************************************************************************ *************** 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) : Thu Jan 16 08:38:33 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *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=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.600 ******************************************************************* *********** 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: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/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 ---------------------------- 17 : 0.00000000 0.00000000 0.07283455 Isotope 1 1 : 0.00000000 0.00000000 -2.52716545 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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 ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.5271654542 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0728345458 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.854362 0.000000 1.000000 0.000000 IC 1.854362 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 272535.31 MHz ( 9.090799 cm-1) @ Nuclear repulsion energy : 6.538461538462 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 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 -1.28897818 -3.27625552 -10.92841208 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.26 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.11 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: 9 3 3 1 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 -104.884312 -10.686432 -8.072675 -2.466972 -0.691581 -0.291352 -0.222224 -0.140852 -0.019748 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:38:33 2020 Host name : nazare094.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 18 @ 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 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -460.021225436 1.29D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003737 @ MULPOP H 0.13; Cl -0.13; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.094848527 2.58D-01 -7.36D-02 5 2 2 0 Virial theorem: -V/T = 1.999647 @ MULPOP H 0.14; Cl -0.14; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.100034258 7.23D-02 -5.19D-03 5 2 2 0 Virial theorem: -V/T = 2.000644 @ MULPOP H 0.14; Cl -0.14; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.100614881 2.03D-02 -5.81D-04 5 2 2 0 Virial theorem: -V/T = 2.000358 @ MULPOP H 0.16; Cl -0.16; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.100696435 4.48D-03 -8.16D-05 5 2 2 0 Virial theorem: -V/T = 2.000390 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 6 -460.100700182 1.18D-03 -3.75D-06 5 2 2 0 Virial theorem: -V/T = 2.000391 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 7 -460.100700364 2.16D-04 -1.82D-07 5 2 2 0 Virial theorem: -V/T = 2.000394 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 8 -460.100700372 4.17D-05 -8.23D-09 5 2 2 0 Virial theorem: -V/T = 2.000394 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 9 -460.100700372 3.76D-06 -2.42D-10 5 2 2 0 Virial theorem: -V/T = 2.000394 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 10 -460.100700372 5.94D-07 -1.08D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.100700372400 5.94D-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 : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.85465088 -10.57615054 -8.04303295 -1.09902630 -0.60244405 0.10125088 0.30860447 0.37630123 0.53346305 0.66020472 0.87585176 1.42030626 1.46942428 1.75744522 1.99952776 2.23666669 2.27083278 2.35000481 3.06499522 3.51948025 4.15335023 4.58477750 4.80739195 4.91645829 6.15771418 2 B1 -8.04117093 -0.47326727 0.43377132 0.56464918 1.04022518 1.73218041 2.20984553 2.40990335 2.53044277 3.90543900 4.21765515 4.39232030 3 B2 -8.04117093 -0.47326727 0.43377132 0.56464918 1.04022518 1.73218041 2.20984553 2.40990335 2.53044277 3.90543900 4.21765515 4.39232030 4 A2 0.66020472 2.23666669 2.35000481 3.51948025 E(LUMO) : 0.10125088 au (symmetry 1) - E(HOMO) : -0.47326727 au (symmetry 3) ------------------------------------------ gap : 0.57451814 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.117 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.100700372400 @ Nuclear repulsion: 6.538461538462 @ Electronic energy: -466.639161910862 @ Final gradient norm: 0.000000593774 Date and time (Linux) : Thu Jan 16 08:38:33 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0010 -0.0015 0.3004 0.6145 -0.4840 0.0251 2 H :s -0.0000 0.0004 0.0017 -0.0661 -0.0253 0.2293 -1.6232 3 H :s -0.0000 -0.0001 0.0005 -0.0989 -0.1419 -1.5216 1.0962 4 H :pz -0.0000 -0.0001 -0.0001 0.0094 0.0108 0.0160 -0.0107 5 H :pz -0.0000 0.0000 0.0007 0.0169 0.0311 -0.0351 0.0638 6 H :dxx 0.0000 -0.0000 -0.0000 0.0005 -0.0017 -0.0128 0.0686 7 H :dyy 0.0000 -0.0000 -0.0000 0.0005 -0.0017 -0.0128 0.0686 8 H :dzz -0.0000 0.0000 0.0002 0.0030 0.0021 -0.0197 0.0674 9 Cl :s 1.0000 0.0007 0.0001 -0.0014 0.0009 -0.0141 -0.0025 10 Cl :s -0.0001 -0.9948 0.0039 -0.0153 -0.0009 -0.0831 0.0013 11 Cl :s -0.0004 0.0112 -0.0030 0.9103 -0.2598 0.1011 0.0447 12 Cl :s 0.0000 -0.0048 -0.0008 0.0043 0.0065 -0.1303 -0.1998 13 Cl :s 0.0002 0.0026 0.0008 -0.0128 -0.1516 1.4917 0.7184 14 Cl :pz -0.0000 0.0044 1.0066 0.0097 0.0275 0.1521 0.1756 15 Cl :pz 0.0001 0.0023 0.0250 -0.0486 -0.6883 0.0757 0.4284 16 Cl :pz 0.0000 -0.0002 -0.0088 -0.0061 -0.0243 -0.2219 -0.2592 17 Cl :pz -0.0000 -0.0013 -0.0112 0.0104 0.0478 -0.9495 -0.7427 20 Cl :dzz 0.0001 -0.0016 0.0001 0.0098 0.0235 -0.0352 -0.0897 21 Cl :dxx 0.0000 -0.0021 0.0002 0.0017 -0.0003 -0.1114 -0.0939 22 Cl :dyy 0.0000 -0.0021 0.0002 0.0017 -0.0003 -0.1114 -0.0939 23 Cl :dzz 0.0000 -0.0018 -0.0002 0.0079 0.0306 -0.1162 -0.2579 24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0009 0.0013 -0.0249 -0.0340 25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0009 0.0013 -0.0249 -0.0340 26 Cl :fzzz -0.0000 -0.0002 -0.0017 -0.0024 -0.0059 -0.0294 -0.0234 Orbital 8 9 10 11 12 13 14 1 H :s 0.0745 -0.4247 0.0000 -0.5363 -1.8220 0.2210 -4.7178 2 H :s -0.2543 0.0357 -0.0000 1.5907 -0.7702 -0.4822 5.5072 3 H :s 0.6045 2.3880 -0.0000 -0.0945 -0.6460 0.6973 1.7640 4 H :pz 0.0056 -0.0200 -0.0000 0.0302 0.1044 -0.0168 -0.1265 5 H :pz -0.1054 0.3623 -0.0000 -0.5498 -2.5098 0.1182 0.8327 6 H :dxx 0.0061 -0.0033 -0.0049 -0.0645 -0.0746 0.0162 -0.3152 7 H :dyy 0.0061 -0.0033 0.0049 -0.0645 -0.0746 0.0162 -0.3152 8 H :dzz 0.0105 0.0396 -0.0000 -0.0484 -0.1829 0.0008 -0.3206 9 Cl :s 0.0212 0.0532 0.0000 0.0101 -0.0228 -0.2039 -0.0263 10 Cl :s 0.0559 0.3093 0.0000 0.0355 -0.1672 -1.7452 -0.2151 11 Cl :s 0.3500 0.8162 0.0000 0.0309 -0.3262 -4.8061 -0.5560 12 Cl :s 1.3385 1.0830 -0.0000 0.4398 0.0377 2.6891 0.3511 13 Cl :s -5.8906 -6.4798 -0.0000 -1.8562 2.3686 -5.6256 -1.6132 14 Cl :pz 0.5094 -1.0115 0.0000 -0.6082 -0.8654 0.3937 -2.1683 15 Cl :pz 2.1136 -4.0895 0.0000 -2.1098 -3.4561 1.1891 -6.7926 16 Cl :pz -0.7165 1.4095 -0.0000 0.8598 1.0525 -0.6214 3.4832 17 Cl :pz -1.3096 3.7537 -0.0000 1.5683 0.0363 -0.1584 3.6884 18 Cl :dxx 0.2129 0.1476 -0.0817 0.1246 0.0141 0.5029 0.1059 19 Cl :dyy 0.2129 0.1476 0.0817 0.1246 0.0141 0.5029 0.1059 20 Cl :dzz 0.2147 0.1632 -0.0000 -0.0432 0.0046 0.4555 -0.0612 21 Cl :dxx 0.9716 0.8767 -0.4464 0.5696 -0.2903 1.9543 0.2674 22 Cl :dyy 0.9716 0.8767 0.4464 0.5696 -0.2903 1.9543 0.2674 23 Cl :dzz 1.0394 0.7127 -0.0000 -0.1000 1.1680 1.9565 0.1152 24 Cl :fxxz -0.0803 0.1449 0.0035 0.1004 0.0524 -0.0830 0.3629 25 Cl :fyyz -0.0803 0.1449 -0.0035 0.1004 0.0524 -0.0830 0.3629 26 Cl :fzzz -0.0837 0.1742 -0.0000 0.0784 -0.0002 -0.0845 0.5042 Orbital 15 1 H :s -4.7163 2 H :s 7.9724 3 H :s 0.9668 4 H :pz -0.0478 5 H :pz 2.3063 6 H :dxx -0.3183 7 H :dyy -0.3183 8 H :dzz -0.3179 11 Cl :s 0.1308 12 Cl :s -0.7310 13 Cl :s 1.2601 14 Cl :pz 4.8422 15 Cl :pz 15.9631 16 Cl :pz -7.1088 17 Cl :pz -6.0050 18 Cl :dxx -0.0449 19 Cl :dyy -0.0449 20 Cl :dzz -0.1686 21 Cl :dxx -0.4061 22 Cl :dyy -0.4061 23 Cl :dzz -1.5520 24 Cl :fxxz -0.7121 25 Cl :fyyz -0.7121 26 Cl :fzzz -0.7321 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0045 -0.0032 0.0376 -0.0960 0.0107 0.0819 2 H :px -0.0000 -0.0232 -0.0138 -0.4930 1.1978 -0.0957 0.0839 3 H :dxz 0.0000 -0.0032 -0.0024 0.0033 0.0033 -0.0148 0.1561 4 Cl :px -1.0057 0.0101 1.2927 -0.0281 0.0082 3.8825 -0.0443 5 Cl :px -0.0178 -0.9385 5.0807 -0.0596 -0.0347 12.2641 -0.1792 6 Cl :px 0.0084 -0.0144 -1.8116 0.0401 -0.0131 -5.9943 0.0634 7 Cl :px 0.0085 -0.0421 -3.3969 0.2339 -0.3837 -5.3939 0.0515 8 Cl :dxz 0.0005 0.0043 -0.0009 0.1482 0.1237 0.0036 -1.0817 9 Cl :dxz -0.0002 0.0105 0.0171 0.6164 0.8122 -0.0481 0.8650 10 Cl :fxxx 0.0014 -0.0008 -0.2025 0.0033 -0.0047 -0.7099 -0.0559 11 Cl :fxyy 0.0014 -0.0008 -0.2025 0.0033 -0.0047 -0.7099 -0.0559 12 Cl :fxzz 0.0012 -0.0054 -0.1995 0.0055 0.0079 -0.7215 0.2576 Orbital 8 9 10 11 12 1 H :px 0.0000 0.1241 1.2567 0.2890 0.0554 2 H :px 0.0000 -0.5383 -0.7044 -0.6951 -0.2601 3 H :dxz 0.0000 0.1591 0.1521 -1.0403 -0.5424 4 Cl :px 0.0000 0.0561 -0.3928 1.6649 -2.4889 5 Cl :px 0.0000 0.1334 -1.4619 6.6210 -10.4497 6 Cl :px -0.0000 -0.0992 0.5586 -2.2026 3.0854 7 Cl :px -0.0000 0.1066 0.7470 -2.5600 4.2587 8 Cl :dxz -0.0000 0.6435 0.0427 0.0141 -0.0068 9 Cl :dxz 0.0000 -0.6443 -0.0531 -0.5330 -0.2397 10 Cl :fxxx -0.2041 -0.1394 0.1412 -0.6016 0.8891 11 Cl :fxyy 0.6124 -0.1394 0.1412 -0.6016 0.8891 12 Cl :fxzz -0.0000 0.5306 -0.0447 -0.1233 1.1221 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0045 -0.0032 0.0376 -0.0960 0.0107 0.0819 2 H :py -0.0000 -0.0232 -0.0138 -0.4930 1.1978 -0.0957 0.0839 3 H :dyz 0.0000 -0.0032 -0.0024 0.0033 0.0033 -0.0148 0.1561 4 Cl :py -1.0057 0.0101 1.2927 -0.0281 0.0082 3.8825 -0.0443 5 Cl :py -0.0178 -0.9385 5.0807 -0.0596 -0.0347 12.2641 -0.1792 6 Cl :py 0.0084 -0.0144 -1.8116 0.0401 -0.0131 -5.9943 0.0634 7 Cl :py 0.0085 -0.0421 -3.3969 0.2339 -0.3837 -5.3939 0.0515 8 Cl :dyz 0.0005 0.0043 -0.0009 0.1482 0.1237 0.0036 -1.0817 9 Cl :dyz -0.0002 0.0105 0.0171 0.6164 0.8122 -0.0481 0.8650 10 Cl :fxxy 0.0014 -0.0008 -0.2025 0.0033 -0.0047 -0.7099 -0.0559 11 Cl :fyyy 0.0014 -0.0008 -0.2025 0.0033 -0.0047 -0.7099 -0.0559 12 Cl :fyzz 0.0012 -0.0054 -0.1995 0.0055 0.0079 -0.7215 0.2576 Orbital 8 9 10 11 12 1 H :py 0.0000 0.1241 1.2567 0.2890 0.0554 2 H :py 0.0000 -0.5383 -0.7044 -0.6951 -0.2601 3 H :dyz 0.0000 0.1591 0.1521 -1.0403 -0.5424 4 Cl :py 0.0000 0.0561 -0.3928 1.6649 -2.4889 5 Cl :py 0.0000 0.1334 -1.4619 6.6210 -10.4497 6 Cl :py -0.0000 -0.0992 0.5586 -2.2026 3.0854 7 Cl :py -0.0000 0.1066 0.7470 -2.5600 4.2587 8 Cl :dyz -0.0000 0.6435 0.0427 0.0141 -0.0068 9 Cl :dyz 0.0000 -0.6443 -0.0531 -0.5330 -0.2397 10 Cl :fxxy 0.6124 -0.1394 0.1412 -0.6016 0.8891 11 Cl :fyyy -0.2041 -0.1394 0.1412 -0.6016 0.8891 12 Cl :fyzz -0.0000 0.5306 -0.0447 -0.1233 1.1221 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0097 0.0382 -0.1849 0.9984 2 Cl :dxy 0.1634 -1.2325 -0.0653 0.0858 3 Cl :dxy 0.8927 0.8621 0.0739 -0.1651 4 Cl :fxyz -0.0070 -0.0351 0.9563 0.3229 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 08:38:33 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8547 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5762 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0430 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0412 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0412 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster MP2 energy : -460.3058038619050762 Iter. 1: Coupled cluster CC2 energy : -460.3057809418360193 Iter. 2: Coupled cluster CC2 energy : -460.3064202899138877 Iter. 3: Coupled cluster CC2 energy : -460.3064866040608649 Iter. 4: Coupled cluster CC2 energy : -460.3064821552989656 Iter. 5: Coupled cluster CC2 energy : -460.3064816416207350 Iter. 6: Coupled cluster CC2 energy : -460.3064818100681919 Iter. 7: Coupled cluster CC2 energy : -460.3064817867713145 Iter. 8: Coupled cluster CC2 energy : -460.3064817836208249 CC2 energy converged to within 0.10D-07 is -460.306481783621 Final 2-norm of the CC vector function: 7.92789639D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1007003724 Total MP2 energy: -460.3058038619 Total CC2 energy: -460.3064817836 +--------------------------------------------+ ! 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: 4491 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4436831461 12.0732325551 2 0.6064396044 16.5020610747 3 0.6219339772 16.9236844076 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.862798637553226 @@ 1 2 -459.700042179250318 @@ 1 3 -459.684547806393937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0767 % Double Excitation Contribution : 2.9233 % ||T1||/||T2|| : 5.7627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.954866 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.040064 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.049548 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.045595 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.040687 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.040687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197055 Printed all double excitations greater than 0.034195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7432 % Double Excitation Contribution : 2.2568 % ||T1||/||T2|| : 6.5811 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 | 43 | | -0.691583 | | 3 3 | 1 1 | 53 | | 0.691583 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.041468 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.041468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197730 Printed all double excitations greater than 0.030045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0211 % Double Excitation Contribution : 2.9789 % ||T1||/||T2|| : 5.7069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.854723 | | 1 1 | 3 2 | 24 | | 0.207935 | | 2 2 | 2 1 | 44 | | -0.289331 | | 3 3 | 2 1 | 54 | | -0.289331 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.047586 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.036637 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.038427 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.038427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196999 Printed all double excitations greater than 0.034519 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3319858636 9.0337948879 2 0.5557194194 15.1218946337 3 0.5671381844 15.4326150349 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.974495919975084 @@ 1 2 -459.750762364240131 @@ 1 3 -459.739343599255562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4245 % Double Excitation Contribution (+/-): 0.1573 % / 0.4182 % ||T1||/||T2|| : 13.1436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.915093 | | 1 1 | 2 2 | 23 | | 0.319901 | | 1 1 | 4 2 | 25 | | 0.204596 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.015272 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.019351 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.017299 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.017299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.015173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4680 % Double Excitation Contribution (+/-): 0.1984 % / 0.3335 % ||T1||/||T2|| : 13.6743 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 | 43 | | 0.669861 | | 3 3 | 1 1 | 53 | | 0.669861 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3099 % Double Excitation Contribution (+/-): 0.2000 % / 0.4901 % ||T1||/||T2|| : 11.9961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.293343 | | 1 1 | 2 2 | 23 | | -0.811687 | | 2 2 | 2 1 | 44 | | 0.288114 | | 3 3 | 2 1 | 54 | | 0.288114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.017007 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.017388 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.017388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.016615 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2714444858 7.3863801947 2 0.4773504486 12.9893664590 3 0.5582452880 15.1906270163 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.035037297822214 @@ 2 2 -459.829131335045759 @@ 2 3 -459.748236495577999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5648 % Double Excitation Contribution : 3.4352 % ||T1||/||T2|| : 5.3019 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 | 21 | | 0.949588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.074218 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.038749 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.047777 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.039639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.196535 Printed all double excitations greater than 0.037069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5679 % Double Excitation Contribution : 3.4321 % ||T1||/||T2|| : 5.3044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.937048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.060160 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.045361 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.065233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.196538 Printed all double excitations greater than 0.037052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0488 % Double Excitation Contribution : 2.9512 % ||T1||/||T2|| : 5.7345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 23 | | 0.962853 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.067713 | | 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | -0.035860 | | 1 1 2 1 | 18 10 1 2 | 38 31 | 1388 | -0.034530 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.048115 | | 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | 0.035860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197027 Printed all double excitations greater than 0.034358 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2480901409 6.7508761431 2 0.4550454986 12.3824178950 3 0.5418249848 14.7438078359 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.058391642708614 @@ 2 2 -459.851436285035106 @@ 2 3 -459.764656798823808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0917 % Double Excitation Contribution (+/-): 0.2092 % / 0.6990 % ||T1||/||T2|| : 10.4452 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 | 21 | | 0.945238 | | 1 2 | 2 1 | 22 | | 0.250371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.031456 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.025723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0044 % Double Excitation Contribution (+/-): 0.2862 % / 0.7094 % ||T1||/||T2|| : 9.9720 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 | 21 | | -0.232102 | | 1 2 | 2 1 | 22 | | 0.918889 | | 1 2 | 3 1 | 23 | | -0.258705 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.028551 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.027500 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.021775 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1212 % Double Excitation Contribution (+/-): 0.2385 % / 0.6403 % ||T1||/||T2|| : 10.6205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.244504 | | 1 2 | 3 1 | 23 | | 0.955046 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.025371 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018748 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2714444858 7.3863801947 2 0.4773504486 12.9893664590 3 0.5582452880 15.1906270163 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.035037297822214 @@ 3 2 -459.829131335045759 @@ 3 3 -459.748236495577999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5648 % Double Excitation Contribution : 3.4352 % ||T1||/||T2|| : 5.3019 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 | 25 | | 0.949588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.038749 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.039639 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.047777 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.074218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.196535 Printed all double excitations greater than 0.037069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5679 % Double Excitation Contribution : 3.4321 % ||T1||/||T2|| : 5.3044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.937048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.045361 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.060160 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.065233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.196538 Printed all double excitations greater than 0.037052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0488 % Double Excitation Contribution : 2.9512 % ||T1||/||T2|| : 5.7345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.962853 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 16 2 2 | 16 37 | 1636 | -0.034530 | | 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | 0.035860 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.048115 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.067713 | | 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | 0.035860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197027 Printed all double excitations greater than 0.034358 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2480901409 6.7508761431 2 0.4550454986 12.3824178950 3 0.5418249848 14.7438078359 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.058391642708614 @@ 3 2 -459.851436285035106 @@ 3 3 -459.764656798823808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0917 % Double Excitation Contribution (+/-): 0.2092 % / 0.6990 % ||T1||/||T2|| : 10.4452 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 | 25 | | 0.945238 | | 1 3 | 2 1 | 26 | | 0.250371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.025723 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.031456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0044 % Double Excitation Contribution (+/-): 0.2862 % / 0.7094 % ||T1||/||T2|| : 9.9720 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 | 25 | | -0.232102 | | 1 3 | 2 1 | 26 | | 0.918889 | | 1 3 | 3 1 | 27 | | -0.258705 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.021775 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.028551 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.027500 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1212 % Double Excitation Contribution (+/-): 0.2385 % / 0.6403 % ||T1||/||T2|| : 10.6205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.244504 | | 1 3 | 3 1 | 27 | | 0.955046 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023578 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.025371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018748 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6064398381 16.5020674361 2 0.6085339140 16.5590501397 3 0.6484003686 17.6438715514 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.700041945471298 @@ 4 2 -459.697947869580389 @@ 4 3 -459.658081415039248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3377 % Double Excitation Contribution : 2.6623 % ||T1||/||T2|| : 6.0466 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 | 19 | | 0.690155 | | 3 2 | 1 1 | 9 | | 0.690136 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044510 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.038249 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.038249 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197320 Printed all double excitations greater than 0.032633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4633 % Double Excitation Contribution : 2.5367 % ||T1||/||T2|| : 6.1985 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 | 19 | | -0.685169 | | 3 2 | 1 1 | 9 | | 0.685169 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.035850 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.035850 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.035850 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.035850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197447 Printed all double excitations greater than 0.031854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5436 % Double Excitation Contribution : 2.4564 % ||T1||/||T2|| : 6.3016 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 | 20 | | 0.684186 | | 3 2 | 2 1 | 10 | | -0.684204 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009143 | | 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | 0.007068 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009143 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.011215 | | 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | -0.007068 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.011213 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.009021 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.013939 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.007824 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.031222 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | -0.012606 | | 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | 0.006482 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.031222 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.006482 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.007866 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | 0.014287 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.007866 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.014287 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.031220 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.007866 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.006482 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.014287 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.009021 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.007824 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.013938 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.031220 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.007866 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | 0.012605 | | 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | 0.006482 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | 0.014287 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.017089 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.007614 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.008525 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.017088 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.007614 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.008525 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.007360 | | 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | 0.007894 | | 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | 0.006706 | | 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | -0.006706 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.017088 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.017087 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.007614 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.007614 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.008525 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.008525 | | 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | 0.007359 | | 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | 0.007894 | | 1 1 3 2 | 9 9 1 1 | 33 29 | 1293 | 0.006706 | | 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | 0.007359 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.007359 | | 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | 0.007894 | | 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | -0.007894 | | 1 1 3 2 | 1 17 1 1 | 25 37 | 1645 | -0.006706 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.008152 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.008468 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.007060 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.017241 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | -0.007919 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | 0.008152 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.011902 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.009736 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.013962 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.006623 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.017240 | | 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.007162 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.008468 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.021545 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.010809 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.006568 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.007435 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.011211 | | 3 1 2 1 | 9 6 1 2 | 17 27 | 2770 | -0.006667 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.007759 | | 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | -0.007994 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.011211 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.008469 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.017240 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.008152 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.009269 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.009546 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | -0.017204 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.013257 | | 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.007307 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.011290 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.008866 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.007120 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.012441 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.010809 | | 2 1 3 1 | 8 1 1 2 | 26 22 | 2639 | -0.006723 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.011211 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.022482 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.015956 | | 2 1 3 1 | 1 3 1 2 | 19 24 | 2688 | -0.008909 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.009570 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.011211 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.007272 | | 2 1 3 1 | 9 11 1 2 | 27 32 | 2920 | 0.006713 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.009753 | | 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.007163 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.008469 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.007061 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.009269 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.009546 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.017239 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | 0.007918 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.008865 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | 0.008152 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.006567 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.007435 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.011211 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.007120 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.022482 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.015955 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.011901 | | 4 2 1 2 | 1 5 2 1 | 5 47 | 3318 | 0.008909 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.009570 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.007759 | | 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | 0.007994 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.012441 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.010809 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.006623 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | 0.017202 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.013257 | | 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.007307 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.011290 | | 2 2 3 2 | 2 2 1 1 | 20 44 | 3249 | 0.006723 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.011211 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.021544 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.010809 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.009736 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.013961 | | 2 2 3 2 | 3 7 1 1 | 21 49 | 3390 | 0.006667 | | 4 3 1 3 | 3 3 1 1 | 3 55 | 3540 | -0.006713 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.011211 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.011211 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.007272 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.009753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197528 Printed all double excitations greater than 0.006269 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5856901144 15.9374387310 2 0.6104208770 16.6103970133 3 0.6203929750 16.8817516038 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.720791669217192 @@ 4 2 -459.696060906640071 @@ 4 3 -459.686088808622628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3020 % Double Excitation Contribution (+/-): 0.1824 % / 0.5156 % ||T1||/||T2|| : 11.9274 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 | 19 | | 0.685871 | | 3 2 | 1 1 | 9 | | 0.685869 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.009819 | | 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.004082 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005559 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.004082 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005559 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.009820 | | 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | -0.004734 | | 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | -0.006310 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.004315 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.006799 | | 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | 0.010851 | | 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | -0.005641 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | 0.007755 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | -0.013753 | | 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | 0.004220 | | 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | 0.004413 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | 0.007755 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | 0.013754 | | 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | -0.004413 | | 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | -0.004220 | | 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | 0.004733 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.004316 | | 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | 0.006309 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.006799 | | 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | 0.010851 | | 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | 0.005641 | | 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | 0.006476 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.006156 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.005236 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.005887 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | 0.012769 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | 0.009671 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.005932 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.004499 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.005236 | | 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | 0.009671 | | 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | -0.006476 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.004499 | | 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.004217 | | 1 1 3 2 | 1 10 1 1 | 25 30 | (+) 1330 | -0.003481 | | 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.004217 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016589 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.004751 | | 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004919 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | -0.006155 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | -0.007949 | | 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | -0.004979 | | 4 1 1 1 | 4 20 1 2 | 4 41 | (-) 3149 | 0.003500 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | 0.008457 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.010464 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.008576 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.008946 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | 0.005871 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | -0.007773 | | 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.005400 | | 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.004015 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.013533 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | 0.008458 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.010466 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.013534 | | 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005255 | | 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.005004 | | 2 1 3 1 | 3 18 1 1 | 21 18 | (+) 2522 | 0.003791 | | 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | -0.007561 | | 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | -0.004257 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.006133 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.004998 | | 2 1 3 1 | 6 18 1 1 | 24 18 | (+) 2525 | 0.004711 | | 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | -0.005019 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | 0.006155 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | 0.007949 | | 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | -0.004979 | | 2 1 3 1 | 10 18 1 1 | 28 18 | (-) 2529 | 0.003499 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.008708 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005255 | | 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.005004 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.004421 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | 0.004893 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005505 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.003957 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.005460 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.004831 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.004864 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.003685 | | 2 1 3 1 | 7 5 1 2 | 25 26 | (-) 2750 | 0.003803 | | 2 1 3 1 | 7 19 1 2 | 25 40 | (+) 3142 | 0.003791 | | 