5 1 1 0 Virial theorem: -V/T = 2.008463 @ MULPOP C 0.41; O -0.41; ----------------------------------------------------------------------------- @ 11 -112.502228112 1.43D-05 -1.40D-10 5 1 1 0 Virial theorem: -V/T = 2.008463 @ MULPOP C 0.41; O -0.41; ----------------------------------------------------------------------------- @ 12 -112.502228112 2.74D-06 -2.31D-11 5 1 1 0 Virial theorem: -V/T = 2.008463 @ MULPOP C 0.41; O -0.41; ----------------------------------------------------------------------------- @ 13 -112.502228112 5.71D-07 -4.26D-13 5 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -112.502228111660 5.71D-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 -20.63667272 -11.52485263 -1.26015008 -0.80488790 -0.51730436 0.18989489 0.26944977 0.41077585 0.68588752 0.79507285 0.98470873 1.14726696 1.26876389 1.76626276 1.97402594 2.52507312 2.68868730 2.89993388 3.10980343 3.15586112 3.46839257 4.03562889 5.01298229 5.53715696 5.60593417 2 B1 -0.48703588 -0.00485872 0.40605313 0.79007057 0.91580368 1.74761387 2.01539619 2.85020251 3.01462498 3.33008393 3.54135170 3.79834398 5.58552331 5.80090266 6.98389157 7.22124926 3 B2 -0.48703588 -0.00485872 0.40605313 0.79007057 0.91580368 1.74761387 2.01539619 2.85020251 3.01462498 3.33008393 3.54135170 3.79834398 5.58552331 5.80090266 6.98389157 7.22124926 4 A2 0.79507285 1.76626276 2.89993388 3.15586112 5.60593417 6.73070545 E(LUMO) : -0.00485872 au (symmetry 2) - E(HOMO) : -0.48703588 au (symmetry 2) ------------------------------------------ gap : 0.48217716 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.412 0.086 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.502228111660 @ Nuclear repulsion: 15.483870967742 @ Electronic energy: -127.986099079402 @ Final gradient norm: 0.000000571141 Date and time (Linux) : Wed Oct 9 14:44:08 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 0.0004 0.9972 -0.0042 0.0007 0.0023 -0.0026 -0.0095 2 C :s 0.0014 -0.0132 0.2529 0.9468 0.2446 0.3473 -0.3901 3 C :s -0.0005 0.0034 -0.0019 0.0283 -0.0014 0.0935 -0.9010 4 C :s 0.0007 -0.0006 -0.0418 -0.1311 0.1192 0.2146 4.3106 5 C :pz -0.0005 0.0061 0.1427 -0.0643 -0.7132 0.6033 0.1739 6 C :pz 0.0011 -0.0060 -0.0139 0.0112 0.0068 -0.1838 0.2168 7 C :pz 0.0009 -0.0021 -0.0307 -0.0103 0.0887 0.9365 0.0673 8 C :dxx -0.0001 0.0010 -0.0025 0.0023 0.0033 0.0196 -0.1066 9 C :dyy -0.0001 0.0010 -0.0025 0.0023 0.0033 0.0196 -0.1066 10 C :dzz -0.0001 0.0012 0.0062 0.0048 -0.0108 -0.0077 -0.1095 11 C :dxx -0.0003 0.0020 -0.0055 0.0090 -0.0019 0.0617 -0.6772 12 C :dyy -0.0003 0.0020 -0.0055 0.0090 -0.0019 0.0617 -0.6772 13 C :dzz 0.0003 0.0014 0.0090 0.0153 -0.0234 0.0881 -0.6902 14 C :fxxz -0.0001 0.0002 -0.0002 -0.0010 -0.0003 0.0167 -0.0117 15 C :fyyz -0.0001 0.0002 -0.0002 -0.0010 -0.0003 0.0167 -0.0117 16 C :fzzz 0.0000 0.0001 0.0026 0.0008 -0.0010 0.0152 -0.0154 17 O :s 0.9958 -0.0001 -0.0075 -0.0010 0.0030 0.0216 0.0164 18 O :s -0.0155 0.0001 0.8913 -0.3328 0.1539 -0.2030 -0.0708 19 O :s 0.0051 -0.0002 0.0032 -0.0019 -0.0055 0.0610 0.0294 20 O :s -0.0011 0.0018 -0.0143 -0.0604 0.1042 -1.0580 -0.5972 21 O :pz -0.0035 0.0005 -0.0465 -0.2779 0.6024 0.6016 0.0639 22 O :pz 0.0027 -0.0021 -0.0156 0.0046 -0.0116 -0.1182 -0.1331 23 O :pz 0.0017 -0.0009 0.0068 0.0173 0.0196 0.5515 0.1864 27 O :dxx 0.0025 -0.0002 -0.0001 -0.0010 -0.0025 0.0613 0.0330 28 O :dyy 0.0025 -0.0002 -0.0001 -0.0010 -0.0025 0.0613 0.0330 29 O :dzz 0.0021 0.0004 0.0061 0.0087 -0.0203 0.0433 0.0235 32 O :fzzz -0.0000 0.0001 0.0001 -0.0012 0.0028 0.0096 0.0103 Orbital 8 9 10 11 12 13 14 1 C :s -0.0576 0.0631 0.0000 -0.0988 0.3610 -0.5052 0.0000 2 C :s -0.3846 0.2392 0.0000 -0.5269 1.9889 -2.5593 0.0000 3 C :s -0.1523 0.1260 -0.0000 0.1799 -1.0373 0.8873 -0.0000 4 C :s 1.4549 -0.5742 0.0000 1.7662 3.5470 -0.3368 -0.0000 5 C :pz -0.5273 -0.1686 -0.0000 -0.2836 0.2973 0.9944 0.0000 6 C :pz -1.0076 0.6100 0.0000 1.1066 -0.2338 -1.0699 -0.0000 7 C :pz 1.9463 -0.1100 0.0000 1.2689 1.2420 0.7871 -0.0000 8 C :dxx -0.0098 0.0097 0.0134 0.0243 -0.1351 0.1276 0.0112 9 C :dyy -0.0098 0.0097 -0.0134 0.0243 -0.1351 0.1276 -0.0112 10 C :dzz -0.0299 0.0032 -0.0000 0.0278 -0.1484 0.1048 -0.0000 11 C :dxx -0.1680 0.0108 -0.5027 0.1395 -1.2075 0.5563 0.0778 12 C :dyy -0.1680 0.0108 0.5027 0.1395 -1.2075 0.5563 -0.0778 13 C :dzz 0.0413 0.4192 -0.0000 0.2668 -0.2421 1.4967 -0.0000 14 C :fxxz 0.0596 -0.0424 -0.0023 -0.0604 0.0230 0.0840 -0.0548 15 C :fyyz 0.0596 -0.0424 0.0023 -0.0604 0.0230 0.0840 0.0548 16 C :fzzz 0.0778 -0.0161 -0.0000 -0.0484 0.0254 0.0931 -0.0000 17 O :s 0.0458 0.0564 0.0000 0.1412 0.1043 0.0608 -0.0000 18 O :s 0.1740 -0.1125 0.0000 0.7766 0.4453 0.1573 -0.0000 19 O :s 0.1175 -0.5295 0.0000 0.8533 0.4489 0.1568 0.0000 20 O :s -1.6547 1.8837 -0.0000 -5.8827 -3.9389 -2.2806 0.0000 21 O :pz -0.3881 -0.2330 0.0000 -0.0714 0.1404 0.1000 0.0000 22 O :pz -0.0331 -0.6826 -0.0000 -1.0968 0.1662 0.7009 -0.0000 23 O :pz 0.4508 1.2315 0.0000 2.3126 0.7046 0.5525 -0.0000 24 O :dxx 0.0078 -0.0638 0.0001 0.0660 0.0314 0.0046 0.0080 25 O :dyy 0.0078 -0.0638 -0.0001 0.0660 0.0314 0.0046 -0.0080 26 O :dzz 0.0106 -0.0477 -0.0000 0.0833 0.0456 0.0252 -0.0000 27 O :dxx 0.1250 -0.3649 -0.0311 0.6767 0.3559 0.1580 -0.4975 28 O :dyy 0.1250 -0.3649 0.0311 0.6767 0.3559 0.1580 0.4975 29 O :dzz 0.0464 -0.4418 0.0000 0.6889 0.3616 0.0499 -0.0000 30 O :fxxz -0.0035 0.0458 0.0015 0.0686 -0.0161 -0.0508 0.0038 31 O :fyyz -0.0035 0.0458 -0.0015 0.0686 -0.0161 -0.0508 -0.0038 32 O :fzzz 0.0034 0.0502 0.0000 0.0699 -0.0100 -0.0408 0.0000 Orbital 15 1 C :s 0.0850 2 C :s 0.5635 3 C :s -0.0796 4 C :s 0.1250 5 C :pz 3.5043 6 C :pz -4.8757 7 C :pz -0.5062 8 C :dxx 0.0171 9 C :dyy 0.0171 10 C :dzz -0.0793 11 C :dxx -0.1059 12 C :dyy -0.1059 13 C :dzz -0.1202 14 C :fxxz 0.2679 15 C :fyyz 0.2679 16 C :fzzz 0.3700 17 O :s 0.1217 18 O :s 0.6098 20 O :s -0.6665 21 O :pz -0.1764 22 O :pz -0.1628 23 O :pz 0.2133 27 O :dxx 0.1774 28 O :dyy 0.1774 29 O :dzz -0.3520 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3017 -0.8388 0.2457 0.1065 0.1046 -4.0111 2.2552 2 C :px 0.0122 0.1164 1.6255 -0.1698 0.0341 6.0089 -3.6121 3 C :px -0.0187 -0.2614 -1.4893 -0.2943 -0.4599 0.3580 -0.4013 4 C :dxz -0.0095 0.0022 0.0048 -0.0001 0.0148 0.0134 0.0431 5 C :dxz -0.0378 0.0175 0.0343 0.3395 -1.0241 -0.2618 -0.4707 6 C :fxxx -0.0004 -0.0099 -0.1089 0.0172 0.0014 -0.4201 0.2075 7 C :fxyy -0.0004 -0.0099 -0.1089 0.0172 0.0014 -0.4201 0.2075 8 C :fxzz -0.0064 -0.0056 -0.1107 0.0002 -0.0085 -0.3764 0.3953 9 O :px -0.8520 0.4319 0.0417 -0.2938 0.0559 -0.1916 -0.0658 10 O :px 0.0222 -0.0691 0.0012 -1.3224 -0.6975 0.0717 -0.0284 11 O :px -0.0572 0.1325 0.1160 1.3023 1.0248 0.3195 0.3111 12 O :dxz 0.0035 0.0024 0.0012 -0.0004 0.0151 0.0033 0.0037 13 O :dxz 0.0201 0.0080 -0.0221 -0.0014 0.0853 -0.4147 -0.9113 14 O :fxxx -0.0013 0.0052 -0.0006 0.0938 0.0465 -0.0088 0.0013 15 O :fxyy -0.0013 0.0052 -0.0006 0.0938 0.0465 -0.0088 0.0013 16 O :fxzz -0.0043 0.0046 -0.0002 0.0914 0.0505 -0.0086 0.0060 Orbital 8 9 10 11 1 C :px -0.0000 0.1594 -0.0485 0.1224 2 C :px 0.0000 -0.1977 0.0356 1.3174 3 C :px 0.0000 -0.1629 0.2453 -0.1392 4 C :dxz 0.0000 -0.6210 -1.0282 0.1135 5 C :dxz -0.0000 0.1550 0.7838 -0.2205 6 C :fxxx -0.2041 0.1109 -0.0653 -0.1552 7 C :fxyy 0.6123 0.1109 -0.0653 -0.1552 8 C :fxzz -0.0000 -0.4167 0.2734 -0.6126 9 O :px -0.0000 1.7024 -1.4528 -3.2281 10 O :px 0.0000 -2.7185 2.2578 5.2090 11 O :px -0.0000 -0.0498 -0.2070 0.3986 12 O :dxz -0.0000 -0.0168 0.0030 -0.0053 13 O :dxz 0.0000 -0.3912 0.3390 -0.2642 14 O :fxxx -0.0019 