************************************************************************ *************** 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 09:40:27 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 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.500 ******************************************************************* *********** 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 0.07003322 Isotope 1 1 : 0.00000000 0.00000000 -2.42996678 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 -2.4299667829 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0700332171 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 : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.714462 0.000000 1.000000 0.000000 IC 1.714462 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 294774.19 MHz ( 9.832609 cm-1) @ Nuclear repulsion energy : 6.800000000000 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 -1.23940209 -3.15024569 -10.50808854 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 0.25 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 -104.884328 -10.687194 -8.072778 -2.478820 -0.693510 -0.286609 -0.222224 -0.131292 -0.019393 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 09:40:27 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 -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 -460.019657108 1.32D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003624 @ MULPOP H 0.14; Cl -0.14; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.099010413 2.66D-01 -7.94D-02 5 2 2 0 Virial theorem: -V/T = 1.999506 @ MULPOP H 0.14; Cl -0.14; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.104558557 7.39D-02 -5.55D-03 5 2 2 0 Virial theorem: -V/T = 2.000491 @ MULPOP H 0.14; Cl -0.14; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.105167079 2.04D-02 -6.09D-04 5 2 2 0 Virial theorem: -V/T = 2.000216 @ MULPOP H 0.15; Cl -0.15; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.105247483 4.24D-03 -8.04D-05 5 2 2 0 Virial theorem: -V/T = 2.000246 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 6 -460.105250766 1.10D-03 -3.28D-06 5 2 2 0 Virial theorem: -V/T = 2.000246 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 7 -460.105250921 2.24D-04 -1.56D-07 5 2 2 0 Virial theorem: -V/T = 2.000249 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 8 -460.105250930 4.29D-05 -8.80D-09 5 2 2 0 Virial theorem: -V/T = 2.000248 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 9 -460.105250930 3.58D-06 -2.53D-10 5 2 2 0 Virial theorem: -V/T = 2.000249 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 10 -460.105250930 5.57D-07 -9.09D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.105250930460 5.57D-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 -104.85233450 -10.57498779 -8.04200113 -1.10737890 -0.61374184 0.11205451 0.30959601 0.37794822 0.54269428 0.65904205 0.89411820 1.43399406 1.47782159 1.74540522 2.02357295 2.23642570 2.28656261 2.34344016 3.11283965 3.54969169 4.15875991 4.57782195 4.88885543 4.94646608 6.26659545 2 B1 -8.03999593 -0.47455456 0.43339285 0.56487839 1.05914647 1.73189958 2.20136721 2.40870928 2.56305825 3.92709049 4.26636655 4.42322630 3 B2 -8.03999593 -0.47455456 0.43339285 0.56487839 1.05914647 1.73189958 2.20136721 2.40870928 2.56305825 3.92709049 4.26636655 4.42322630 4 A2 0.65904205 2.23642570 2.34344016 3.54969169 E(LUMO) : 0.11205451 au (symmetry 1) - E(HOMO) : -0.47455456 au (symmetry 2) ------------------------------------------ gap : 0.58660906 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.112 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.105250930460 @ Nuclear repulsion: 6.800000000000 @ Electronic energy: -466.905250930460 @ Final gradient norm: 0.000000557137 Date and time (Linux) : Thu Jan 16 09:40:27 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 -0.0012 -0.0017 0.3350 0.6269 -0.4444 0.0230 2 H :s -0.0000 0.0007 0.0020 -0.0774 -0.0318 0.2224 -1.6063 3 H :s 0.0000 0.0000 0.0006 -0.1125 -0.1555 -1.6799 0.9510 4 H :pz -0.0000 -0.0001 -0.0000 0.0105 0.0119 0.0152 -0.0118 5 H :pz -0.0000 0.0001 0.0008 0.0174 0.0295 -0.0566 0.0638 6 H :dxx 0.0000 -0.0000 -0.0000 0.0005 -0.0018 -0.0132 0.0684 7 H :dyy 0.0000 -0.0000 -0.0000 0.0005 -0.0018 -0.0132 0.0684 8 H :dzz -0.0000 0.0001 0.0002 0.0032 0.0020 -0.0232 0.0660 9 Cl :s 1.0000 0.0007 0.0001 -0.0015 0.0007 -0.0150 -0.0041 10 Cl :s -0.0001 -0.9948 0.0038 -0.0166 -0.0027 -0.0881 -0.0092 11 Cl :s -0.0004 0.0108 -0.0033 0.9016 -0.2794 0.0959 0.0367 12 Cl :s 0.0000 -0.0049 -0.0008 0.0045 0.0077 -0.1486 -0.1983 13 Cl :s 0.0002 0.0027 0.0008 -0.0174 -0.1596 1.6832 0.8295 14 Cl :pz -0.0000 0.0045 1.0066 0.0127 0.0320 0.1535 0.2005 15 Cl :pz 0.0001 0.0025 0.0251 -0.0546 -0.6818 0.1115 0.5248 16 Cl :pz 0.0000 -0.0002 -0.0088 -0.0095 -0.0300 -0.2262 -0.2944 17 Cl :pz -0.0000 -0.0013 -0.0112 0.0116 0.0504 -1.0108 -0.9071 20 Cl :dzz 0.0001 -0.0016 0.0000 0.0112 0.0251 -0.0358 -0.0955 21 Cl :dxx 0.0000 -0.0021 0.0002 0.0017 -0.0002 -0.1275 -0.0958 22 Cl :dyy 0.0000 -0.0021 0.0002 0.0017 -0.0002 -0.1275 -0.0958 23 Cl :dzz 0.0000 -0.0018 -0.0002 0.0082 0.0303 -0.1192 -0.2574 24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0008 0.0012 -0.0253 -0.0389 25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0008 0.0012 -0.0253 -0.0389 26 Cl :fzzz -0.0000 -0.0002 -0.0017 -0.0026 -0.0062 -0.0324 -0.0274 Orbital 8 9 10 11 12 13 14 1 H :s 0.0739 -0.4404 0.0000 -0.6110 1.7238 -0.9428 -4.6837 2 H :s -0.2279 0.1455 -0.0000 1.7583 1.4281 0.2686 5.6771 3 H :s 0.6136 2.5437 -0.0000 -0.0502 0.3468 -0.8714 1.8471 4 H :pz 0.0076 -0.0081 -0.0000 0.0361 -0.0781 0.0426 -0.1200 5 H :pz -0.1136 0.4483 -0.0000 -0.5389 2.5866 -0.9418 1.0158 6 H :dxx 0.0040 -0.0064 -0.0046 -0.0694 0.0674 -0.0471 -0.3181 7 H :dyy 0.0040 -0.0064 0.0046 -0.0694 0.0674 -0.0471 -0.3181 8 H :dzz 0.0081 0.0518 -0.0000 -0.0501 0.1931 -0.0727 -0.2922 9 Cl :s 0.0226 0.0520 0.0000 0.0107 0.0651 0.1904 -0.0394 10 Cl :s 0.0650 0.2998 0.0000 0.0370 0.5687 1.6311 -0.3131 11 Cl :s 0.3606 0.8105 0.0000 0.0165 1.5268 4.5189 -0.7751 12 Cl :s 1.3427 1.1361 -0.0000 0.4639 -0.9343 -2.5460 0.3863 13 Cl :s -5.9424 -6.8451 0.0000 -2.0008 -0.2656 6.1582 -1.7506 14 Cl :pz 0.5077 -0.9535 -0.0000 -0.5551 0.9511 -0.6702 -2.0450 15 Cl :pz 2.1237 -3.8927 0.0000 -1.8993 3.7978 -2.3031 -6.3902 16 Cl :pz -0.7151 1.3374 0.0000 0.7841 -1.1047 0.9384 3.3304 17 Cl :pz -1.3012 3.7344 -0.0000 1.5309 -0.2817 0.1789 3.5983 18 Cl :dxx 0.2120 0.1584 -0.0816 0.1281 -0.1829 -0.4702 0.1172 19 Cl :dyy 0.2120 0.1584 0.0816 0.1281 -0.1829 -0.4702 0.1172 20 Cl :dzz 0.2166 0.1604 -0.0000 -0.0372 -0.1532 -0.4327 -0.0511 21 Cl :dxx 0.9726 0.9265 -0.4464 0.5960 -0.3712 -1.9511 0.2910 22 Cl :dyy 0.9726 0.9265 0.4464 0.5960 -0.3712 -1.9511 0.2910 23 Cl :dzz 1.0532 0.6909 -0.0000 -0.1107 -1.9135 -1.4774 0.0971 24 Cl :fxxz -0.0806 0.1379 0.0037 0.0909 -0.0414 0.0907 0.3520 25 Cl :fyyz -0.0806 0.1379 -0.0037 0.0909 -0.0414 0.0907 0.3520 26 Cl :fzzz -0.0841 0.1769 -0.0000 0.0734 0.0260 0.0770 0.5023 Orbital 15 1 H :s -4.6937 2 H :s 8.5952 3 H :s 0.9490 4 H :pz -0.0545 5 H :pz 2.6012 6 H :dxx -0.3141 7 H :dyy -0.3141 8 H :dzz -0.3231 9 Cl :s -0.0270 10 Cl :s -0.1482 11 Cl :s -0.1766 12 Cl :s -0.8160 13 Cl :s 1.4658 14 Cl :pz 5.1786 15 Cl :pz 17.1102 16 Cl :pz -7.5341 17 Cl :pz -6.3710 18 Cl :dxx -0.0476 19 Cl :dyy -0.0476 20 Cl :dzz -0.1743 21 Cl :dxx -0.4511 22 Cl :dyy -0.4511 23 Cl :dzz -1.7303 24 Cl :fxxz -0.7373 25 Cl :fyyz -0.7373 26 Cl :fzzz -0.7571 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0052 0.0045 0.0363 0.0984 0.0074 0.0970 2 H :px 0.0000 -0.0241 0.0023 -0.4874 -1.2511 -0.1076 0.0883 3 H :dxz 0.0000 -0.0033 0.0020 0.0035 -0.0112 -0.0170 0.1587 4 Cl :px -1.0057 0.0103 -1.2919 0.0083 0.0355 3.8881 -0.0331 5 Cl :px -0.0179 -0.9374 -5.0767 0.0774 0.1947 12.2836 -0.1441 6 Cl :px 0.0084 -0.0145 1.8104 -0.0104 -0.0462 -6.0021 0.0457 7 Cl :px 0.0086 -0.0416 3.3996 0.1575 0.3270 -5.3988 0.0363 8 Cl :dxz 0.0005 0.0049 0.0030 0.1511 -0.1195 0.0041 -1.0869 9 Cl :dxz -0.0002 0.0108 -0.0123 0.6117 -0.8543 -0.0586 0.8805 10 Cl :fxxx 0.0014 -0.0008 0.2022 -0.0022 -0.0011 -0.7102 -0.0551 11 Cl :fxyy 0.0014 -0.0008 0.2022 -0.0022 -0.0011 -0.7102 -0.0551 12 Cl :fxzz 0.0013 -0.0055 0.1993 0.0012 -0.0086 -0.7232 0.2356 Orbital 8 9 10 11 12 1 H :px -0.0000 0.1367 -1.2766 -0.1873 0.0066 2 H :px 0.0000 -0.6036 0.7569 0.6433 -0.3988 3 H :dxz 0.0000 0.1255 -0.0414 0.9366 -0.8014 4 Cl :px -0.0000 0.1216 0.4010 -2.1709 -2.0556 5 Cl :px -0.0000 0.3506 1.5404 -8.7622 -8.7076 6 Cl :px 0.0000 -0.1973 -0.5582 2.8204 2.5214 7 Cl :px 0.0000 0.0318 -0.7892 3.4348 3.5737 8 Cl :dxz -0.0000 0.6317 -0.0568 0.0326 -0.0472 9 Cl :dxz 0.0000 -0.6830 0.1012 0.4914 -0.3672 10 Cl :fxxx -0.2041 -0.1546 -0.1522 0.7816 0.7321 11 Cl :fxyy 0.6124 -0.1546 -0.1522 0.7816 0.7321 12 Cl :fxzz -0.0000 0.5400 0.0171 0.3347 1.0993 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0052 0.0045 0.0363 0.0984 0.0074 0.0970 2 H :py 0.0000 -0.0241 0.0023 -0.4874 -1.2511 -0.1076 0.0883 3 H :dyz 0.0000 -0.0033 0.0020 0.0035 -0.0112 -0.0170 0.1587 4 Cl :py -1.0057 0.0103 -1.2919 0.0083 0.0355 3.8881 -0.0331 5 Cl :py -0.0179 -0.9374 -5.0767 0.0774 0.1947 12.2836 -0.1441 6 Cl :py 0.0084 -0.0145 1.8104 -0.0104 -0.0462 -6.0021 0.0457 7 Cl :py 0.0086 -0.0416 3.3996 0.1575 0.3270 -5.3988 0.0363 8 Cl :dyz 0.0005 0.0049 0.0030 0.1511 -0.1195 0.0041 -1.0869 9 Cl :dyz -0.0002 0.0108 -0.0123 0.6117 -0.8543 -0.0586 0.8805 10 Cl :fxxy 0.0014 -0.0008 0.2022 -0.0022 -0.0011 -0.7102 -0.0551 11 Cl :fyyy 0.0014 -0.0008 0.2022 -0.0022 -0.0011 -0.7102 -0.0551 12 Cl :fyzz 0.0013 -0.0055 0.1993 0.0012 -0.0086 -0.7232 0.2356 Orbital 8 9 10 11 12 1 H :py -0.0000 0.1367 -1.2766 -0.1873 0.0066 2 H :py -0.0000 -0.6036 0.7569 0.6433 -0.3988 3 H :dyz -0.0000 0.1255 -0.0414 0.9366 -0.8014 4 Cl :py 0.0000 0.1216 0.4010 -2.1709 -2.0556 5 Cl :py 0.0000 0.3506 1.5404 -8.7622 -8.7076 6 Cl :py -0.0000 -0.1973 -0.5582 2.8204 2.5214 7 Cl :py -0.0000 0.0318 -0.7892 3.4348 3.5737 8 Cl :dyz -0.0000 0.6317 -0.0568 0.0326 -0.0472 9 Cl :dyz -0.0000 -0.6830 0.1012 0.4914 -0.3672 10 Cl :fxxy 0.6124 -0.1546 -0.1522 0.7816 0.7321 11 Cl :fyyy -0.2041 -0.1546 -0.1522 0.7816 0.7321 12 Cl :fyzz -0.0000 0.5400 0.0171 0.3347 1.0993 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0092 0.0310 -0.1941 1.0031 2 Cl :dxy 0.1633 -1.2335 -0.0553 0.0784 3 Cl :dxy 0.8927 0.8631 0.0711 -0.1742 4 Cl :fxyz -0.0074 -0.0279 0.9487 0.3580 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 09:40:27 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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -460.3516095116085580 Iter. 1: Coupled cluster CC2 energy : -460.3515917593319386 Iter. 2: Coupled cluster CC2 energy : -460.3524930892160683 Iter. 3: Coupled cluster CC2 energy : -460.3525456597723178 Iter. 4: Coupled cluster CC2 energy : -460.3525250451728539 Iter. 5: Coupled cluster CC2 energy : -460.3525251910812699 Iter. 6: Coupled cluster CC2 energy : -460.3525258337118089 Iter. 7: Coupled cluster CC2 energy : -460.3525257046133561 Iter. 8: Coupled cluster CC2 energy : -460.3525256901001512 Iter. 9: Coupled cluster CC2 energy : -460.3525256965939434 CC2 energy converged to within 0.10D-07 is -460.352525696594 Final 2-norm of the CC vector function: 2.27169454D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1052509305 Total MP2 energy: -460.3516095116 Total CC2 energy: -460.3525256966 +--------------------------------------------+ ! 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: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4596295981 12.5071575874 2 0.6076617667 16.5353178039 3 0.6259466800 17.0328756051 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.892896098523408 @@ 1 2 -459.744863929873532 @@ 1 3 -459.726579016567825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0323 % Double Excitation Contribution : 2.9677 % ||T1||/||T2|| : 5.7180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.953568 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.041263 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.047559 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.047578 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.041378 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.035240 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.041378 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.035240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.197010 Printed all double excitations greater than 0.034454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7707 % Double Excitation Contribution : 2.2293 % ||T1||/||T2|| : 6.6224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.693054 | | 3 3 | 1 2 | 136 | | -0.693054 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.041614 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.041614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197758 Printed all double excitations greater than 0.029862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0477 % Double Excitation Contribution : 2.9523 % ||T1||/||T2|| : 5.7334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.848514 | | 1 1 | 3 5 | 87 | | 0.200829 | | 2 2 | 2 2 | 117 | | -0.303837 | | 3 3 | 2 2 | 137 | | -0.303837 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.048056 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.039206 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.039206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197026 Printed all double excitations greater than 0.034364 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3591119142 9.7719322704 2 0.5573741786 15.1669229223 3 0.5699835542 15.5100414876 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.993413782439234 @@ 1 2 -459.795151518004559 @@ 1 3 -459.782542142360342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3900 % Double Excitation Contribution (+/-): 0.1680 % / 