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | -0.007560 | | 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | -0.004256 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.006132 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.004998 | | 2 1 3 1 | 10 19 1 2 | 28 40 | (+) 3145 | 0.004711 | | 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | -0.005019 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.008576 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.008946 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | 0.005870 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | -0.007772 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016590 | | 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.005401 | | 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.004015 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.003957 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.005460 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.004831 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.004864 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.003685 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.008708 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004920 | | 3 2 2 2 | 3 7 1 1 | 11 49 | (-) 3380 | 0.003803 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.004420 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | 0.004892 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005505 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.004751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.003342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1856 % Double Excitation Contribution (+/-): 0.1874 % / 0.6269 % ||T1||/||T2|| : 11.0360 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 | 19 | | 0.692668 | | 3 2 | 1 1 | 9 | | -0.692666 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021333 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3676 % Double Excitation Contribution (+/-): 0.1611 % / 0.4713 % ||T1||/||T2|| : 12.5355 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 | 20 | | 0.682209 | | 3 2 | 2 1 | 10 | | 0.682245 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004414 | | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | 0.003737 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004415 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005528 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | -0.003736 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005527 | | 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.003291 | | 4 2 2 1 | 1 2 1 1 | 21 2 | (-) 66 | -0.003681 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | -0.004117 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.005648 | | 4 2 2 1 | 1 3 1 2 | 21 13 | (-) 561 | -0.003760 | | 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | 0.008400 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.005795 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.014494 | | 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | -0.003765 | | 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | -0.004126 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.003213 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.003416 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.006517 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.005795 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.014493 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.003212 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.003417 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.006517 | | 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.003295 | | 3 1 1 2 | 2 5 1 1 | 2 25 | (-) 1082 | 0.003682 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.005644 | | 3 1 1 2 | 3 5 2 1 | 13 25 | (-) 1093 | 0.003760 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | 0.004117 | | 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | 0.008399 | | 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | -0.003766 | | 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | 0.004125 | | 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | -0.004169 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.008009 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.008759 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | -0.003838 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | -0.003993 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | -0.004438 | | 4 1 2 2 | 2 17 1 1 | 22 37 | (+) 1642 | 0.004076 | | 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | -0.004518 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003200 | | 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004348 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003201 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.008756 | | 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | 0.004166 | | 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | -0.003837 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | -0.004440 | | 1 1 3 2 | 3 9 1 1 | 27 29 | (-) 1287 | -0.003681 | | 1 1 3 2 | 5 9 1 1 | 29 29 | (-) 1289 | -0.003907 | | 1 1 3 2 | 9 9 1 1 | 33 29 | (-) 1293 | -0.003371 | | 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004348 | | 1 1 3 2 | 1 11 1 1 | 25 31 | (-) 1375 | -0.003681 | | 1 1 3 2 | 1 13 1 1 | 25 33 | (+) 1465 | 0.004281 | | 1 1 3 2 | 1 13 1 1 | 25 33 | (-) 1465 | -0.003907 | | 1 1 3 2 | 1 17 1 1 | 25 37 | (-) 1645 | 0.003370 | | 1 1 3 2 | 2 17 1 1 | 26 37 | (+) 1646 | 0.003676 | | 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | -0.004517 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.004139 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | 0.006630 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.008523 | | 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | -0.003903 | | 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | 0.004041 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | -0.003417 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.005544 | | 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.004823 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005423 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | -0.003678 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.003782 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.005677 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.010919 | | 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.004234 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004011 | | 3 1 2 1 | 9 6 1 2 | 17 27 | (-) 2770 | -0.003373 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.003727 | | 3 1 2 1 | 6 8 1 2 | 14 29 | (-) 2823 | -0.003321 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.003781 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | -0.004419 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | -0.004616 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.011299 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.007921 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | 0.007852 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.006205 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.003518 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.005914 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.005309 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | 0.004134 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | -0.004356 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.005966 | | 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.004680 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.004600 | | 2 1 3 1 | 8 1 1 2 | 26 22 | (-) 2639 | -0.003259 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.005576 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.006725 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.010415 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.005061 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.007392 | | 2 1 3 1 | 1 3 1 2 | 19 24 | (-) 2688 | -0.003273 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.004399 | | 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | 0.003589 | | 2 1 3 1 | 9 11 1 2 | 27 32 | (-) 2920 | 0.003220 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.003682 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | -0.003680 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.004136 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | -0.004419 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | -0.004616 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | -0.006630 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.008522 | | 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | -0.003903 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | 0.004134 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | -0.004356 | | 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | -0.004040 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004010 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.006725 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.010414 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.005061 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.007392 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | -0.003416 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.005544 | | 4 2 1 2 | 1 5 2 1 | 5 47 | (-) 3318 | -0.003274 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.004399 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.003726 | | 4 2 1 2 | 4 9 2 1 | 8 51 | (-) 3433 | -0.003321 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.005677 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.005966 | | 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.004682 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.011294 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.007920 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | 0.007850 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.006205 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.003519 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.005916 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.005309 | | 2 2 3 2 | 2 2 1 1 | 20 44 | (-) 3249 | -0.003258 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.005575 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.010918 | | 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.004234 | | 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.004824 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.004600 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005423 | | 2 2 3 2 | 3 7 1 1 | 21 49 | (-) 3390 | -0.003373 | | 4 3 1 3 | 3 3 1 1 | 3 55 | (-) 3540 | 0.003220 | | 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | 0.003589 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.003682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.003181 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.3064817836208249 Iter. 1: Coupled cluster CCSD energy : -460.3214624959323373 Iter. 2: Coupled cluster CCSD energy : -460.3261379347411548 Iter. 3: Coupled cluster CCSD energy : -460.3261412591359090 Iter. 4: Coupled cluster CCSD energy : -460.3261562953787802 Iter. 5: Coupled cluster CCSD energy : -460.3261568608245398 Iter. 6: Coupled cluster CCSD energy : -460.3261573544504017 Iter. 7: Coupled cluster CCSD energy : -460.3261576872804426 Iter. 8: Coupled cluster CCSD energy : -460.3261576334755887 Iter. 9: Coupled cluster CCSD energy : -460.3261576197522800 Iter. 10: Coupled cluster CCSD energy : -460.3261576131010315 CCSD energy converged to within 0.10D-07 is -460.326157613101 Final 2-norm of the CC vector function: 3.35205275D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1007003724 Total RSTAR energy: -460.3064817836 Total CCSD energy: -460.3261576131 +--------------------------------------------+ ! 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: 4491 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 0.4404776901 11.9860076615 2 0.6008342197 16.3495307992 3 0.6163242355 16.7710355692 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.885679922991471 @@ 1 2 -459.725323393383292 @@ 1 3 -459.709833377634425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5375 % Double Excitation Contribution : 4.4625 % ||T1||/||T2|| : 4.6270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.943897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.045309 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.069640 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.055064 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.043869 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.044340 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.044340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.195487 Printed all double excitations greater than 0.042249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4461 % Double Excitation Contribution : 3.5539 % ||T1||/||T2|| : 5.2094 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 | 43 | | -0.686569 | | 3 3 | 1 1 | 53 | | 0.686569 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.050939 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.050939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196414 Printed all double excitations greater than 0.037704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2053 % Double Excitation Contribution : 4.7947 % ||T1||/||T2|| : 4.4561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.842866 | | 1 1 | 3 2 | 24 | | 0.211433 | | 2 2 | 2 1 | 44 | | -0.290418 | | 3 3 | 2 1 | 54 | | -0.290418 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.059136 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.062562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195146 Printed all double excitations greater than 0.043794 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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 0.3295045623 8.9662752448 2 0.5534109448 15.0590778462 3 0.5643092590 15.3556360602 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.996653050758198 @@ 1 2 -459.772746668254456 @@ 1 3 -459.761848354090716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1870 % Double Excitation Contribution (+/-): 0.1637 % / 0.6493 % ||T1||/||T2|| : 11.0455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.913025 | | 1 1 | 2 2 | 23 | | 0.321926 | | 1 1 | 4 2 | 25 | | 0.206473 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.023987 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019833 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.018033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2532 % Double Excitation Contribution (+/-): 0.2337 % / 0.5131 % ||T1||/||T2|| : 11.5285 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 | 43 | | 0.663063 | | 3 3 | 1 1 | 53 | | 0.663063 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.026844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0523 % Double Excitation Contribution (+/-): 0.2049 % / 0.7428 % ||T1||/||T2|| : 10.2237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.293337 | | 1 1 | 2 2 | 23 | | -0.805060 | | 2 2 | 2 1 | 44 | | 0.278844 | | 3 3 | 2 1 | 54 | | 0.278844 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.022448 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.020412 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.020412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019470 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.2666367442 7.2555548912 2 0.4738793773 12.8949138039 3 0.5534272043 15.0595202882 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.059520868889877 @@ 2 2 -459.852278235837957 @@ 2 3 -459.772730408810617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4920 % Double Excitation Contribution : 5.5080 % ||T1||/||T2|| : 4.1419 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 | 21 | | 0.935676 | | 1 2 | 2 1 | 22 | | 0.205912 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.105356 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.048240 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.049206 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.057135 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.052785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194414 Printed all double excitations greater than 0.046938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2356 % Double Excitation Contribution : 4.7644 % ||T1||/||T2|| : 4.4709 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 | 21 | | -0.204813 | | 1 2 | 2 1 | 22 | | 0.923270 | | 1 2 | 3 1 | 23 | | -0.200508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.072183 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.072462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195177 Printed all double excitations greater than 0.043655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7077 % Double Excitation Contribution : 4.2923 % ||T1||/||T2|| : 4.7220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.196049 | | 1 2 | 3 1 | 23 | | 0.952318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.044823 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.081161 | | 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | -0.041963 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.052236 | | 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | 0.041963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041436 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.2451342112 6.6704412047 2 0.4526612277 12.3175385840 3 0.5381166984 14.6429002301 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.081023401875200 @@ 2 2 -459.873496385397004 @@ 2 3 -459.788040914694818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6960 % Double Excitation Contribution (+/-): 0.1822 % / 1.1218 % ||T1||/||T2|| : 8.6998 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 | 21 | | 0.940608 | | 1 2 | 2 1 | 22 | | 0.258113 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.044662 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.022860 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.023332 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.028894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7684 % Double Excitation Contribution (+/-): 0.2498 % / 0.9818 % ||T1||/||T2|| : 8.9552 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 | 21 | | -0.239801 | | 1 2 | 2 1 | 22 | | 0.911304 | | 1 2 | 3 1 | 23 | | -0.273533 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.025277 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.035234 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.024235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8202 % Double Excitation Contribution (+/-): 0.2206 % / 0.9592 % ||T1||/||T2|| : 9.1521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.258048 | | 1 2 | 3 1 | 23 | | 0.949332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.028419 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.030289 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.026895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021724 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.2666367442 7.2555548912 2 0.4738793773 12.8949138039 3 0.5534272043 