0.2118 -0.1556 -0.3506 15 O :fxyy 0.0056 0.2118 -0.1556 -0.3506 16 O :fxzz 0.0000 0.1378 -0.1497 -0.4281 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3017 -0.8388 0.2457 0.1065 0.1046 -4.0111 2.2552 2 C :py 0.0122 0.1164 1.6255 -0.1698 0.0341 6.0089 -3.6121 3 C :py -0.0187 -0.2614 -1.4893 -0.2943 -0.4599 0.3580 -0.4013 4 C :dyz -0.0095 0.0022 0.0048 -0.0001 0.0148 0.0134 0.0431 5 C :dyz -0.0378 0.0175 0.0343 0.3395 -1.0241 -0.2618 -0.4707 6 C :fxxy -0.0004 -0.0099 -0.1089 0.0172 0.0014 -0.4201 0.2075 7 C :fyyy -0.0004 -0.0099 -0.1089 0.0172 0.0014 -0.4201 0.2075 8 C :fyzz -0.0064 -0.0056 -0.1107 0.0002 -0.0085 -0.3764 0.3953 9 O :py -0.8520 0.4319 0.0417 -0.2938 0.0559 -0.1916 -0.0658 10 O :py 0.0222 -0.0691 0.0012 -1.3224 -0.6975 0.0717 -0.0284 11 O :py -0.0572 0.1325 0.1160 1.3023 1.0248 0.3195 0.3111 12 O :dyz 0.0035 0.0024 0.0012 -0.0004 0.0151 0.0033 0.0037 13 O :dyz 0.0201 0.0080 -0.0221 -0.0014 0.0853 -0.4147 -0.9113 14 O :fxxy -0.0013 0.0052 -0.0006 0.0938 0.0465 -0.0088 0.0013 15 O :fyyy -0.0013 0.0052 -0.0006 0.0938 0.0465 -0.0088 0.0013 16 O :fyzz -0.0043 0.0046 -0.0002 0.0914 0.0505 -0.0086 0.0060 Orbital 8 9 10 11 1 C :py -0.0000 0.1594 -0.0485 0.1224 2 C :py 0.0000 -0.1977 0.0356 1.3174 3 C :py 0.0000 -0.1629 0.2453 -0.1392 4 C :dyz 0.0000 -0.6210 -1.0282 0.1135 5 C :dyz -0.0000 0.1550 0.7838 -0.2205 6 C :fxxy 0.6123 0.1109 -0.0653 -0.1552 7 C :fyyy -0.2041 0.1109 -0.0653 -0.1552 8 C :fyzz -0.0000 -0.4167 0.2734 -0.6126 9 O :py -0.0000 1.7024 -1.4528 -3.2281 10 O :py 0.0000 -2.7185 2.2578 5.2090 11 O :py -0.0000 -0.0498 -0.2070 0.3986 12 O :dyz -0.0000 -0.0168 0.0030 -0.0053 13 O :dyz 0.0000 -0.3912 0.3390 -0.2642 14 O :fxxy 0.0056 0.2118 -0.1556 -0.3506 15 O :fyyy -0.0019 0.2118 -0.1556 -0.3506 16 O :fyzz 0.0000 0.1378 -0.1497 -0.4281 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy 0.0268 -0.0223 0.1081 1.1760 -0.0305 0.0263 2 C :dxy -1.0054 -0.1557 -0.0365 -0.6118 0.0634 -0.0594 3 C :fxyz -0.0046 0.1096 0.9880 -0.0901 0.1128 -0.0593 4 O :dxy 0.0001 -0.0160 -0.0148 0.0065 -0.0432 -1.1651 5 O :dxy -0.0622 0.9949 -0.1825 0.0797 0.0077 0.5950 6 O :fxyz 0.0031 -0.0076 -0.0544 0.0123 1.0005 -0.0410 Total CPU time used in SIRIUS : 0.46 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 14:44:08 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 : -112.9617827457047525 Iter. 1: Coupled cluster CC2 energy : -112.9532093029092863 Iter. 2: Coupled cluster CC2 energy : -112.9953861916832523 Iter. 3: Coupled cluster CC2 energy : -113.0601659239097501 Iter. 4: Coupled cluster CC2 energy : -113.0638392150545286 Iter. 5: Coupled cluster CC2 energy : -113.0570369354413316 Iter. 6: Coupled cluster CC2 energy : -113.0616400681837490 Iter. 7: Coupled cluster CC2 energy : -113.0605147113170403 Iter. 8: Coupled cluster CC2 energy : -113.0609865300182975 Iter. 9: Coupled cluster CC2 energy : -113.0609407382002729 Iter. 10: Coupled cluster CC2 energy : -113.0608564295352920 Iter. 11: Coupled cluster CC2 energy : -113.0608469383457191 Iter. 12: Coupled cluster CC2 energy : -113.0607841562216578 Iter. 13: Coupled cluster CC2 energy : -113.0607793806076700 Iter. 14: Coupled cluster CC2 energy : -113.0607772501633690 Iter. 15: Coupled cluster CC2 energy : -113.0607764036962379 Iter. 16: Coupled cluster CC2 energy : -113.0607762515475088 Iter. 17: Coupled cluster CC2 energy : -113.0607762536393750 CC2 energy converged to within 0.10D-07 is -113.060776253639 Final 2-norm of the CC vector function: 4.34976306D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5022281117 Total MP2 energy: -112.9617827457 Total CC2 energy: -113.0607762536 +--------------------------------------------+ ! 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.136 Start vector guessed from diagonal ... selected element no.151 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 0.1998765160 5.4389166712 2 0.2089147066 5.6848583478 3 0.4400202079 11.9735589363 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.860899737648538 @@ 1 2 -112.851861547063365 @@ 1 3 -112.620756045777370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7962 % Double Excitation Contribution : 10.2038 % ||T1||/||T2|| : 2.9665 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 | | -0.659445 | | 3 3 | 1 1 | 151 | | 0.659445 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.158197 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.076237 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.158197 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.076237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.189522 Printed all double excitations greater than 0.063887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5932 % Double Excitation Contribution : 17.4068 % ||T1||/||T2|| : 2.1783 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 | | 0.208364 | | 2 2 | 1 1 | 136 | | 0.606498 | | 3 3 | 1 1 | 151 | | 0.606498 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.155604 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.260914 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.155604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.181762 Printed all double excitations greater than 0.083443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4704 % Double Excitation Contribution : 10.5296 % ||T1||/||T2|| : 2.9150 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 | | 0.253269 | | 1 1 | 1 5 | 109 | | 0.864060 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.092262 | | 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.065632 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.136277 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.136277 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.101642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.189178 Printed all double excitations greater than 0.064899 -------------------------- 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.136 Start vector guessed from diagonal ... selected element no.151 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 0.1393415055 3.7916752416 2 0.1660952883 4.5196827048 3 0.3257201834 8.8632970552 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.921434748176210 @@ 1 2 -112.894680965362340 @@ 1 3 -112.735056070248092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3195 % Double Excitation Contribution (+/-): 1.8999 % / 0.7807 % ||T1||/||T2|| : 6.0254 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 | | 0.683697 | | 3 3 | 1 1 | 151 | | 0.683697 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.110539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197301 Printed all double excitations greater than 0.032745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7457 % Double Excitation Contribution (+/-): 0.5030 % / 2.7513 % ||T1||/||T2|| : 5.4524 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 | | 0.684247 | | 3 3 | 1 1 | 151 | | -0.684247 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.128623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196719 Printed all double excitations greater than 0.036080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8906 % Double Excitation Contribution (+/-): 0.7121 % / 1.3973 % ||T1||/||T2|| : 6.8122 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 | | 0.911789 | | 1 1 | 3 5 | 111 | | -0.295043 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.044436 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.055962 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.044436 