0.4420 % ||T1||/||T2|| : 12.7650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.904521 | | 1 1 | 2 5 | 86 | | 0.339933 | | 1 1 | 4 5 | 88 | | 0.214371 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.019687 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.017624 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.017624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199389 Printed all double excitations greater than 0.015620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4792 % Double Excitation Contribution (+/-): 0.1967 % / 0.3241 % ||T1||/||T2|| : 13.8206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.672024 | | 3 3 | 1 2 | 136 | | 0.672024 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.023920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3111 % Double Excitation Contribution (+/-): 0.2006 % / 0.4883 % ||T1||/||T2|| : 12.0066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.306475 | | 1 1 | 2 5 | 86 | | -0.753010 | | 2 2 | 2 2 | 117 | | 0.352972 | | 3 3 | 2 2 | 137 | | 0.352972 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.017135 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.017135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016600 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2878261126 7.8321469347 2 0.4759773867 12.9520035453 3 0.5599643348 15.2374046568 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.064699584029427 @@ 2 2 -459.876548309873556 @@ 2 3 -459.792561361842786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6988 % Double Excitation Contribution : 3.3012 % ||T1||/||T2|| : 5.4122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.947131 | | 1 2 | 2 2 | 73 | | 0.204390 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.049217 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.040823 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.038476 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.065372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196671 Printed all double excitations greater than 0.036339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7491 % Double Excitation Contribution : 3.2509 % ||T1||/||T2|| : 5.4553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.200712 | | 1 2 | 2 2 | 73 | | 0.933956 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.049520 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.062709 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.043075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.196722 Printed all double excitations greater than 0.036060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0762 % Double Excitation Contribution : 2.9238 % ||T1||/||T2|| : 5.7622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 74 | | 0.961404 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.067683 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.047962 | | 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | -0.035400 | | 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | 0.035400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197055 Printed all double excitations greater than 0.034198 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2645305387 7.1982421241 2 0.4521106812 12.3025574504 3 0.5439121318 14.8006019941 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.087995157884563 @@ 2 2 -459.900415015436408 @@ 2 3 -459.808613564822508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1115 % Double Excitation Contribution (+/-): 0.2123 % / 0.6762 % ||T1||/||T2|| : 10.5618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.938432 | | 1 2 | 2 2 | 73 | | 0.268493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.025939 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.019094 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.027975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0632 % Double Excitation Contribution (+/-): 0.2655 % / 0.6712 % ||T1||/||T2|| : 10.2835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.254398 | | 1 2 | 2 2 | 73 | | 0.913321 | | 1 2 | 3 2 | 74 | | -0.261464 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.025120 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.022428 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.021171 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.020680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1383 % Double Excitation Contribution (+/-): 0.2318 % / 0.6299 % ||T1||/||T2|| : 10.7263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.249902 | | 1 2 | 3 2 | 74 | | 0.954101 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.025165 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.023529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018565 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2878261126 7.8321469347 2 0.4759773867 12.9520035453 3 0.5599643348 15.2374046568 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.064699584029427 @@ 3 2 -459.876548309873556 @@ 3 3 -459.792561361842786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6988 % Double Excitation Contribution : 3.3012 % ||T1||/||T2|| : 5.4122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.947131 | | 1 3 | 2 2 | 81 | | 0.204390 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.038476 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.065372 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.040823 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.049217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196671 Printed all double excitations greater than 0.036339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7491 % Double Excitation Contribution : 3.2509 % ||T1||/||T2|| : 5.4553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.200712 | | 1 3 | 2 2 | 81 | | 0.933956 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.043075 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.062709 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.049520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.196722 Printed all double excitations greater than 0.036060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0762 % Double Excitation Contribution : 2.9238 % ||T1||/||T2|| : 5.7622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 82 | | 0.961404 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | 0.035400 | | 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | 0.035400 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.047962 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.067683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197055 Printed all double excitations greater than 0.034198 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2645305387 7.1982421241 2 0.4521106812 12.3025574504 3 0.5439121318 14.8006019941 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.087995157884563 @@ 3 2 -459.900415015436408 @@ 3 3 -459.808613564822508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1115 % Double Excitation Contribution (+/-): 0.2123 % / 0.6762 % ||T1||/||T2|| : 10.5618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.938432 | | 1 3 | 2 2 | 81 | | 0.268493 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.027975 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.019094 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.025939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0632 % Double Excitation Contribution (+/-): 0.2655 % / 0.6712 % ||T1||/||T2|| : 10.2835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.254398 | | 1 3 | 2 2 | 81 | | 0.913321 | | 1 3 | 3 2 | 82 | | -0.261464 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.020680 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.021171 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.025120 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.022428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1383 % Double Excitation Contribution (+/-): 0.2318 % / 0.6299 % ||T1||/||T2|| : 10.7263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.249902 | | 1 3 | 3 2 | 82 | | 0.954101 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.023529 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.025165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018565 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6076618421 16.5353198559 2 0.6099449797 16.5974471895 3 0.6473504702 17.6153023639 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.744863854465962 @@ 4 2 -459.742580716896782 @@ 4 3 -459.705175226364929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3637 % Double Excitation Contribution : 2.6363 % ||T1||/||T2|| : 6.0772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.691607 | | 3 2 | 1 2 | 31 | | 0.691613 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044603 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.038449 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044603 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.038449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197346 Printed all double excitations greater than 0.032473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4911 % Double Excitation Contribution : 2.5089 % ||T1||/||T2|| : 6.2336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.687510 | | 3 2 | 1 2 | 31 | | 0.687511 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036041 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036041 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036040 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197475 Printed all double excitations greater than 0.031679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5914 % Double Excitation Contribution : 2.4086 % ||T1||/||T2|| : 6.3654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.686863 | | 3 2 | 2 2 | 32 | | 0.686834 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.031120 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.031121 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.031122 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.031123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197577 Printed all double excitations greater than 0.031039 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5872395408 15.9796007692 2 0.6117796677 16.6473715907 3 0.6190792584 16.8460035577 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.765286155750630 @@ 4 2 -459.740746028853437 @@ 4 3 -459.733446438159774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3100 % Double Excitation Contribution (+/-): 0.1797 % / 0.5103 % ||T1||/||T2|| : 11.9969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688143 | | 3 2 | 1 2 | 31 | | 0.688143 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.016646 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.016645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.016613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1957 % Double Excitation Contribution (+/-): 0.1838 % / 0.6205 % ||T1||/||T2|| : 11.1058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.694628 | | 3 2 | 1 2 | 31 | | 0.694630 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021363 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3857 % Double Excitation Contribution (+/-): 0.1548 % / 0.4595 % ||T1||/||T2|| : 12.7199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.684950 | | 3 2 | 2 2 | 32 | | 0.684940 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004338 | | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.003578 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004337 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005537 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.003579 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005538 | | 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | -0.003484 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | -0.004371 | | 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | 0.008249 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.005696 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.014436 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.003139 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.004916 | | 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | -0.003905 | | 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | -0.004221 | | 1 2 3 1 | 5 2 2 5 | 84 42 | (-) 4184 | -0.003230 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.003305 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.003787 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.006634 | | 1 2 3 1 | 14 3 1 5 | 72 43 | (-) 4272 | 0.003383 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.005697 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.014437 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.003305 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.003786 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.003139 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.006634 | | 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | 0.003483 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.004918 | | 3 1 1 2 | 3 9 5 2 | 43 80 | (-) 7943 | -0.003383 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | 0.004371 | | 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | 0.008249 | | 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | -0.003904 | | 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | 0.004222 | | 3 1 1 2 | 2 21 5 2 | 42 92 | (-) 9142 | -0.003230 | | 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | -0.003745 | | 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | -0.004566 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003237 | | 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004398 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003237 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.007892 | | 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | 0.003747 | | 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | -0.004012 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | -0.004333 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.007241 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.007890 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | -0.004012 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | -0.003843 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | -0.004334 | | 1 1 3 2 | 20 13 1 2 | 78 84 | (-) 8378 | 0.003581 | | 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | -0.004125 | | 1 1 3 2 | 5 13 2 2 | 84 84 | (-) 8384 | -0.003404 | | 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004398 | | 1 1 3 2 | 18 15 1 2 | 76 86 | (-) 8576 | 0.003581 | | 1 1 3 2 | 18 17 1 2 | 76 88 | (+) 8776 | 0.004463 | | 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | -0.004125 | | 1 1 3 2 | 15 21 1 2 | 73 92 | (+) 9173 | 0.004306 | | 1 1 3 2 | 18 21 1 2 | 76 92 | (-) 9176 | 0.003404 | | 1 1 3 2 | 19 21 1 2 | 77 92 | (+) 9177 | 0.003605 | | 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | -0.004566 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | 0.006608 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.008492 | | 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | -0.003655 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.009975 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.006737 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | -0.005627 | | 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.004661 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.004769 | | 4 1 1 1 | 2 15 4 4 | 14 78 | (-) 14634 | -0.003166 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.005630 | | 4 1 1 1 | 4 17 4 4 | 16 80 | (-) 14756 | -0.003136 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.004673 | | 4 1 1 1 | 2 21 4 4 | 14 84 | (-) 14994 | -0.003219 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003772 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.003799 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | 0.007830 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.005631 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.003593 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.005845 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.005155 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | -0.004342 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | 0.004441 | | 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | 0.004112 | | 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.004616 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.005806 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.003877 | | 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | 0.003662 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.003553 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.003471 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.005592 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.004405 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | -0.004947 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.010631 | | 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.004257 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004028 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.006124 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.009483 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005153 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.007467 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | 0.003521 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | -0.005716 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.003553 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.003801 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.004405 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | -0.004947 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | -0.006608 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.008493 | | 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | -0.003655 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.009977 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.006738 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.003472 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | 0.007830 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.005631 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.003592 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.005844 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.005155 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | -0.004342 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | 0.004442 | | 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | -0.004112 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.005592 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | -0.005626 | | 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.004660 | | 4 3 1 3 | 2 1 4 1 | 14 126 | (-) 17514 | -0.003166 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.005630 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.006124 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.009484 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005153 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.007467 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | 0.003522 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | -0.005716 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003772 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.010630 | | 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.004257 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004028 | | 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.004616 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.004769 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.005806 | | 3 3 2 3 | 4 7 2 1 | 34 132 | (-) 17894 | -0.003219 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.003877 | | 2 3 3 3 | 6 3 2 1 | 56 128 | (-) 17676 | -0.003136 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.004673 | | 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | 0.003662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.003135 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3525256965939434 Iter. 1: Coupled cluster CCSD energy : -460.3655302374881444 Iter. 2: Coupled cluster CCSD energy : -460.3700813111939283 Iter. 3: Coupled cluster CCSD energy : -460.3700166672019805 Iter. 4: Coupled cluster CCSD energy : -460.3700273420991493 Iter. 5: Coupled cluster CCSD energy : -460.3700328415307013 Iter. 6: Coupled cluster CCSD energy : -460.3700328226846636 Iter. 7: Coupled cluster CCSD energy : -460.3700329706559842 Iter. 8: Coupled cluster CCSD energy : -460.3700329934453634 Iter. 9: Coupled cluster CCSD energy : -460.3700329766286359 Iter. 10: Coupled cluster CCSD energy : -460.3700329711754193 CCSD energy converged to within 0.10D-07 is -460.370032971175 Final 2-norm of the CC vector function: 2.56502176D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1052509305 Total RSTAR energy: -460.3525256966 Total CCSD energy: -460.3700329712 +--------------------------------------------+ ! 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: 22660 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 0.4564108882 12.4195720371 2 0.6022496599 16.3880468849 3 0.6202887811 16.8789163439 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.913622082949871 @@ 1 2 -459.767783311310609 @@ 1 3 -459.749744190066792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6305 % Double Excitation Contribution : 4.3695 % ||T1||/||T2|| : 4.6783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.943361 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.046244 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.062556 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.056379 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.043022 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.044550 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.044550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195582 Printed all double excitations greater than 0.041807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5630 % Double Excitation Contribution : 3.4370 % ||T1||/||T2|| : 5.3005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.688233 | | 3 3 | 1 2 | 136 | | -0.688233 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.050940 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.050940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4085 % Double Excitation Contribution : 4.5915 % ||T1||/||T2|| : 4.5584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.837758 | | 1 1 | 3 5 | 87 | | 0.203165 | | 2 2 | 2 2 | 117 | | -0.303773 | | 3 3 | 2 2 | 137 | | -0.303773 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.059516 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.049220 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.043972 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.043972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195355 Printed all double excitations greater than 0.042856 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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 0.3562603336 9.6943368174 2 0.5551090382 15.1052853160 3 0.5669251984 15.4268193911 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.013772637535794 @@ 1 2 -459.814923933008686 @@ 1 3 -459.803107772805788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1568 % Double Excitation Contribution (+/-): 0.1707 % / 0.6725 % ||T1||/||T2|| : 10.8443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.902153 | | 1 1 | 2 5 | 86 | | 0.342346 | | 1 1 | 4 5 | 88 | | 0.216473 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.024002 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019886 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2858 % Double Excitation Contribution (+/-): 0.2310 % / 0.4831 % ||T1||/||T2|| : 11.7909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.665095 | | 3 3 | 1 2 | 136 | | 0.665095 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.027112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0759 % Double Excitation Contribution (+/-): 0.2033 % / 0.7209 % ||T1||/||T2|| : 10.3542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.306701 | | 1 1 | 2 5 | 86 | | -0.747966 | | 2 2 | 2 2 | 117 | | 0.343351 | | 3 3 | 2 2 | 137 | | 0.343351 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.020050 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.020150 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.020150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019226 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.2837018618 7.7199203639 2 0.4725019327 12.8574316317 3 0.5552647938 15.1095236414 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.086331109326295 @@ 2 2 -459.897531038436853 @@ 2 3 -459.814768177412247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9932 % Double Excitation Contribution : 5.0068 % ||T1||/||T2|| : 4.3558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.934826 | | 1 2 | 2 2 | 73 | | 0.215624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.054098 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.054892 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.088303 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.046974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194929 Printed all double excitations greater than 0.044752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5338 % Double Excitation Contribution : 4.4662 % ||T1||/||T2|| : 4.6250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.216061 | | 1 2 | 2 2 | 73 | | 0.921131 | | 1 2 | 3 2 | 74 | | -0.204057 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.058493 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.070397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195483 Printed all double excitations greater than 0.042267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8036 % Double Excitation Contribution : 4.1964 % ||T1||/||T2|| : 4.7781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.202688 | | 1 2 | 3 2 | 74 | | 0.951603 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.041121 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.080924 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.052091 | | 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | -0.041018 | | 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | 0.041018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195759 Printed all double excitations greater than 0.040970 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.2618188423 7.1244531111 2 0.4497204101 12.2375148660 3 0.5402566517 14.7011313210 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.108214128881457 @@ 2 2 -459.920312561087542 @@ 2 3 -459.829776319488474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7873 % Double Excitation Contribution (+/-): 0.1857 % / 1.0270 % ||T1||/||T2|| : 9.0255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.933800 | | 1 2 | 2 2 | 73 | | 0.276540 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.028979 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.037596 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.022207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8507 % Double Excitation Contribution (+/-): 0.2333 % / 0.9161 % ||T1||/||T2|| : 9.2740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.261930 | | 1 2 | 2 2 | 73 | | 0.906437 | | 1 2 | 3 2 | 74 | | -0.273671 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.022311 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.028308 