15.0595202882 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.059520868889877 @@ 3 2 -459.852278235837957 @@ 3 3 -459.772730408810617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4920 % Double Excitation Contribution : 5.5080 % ||T1||/||T2|| : 4.1419 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 | 25 | | 0.935676 | | 1 3 | 2 1 | 26 | | 0.205912 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.057135 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.052785 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.105356 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.048240 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.049206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194414 Printed all double excitations greater than 0.046938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2356 % Double Excitation Contribution : 4.7644 % ||T1||/||T2|| : 4.4709 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 | 25 | | -0.204813 | | 1 3 | 2 1 | 26 | | 0.923270 | | 1 3 | 3 1 | 27 | | -0.200508 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.072183 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.072462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195177 Printed all double excitations greater than 0.043655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7077 % Double Excitation Contribution : 4.2923 % ||T1||/||T2|| : 4.7220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.196049 | | 1 3 | 3 1 | 27 | | 0.952318 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | 0.041963 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.044823 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.052236 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.081161 | | 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | 0.041963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041436 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.2451342112 6.6704412047 2 0.4526612277 12.3175385840 3 0.5381166984 14.6429002301 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.081023401875200 @@ 3 2 -459.873496385397004 @@ 3 3 -459.788040914694818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6960 % Double Excitation Contribution (+/-): 0.1822 % / 1.1218 % ||T1||/||T2|| : 8.6998 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 | 25 | | 0.940608 | | 1 3 | 2 1 | 26 | | 0.258113 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.028894 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.044662 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.022860 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.023332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7684 % Double Excitation Contribution (+/-): 0.2498 % / 0.9818 % ||T1||/||T2|| : 8.9552 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 | 25 | | -0.239801 | | 1 3 | 2 1 | 26 | | 0.911304 | | 1 3 | 3 1 | 27 | | -0.273533 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.025277 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.035234 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.024235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8202 % Double Excitation Contribution (+/-): 0.2206 % / 0.9592 % ||T1||/||T2|| : 9.1521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.258048 | | 1 3 | 3 1 | 27 | | 0.949332 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.028419 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.026895 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.030289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021724 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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 0.6008342481 16.3495315715 2 0.6024497891 16.3934926788 3 0.6407742683 17.4363548064 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.725323365004613 @@ 4 2 -459.723707823986842 @@ 4 3 -459.685383344807406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8339 % Double Excitation Contribution : 4.1661 % ||T1||/||T2|| : 4.7962 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 | 19 | | 0.684387 | | 3 2 | 1 1 | 9 | | 0.684387 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.056511 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.045045 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.045045 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.056511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195790 Printed all double excitations greater than 0.040822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0199 % Double Excitation Contribution : 3.9801 % ||T1||/||T2|| : 4.9117 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 | 19 | | -0.679107 | | 3 2 | 1 1 | 9 | | 0.679107 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.042370 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.042370 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.042370 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.042370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195980 Printed all double excitations greater than 0.039900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8957 % Double Excitation Contribution : 4.1043 % ||T1||/||T2|| : 4.8337 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 | 20 | | 0.677096 | | 3 2 | 2 1 | 10 | | -0.677105 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.010107 | | 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | 0.008180 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.010108 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.011097 | | 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | -0.008180 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.011096 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009666 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009666 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.012843 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.017460 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.012102 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.039511 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | -0.017313 | | 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | 0.009383 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.039511 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009383 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.011123 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | 0.017590 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.011123 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.017590 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.039511 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.011123 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009383 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.017590 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.012843 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.012102 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.017460 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.039511 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.011123 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | 0.017313 | | 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | 0.009383 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | 0.017590 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.031260 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.013570 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.014697 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.031260 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.013570 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.014697 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.010240 | | 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | 0.008554 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.031260 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.031260 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.013570 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.013570 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.014697 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.014697 | | 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | 0.010240 | | 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | 0.008554 | | 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | 0.010240 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.010240 | | 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | 0.008554 | | 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | -0.008554 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.011210 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.010951 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.012381 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.026675 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | -0.012706 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | 0.011211 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.013366 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.008668 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.014004 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.026675 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.008886 | | 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.009116 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.010951 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.029947 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.010743 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.009165 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.009134 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.016191 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.008284 | | 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | -0.009072 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.016190 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.010951 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.026675 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.008886 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.011210 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.014254 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.014463 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | -0.015861 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.013110 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.011695 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.008886 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.010922 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010475 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.012607 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.010743 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.016190 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.025476 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.017448 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.016190 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011034 | | 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.009115 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.010951 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.012381 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.014254 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.014463 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.026675 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | 0.012706 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.010922 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | 0.011210 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.009164 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.009134 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.016190 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010474 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.025476 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.017447 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.013366 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.008284 | | 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | 0.009072 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.012607 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.010742 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | 0.015860 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.013110 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.011695 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.008886 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.016190 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.029947 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.010742 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.008668 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.014003 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.016190 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.016190 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195853 Printed all double excitations greater than 0.008104 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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 0.5818639946 15.8333247159 2 0.6037011621 16.4275442703 3 0.6156446651 16.7525435199 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.744293618468475 @@ 4 2 -459.722456450984680 @@ 4 3 -459.710512947963764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0233 % Double Excitation Contribution (+/-): 0.1771 % / 0.7996 % ||T1||/||T2|| : 10.0690 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 | 19 | | 0.684156 | | 3 2 | 1 1 | 9 | | 0.684156 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.019805 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.019805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7715 % Double Excitation Contribution (+/-): 0.1877 % / 1.0408 % ||T1||/||T2|| : 8.9665 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 | 19 | | 0.691217 | | 3 2 | 1 1 | 9 | | -0.691217 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.026937 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.026937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0411 % Double Excitation Contribution (+/-): 0.1460 % / 0.8129 % ||T1||/||T2|| : 10.1630 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 | 20 | | 0.680824 | | 3 2 | 2 1 | 10 | | 0.680825 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.019956 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.019956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019585 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.3261576131010315 Iter. 1: Coupled cluster CC3 energy : -460.3337770344936644 Iter. 2: Coupled cluster CC3 energy : -460.3341658047517626 Iter. 3: Coupled cluster CC3 energy : -460.3342897556457274 Iter. 4: Coupled cluster CC3 energy : -460.3342969117945245 Iter. 5: Coupled cluster CC3 energy : -460.3342953158696673 Iter. 6: Coupled cluster CC3 energy : -460.3342952275313564 Iter. 7: Coupled cluster CC3 energy : -460.3342951926555884 Iter. 8: Coupled cluster CC3 energy : -460.3342951448196345 Iter. 9: Coupled cluster CC3 energy : -460.3342951420215741 CC3 energy converged to within 0.10D-07 is -460.334295142022 Final 2-norm of the CC vector function: 2.55106968D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1007003724 Total RSTAR energy: -460.3261576131 Total CC3 energy: -460.3342951420 +--------------------------------------------+ ! 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: 4491 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.616324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4375442842 11.9061856275 2 0.5988446145 16.2953908881 3 0.6141273386 16.7112549634 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.896750857774180 @@ 1 2 -459.735450527488297 @@ 1 3 -459.720167803461834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7039 % Double Excitation Contribution : 5.2961 % ||T1||/||T2|| : 4.2287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.940401 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.049073 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.080812 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.059868 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.048683 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.048598 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.048598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.194632 Printed all double excitations greater than 0.046027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7145 % Double Excitation Contribution : 4.2855 % ||T1||/||T2|| : 4.7259 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 | 43 | | -0.684673 | | 3 3 | 1 1 | 53 | | 0.684673 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.055007 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.055007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195668 Printed all double excitations greater than 0.041403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1087 % Double Excitation Contribution : 5.8913 % ||T1||/||T2|| : 3.9968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.840551 | | 1 1 | 3 2 | 24 | | 0.207092 | | 2 2 | 2 1 | 44 | | -0.286963 | | 3 3 | 2 1 | 54 | | -0.286963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.064145 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.077377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.194019 Printed all double excitations greater than 0.048544 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437547 11.906249 2 0.598846 16.295427 3 0.614131 16.711357 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.720164062690799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7039 % Double Excitation Contribution : 5.2961 % ||T1||/||T2|| : 4.2287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.940402 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.049073 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.080811 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.059868 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.048683 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.048598 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.048598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.194632 Printed all double excitations greater than 0.046027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7145 % Double Excitation Contribution : 4.2855 % ||T1||/||T2|| : 4.7259 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 | 43 | | -0.684673 | | 3 3 | 1 1 | 53 | | 0.684673 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.055007 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.055007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195668 Printed all double excitations greater than 0.041403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1094 % Double Excitation Contribution : 5.8906 % ||T1||/||T2|| : 3.9970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.840561 | | 1 1 | 3 2 | 24 | | 0.207094 | | 2 2 | 2 1 | 44 | | -0.286956 | | 3 3 | 2 1 | 54 | | -0.286956 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.064144 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.077370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.194020 Printed all double excitations greater than 0.048541 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.598846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437574 11.906998 2 0.598868 16.296015 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.735427589872586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7089 % Double Excitation Contribution : 5.2911 % ||T1||/||T2|| : 4.2308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.940428 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.049050 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.080753 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.059835 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.048667 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.048569 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.048569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.194637 Printed all double excitations greater than 0.046005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7189 % Double Excitation Contribution : 4.2811 % ||T1||/||T2|| : 4.7285 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 | 43 | | -0.684689 | | 3 3 | 1 1 | 53 | | 0.684689 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.054972 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.054972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041382 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437841 11.914261 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437841 11.914254 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.896454354770356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7664 % Double Excitation Contribution : 5.2336 % ||T1||/||T2|| : 4.2553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.940724 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.048818 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.079932 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.059539 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.048383 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.048322 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.048322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.194696 Printed all double excitations greater than 0.045754 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.564309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3293311082 8.9615553182 2 0.5525213430 15.0348705478 3 0.5631672964 15.3245616764 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.004964033798046 @@ 1 2 -459.781773799050768 @@ 1 3 -459.771127845638489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0638 % Double Excitation Contribution (+/-): 0.1892 % / 0.7470 % ||T1||/||T2|| : 10.