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.055962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029048 ******************************************************************************* -------------------------- 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 0.2128926437 5.7931035223 2 0.3780285588 10.2866803547 3 0.4309544109 11.7268660522 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.847883609973337 @@ 2 2 -112.682747694882011 @@ 2 3 -112.629821842729683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7654 % Double Excitation Contribution : 9.2346 % ||T1||/||T2|| : 3.1351 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 | | 0.936230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.138713 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.117149 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.078786 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.081977 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.088944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.190542 Printed all double excitations greater than 0.060777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6197 % Double Excitation Contribution : 8.3803 % ||T1||/||T2|| : 3.3065 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 | | 0.919108 | | 1 2 | 3 1 | 78 | | -0.226017 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.068029 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.161655 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.130890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.191436 Printed all double excitations greater than 0.057898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6031 % Double Excitation Contribution : 19.3969 % ||T1||/||T2|| : 2.0385 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 | | 0.297022 | | 2 1 | 1 4 | 46 | | 0.806718 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 21 1 2 | 10 48 | 5086 | 0.094874 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.093598 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.108290 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.205550 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.244731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.179558 Printed all double excitations greater than 0.088084 ******************************************************************************* -------------------------- 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 3 4.86981164D-01 1.73171346D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.17151155 2 0.34420076 3 0.48698116 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00173171 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1719879047 4.6800289543 2 0.3296585269 8.9704648323 3 0.3538314617 9.6282438492 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.888788348939130 @@ 2 2 -112.731117726784817 @@ 2 3 -112.706944791966521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7350 % Double Excitation Contribution (+/-): 0.6527 % / 1.6123 % ||T1||/||T2|| : 6.5688 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 | | 0.219375 | | 2 1 | 1 5 | 61 | | 0.945159 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.044494 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.045389 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.059176 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.032101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.030100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8066 % Double Excitation Contribution (+/-): 0.7743 % / 2.4190 % ||T1||/||T2|| : 5.5059 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 | | 0.702799 | | 1 2 | 3 1 | 78 | | -0.199059 | | 2 1 | 1 4 | 46 | | 0.632343 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.051770 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.066207 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.057621 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.061393 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.041472 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.046312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1456 % Double Excitation Contribution (+/-): 0.7033 % / 2.1511 % ||T1||/||T2|| : 5.8338 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 | | 0.853233 | | 1 2 | 3 1 | 78 | | -0.240993 | | 2 1 | 1 4 | 46 | | -0.387462 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.037856 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.047461 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.061987 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.049414 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.056616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.197125 Printed all double excitations greater than 0.033790 ******************************************************************************* -------------------------- 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 0.2128926437 5.7931035223 2 0.3780285588 10.2866803547 3 0.4309544109 11.7268660522 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.847883609973337 @@ 3 2 -112.682747694882011 @@ 3 3 -112.629821842729683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7654 % Double Excitation Contribution : 9.2346 % ||T1||/||T2|| : 3.1351 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 | | 0.936230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.117149 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.138713 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.088944 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.081977 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.078786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.190542 Printed all double excitations greater than 0.060777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6197 % Double Excitation Contribution : 8.3803 % ||T1||/||T2|| : 3.3065 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 | | 0.919108 | | 1 3 | 3 1 | 84 | | -0.226017 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.130890 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.161655 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.068029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.191436 Printed all double excitations greater than 0.057898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6031 % Double Excitation Contribution : 19.3969 % ||T1||/||T2|| : 2.0385 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 | | 0.297022 | | 3 1 | 1 4 | 46 | | 0.806718 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 21 2 2 | 25 48 | 5101 | 0.094874 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.093598 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.108290 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.244731 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.205550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.179558 Printed all double excitations greater than 0.088084 ******************************************************************************* -------------------------- 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 3 4.86981164D-01 1.73171346D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.17151155 2 0.34420076 3 0.48698116 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00173171 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1719879047 4.6800289543 2 0.3296585269 8.9704648327 3 0.3538314617 9.6282438497 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.888788348938533 @@ 3 2 -112.731117726769966 @@ 3 3 -112.706944791946100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7350 % Double Excitation Contribution (+/-): 0.6527 % / 1.6123 % ||T1||/||T2|| : 6.5688 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 | | 0.219375 | | 3 1 | 1 5 | 61 | | 0.945159 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.059176 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.044494 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.032101 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.045389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.030100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8066 % Double Excitation Contribution (+/-): 0.7743 % / 2.4190 % ||T1||/||T2|| : 5.5059 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 | | 0.702799 | | 1 3 | 3 1 | 84 | | -0.199059 | | 3 1 | 1 4 | 46 | | 0.632343 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.057621 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.046312 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.061393 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.066207 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.051770 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.041472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1456 % Double Excitation Contribution (+/-): 0.7033 % / 2.1511 % ||T1||/||T2|| : 5.8338 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 | | 0.853233 | | 1 3 | 3 1 | 84 | | -0.240993 | | 3 1 | 1 4 | 46 | | -0.387462 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.056616 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.061987 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.047461 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.037856 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.049414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.197125 Printed all double excitations greater than 0.033790 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1878651303 5.1120702409 2 0.1998776215 5.4389467529 3 0.5806251818 15.7996149034 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.872911123316612 @@ 4 2 -112.860898632165103 @@ 4 3 -112.480151071859567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5947 % Double Excitation Contribution : 12.4053 % ||T1||/||T2|| : 2.6573 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 | | -0.651372 | | 3 2 | 1 1 | 31 | | 0.651444 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.140004 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.139979 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.139988 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.139995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.187184 Printed all double excitations greater than 0.070442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1903 % Double Excitation Contribution : 14.8097 % ||T1||/||T2|| : 2.3984 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 | | 0.642312 | | 3 2 | 1 1 | 31 | | 0.642309 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.148816 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.148819 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.159356 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.159353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.184597 Printed all double excitations greater than 0.076967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7005 % Double Excitation Contribution : 17.2995 % ||T1||/||T2|| : 2.1864 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 | | 0.621643 | | 3 2 | 2 1 | 32 | | 0.621592 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.176957 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.176944 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.171721 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.171733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.181880 Printed all double excitations greater than 0.083185 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 3 5.83592631D-01 7.71546249D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16606387 2 0.18577660 3 0.58359263 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 7.715462D-04 ==== 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 0.1660968251 4.5197245231 2 0.1858064635 5.0560510661 3 0.5827626196 15.8577775443 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.894679428566974 @@ 4 2 -112.874969790172017 @@ 4 3 -112.478013634068731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7459 % Double Excitation Contribution (+/-): 0.5030 % / 2.7510 % ||T1||/||T2|| : 5.4526 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 | | 0.684261 | | 3 2 | 1 1 | 31 | | 0.684233 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.061522 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.061526 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.067089 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.067087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196719 Printed all double excitations greater than 0.036078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9351 % Double Excitation Contribution (+/-): 0.5475 % / 3.5174 % ||T1||/||T2|| : 4.8581 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 | | -0.681786 | | 3 2 | 1 1 | 31 | | 0.681804 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.067399 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.067394 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.078538 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.078538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195893 Printed all double excitations greater than 0.040323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9208 % Double Excitation Contribution (+/-): 1.5670 % / 4.5122 % ||T1||/||T2|| : 3.9306 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 | | 0.665556 | | 3 2 | 2 1 | 32 | | 0.665913 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.067237 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.091337 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.091393 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.088660 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.067194 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.088602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.193825 Printed all double excitations greater than 0.049312 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 : -113.0607762536393750 Iter. 1: Coupled cluster CCSD energy : -112.8401566766326880 Iter. 2: Coupled cluster CCSD energy : -112.9310240623462533 Iter. 3: Coupled cluster CCSD energy : -112.9552362249160495 Iter. 4: Coupled cluster CCSD energy : -112.9523383142292090 Iter. 5: Coupled cluster CCSD energy : -112.9490609214327037 Iter. 6: Coupled cluster CCSD energy : -112.9479264983243070 Iter. 7: Coupled cluster CCSD energy : -112.9473213144728874 Iter. 8: Coupled cluster CCSD energy : -112.9472405110905413 Iter. 9: Coupled cluster CCSD energy : -112.9472205228003503 Iter. 10: Coupled cluster CCSD energy : -112.9472260792699529 Iter. 11: Coupled cluster CCSD energy : -112.9472140987242881 Iter. 12: Coupled cluster CCSD energy : -112.9472156392143063 Iter. 13: Coupled cluster CCSD energy : -112.9472141954287565 Iter. 14: Coupled cluster CCSD energy : -112.9472139469644389 Iter. 15: Coupled cluster CCSD energy : -112.9472137888635075 Iter. 16: Coupled cluster CCSD energy : -112.9472138637165557 Iter. 17: Coupled cluster CCSD energy : -112.9472138310424896 Iter. 18: Coupled cluster CCSD energy : -112.9472138308265698 CCSD energy converged to within 0.10D-07 is -112.947213830827 Final 2-norm of the CC vector function: 1.44597030D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5022281117 Total RSTAR energy: -113.0607762536 Total CCSD energy: -112.9472138308 +--------------------------------------------+ ! 