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.023303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8613 % Double Excitation Contribution (+/-): 0.2151 % / 0.9236 % ||T1||/||T2|| : 9.3179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.261006 | | 1 2 | 3 2 | 74 | | 0.949242 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.025321 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.029906 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.026852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021342 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.2837018618 7.7199203639 2 0.4725019327 12.8574316317 3 0.5552647938 15.1095236414 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.086331109326295 @@ 3 2 -459.897531038436853 @@ 3 3 -459.814768177412247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9932 % Double Excitation Contribution : 5.0068 % ||T1||/||T2|| : 4.3558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.934826 | | 1 3 | 2 2 | 81 | | 0.215624 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.054892 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.088303 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.046974 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.054098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194929 Printed all double excitations greater than 0.044752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5338 % Double Excitation Contribution : 4.4662 % ||T1||/||T2|| : 4.6250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.216061 | | 1 3 | 2 2 | 81 | | 0.921131 | | 1 3 | 3 2 | 82 | | -0.204057 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.070397 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.058493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195483 Printed all double excitations greater than 0.042267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8036 % Double Excitation Contribution : 4.1964 % ||T1||/||T2|| : 4.7781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.202688 | | 1 3 | 3 2 | 82 | | 0.951603 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | 0.041018 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.041121 | | 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | 0.041018 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.052091 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.080924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195759 Printed all double excitations greater than 0.040970 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.2618188423 7.1244531111 2 0.4497204101 12.2375148660 3 0.5402566517 14.7011313210 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.108214128881514 @@ 3 2 -459.920312561087542 @@ 3 3 -459.829776319488474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7873 % Double Excitation Contribution (+/-): 0.1857 % / 1.0270 % ||T1||/||T2|| : 9.0255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.933800 | | 1 3 | 2 2 | 81 | | 0.276540 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.037596 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.022207 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.028979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8507 % Double Excitation Contribution (+/-): 0.2333 % / 0.9161 % ||T1||/||T2|| : 9.2740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.261930 | | 1 3 | 2 2 | 81 | | 0.906437 | | 1 3 | 3 2 | 82 | | -0.273671 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.023303 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.022311 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.028308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8613 % Double Excitation Contribution (+/-): 0.2151 % / 0.9236 % ||T1||/||T2|| : 9.3179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.261006 | | 1 3 | 3 2 | 82 | | 0.949242 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.025321 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.026852 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.029906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021342 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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 0.6022496601 16.3880468914 2 0.6040662153 16.4374778738 3 0.6398493546 17.4111866244 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.767783311070900 @@ 4 2 -459.765966755838349 @@ 4 3 -459.730183616578358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9568 % Double Excitation Contribution : 4.0432 % ||T1||/||T2|| : 4.8716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686069 | | 3 2 | 1 2 | 31 | | 0.686069 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.056363 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.045197 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.056362 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.045197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195915 Printed all double excitations greater than 0.040216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1338 % Double Excitation Contribution : 3.8662 % ||T1||/||T2|| : 4.9865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.681639 | | 3 2 | 1 2 | 31 | | 0.681639 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.042544 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.042544 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.042544 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.042544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196096 Printed all double excitations greater than 0.039325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0567 % Double Excitation Contribution : 3.9433 % ||T1||/||T2|| : 4.9355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.680127 | | 3 2 | 2 2 | 32 | | 0.680126 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009822 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009822 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010940 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010940 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009680 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009680 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.012421 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.018174 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.039071 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.016488 | | 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.009202 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.039071 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009202 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.012193 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.017856 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.012193 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.017856 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | 0.010723 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.039071 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.012193 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009202 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.017856 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.012421 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | -0.010723 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.018174 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.039071 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.012193 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.016488 | | 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.009202 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.017856 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.027393 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.013751 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.014014 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.009674 | | 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | -0.009141 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.027393 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.027393 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | -0.013751 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.013751 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.014014 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.014014 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.027393 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | -0.013751 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.014014 | | 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | 0.009674 | | 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | -0.009141 | | 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | 0.009674 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.009674 | | 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | -0.009141 | | 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | 0.009141 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.026415 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.026415 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.011947 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.013369 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.011822 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.010797 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.016341 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.008180 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011190 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.009669 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011384 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.009871 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.012806 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.011581 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.011297 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.009669 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.010763 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.011384 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | 0.008402 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.015096 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.008555 | | 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | 0.008519 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.016341 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | -0.008009 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.026415 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.009669 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011383 | | 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.008615 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.009871 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.013957 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.015365 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.028950 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.010797 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.010153 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | 0.008715 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.016341 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010578 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.023132 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.017671 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.013737 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.016341 | | 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.008615 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.009871 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.012806 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.013957 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.015365 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.026415 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.011947 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.013369 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.009871 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.011581 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011297 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.009669 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.010763 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.011384 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.011822 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.010797 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.016341 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.023132 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.017671 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.013737 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.016341 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011190 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.028950 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.010797 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.010153 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | -0.008715 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.016341 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010578 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | -0.008402 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.015096 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.008555 | | 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | -0.008519 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.008180 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.016341 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | 0.008009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.196017 Printed all double excitations greater than 0.007943 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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 0.5835060543 15.8780074326 2 0.6052459697 16.4695806233 3 0.6143747568 16.7179875573 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.786526916869036 @@ 4 2 -459.764787001466743 @@ 4 3 -459.755658214332925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0524 % Double Excitation Contribution (+/-): 0.1729 % / 0.7747 % ||T1||/||T2|| : 10.2242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686134 | | 3 2 | 1 2 | 31 | | 0.686134 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.019823 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.019823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8114 % Double Excitation Contribution (+/-): 0.1831 % / 1.0055 % ||T1||/||T2|| : 9.1177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.692917 | | 3 2 | 1 2 | 31 | | 0.692917 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.026811 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.026811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0905 % Double Excitation Contribution (+/-): 0.1414 % / 0.7682 % ||T1||/||T2|| : 10.4378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.683331 | | 3 2 | 2 2 | 32 | | 0.683331 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.019708 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.019708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019074 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3700329711754193 Iter. 1: Coupled cluster CC3 energy : -460.3783462417781607 Iter. 2: Coupled cluster CC3 energy : -460.3787103398335603 Iter. 3: Coupled cluster CC3 energy : -460.3788453467170143 Iter. 4: Coupled cluster CC3 energy : -460.3788529118614861 Iter. 5: Coupled cluster CC3 energy : -460.3788504827094243 Iter. 6: Coupled cluster CC3 energy : -460.3788504739051746 CC3 energy converged to within 0.10D-07 is -460.378850473905 Final 2-norm of the CC vector function: 1.70348189D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1052509305 Total RSTAR energy: -460.3700329712 Total CC3 energy: -460.3788504739 +--------------------------------------------+ ! 