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.913109 | | 1 1 | 2 2 | 23 | | 0.320658 | | 1 1 | 4 2 | 25 | | 0.205783 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.019813 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.026155 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021530 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1315 % Double Excitation Contribution (+/-): 0.2729 % / 0.5956 % ||T1||/||T2|| : 10.6835 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 | 43 | | 0.661143 | | 3 3 | 1 1 | 53 | | 0.661143 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.020456 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.020456 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.029750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8958 % Double Excitation Contribution (+/-): 0.2464 % / 0.8579 % ||T1||/||T2|| : 9.4637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.291466 | | 1 1 | 2 2 | 23 | | -0.806692 | | 2 2 | 2 1 | 44 | | 0.270468 | | 3 3 | 2 1 | 54 | | 0.270468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.025088 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.021872 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.021872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021016 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.563167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329331 8.961552 2 0.552521 15.034869 3 0.563167 15.324561 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.771127873248702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0638 % Double Excitation Contribution (+/-): 0.1892 % / 0.7470 % ||T1||/||T2|| : 10.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.913109 | | 1 1 | 2 2 | 23 | | 0.320657 | | 1 1 | 4 2 | 25 | | 0.205783 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.019813 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.026155 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021530 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1315 % Double Excitation Contribution (+/-): 0.2729 % / 0.5956 % ||T1||/||T2|| : 10.6835 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 | 43 | | 0.661142 | | 3 3 | 1 1 | 53 | | 0.661142 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.020456 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.020456 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.029750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8958 % Double Excitation Contribution (+/-): 0.2464 % / 0.8579 % ||T1||/||T2|| : 9.4637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.291465 | | 1 1 | 2 2 | 23 | | -0.806693 | | 2 2 | 2 1 | 44 | | 0.270468 | | 3 3 | 2 1 | 54 | | 0.270468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.025088 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.021872 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.021872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021016 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.552521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329330 8.961522 2 0.552521 15.034858 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.781774251238801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0638 % Double Excitation Contribution (+/-): 0.1892 % / 0.7470 % ||T1||/||T2|| : 10.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.913109 | | 1 1 | 2 2 | 23 | | 0.320657 | | 1 1 | 4 2 | 25 | | 0.205783 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.019813 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.026155 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021530 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1315 % Double Excitation Contribution (+/-): 0.2729 % / 0.5956 % ||T1||/||T2|| : 10.6835 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 | 43 | | 0.661142 | | 3 3 | 1 1 | 53 | | 0.661142 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.020456 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.020456 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.029750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018639 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329503 8.966233 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329503 8.966233 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.004792143775546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0741 % Double Excitation Contribution (+/-): 0.1870 % / 0.7389 % ||T1||/||T2|| : 10.3440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.913149 | | 1 1 | 2 2 | 23 | | 0.320672 | | 1 1 | 4 2 | 25 | | 0.205793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.019617 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.025979 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021406 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019245 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.553427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2628016248 7.1511959838 2 0.4714999179 12.8301654201 3 0.5510204564 14.9940293478 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.071493517206761 @@ 2 2 -459.862795224152478 @@ 2 3 -459.783274685581034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3117 % Double Excitation Contribution : 6.6883 % ||T1||/||T2|| : 3.7352 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 | 21 | | 0.928755 | | 1 2 | 2 1 | 22 | | 0.208744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.125423 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.055758 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.055196 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.061833 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.058563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193196 Printed all double excitations greater than 0.051723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2223 % Double Excitation Contribution : 5.7777 % ||T1||/||T2|| : 4.0383 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 | 21 | | -0.206575 | | 1 2 | 2 1 | 22 | | 0.918091 | | 1 2 | 3 1 | 23 | | -0.198909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.087902 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.050518 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.081275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194136 Printed all double excitations greater than 0.048074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8870 % Double Excitation Contribution : 5.1130 % ||T1||/||T2|| : 4.3079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.196870 | | 1 2 | 3 1 | 23 | | 0.947993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.061347 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.088190 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194820 Printed all double excitations greater than 0.045224 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.551020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262805 7.151290 2 0.471500 12.830176 3 0.551022 14.994071 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.783273142665848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3118 % Double Excitation Contribution : 6.6882 % ||T1||/||T2|| : 3.7352 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 | 21 | | 0.928757 | | 1 2 | 2 1 | 22 | | 0.208735 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.125423 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.055758 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.055196 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.061833 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.058564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193196 Printed all double excitations greater than 0.051723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2223 % Double Excitation Contribution : 5.7777 % ||T1||/||T2|| : 4.0383 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 | 21 | | -0.206563 | | 1 2 | 2 1 | 22 | | 0.918094 | | 1 2 | 3 1 | 23 | | -0.198905 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.087902 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.050518 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.081275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194136 Printed all double excitations greater than 0.048074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8870 % Double Excitation Contribution : 5.1130 % ||T1||/||T2|| : 4.3079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.196859 | | 1 2 | 3 1 | 23 | | 0.947995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.061346 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.088190 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194820 Printed all double excitations greater than 0.045224 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262955 7.155374 2 0.471581 12.832368 Converged root to diff. -0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.862714276578401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3540 % Double Excitation Contribution : 6.6460 % ||T1||/||T2|| : 3.7479 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 | 21 | | 0.929029 | | 1 2 | 2 1 | 22 | | 0.208558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.124675 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.055529 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.055022 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.061700 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.058299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193240 Printed all double excitations greater than 0.051560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2606 % Double Excitation Contribution : 5.7394 % ||T1||/||T2|| : 4.0526 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 | 21 | | -0.206435 | | 1 2 | 2 1 | 22 | | 0.918329 | | 1 2 | 3 1 | 23 | | -0.198906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.087297 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.050235 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.080921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194176 Printed all double excitations greater than 0.047914 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263326 7.165469 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263326 7.165456 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.070969479166934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4488 % Double Excitation Contribution : 6.5512 % ||T1||/||T2|| : 3.7768 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 | 21 | | 0.929633 | | 1 2 | 2 1 | 22 | | 0.208178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.122984 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.054993 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.054610 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.061392 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.057741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193338 Printed all double excitations greater than 0.051191 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.538117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2425498462 6.6001170556 2 0.4510290453 12.2731246415 3 0.5360052328 14.5854443278 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.091745295798944 @@ 2 2 -459.883266096721115 @@ 2 3 -459.798289909239713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4232 % Double Excitation Contribution (+/-): 0.2192 % / 1.3576 % ||T1||/||T2|| : 7.9006 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 | 21 | | 0.938736 | | 1 2 | 2 1 | 22 | | 0.259518 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.053379 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.026231 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.026113 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.032457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4695 % Double Excitation Contribution (+/-): 0.3307 % / 1.1997 % ||T1||/||T2|| : 8.0212 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 | 21 | | -0.240792 | | 1 2 | 2 1 | 22 | | 0.910570 | | 1 2 | 3 1 | 23 | | -0.271270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.031936 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.042553 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.025521 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.027102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5208 % Double Excitation Contribution (+/-): 0.2721 % / 1.2072 % ||T1||/||T2|| : 8.1610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.257844 | | 1 2 | 3 1 | 23 | | 0.947907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.041788 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.033267 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.030239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024325 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242549 6.600103 2 0.451026 12.273052 3 0.536004 14.585418 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.798290877879595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4232 % Double Excitation Contribution (+/-): 0.2192 % / 1.3576 % ||T1||/||T2|| : 7.9006 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 | 21 | | 0.938739 | | 1 2 | 2 1 | 22 | | 0.259509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.053379 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.026231 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.026113 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.032457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4695 % Double Excitation Contribution (+/-): 0.3307 % / 1.1997 % ||T1||/||T2|| : 8.0212 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 | 21 | | -0.240780 | | 1 2 | 2 1 | 22 | | 0.910576 | | 1 2 | 3 1 | 23 | | -0.271260 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.031936 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.042553 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.025521 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.027102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5208 % Double Excitation Contribution (+/-): 0.2721 % / 1.2072 % ||T1||/||T2|| : 8.1610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.257829 | | 1 2 | 3 1 | 23 | | 0.947912 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.041788 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.033267 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.030239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024325 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242675 6.603515 2 0.451089 12.274761 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.883205978024989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4335 % Double Excitation Contribution (+/-): 0.2177 % / 1.3488 % ||T1||/||T2|| : 7.9271 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 | 21 | | 0.938845 | | 1 2 | 2 1 | 22 | | 0.259356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.053045 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.026134 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.026032 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.032292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4818 % Double Excitation Contribution (+/-): 0.3271 % / 1.1911 % ||T1||/||T2|| : 8.0540 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 | 21 | | -0.240669 | | 1 2 | 2 1 | 22 | | 0.910690 | | 1 2 | 3 1 | 23 | | -0.271210 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.031653 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.042274 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.025376 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.026982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198476 Printed all double excitations greater than 0.024643 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242963 6.611353 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242963 6.611354 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.091332361380580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4561 % Double Excitation Contribution (+/-): 0.2148 % / 1.3291 % ||T1||/||T2|| : 7.9856 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 | 21 | | 0.939057 | | 1 2 | 2 1 | 22 | | 0.259067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.052262 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.025883 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.025836 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024851 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.553427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2628016248 7.1511959838 2 0.4714999179 12.8301654201 3 0.5510204564 14.9940293478 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.071493517206761 @@ 3 2 -459.862795224152535 @@ 3 3 -459.783274685581091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3117 % Double Excitation Contribution : 6.6883 % ||T1||/||T2|| : 3.7352 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 | 25 | | 0.928755 | | 1 3 | 2 1 | 26 | | 0.208744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.061833 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.058563 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.125423 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.055758 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.055196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193196 Printed all double excitations greater than 0.051723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2223 % Double Excitation Contribution : 5.7777 % ||T1||/||T2|| : 4.0383 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 | 25 | | -0.206575 | | 1 3 | 2 1 | 26 | | 0.918091 | | 1 3 | 3 1 | 27 | | -0.198909 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.050518 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.087902 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.081275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194136 Printed all double excitations greater than 0.048074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8870 % Double Excitation Contribution : 5.1130 % ||T1||/||T2|| : 4.3079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.196870 | | 1 3 | 3 1 | 27 | | 0.947993 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.061347 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058856 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.088190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194820 Printed all double excitations greater than 0.045224 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.551020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262805 7.151290 2 0.471500 12.830176 3 0.551022 14.994071 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.783273142665848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3118 % Double Excitation Contribution : 6.6882 % ||T1||/||T2|| : 3.7352 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 | 25 | | 0.928757 | | 1 3 | 2 1 | 26 | | 0.208735 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.061833 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.058564 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.125423 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.055758 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.055196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193196 Printed all double excitations greater than 0.051723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2223 % Double Excitation Contribution : 5.7777 % ||T1||/||T2|| : 4.0383 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 | 25 | | -0.206563 | | 1 3 | 2 1 | 26 | | 0.918094 | | 1 3 | 3 1 | 27 | | -0.198905 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.050518 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.087902 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.081275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194136 Printed all double excitations greater than 0.048074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8870 % Double Excitation Contribution : 5.1130 % ||T1||/||T2|| : 4.3079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.196859 | | 1 3 | 3 1 | 27 | | 0.947995 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.061346 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058856 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.088190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194820 Printed all double excitations greater than 0.045224 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262955 7.155374 2 0.471581 12.832368 Converged root to diff. -0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.862714276578401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3540 % Double Excitation Contribution : 6.6460 % ||T1||/||T2|| : 3.7479 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 | 25 | | 0.929029 | | 1 3 | 2 1 | 26 | | 0.208558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.061700 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.058299 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.124675 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.055529 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.055022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193240 Printed all double excitations greater than 0.051560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2606 % Double Excitation Contribution : 5.7394 % ||T1||/||T2|| : 4.0526 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 | 25 | | -0.206435 | | 1 3 | 2 1 | 26 | | 0.918329 | | 1 3 | 3 1 | 27 | | -0.198906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.050235 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.087297 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.080921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194176 Printed all double excitations greater than 0.047914 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263326 7.165469 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263326 7.165456 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.070969479166934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4488 % Double Excitation Contribution : 6.5512 % ||T1||/||T2|| : 3.7768 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 | 25 | | 0.929633 | | 1 3 | 2 1 | 26 | | 0.208178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.061392 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.057741 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.122984 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.054993 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.054610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193338 Printed all double excitations greater than 0.051191 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.538117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2425498462 6.6001170556 2 0.4510290453 12.2731246415 3 0.5360052328 14.5854443278 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.091745295798944 @@ 3 2 -459.883266096721115 @@ 3 3 -459.798289909239713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4232 % Double Excitation Contribution (+/-): 0.2192 % / 1.3576 % ||T1||/||T2|| : 7.9006 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 | 25 | | 0.938736 | | 1 3 | 2 1 | 26 | | 0.259518 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.032457 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.053379 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.026231 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.026113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4695 % Double Excitation Contribution (+/-): 0.3307 % / 1.1997 % ||T1||/||T2|| : 8.0212 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 | 25 | | -0.240792 | | 1 3 | 2 1 | 26 | | 0.910570 | | 1 3 | 3 1 | 27 | | -0.271270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.025521 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.031936 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.042553 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.027102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5208 % Double Excitation Contribution (+/-): 0.2721 % / 1.2072 % ||T1||/||T2|| : 8.1610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.257844 | | 1 3 | 3 1 | 27 | | 0.947907 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.041788 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.030239 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.033267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024325 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242549 6.600103 2 0.451026 12.273052 3 0.536004 14.585418 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.798290877879595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4232 % Double Excitation Contribution (+/-): 0.2192 % / 1.3576 % ||T1||/||T2|| : 7.9006 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 | 25 | | 0.938739 | | 1 3 | 2 1 | 26 | | 0.259509 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.032457 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.053379 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.026231 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.026113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4695 % Double Excitation Contribution (+/-): 0.3307 % / 1.1997 % ||T1||/||T2|| : 8.0212 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 | 25 | | -0.240780 | | 1 3 | 2 1 | 26 | | 0.910576 | | 1 3 | 3 1 | 27 | | -0.271260 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.025521 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.031936 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.042553 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.027102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5208 % Double Excitation Contribution (+/-): 0.2721 % / 1.2072 % ||T1||/||T2|| : 8.1610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.257829 | | 1 3 | 3 1 | 27 | | 0.947912 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.041788 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.030239 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.033267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024325 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242675 6.603515 2 0.451089 12.274761 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.883205978024989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4335 % Double Excitation Contribution (+/-): 0.2177 % / 1.3488 % ||T1||/||T2|| : 7.9271 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 | 25 | | 0.938845 | | 1 3 | 2 1 | 26 | | 0.259356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.032292 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.053045 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.026134 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.026032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4818 % Double Excitation Contribution (+/-): 0.3271 % / 1.1911 % ||T1||/||T2|| : 8.0540 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 | 25 | | -0.240669 | | 1 3 | 2 1 | 26 | | 0.910690 | | 1 3 | 3 1 | 27 | | -0.271210 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.025376 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.031653 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.042274 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.026982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198476 Printed all double excitations greater than 0.024643 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242963 6.611353 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242963 6.611354 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.091332361380580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4561 % Double Excitation Contribution (+/-): 0.2148 % / 1.3291 % ||T1||/||T2|| : 7.9856 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 | 25 | | 0.939057 | | 1 3 | 2 1 | 26 | | 0.259067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031961 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.052262 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.025883 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.025836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024851 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.640774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5988151780 16.2945898783 2 0.6006089181 16.3434000291 3 0.6396292357 17.4051968855 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.735479964057845 @@ 4 2 -459.733686223967311 @@ 4 3 -459.694665906286730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9355 % Double Excitation Contribution : 5.0645 % ||T1||/||T2|| : 4.3296 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 | 19 | | 0.681889 | | 3 2 | 1 1 | 9 | | 0.681889 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.059622 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.050039 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.050039 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.059622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194870 Printed all double excitations greater than 0.045009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3674 % Double Excitation Contribution : 4.6326 % ||T1||/||T2|| : 4.5372 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 | 19 | | -0.677518 | | 3 2 | 1 1 | 9 | | 0.677518 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.047133 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.047133 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.047133 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.047133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2897 % Double Excitation Contribution : 4.7103 % ||T1||/||T2|| : 4.4978 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 | 20 | | 0.675489 | | 3 2 | 2 1 | 10 | | -0.675490 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.010179 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.010179 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.011373 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.011373 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009655 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009655 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.014197 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.018952 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.012127 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.041470 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | -0.017758 | | 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | 0.009532 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.041470 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009532 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.011881 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | 0.017847 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.011881 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.017847 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.041470 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.011881 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009532 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.017847 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.014197 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.012127 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.018952 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.041470 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.011881 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | 0.017758 | | 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | 0.009532 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | 0.017847 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.037207 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.015921 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.016594 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.037207 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.015921 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.016594 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.010776 | | 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | 0.008811 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.037207 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.037207 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.015921 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.015921 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.016594 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.016594 | | 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | 0.010776 | | 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | 0.008811 | | 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | 0.010776 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.010776 | | 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | 0.008811 | | 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | -0.008811 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.011302 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.012041 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.012229 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.028114 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | -0.013196 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | 0.011302 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.014357 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.009620 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.015443 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.028114 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.009477 | | 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.009978 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.012041 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.032453 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.012583 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.010321 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.009322 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.016248 | | 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | -0.009228 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.016248 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.012041 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.028114 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.009477 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.011302 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.015350 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.015571 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | -0.020257 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.015853 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.013368 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.009477 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.011451 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010563 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.014509 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.012583 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.016248 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.028043 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.018939 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.016248 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011172 | | 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.009978 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.012041 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.012229 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.015350 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.015571 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.028114 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | 0.013196 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.011451 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | 0.011302 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.010321 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.009322 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.016248 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010563 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.028043 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.018939 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.014357 | | 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | 0.009228 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.014509 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.012583 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | 0.020257 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.015853 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.013368 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.009477 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.016248 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.032453 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.012583 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.009620 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.015443 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.016248 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.016248 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195233 Printed all double excitations greater than 0.008681 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.639629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598816 16.294617 2 0.600610 16.343419 3 0.639630 17.405218 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.694665132730620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9355 % Double Excitation Contribution : 5.0645 % ||T1||/||T2|| : 4.3296 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 | 19 | | 0.681889 | | 3 2 | 1 1 | 9 | | 0.681889 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.059622 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.050039 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.050039 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.059622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194870 Printed all double excitations greater than 0.045009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3674 % Double Excitation Contribution : 4.6326 % ||T1||/||T2|| : 4.5372 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 | 19 | | -0.677518 | | 3 2 | 1 1 | 9 | | 0.677518 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.047133 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.047133 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.047133 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.047133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2897 % Double Excitation Contribution : 4.7103 % ||T1||/||T2|| : 4.4978 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 | 20 | | 0.675489 | | 3 2 | 2 1 | 10 | | -0.675490 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.010179 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.010179 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.011373 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.011373 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009655 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009655 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.014197 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.018952 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.012127 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.041470 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | -0.017758 | | 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | 0.009532 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.041470 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009532 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.011881 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | 0.017847 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.011881 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.017847 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.041470 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.011881 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009532 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.017847 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.014197 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.012127 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.018952 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.041470 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.011881 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | 0.017758 | | 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | 0.009532 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | 0.017847 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.037207 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.015921 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.016594 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.037207 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.015921 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.016594 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.010776 | | 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | 0.008811 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.037207 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.037207 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.015921 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.015921 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.016594 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.016594 | | 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | 0.010776 | | 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | 0.008811 | | 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | 0.010776 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.010776 | | 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | 0.008811 | | 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | -0.008811 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.011302 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.012041 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.012229 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.028114 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | -0.013196 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | 0.011302 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.014357 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.009620 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.015443 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.028114 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.009477 | | 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.009978 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.012041 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.032453 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.012583 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.010321 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.009322 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.016248 | | 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | -0.009228 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.016248 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.012041 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.028114 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.009477 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.011302 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.015350 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.015571 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | -0.020257 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.015853 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.013368 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.009477 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.011451 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010563 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.014509 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.012583 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.016248 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.028043 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.018939 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.016248 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011172 | | 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.009978 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.012041 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.012229 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.015350 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.015571 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.028114 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | 0.013196 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.011451 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | 0.011302 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.010321 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.009322 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.016248 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010563 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.028043 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.018939 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.014357 | | 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | 0.009228 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.014509 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.012583 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | 0.020257 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.015853 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.013368 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.009477 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.016248 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.032453 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.012583 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.009620 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.015443 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.016248 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.016248 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195233 Printed all double excitations greater than 0.008681 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598864 16.295924 2 0.600649 16.344491 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.733646136916150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9580 % Double Excitation Contribution : 5.0420 % ||T1||/||T2|| : 4.3398 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 | 19 | | 0.681970 | | 3 2 | 1 1 | 9 | | 0.681970 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.059566 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049967 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049967 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.059566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194893 Printed all double excitations greater than 0.044909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3766 % Double Excitation Contribution : 4.6234 % ||T1||/||T2|| : 4.5419 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 | 19 | | -0.677551 | | 3 2 | 1 1 | 9 | | 0.677551 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.047061 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.047061 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.047061 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.047061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.195322 Printed all double excitations greater than 0.043004 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.598864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598866 16.295964 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.735429456866541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9580 % Double Excitation Contribution : 5.0420 % ||T1||/||T2|| : 4.3398 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 | 19 | | 0.681970 | | 3 2 | 1 1 | 9 | | 0.681970 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.059566 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049967 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049967 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.059566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194893 Printed all double excitations greater than 0.044909 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.615645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5803833660 15.7930347620 2 0.6018274889 16.3765590296 3 0.6148500503 16.7309209498 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.753911775994368 @@ 4 2 -459.732467653083177 @@ 4 3 -459.719445091738521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8548 % Double Excitation Contribution (+/-): 0.2089 % / 0.9363 % ||T1||/||T2|| : 9.2909 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 | 19 | | 0.685332 | | 3 2 | 1 1 | 9 | | 0.685332 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022253 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1926 % Double Excitation Contribution (+/-): 0.2293 % / 1.5780 % ||T1||/||T2|| : 7.3708 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 | 19 | | 0.691006 | | 3 2 | 1 1 | 9 | | -0.691006 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.049646 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028733 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198184 Printed all double excitations greater than 0.026888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8794 % Double Excitation Contribution (+/-): 0.1736 % / 0.9470 % ||T1||/||T2|| : 9.3937 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 | 20 | | 0.680991 | | 3 2 | 2 1 | 10 | | 0.680991 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005042 | | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | 0.004252 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.005042 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.006309 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | -0.004252 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.006309 | | 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.004826 | | 4 2 2 1 | 1 2 1 1 | 21 2 | (-) 66 | -0.006599 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | -0.005488 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.012647 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.005945 | | 4 2 2 1 | 1 3 1 2 | 21 13 | (-) 561 | -0.007511 | | 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | 0.009866 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.006149 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.020986 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004810 | | 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | -0.004430 | | 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | 0.004811 | | 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | -0.004910 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.005519 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008348 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.006149 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.020986 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.005519 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004810 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008348 | | 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.004826 | | 3 1 1 2 | 2 5 1 1 | 2 25 | (-) 1082 | 0.006599 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.012647 | | 3 1 1 2 | 3 5 2 1 | 13 25 | (-) 1093 | 0.007511 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | 0.005488 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.005945 | | 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | 0.009866 | | 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | -0.004430 | | 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | -0.004811 | | 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | 0.004910 | | 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | -0.004579 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.005622 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.021124 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | -0.008750 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | -0.009096 | | 4 1 2 2 | 2 17 1 1 | 22 37 | (+) 1642 | 0.004448 | | 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | -0.005144 | | 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004419 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.021124 | | 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | 0.004579 | | 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | -0.008750 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | -0.009096 | | 1 1 3 2 | 3 9 1 1 | 27 29 | (-) 1287 | -0.005606 | | 1 1 3 2 | 5 9 1 1 | 29 29 | (-) 1289 | -0.004447 | | 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004419 | | 1 1 3 2 | 1 11 1 1 | 25 31 | (-) 1375 | -0.005606 | | 1 1 3 2 | 1 13 1 1 | 25 33 | (-) 1465 | -0.004447 | | 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | -0.005144 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.005713 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | 0.007545 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.014774 | | 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | -0.006702 | | 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | 0.005620 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.006938 | | 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.005178 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005548 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | -0.005420 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.005375 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.004763 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.005017 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.016089 | | 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.004557 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005723 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.005375 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.005017 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | -0.007828 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | -0.007960 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.012328 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.009662 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | 0.009208 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.007760 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.006047 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.006596 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.005010 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | 0.004306 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | -0.005872 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.007172 | | 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.005962 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.004845 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.008289 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.006922 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.013530 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.004739 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.009171 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | -0.005420 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.005713 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | -0.007828 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | -0.007960 