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 0.1201302199 3.2689095698 2 0.2210646676 6.0154756065 3 0.4772381723 12.9863112673 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.827083610894903 @@ 1 2 -112.726149163182868 @@ 1 3 -112.469975658484145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8847 % Double Excitation Contribution : 9.1153 % ||T1||/||T2|| : 3.1576 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 | | -0.665062 | | 3 3 | 1 1 | 151 | | 0.665062 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.151342 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.151342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.190667 Printed all double excitations greater than 0.060383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7006 % Double Excitation Contribution : 9.2994 % ||T1||/||T2|| : 3.1230 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 | | 0.407784 | | 2 2 | 1 1 | 136 | | 0.582959 | | 3 3 | 1 1 | 151 | | 0.582959 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.127988 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.134341 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.127988 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.077349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.190474 Printed all double excitations greater than 0.060990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1174 % Double Excitation Contribution : 15.8826 % ||T1||/||T2|| : 2.3014 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 | | 0.345757 | | 1 1 | 1 5 | 109 | | 0.703057 | | 1 1 | 2 5 | 110 | | -0.201768 | | 2 2 | 1 1 | 136 | | -0.258983 | | 3 3 | 1 1 | 151 | | -0.258983 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.113104 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.113104 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.088478 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.088478 | | 2 2 1 1 | 1 1 5 4 | 61 46 | 15571 | -0.086230 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.084449 | | 1 2 2 1 | 1 1 1 4 | 76 46 | 16591 | 0.091464 | | 3 3 1 1 | 1 1 5 4 | 61 46 | 21457 | -0.086230 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.084449 | | 1 3 3 1 | 1 1 1 4 | 82 46 | 22948 | 0.091464 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.086696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.183431 Printed all double excitations greater than 0.079706 -------------------------- 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 0.0726131231 1.9759035900 2 0.0979903968 2.6664543375 3 0.2804739733 7.6320850484 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.874600707776438 @@ 1 2 -112.849223433978565 @@ 1 3 -112.666739857525769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1208 % Double Excitation Contribution (+/-): 0.9750 % / 0.9043 % ||T1||/||T2|| : 7.2259 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 | | 0.686791 | | 3 3 | 1 1 | 151 | | 0.686791 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.031626 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.033288 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.031626 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.033288 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.070511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6074 % Double Excitation Contribution (+/-): 0.3028 % / 2.0898 % ||T1||/||T2|| : 6.3871 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 | | 0.688707 | | 3 3 | 1 1 | 151 | | -0.688707 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.035479 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.035479 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.101217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197593 Printed all double excitations greater than 0.030936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5632 % Double Excitation Contribution (+/-): 0.2822 % / 1.1546 % ||T1||/||T2|| : 8.2826 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 | | 0.912911 | | 1 1 | 3 5 | 111 | | -0.347350 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.024530 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.036855 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.024530 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.036855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023973 ******************************************************************************* -------------------------- 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 0.1615892310 4.3970666503 2 0.2999435620 8.1618795073 3 0.3939937061 10.7211141141 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.785624599777037 @@ 2 2 -112.647270268810672 @@ 2 3 -112.553220124687726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3816 % Double Excitation Contribution : 7.6184 % ||T1||/||T2|| : 3.4823 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 | | 0.943987 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.068208 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.077253 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.081045 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.134306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.192231 Printed all double excitations greater than 0.055203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7005 % Double Excitation Contribution : 9.2995 % ||T1||/||T2|| : 3.1230 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 | | 0.896998 | | 1 2 | 3 1 | 78 | | -0.287263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.077350 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.175149 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.098580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190474 Printed all double excitations greater than 0.060990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.8813 % Double Excitation Contribution : 47.1187 % ||T1||/||T2|| : 1.0594 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 | | 0.692839 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.270833 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.169529 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.401540 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.280943 | | 2 1 3 3 | 1 1 1 1 | 46 82 | 22726 | 0.206986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.145439 Printed all double excitations greater than 0.137286 ******************************************************************************* -------------------------- 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 0.1193512957 3.2477139635 2 0.2600697975 7.0768591803 3 0.3079074855 8.3785888877 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.827862535116097 @@ 2 2 -112.687144033359431 @@ 2 3 -112.639306345375701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3532 % Double Excitation Contribution (+/-): 0.2596 % / 1.3872 % ||T1||/||T2|| : 7.7280 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 | | 0.958255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.035099 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.031362 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.053388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7704 % Double Excitation Contribution (+/-): 0.2324 % / 1.9972 % ||T1||/||T2|| : 6.6220 