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: 22660 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= 0.620289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4537134758 12.3461717111 2 0.6002831327 16.3345349589 3 0.6184049004 16.8276533434 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.925136998108997 @@ 1 2 -459.778567341195469 @@ 1 3 -459.760445573456366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7452 % Double Excitation Contribution : 5.2548 % ||T1||/||T2|| : 4.2462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.939503 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.050305 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.073302 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.061866 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048194 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.049001 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.049001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.194674 Printed all double excitations greater than 0.045847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8748 % Double Excitation Contribution : 4.1252 % ||T1||/||T2|| : 4.8209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.686331 | | 3 3 | 1 2 | 136 | | -0.686331 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.055326 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.055326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195831 Printed all double excitations greater than 0.040621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4523 % Double Excitation Contribution : 5.5477 % ||T1||/||T2|| : 4.1262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.836190 | | 1 1 | 3 5 | 87 | | 0.200139 | | 2 2 | 2 2 | 117 | | -0.299647 | | 3 3 | 2 2 | 137 | | -0.299647 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.064668 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.060136 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.047654 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.047654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194373 Printed all double excitations greater than 0.047107 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= 0.618405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453715 12.346217 2 0.600284 16.334567 3 0.618407 16.827705 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.760443681148786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7452 % Double Excitation Contribution : 5.2548 % ||T1||/||T2|| : 4.2462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.939504 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.050305 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.073302 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.061866 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048194 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.049001 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.049001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.194674 Printed all double excitations greater than 0.045847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8748 % Double Excitation Contribution : 4.1252 % ||T1||/||T2|| : 4.8209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.686331 | | 3 3 | 1 2 | 136 | | -0.686331 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.055326 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.055326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195831 Printed all double excitations greater than 0.040621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4523 % Double Excitation Contribution : 5.5477 % ||T1||/||T2|| : 4.1262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.836191 | | 1 1 | 3 5 | 87 | | 0.200139 | | 2 2 | 2 2 | 117 | | -0.299648 | | 3 3 | 2 2 | 137 | | -0.299648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.064668 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.060136 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.047654 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.047654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194373 Printed all double excitations greater than 0.047107 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= 0.600284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453744 12.347005 2 0.600309 16.335242 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.778541347233784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7512 % Double Excitation Contribution : 5.2488 % ||T1||/||T2|| : 4.2488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.939538 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.050276 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.073236 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.061825 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048176 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.048966 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.048966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.194680 Printed all double excitations greater than 0.045821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8794 % Double Excitation Contribution : 4.1206 % ||T1||/||T2|| : 4.8237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.686347 | | 3 3 | 1 2 | 136 | | -0.686347 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.055289 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.055289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195836 Printed all double excitations greater than 0.040599 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453962 12.352935 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453962 12.352930 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 -459.924888648050057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8046 % Double Excitation Contribution : 5.1954 % ||T1||/||T2|| : 4.2717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.939824 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.050058 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.072541 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.061530 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.047912 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.048742 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.048742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.194735 Printed all double excitations greater than 0.045587 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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= 0.566925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3559900151 9.6869810750 2 0.5543445096 15.0844814364 3 0.5659853512 15.4012448482 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.022860458832668 @@ 1 2 -459.824505964270543 @@ 1 3 -459.812865122725441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0173 % Double Excitation Contribution (+/-): 0.1994 % / 0.7833 % ||T1||/||T2|| : 10.0379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.902219 | | 1 1 | 2 5 | 86 | | 0.340839 | | 1 1 | 4 5 | 88 | | 0.215917 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.026283 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021691 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1687 % Double Excitation Contribution (+/-): 0.2716 % / 0.5597 % ||T1||/||T2|| : 10.9224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.663709 | | 3 3 | 1 2 | 136 | | 0.663709 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.030288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9124 % Double Excitation Contribution (+/-): 0.2452 % / 0.8424 % ||T1||/||T2|| : 9.5367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.306663 | | 1 1 | 2 5 | 86 | | -0.755531 | | 2 2 | 2 2 | 117 | | 0.330007 | | 3 3 | 2 2 | 137 | | 0.330007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.022632 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.021784 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.021784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020857 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= 0.565985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355990 9.686977 2 0.554345 15.084482 3 0.565985 15.401243 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 -459.812865195181246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0173 % Double Excitation Contribution (+/-): 0.1994 % / 0.7833 % ||T1||/||T2|| : 10.0379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.902219 | | 1 1 | 2 5 | 86 | | 0.340839 | | 1 1 | 4 5 | 88 | | 0.215917 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.026283 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021691 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1687 % Double Excitation Contribution (+/-): 0.2716 % / 0.5597 % ||T1||/||T2|| : 10.9224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.663709 | | 3 3 | 1 2 | 136 | | 0.663709 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.030288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9124 % Double Excitation Contribution (+/-): 0.2452 % / 0.8424 % ||T1||/||T2|| : 9.5367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.306662 | | 1 1 | 2 5 | 86 | | -0.755532 | | 2 2 | 2 2 | 117 | | 0.330008 | | 3 3 | 2 2 | 137 | | 0.330008 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.022632 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.021784 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.021784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020857 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= 0.554345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355988 9.686922 2 0.554345 15.084486 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 -459.824505788374097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0173 % Double Excitation Contribution (+/-): 0.1994 % / 0.7833 % ||T1||/||T2|| : 10.0379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.902219 | | 1 1 | 2 5 | 86 | | 0.340838 | | 1 1 | 4 5 | 88 | | 0.215917 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.026283 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021691 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1687 % Double Excitation Contribution (+/-): 0.2716 % / 0.5597 % ||T1||/||T2|| : 10.9224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.663709 | | 3 3 | 1 2 | 136 | | 0.663709 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.030288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018235 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356145 9.691198 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.356145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356145 9.691198 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 -460.022705484447386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0274 % Double Excitation Contribution (+/-): 0.1973 % / 0.7753 % ||T1||/||T2|| : 10.0906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.902268 | | 1 1 | 2 5 | 86 | | 0.340836 | | 1 1 | 4 5 | 88 | | 0.215928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.026123 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021576 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019724 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.555265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2802959825 7.6272416721 2 0.4703766510 12.7995997734 3 0.5528976149 15.0451094284 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.098554491411676 @@ 2 2 -459.908473822918836 @@ 2 3 -459.825952858983271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9149 % Double Excitation Contribution : 6.0851 % ||T1||/||T2|| : 3.9286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.928463 | | 1 2 | 2 2 | 73 | | 0.218152 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.060459 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.059726 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.106120 