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | -0.007545 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.014774 | | 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | -0.006702 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | 0.004306 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | -0.005872 | | 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | -0.005620 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005723 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.006922 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.013530 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.004739 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.009171 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.006938 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.004763 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.007172 | | 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.005962 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.012328 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.009662 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | 0.009208 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.007760 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.006047 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.006596 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | 0.005010 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.008289 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.016089 | | 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.004557 | | 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.005178 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.004845 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.004234 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580383 15.793032 2 0.601827 16.376555 3 0.614850 16.730921 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.719445076352713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8548 % Double Excitation Contribution (+/-): 0.2089 % / 0.9363 % ||T1||/||T2|| : 9.2909 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 | 19 | | 0.685331 | | 3 2 | 1 1 | 9 | | 0.685331 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022253 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1926 % Double Excitation Contribution (+/-): 0.2293 % / 1.5780 % ||T1||/||T2|| : 7.3708 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 | 19 | | 0.691006 | | 3 2 | 1 1 | 9 | | -0.691006 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.049646 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028733 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198184 Printed all double excitations greater than 0.026888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8794 % Double Excitation Contribution (+/-): 0.1736 % / 0.9470 % ||T1||/||T2|| : 9.3937 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 | 20 | | 0.680992 | | 3 2 | 2 1 | 10 | | 0.680992 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005042 | | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | 0.004252 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.005042 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.006309 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | -0.004252 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.006309 | | 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.004826 | | 4 2 2 1 | 1 2 1 1 | 21 2 | (-) 66 | -0.006599 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | -0.005488 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.012647 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.005945 | | 4 2 2 1 | 1 3 1 2 | 21 13 | (-) 561 | -0.007511 | | 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | 0.009866 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.006149 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.020986 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004810 | | 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | -0.004430 | | 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | 0.004811 | | 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | -0.004910 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.005519 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008348 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.006149 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.020986 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.005519 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004810 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008348 | | 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.004826 | | 3 1 1 2 | 2 5 1 1 | 2 25 | (-) 1082 | 0.006599 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.012647 | | 3 1 1 2 | 3 5 2 1 | 13 25 | (-) 1093 | 0.007511 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | 0.005488 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.005945 | | 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | 0.009866 | | 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | -0.004430 | | 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | -0.004811 | | 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | 0.004910 | | 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | -0.004579 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.005622 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.021124 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | -0.008750 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | -0.009096 | | 4 1 2 2 | 2 17 1 1 | 22 37 | (+) 1642 | 0.004448 | | 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | -0.005144 | | 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004419 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.021124 | | 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | 0.004579 | | 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | -0.008750 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | -0.009096 | | 1 1 3 2 | 3 9 1 1 | 27 29 | (-) 1287 | -0.005606 | | 1 1 3 2 | 5 9 1 1 | 29 29 | (-) 1289 | -0.004447 | | 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004419 | | 1 1 3 2 | 1 11 1 1 | 25 31 | (-) 1375 | -0.005606 | | 1 1 3 2 | 1 13 1 1 | 25 33 | (-) 1465 | -0.004447 | | 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | -0.005144 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.005713 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | 0.007545 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.014774 | | 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | -0.006702 | | 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | 0.005620 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.006938 | | 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.005178 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005548 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | -0.005420 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.005375 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.004763 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.005017 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.016089 | | 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.004557 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005723 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.005375 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.005017 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | -0.007828 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | -0.007960 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.012328 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.009662 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | 0.009208 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.007760 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.006047 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.006596 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.005010 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | 0.004306 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | -0.005872 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.007172 | | 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.005962 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.004845 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.008289 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.006922 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.013530 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.004739 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.009171 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | -0.005420 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.005713 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | -0.007828 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | -0.007960 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | -0.007545 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.014774 | | 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | -0.006702 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | 0.004306 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | -0.005872 | | 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | -0.005620 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005723 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.006922 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.013530 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.004739 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.009171 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.006938 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.004763 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.007172 | | 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.005962 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.012328 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.009662 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | 0.009208 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.007760 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.006047 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.006596 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | 0.005010 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.008289 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.016089 | | 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.004557 | | 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.005178 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.004845 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.004234 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.601827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580396 15.793366 2 0.601846 16.377059 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.732449274260432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8556 % Double Excitation Contribution (+/-): 0.2087 % / 0.9357 % ||T1||/||T2|| : 9.2941 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 | 19 | | 0.685334 | | 3 2 | 1 1 | 9 | | 0.685334 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022245 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2040 % Double Excitation Contribution (+/-): 0.2291 % / 1.5668 % ||T1||/||T2|| : 7.3946 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 | 19 | | 0.691050 | | 3 2 | 1 1 | 9 | | -0.691050 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.048902 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028722 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026803 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.580396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580393 15.793302 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.753901948274233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8556 % Double Excitation Contribution (+/-): 0.2087 % / 0.9357 % ||T1||/||T2|| : 9.2941 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 | 19 | | 0.685334 | | 3 2 | 1 1 | 9 | | 0.685334 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022245 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021395 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.1007003724 Total MP2 energy: -460.3058038619 Total CC2 energy: -460.3064817836 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4436831 | 12.07323 | 97377.194 | 97.08 | | ^1A1 | 2 | 0.6064396 | 16.50206 | 133098.107 | 97.74 | | ^1A1 | 3 | 0.6219340 | 16.92368 | 136498.729 | 97.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3319859 | 9.03379 | 72862.474 | 99.42 | | ^3A1 | 2 | 0.5557194 | 15.12189 | 121966.314 | 99.47 | | ^3A1 | 3 | 0.5671382 | 15.43262 | 124472.443 | 99.31 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2714445 | 7.38638 | 59575.178 | 96.56 | | ^1B1 | 2 | 0.4773504 | 12.98937 | 104766.313 | 96.57 | | ^1B1 | 3 | 0.5582453 | 15.19063 | 122520.678 | 97.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2480901 | 6.75088 | 54449.492 | 99.09 | | ^3B1 | 2 | 0.4550455 | 12.38242 | 99870.942 | 99.00 | | ^3B1 | 3 | 0.5418250 | 14.74381 | 118916.838 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2714445 | 7.38638 | 59575.178 | 96.56 | | ^1B2 | 2 | 0.4773504 | 12.98937 | 104766.313 | 96.57 | | ^1B2 | 3 | 0.5582453 | 15.19063 | 122520.678 | 97.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2480901 | 6.75088 | 54449.492 | 99.09 | | ^3B2 | 2 | 0.4550455 | 12.38242 | 99870.942 | 99.00 | | ^3B2 | 3 | 0.5418250 | 14.74381 | 118916.838 | 99.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6064398 | 16.50207 | 133098.159 | 97.34 | | ^1A2 | 2 | 0.6085339 | 16.55905 | 133557.755 | 97.46 | | ^1A2 | 3 | 0.6484004 | 17.64387 | 142307.431 | 97.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5856901 | 15.93744 | 128544.121 | 99.30 | | ^3A2 | 2 | 0.6104209 | 16.61040 | 133971.896 | 99.19 | | ^3A2 | 3 | 0.6203930 | 16.88175 | 136160.518 | 99.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8627986376 2 ^1A1 -459.7000421793 3 ^1A1 -459.6845478064 1 ^3A1 -459.9744959200 2 ^3A1 -459.7507623642 3 ^3A1 -459.7393435993 1 ^1B1 -460.0350372978 2 ^1B1 -459.8291313350 3 ^1B1 -459.7482364956 1 ^3B1 -460.0583916427 2 ^3B1 -459.8514362850 3 ^3B1 -459.7646567988 1 ^1B2 -460.0350372978 2 ^1B2 -459.8291313350 3 ^1B2 -459.7482364956 1 ^3B2 -460.0583916427 2 ^3B2 -459.8514362850 3 ^3B2 -459.7646567988 1 ^1A2 -459.7000419455 2 ^1A2 -459.6979478696 3 ^1A2 -459.6580814150 1 ^3A2 -459.7207916692 2 ^3A2 -459.6960609066 3 ^3A2 -459.6860888086 Total SCF energy: -460.1007003724 Total RSTAR energy: -460.3064817836 Total CCSD energy: -460.3261576131 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4404777 | 11.98601 | 96673.678 | 95.54 | | ^1A1 | 2 | 0.6008342 | 16.34953 | 131867.868 | 96.45 | | ^1A1 | 3 | 0.6163242 | 16.77104 | 135267.533 | 95.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3295046 | 8.96628 | 72317.892 | 99.19 | | ^3A1 | 2 | 0.5534109 | 15.05908 | 121459.662 | 99.25 | | ^3A1 | 3 | 0.5643093 | 15.35564 | 123851.565 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2666367 | 7.25555 | 58520.001 | 94.49 | | ^1B1 | 2 | 0.4738794 | 12.89491 | 104004.501 | 95.24 | | ^1B1 | 3 | 0.5534272 | 15.05952 | 121463.231 | 95.71 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2451342 | 6.67044 | 53800.740 | 98.70 | | ^3B1 | 2 | 0.4526612 | 12.31754 | 99347.655 | 98.77 | | ^3B1 | 3 | 0.5381167 | 14.64290 | 118102.963 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2666367 | 7.25555 | 58520.001 | 94.49 | | ^1B2 | 2 | 0.4738794 | 12.89491 | 104004.501 | 95.24 | | ^1B2 | 3 | 0.5534272 | 15.05952 | 121463.231 | 95.71 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2451342 | 6.67044 | 53800.740 | 98.70 | | ^3B2 | 2 | 0.4526612 | 12.31754 | 99347.655 | 98.77 | | ^3B2 | 3 | 0.5381167 | 14.64290 | 118102.963 | 98.82 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6008342 | 16.34953 | 131867.874 | 95.83 | | ^1A2 | 2 | 0.6024498 | 16.39349 | 132222.444 | 96.02 | | ^1A2 | 3 | 0.6407743 | 17.43635 | 140633.695 | 95.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5818640 | 15.83332 | 127704.385 | 99.02 | | ^3A2 | 2 | 0.6037012 | 16.42754 | 132497.089 | 98.77 | | ^3A2 | 3 | 0.6156447 | 16.75254 | 135118.385 | 99.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8856799230 2 ^1A1 -459.7253233934 3 ^1A1 -459.7098333776 1 ^3A1 -459.9966530508 2 ^3A1 -459.7727466683 3 ^3A1 -459.7618483541 1 ^1B1 -460.0595208689 2 ^1B1 -459.8522782358 3 ^1B1 -459.7727304088 1 ^3B1 -460.0810234019 2 ^3B1 -459.8734963854 3 ^3B1 -459.7880409147 1 ^1B2 -460.0595208689 2 ^1B2 -459.8522782358 3 ^1B2 -459.7727304088 1 ^3B2 -460.0810234019 2 ^3B2 -459.8734963854 3 ^3B2 -459.7880409147 1 ^1A2 -459.7253233650 2 ^1A2 -459.7237078240 3 ^1A2 -459.6853833448 1 ^3A2 -459.7442936185 2 ^3A2 -459.7224564510 3 ^3A2 -459.7105129480 Total SCF energy: -460.1007003724 Total RSTAR energy: -460.3261576131 Total CC3 energy: -460.3342951420 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4378408 | 11.91425 | 96094.944 | 94.77 | | ^1A1 | 2 | 0.5988676 | 16.29602 | 131436.234 | 95.72 | | ^1A1 | 3 | 0.6141311 | 16.71136 | 134786.191 | 94.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3295030 | 8.96623 | 72317.548 | 99.07 | | ^3A1 | 2 | 0.5525209 | 15.03486 | 121264.318 | 99.13 | | ^3A1 | 3 | 0.5631673 | 15.32456 | 123600.928 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2633257 | 7.16546 | 57793.302 | 93.45 | | ^1B1 | 2 | 0.4715809 | 12.83237 | 103500.036 | 94.26 | | ^1B1 | 3 | 0.5510220 | 14.99407 | 120935.349 | 94.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2429628 | 6.61135 | 53324.166 | 98.46 | | ^3B1 | 2 | 0.4510892 | 12.27476 | 99002.627 | 98.48 | | ^3B1 | 3 | 0.5360043 | 14.58542 | 117639.337 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2633257 | 7.16546 | 57793.302 | 93.45 | | ^1B2 | 2 | 0.4715809 | 12.83237 | 103500.036 | 94.26 | | ^1B2 | 3 | 0.5510220 | 14.99407 | 120935.349 | 94.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2429628 | 6.61135 | 53324.166 | 98.46 | | ^3B2 | 2 | 0.4510892 | 12.27476 | 99002.627 | 98.48 | | ^3B2 | 3 | 0.5360043 | 14.58542 | 117639.337 | 98.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5988657 | 16.29596 | 131435.824 | 94.96 | | ^1A2 | 2 | 0.6006490 | 16.34449 | 131827.218 | 95.38 | | ^1A2 | 3 | 0.6396300 | 17.40522 | 140382.559 | 95.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5803932 | 15.79330 | 127381.581 | 98.86 | | ^3A2 | 2 | 0.6018459 | 16.37706 | 132089.899 | 98.20 | | ^3A2 | 3 | 0.6148501 | 16.73092 | 134943.990 | 98.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8964543548 2 ^1A1 -459.7354275899 3 ^1A1 -459.7201640627 1 ^3A1 -460.0047921438 2 ^3A1 -459.7817742512 3 ^3A1 -459.7711278732 1 ^1B1 -460.0709694792 2 ^1B1 -459.8627142766 3 ^1B1 -459.7832731427 1 ^3B1 -460.0913323614 2 ^3B1 -459.8832059780 3 ^3B1 -459.7982908779 1 ^1B2 -460.0709694792 2 ^1B2 -459.8627142766 3 ^1B2 -459.7832731427 1 ^3B2 -460.0913323614 2 ^3B2 -459.8832059780 3 ^3B2 -459.7982908779 1 ^1A2 -459.7354294569 2 ^1A2 -459.7336461369 3 ^1A2 -459.6946651327 1 ^3A2 -459.7539019483 2 ^3A2 -459.7324492743 3 ^3A2 -459.7194450764 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 940.647 259.151 Date and time (Linux) : Thu Jan 16 08:42:52 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 minutes 41 seconds Total wall time used in DALTON: 4 minutes 19 seconds Date and time (Linux) : Thu Jan 16 08:42:52 2020 Host name : nazare094.cluster