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 | | 0.907491 | | 1 2 | 3 1 | 78 | | -0.307510 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.082708 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.053946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197758 Printed all double excitations greater than 0.029864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5266 % Double Excitation Contribution (+/-): 0.4715 % / 6.0019 % ||T1||/||T2|| : 3.8010 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 | | 0.240359 | | 2 1 | 1 4 | 46 | | -0.895990 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.066277 | | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.075567 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.050990 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.101128 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.112538 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.106200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.193418 Printed all double excitations greater than 0.050886 ******************************************************************************* -------------------------- 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 0.1615892310 4.3970666503 2 0.2999435620 8.1618795073 3 0.3939937061 10.7211141141 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.785624599777037 @@ 3 2 -112.647270268810672 @@ 3 3 -112.553220124687726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3816 % Double Excitation Contribution : 7.6184 % ||T1||/||T2|| : 3.4823 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 | | 0.943987 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.068208 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.134306 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.081045 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.077253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.192231 Printed all double excitations greater than 0.055203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7005 % Double Excitation Contribution : 9.2995 % ||T1||/||T2|| : 3.1230 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 | | 0.896998 | | 1 3 | 3 1 | 84 | | -0.287263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.098580 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.175149 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.077350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190474 Printed all double excitations greater than 0.060990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.8813 % Double Excitation Contribution : 47.1187 % ||T1||/||T2|| : 1.0594 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 | | 0.692839 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.270833 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.401540 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.169529 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.280943 | | 2 2 3 1 | 1 10 1 4 | 46 55 | 21106 | 0.206986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.145439 Printed all double excitations greater than 0.137286 ******************************************************************************* -------------------------- 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 0.1193512957 3.2477139635 2 0.2600697975 7.0768591803 3 0.3079074855 8.3785888877 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.827862535116083 @@ 3 2 -112.687144033359431 @@ 3 3 -112.639306345375687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3532 % Double Excitation Contribution (+/-): 0.2596 % / 1.3872 % ||T1||/||T2|| : 7.7280 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 | | 0.958255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.035099 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.053388 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.031362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7704 % Double Excitation Contribution (+/-): 0.2324 % / 1.9972 % ||T1||/||T2|| : 6.6220 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 | | 0.907491 | | 1 3 | 3 1 | 84 | | -0.307510 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.053946 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.082708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197758 Printed all double excitations greater than 0.029864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5266 % Double Excitation Contribution (+/-): 0.4715 % / 6.0019 % ||T1||/||T2|| : 3.8010 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 | | 0.240359 | | 3 1 | 1 4 | 46 | | -0.895990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.066277 | | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.075567 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.101128 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.050990 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.112538 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.106200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.193418 Printed all double excitations greater than 0.050886 ******************************************************************************* -------------------------- 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 0.1172992254 3.1918742899 2 0.1201314046 3.2689418071 3 0.4850929748 13.2000513138 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.829914605424761 @@ 4 2 -112.827082426197009 @@ 4 3 -112.462120856063649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7782 % Double Excitation Contribution : 10.2218 % ||T1||/||T2|| : 2.9636 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 | | -0.661040 | | 3 2 | 1 1 | 31 | | 0.661040 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.125144 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.125144 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.125144 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.125144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.189503 Printed all double excitations greater than 0.063943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7074 % Double Excitation Contribution : 13.2926 % ||T1||/||T2|| : 2.5540 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 | | 0.649601 | | 3 2 | 1 1 | 31 | | 0.649594 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.140965 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.140967 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.154668 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.154666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.186234 Printed all double excitations greater than 0.072918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0538 % Double Excitation Contribution : 98.9462 % ||T1||/||T2|| : 0.1032 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 | | -0.098581 | | 4 1 | 4 5 | 28 | | 0.020720 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | -0.235860 | | 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | -0.235860 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.884452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.020531 Printed all double excitations greater than 0.198943 ******************************************************************************* -------------------------- 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 0.0979875491 2.6663768471 2 0.1116428930 3.0379576566 3 0.4406712581 11.9912749146 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.849226281698961 @@ 4 2 -112.835570937795381 @@ 4 3 -112.506542572721500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6072 % Double Excitation Contribution (+/-): 0.3028 % / 2.0899 % ||T1||/||T2|| : 6.3869 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 | | 0.688703 | | 3 2 | 1 1 | 31 | | 0.688706 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.035484 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.044631 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.044631 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.056584 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.035484 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.056584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197593 Printed all double excitations greater than 0.030937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8240 % Double Excitation Contribution (+/-): 0.2753 % / 2.9007 % ||T1||/||T2|| : 5.5215 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 | | -0.686590 | | 3 2 | 1 1 | 31 | | 0.686614 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.053172 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.053168 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.072651 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.072656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196798 Printed all double excitations greater than 0.035642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0691 % Double Excitation Contribution (+/-): 6.9854 % / 92.9455 % ||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 | | 0.017191 | | 2 3 | 2 1 | 47 | | -0.006693 | | 3 2 | 1 1 | 31 | | -0.017189 | | 3 2 | 2 1 | 32 | | 0.006683 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.246605 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.244681 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.246607 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.844290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.005258 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 : -112.9472138308265698 Iter. 1: Coupled cluster CC3 energy : -113.0207819624421433 Iter. 2: Coupled cluster CC3 energy : -113.0114496350129940 Iter. 3: Coupled cluster CC3 energy : -113.0216482433532974 Iter. 4: Coupled cluster CC3 energy : -113.0270682575003178 Iter. 5: Coupled cluster CC3 energy : -113.0266748572303612 Iter. 6: Coupled cluster CC3 energy : -113.0269112494354999 Iter. 7: Coupled cluster CC3 energy : -113.0269803898662815 Iter. 8: Coupled cluster CC3 energy : -113.0270004003216968 Iter. 9: Coupled cluster CC3 energy : -113.0269961856055687 Iter. 10: Coupled cluster CC3 energy : -113.0269972766064939 Iter. 11: Coupled cluster CC3 energy : -113.0269973490380551 Iter. 12: Coupled cluster CC3 energy : -113.0269993460045868 Iter. 13: Coupled cluster CC3 energy : -113.0269999188119243 Iter. 14: Coupled cluster CC3 energy : -113.0270003063110806 Iter. 15: Coupled cluster CC3 energy : -113.0270003348938417 Iter. 16: Coupled cluster CC3 energy : -113.0270003363250026 CC3 energy converged to within 0.10D-07 is -113.027000336325 Final 2-norm of the CC vector function: 1.11935823D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5022281117 Total RSTAR energy: -112.9472138308 Total CC3 energy: -113.0270003363 +--------------------------------------------+ ! 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 2 2.43890849D-01 4.12439647D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.43890849D-01-4.12439647D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14782686 2 0.24389085 3 0.24389085 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.04124396 3 -0.04124396 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.27639357D-01 4.86569353D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.27639357D-01-4.86569353D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14742853 2 0.22763936 3 0.22763936 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.04865694 3 -0.04865694 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21529706D-01 5.13054499D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21529706D-01-5.13054499D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14768598 2 0.22152971 3 0.22152971 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05130545 3 -0.05130545 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.20823585D-01 5.09646645D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.20823585D-01-5.09646645D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770847 2 0.22082359 3 0.22082359 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05096466 3 -0.05096466 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21002633D-01 5.07995254D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21002633D-01-5.07995254D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14771774 2 0.22100263 3 0.22100263 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05079953 3 -0.05079953 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21025971D-01 5.07170923D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21025971D-01-5.07170923D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14771235 2 0.22102597 3 0.22102597 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05071709 3 -0.05071709 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21072649D-01 5.07121106D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21072649D-01-5.07121106D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22107265 3 0.22107265 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05071211 3 -0.05071211 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21089669D-01 5.07114988D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21089669D-01-5.07114988D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22108967 3 0.22108967 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05071150 3 -0.05071150 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21136002D-01 5.07062181D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21136002D-01-5.07062181D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22113600 3 0.22113600 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05070622 3 -0.05070622 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21152715D-01 5.07307980D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21152715D-01-5.07307980D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22115271 3 0.22115271 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05073080 3 -0.05073080 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21143983D-01 5.07500790D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21143983D-01-5.07500790D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22114398 3 0.22114398 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05075008 3 -0.05075008 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21147253D-01 5.07539029D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21147253D-01-5.07539029D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22114725 3 0.22114725 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05075390 3 -0.05075390 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21149762D-01 5.07550687D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21149762D-01-5.07550687D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22114976 3 0.22114976 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05075507 3 -0.05075507 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21141724D-01 5.07628722D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21141724D-01-5.07628722D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22114172 3 0.22114172 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05076287 