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.053069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193819 Printed all double excitations greater than 0.049336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5982 % Double Excitation Contribution : 5.4018 % ||T1||/||T2|| : 4.1848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.216744 | | 1 2 | 2 2 | 73 | | 0.916381 | | 1 2 | 3 2 | 74 | | -0.203169 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.071590 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.079152 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.048729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194523 Printed all double excitations greater than 0.046484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9880 % Double Excitation Contribution : 5.0120 % ||T1||/||T2|| : 4.3534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.204056 | | 1 2 | 3 2 | 74 | | 0.947140 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.055313 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.088493 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.059050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194924 Printed all double excitations greater than 0.044775 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= 0.552898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280299 7.627320 2 0.470377 12.799619 3 0.552899 15.045152 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 -459.825951281701350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9149 % Double Excitation Contribution : 6.0851 % ||T1||/||T2|| : 3.9286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.928465 | | 1 2 | 2 2 | 73 | | 0.218144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.060460 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.059726 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.106120 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.053069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193819 Printed all double excitations greater than 0.049336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5982 % Double Excitation Contribution : 5.4018 % ||T1||/||T2|| : 4.1848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.216733 | | 1 2 | 2 2 | 73 | | 0.916384 | | 1 2 | 3 2 | 74 | | -0.203166 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.071591 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.079152 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.048729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194523 Printed all double excitations greater than 0.046484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9880 % Double Excitation Contribution : 5.0120 % ||T1||/||T2|| : 4.3534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.204047 | | 1 2 | 3 2 | 74 | | 0.947142 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.055313 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.088493 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.059050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194924 Printed all double excitations greater than 0.044775 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= 0.470377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280438 7.631097 2 0.470461 12.801903 Converged root to diff. -0.000084 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.908389187220791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9524 % Double Excitation Contribution : 6.0476 % ||T1||/||T2|| : 3.9415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.928715 | | 1 2 | 2 2 | 73 | | 0.217965 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.060181 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.059591 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.105465 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.052896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193858 Printed all double excitations greater than 0.049184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6323 % Double Excitation Contribution : 5.3677 % ||T1||/||T2|| : 4.1988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.216619 | | 1 2 | 2 2 | 73 | | 0.916594 | | 1 2 | 3 2 | 74 | | -0.203169 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.071098 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.078817 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.048460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194558 Printed all double excitations greater than 0.046337 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280740 7.639335 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280740 7.639326 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 -460.098110395559331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0269 % Double Excitation Contribution : 5.9731 % ||T1||/||T2|| : 3.9676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.929199 | | 1 2 | 2 2 | 73 | | 0.217644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.059654 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.059318 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.104161 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.052537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193935 Printed all double excitations greater than 0.048880 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.540257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2595969102 7.0639912618 2 0.4483349439 12.1998144138 3 0.5382918598 14.6476666134 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.119253563754796 @@ 2 2 -459.930515529984461 @@ 2 3 -459.840558614130600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5310 % Double Excitation Contribution (+/-): 0.2250 % / 1.2440 % ||T1||/||T2|| : 8.1899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.932145 | | 1 2 | 2 2 | 73 | | 0.277325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.032771 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.045326 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.025044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5783 % Double Excitation Contribution (+/-): 0.3049 % / 1.1168 % ||T1||/||T2|| : 8.3269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.261744 | | 1 2 | 2 2 | 73 | | 0.905959 | | 1 2 | 3 2 | 74 | | -0.271713 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.028053 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.034273 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.026121 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.024613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5863 % Double Excitation Contribution (+/-): 0.2659 % / 1.1478 % ||T1||/||T2|| : 8.3509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.261049 | | 1 2 | 3 2 | 74 | | 0.947891 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.036096 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.033051 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.030384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023780 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= 0.538292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259596 7.063976 2 0.448333 12.199760 3 0.538291 14.647645 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 -459.840559399239851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5310 % Double Excitation Contribution (+/-): 0.2250 % / 1.2440 % ||T1||/||T2|| : 8.1899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.932147 | | 1 2 | 2 2 | 73 | | 0.277317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.032771 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.045326 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.025044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5783 % Double Excitation Contribution (+/-): 0.3049 % / 1.1168 % ||T1||/||T2|| : 8.3269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.261733 | | 1 2 | 2 2 | 73 | | 0.905964 | | 1 2 | 3 2 | 74 | | -0.271706 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.028053 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.034273 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.026122 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.024613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5863 % Double Excitation Contribution (+/-): 0.2659 % / 1.1478 % ||T1||/||T2|| : 8.3509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.261039 | | 1 2 | 3 2 | 74 | | 0.947894 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.036096 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.033051 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.030384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023780 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= 0.448333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259715 7.067215 2 0.448400 12.201594 Converged root to diff. -0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.930450119276713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5406 % Double Excitation Contribution (+/-): 0.2234 % / 1.2360 % ||T1||/||T2|| : 8.2172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.932254 | | 1 2 | 2 2 | 73 | | 0.277166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.032601 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.045028 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.024962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5893 % Double Excitation Contribution (+/-): 0.3018 % / 1.1089 % ||T1||/||T2|| : 8.3598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.261634 | | 1 2 | 2 2 | 73 | | 0.906066 | | 1 2 | 3 2 | 74 | | -0.271669 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.027810 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.034044 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.026009 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.024474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.023755 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259952 7.073656 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259952 7.073656 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 -460.118898385764226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5587 % Double Excitation Contribution (+/-): 0.2207 % / 1.2206 % ||T1||/||T2|| : 8.2692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.932435 | | 1 2 | 2 2 | 73 | | 0.276920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.032302 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.044423 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.024790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024011 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.555265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2802959825 7.6272416721 2 0.4703766510 12.7995997734 3 0.5528976149 15.0451094284 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.098554491411733 @@ 3 2 -459.908473822918836 @@ 3 3 -459.825952858983271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9149 % Double Excitation Contribution : 6.0851 % ||T1||/||T2|| : 3.9286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.928463 | | 1 3 | 2 2 | 81 | | 0.218152 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.059726 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.106120 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.053069 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.060459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193819 Printed all double excitations greater than 0.049336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5982 % Double Excitation Contribution : 5.4018 % ||T1||/||T2|| : 4.1848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.216744 | | 1 3 | 2 2 | 81 | | 0.916381 | | 1 3 | 3 2 | 82 | | -0.203169 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.048729 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.079152 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.071590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194523 Printed all double excitations greater than 0.046484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9880 % Double Excitation Contribution : 5.0120 % ||T1||/||T2|| : 4.3534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.204056 | | 1 3 | 3 2 | 82 | | 0.947140 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.055313 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.059050 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.088493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194924 Printed all double excitations greater than 0.044775 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= 0.552898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280299 7.627320 2 0.470377 12.799619 3 0.552899 15.045152 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 -459.825951281701350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9149 % Double Excitation Contribution : 6.0851 % ||T1||/||T2|| : 3.9286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.928465 | | 1 3 | 2 2 | 81 | | 0.218144 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.059726 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.106120 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.053069 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.060460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193819 Printed all double excitations greater than 0.049336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5982 % Double Excitation Contribution : 5.4018 % ||T1||/||T2|| : 4.1848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.216733 | | 1 3 | 2 2 | 81 | | 0.916384 | | 1 3 | 3 2 | 82 | | -0.203166 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.048729 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.079152 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.071591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194523 Printed all double excitations greater than 0.046484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9880 % Double Excitation Contribution : 5.0120 % ||T1||/||T2|| : 4.3534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.204047 | | 1 3 | 3 2 | 82 | | 0.947142 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.055313 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.059050 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.088493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194924 Printed all double excitations greater than 0.044775 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= 0.470377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280438 7.631097 2 0.470461 12.801903 Converged root to diff. -0.000084 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.908389187220791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9524 % Double Excitation Contribution : 6.0476 % ||T1||/||T2|| : 3.9415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.928715 | | 1 3 | 2 2 | 81 | | 0.217965 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.059591 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.105465 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.052896 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.060181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193858 Printed all double excitations greater than 0.049184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6323 % Double Excitation Contribution : 5.3677 % ||T1||/||T2|| : 4.1988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.216619 | | 1 3 | 2 2 | 81 | | 0.916594 | | 1 3 | 3 2 | 82 | | -0.203169 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.048460 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.078817 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.071098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194558 Printed all double excitations greater than 0.046337 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280740 7.639335 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280740 7.639326 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 -460.098110395559331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0269 % Double Excitation Contribution : 5.9731 % ||T1||/||T2|| : 3.9676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.929199 | | 1 3 | 2 2 | 81 | | 0.217644 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.059318 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.104161 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.052537 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.059654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193935 Printed all double excitations greater than 0.048880 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.540257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2595969102 7.0639912618 2 0.4483349439 12.1998144138 3 0.5382918598 14.6476666134 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.119253563754853 @@ 3 2 -459.930515529984461 @@ 3 3 -459.840558614130600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5310 % Double Excitation Contribution (+/-): 0.2250 % / 1.2440 % ||T1||/||T2|| : 8.1899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.932145 | | 1 3 | 2 2 | 81 | | 0.277325 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.045326 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.025044 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.032771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5783 % Double Excitation Contribution (+/-): 0.3049 % / 1.1168 % ||T1||/||T2|| : 8.3269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.261744 | | 1 3 | 2 2 | 81 | | 0.905959 | | 1 3 | 3 2 | 82 | | -0.271713 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.024613 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.026121 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.028053 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.034273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5863 % Double Excitation Contribution (+/-): 0.2659 % / 1.1478 % ||T1||/||T2|| : 8.3509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.261049 | | 1 3 | 3 2 | 82 | | 0.947891 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.036096 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.030384 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.033051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023780 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= 0.538292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259596 7.063976 2 0.448333 12.199760 3 0.538291 14.647645 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 -459.840559399239851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5310 % Double Excitation Contribution (+/-): 0.2250 % / 1.2440 % ||T1||/||T2|| : 8.1899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.932147 | | 1 3 | 2 2 | 81 | | 0.277317 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.045326 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.025044 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.032771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5783 % Double Excitation Contribution (+/-): 0.3049 % / 1.1168 % ||T1||/||T2|| : 8.3269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.261733 | | 1 3 | 2 2 | 81 | | 0.905964 | | 1 3 | 3 2 | 82 | | -0.271706 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.024613 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.026122 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.028053 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.034273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5863 % Double Excitation Contribution (+/-): 0.2659 % / 1.1478 % ||T1||/||T2|| : 8.3509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.261039 | | 1 3 | 3 2 | 82 | | 0.947894 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.036096 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.030384 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.033051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023780 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= 0.448333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259715 7.067215 2 0.448400 12.201594 Converged root to diff. -0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.930450119276713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5406 % Double Excitation Contribution (+/-): 0.2234 % / 1.2360 % ||T1||/||T2|| : 8.2172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.932254 | | 1 3 | 2 2 | 81 | | 0.277166 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.045028 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.024962 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.032601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5893 % Double Excitation Contribution (+/-): 0.3018 % / 1.1089 % ||T1||/||T2|| : 8.3598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.261634 | | 1 3 | 2 2 | 81 | | 0.906066 | | 1 3 | 3 2 | 82 | | -0.271669 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.024474 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.026009 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.027810 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.034044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.023755 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259952 7.073656 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259952 7.073656 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 -460.118898385764226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5587 % Double Excitation Contribution (+/-): 0.2207 % / 1.2206 % ||T1||/||T2|| : 8.2692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.932435 | | 1 3 | 2 2 | 81 | | 0.276920 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.044423 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.024790 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.032302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024011 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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= 0.639849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6002596062 16.3338947698 2 0.6022490679 16.3880307776 3 0.6389205528 17.3859126427 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.778590867714854 @@ 4 2 -459.776601405971689 @@ 4 3 -459.739929921074520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1306 % Double Excitation Contribution : 4.8694 % ||T1||/||T2|| : 4.4200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.683665 | | 3 2 | 1 2 | 31 | | 0.683665 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.059855 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.050441 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.059855 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.050441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.044133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4695 % Double Excitation Contribution : 4.5305 % ||T1||/||T2|| : 4.5905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.679997 | | 3 2 | 1 2 | 31 | | 0.679997 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.047632 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.047632 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.047632 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.047632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195417 Printed all double excitations greater than 0.042570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4787 % Double Excitation Contribution : 4.5213 % ||T1||/||T2|| : 4.5954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.678617 | | 3 2 | 2 2 | 32 | | 0.678617 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009888 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009888 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.011220 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.011220 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009713 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009713 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.013748 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.019789 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.041164 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.016967 | | 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.009376 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.041164 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009376 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.013106 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.018137 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.013106 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018137 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | 0.010885 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.041164 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.013106 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009376 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018137 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.013748 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | -0.010885 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.019789 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.041164 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.013106 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.016967 | | 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.009376 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.018137 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.032757 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.016122 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.015893 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.010174 | | 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | -0.009418 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.032757 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.032757 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | -0.016122 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.016122 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.015893 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.015893 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.032757 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | -0.016122 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.015893 | | 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | 0.010174 | | 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | -0.009418 | | 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | 0.010174 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.010174 | | 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | -0.009418 | | 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | 0.009418 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.027973 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.027973 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.012460 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.017108 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.013711 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.012671 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.016426 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.008977 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011355 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.010409 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011490 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.010921 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.012816 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.014095 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.012962 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.010409 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.011284 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.011490 