3 -0.05076287 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21135124D-01 5.07717466D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21135124D-01-5.07717466D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22113512 3 0.22113512 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05077175 3 -0.05077175 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21124555D-01 5.07713440D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21124555D-01-5.07713440D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22112455 3 0.22112455 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05077134 3 -0.05077134 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21124601D-01 5.07719629D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21124601D-01-5.07719629D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22112460 3 0.22112460 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05077196 3 -0.05077196 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21134515D-01 5.07658561D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21134515D-01-5.07658561D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22113451 3 0.22113451 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05076586 3 -0.05076586 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21130120D-01 5.07818678D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21130120D-01-5.07818678D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22113012 3 0.22113012 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05078187 3 -0.05078187 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21112285D-01 5.07633438D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21112285D-01-5.07633438D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22111229 3 0.22111229 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05076334 3 -0.05076334 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21088010D-01 5.07350369D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21088010D-01-5.07350369D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22108801 3 0.22108801 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05073504 3 -0.05073504 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21075389D-01 5.07227695D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21075389D-01-5.07227695D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22107539 3 0.22107539 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05072277 3 -0.05072277 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21074163D-01 5.07168524D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21074163D-01-5.07168524D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22107416 3 0.22107416 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05071685 3 -0.05071685 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21072852D-01 5.07087273D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21072852D-01-5.07087273D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22107285 3 0.22107285 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05070873 3 -0.05070873 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21079969D-01 5.06974961D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21079969D-01-5.06974961D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22107997 3 0.22107997 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05069750 3 -0.05069750 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21074280D-01 5.06883766D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21074280D-01-5.06883766D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22107428 3 0.22107428 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05068838 3 -0.05068838 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21070571D-01 5.06883595D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21070571D-01-5.06883595D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22107057 3 0.22107057 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05068836 3 -0.05068836 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21065206D-01 5.06881314D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21065206D-01-5.06881314D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22106521 3 0.22106521 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05068813 3 -0.05068813 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21074126D-01 5.06827463D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21074126D-01-5.06827463D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22107413 3 0.22107413 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05068275 3 -0.05068275 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21071601D-01 5.06754457D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21071601D-01-5.06754457D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22107160 3 0.22107160 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05067545 3 -0.05067545 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21064856D-01 5.06773551D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21064856D-01-5.06773551D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22106486 3 0.22106486 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05067736 3 -0.05067736 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21060276D-01 5.06755681D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21060276D-01-5.06755681D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22106028 3 0.22106028 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05067557 3 -0.05067557 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21062720D-01 5.06764025D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21062720D-01-5.06764025D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22106272 3 0.22106272 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05067640 3 -0.05067640 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21063570D-01 5.06774977D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21063570D-01-5.06774977D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22106357 3 0.22106357 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05067750 3 -0.05067750 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21072562D-01 5.06779068D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21072562D-01-5.06779068D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22107256 3 0.22107256 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05067791 3 -0.05067791 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21082519D-01 5.06802112D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21082519D-01-5.06802112D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22108252 3 0.22108252 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05068021 3 -0.05068021 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.21078571D-01 5.06841462D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.21078571D-01-5.06841462D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14770629 2 0.22107857 3 0.22107857 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.05068415 3 -0.05068415 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. *** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED. --- SEVERE ERROR, PROGRAM WILL BE ABORTED --- Date and time (Linux) : Wed Oct 9 14:54:17 2019 Host name : nazare072.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 1 hour 41 minutes 4 seconds Total wall time used in DALTON: 10 minutes 10 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 ========================