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | 0.009293 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.016600 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.008663 | | 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | 0.008687 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.016426 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.027973 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.010409 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011490 | | 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.009442 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.010921 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.015156 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.016643 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.031547 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.012671 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.011336 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | 0.008952 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.016426 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010687 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.025519 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.019197 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.014793 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.016426 | | 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.009442 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.010921 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.012816 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.015156 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.016643 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.027973 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.012460 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.017108 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.010921 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.014095 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.012962 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.010409 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.011284 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.011490 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.013711 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.012671 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.016426 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.025519 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.019197 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.014793 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.016426 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011355 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.031547 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.012671 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.011336 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | -0.008952 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.016426 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010687 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | -0.009293 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.016600 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.008663 | | 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | -0.008687 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.008977 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.016426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195426 Printed all double excitations greater than 0.008505 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= 0.638921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600260 16.333917 2 0.602250 16.388047 3 0.638921 17.385930 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 -459.739929268437209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1306 % Double Excitation Contribution : 4.8694 % ||T1||/||T2|| : 4.4200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.683665 | | 3 2 | 1 2 | 31 | | 0.683665 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.059855 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.050441 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.059855 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.050441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.044133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4695 % Double Excitation Contribution : 4.5305 % ||T1||/||T2|| : 4.5905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.679997 | | 3 2 | 1 2 | 31 | | 0.679997 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.047632 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.047632 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.047632 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.047632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195417 Printed all double excitations greater than 0.042570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4787 % Double Excitation Contribution : 4.5213 % ||T1||/||T2|| : 4.5954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.678617 | | 3 2 | 2 2 | 32 | | 0.678617 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009888 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009888 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.011220 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.011220 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009713 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009713 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.013748 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.019789 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.041164 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.016967 | | 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.009376 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.041164 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009376 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.013106 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.018137 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.013106 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018137 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | 0.010885 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.041164 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.013106 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009376 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018137 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.013748 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | -0.010885 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.019789 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.041164 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.013106 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.016967 | | 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.009376 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.018137 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.032757 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.016122 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.015893 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.010174 | | 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | -0.009418 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.032757 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.032757 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | -0.016122 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.016122 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.015893 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.015893 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.032757 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | -0.016122 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.015893 | | 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | 0.010174 | | 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | -0.009418 | | 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | 0.010174 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.010174 | | 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | -0.009418 | | 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | 0.009418 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.027973 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.027973 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.012460 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.017108 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.013711 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.012671 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.016426 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.008977 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011355 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.010409 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011490 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.010921 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.012816 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.014095 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.012962 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.010409 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.011284 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.011490 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | 0.009293 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.016600 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.008663 | | 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | 0.008687 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.016426 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.027973 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.010409 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011490 | | 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.009442 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.010921 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.015156 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.016643 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.031547 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.012671 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.011336 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | 0.008952 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.016426 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010687 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.025519 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.019197 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.014793 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.016426 | | 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.009442 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.010921 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.012816 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.015156 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.016643 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.027973 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.012460 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.017108 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.010921 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.014095 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.012962 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.010409 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.011284 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.011490 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.013711 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.012671 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.016426 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.025519 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.019197 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.014793 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.016426 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011355 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.031547 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.012671 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.011336 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | -0.008952 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.016426 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010687 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | -0.009293 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.016600 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.008663 | | 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | -0.008687 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.008977 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.016426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195426 Printed all double excitations greater than 0.008505 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= 0.602250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600305 16.335131 2 0.602288 16.389077 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.776562957089936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1460 % Double Excitation Contribution : 4.8540 % ||T1||/||T2|| : 4.4274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.683721 | | 3 2 | 1 2 | 31 | | 0.683721 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.059801 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.050374 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.059801 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.050374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195086 Printed all double excitations greater than 0.044064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4777 % Double Excitation Contribution : 4.5223 % ||T1||/||T2|| : 4.5949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.680027 | | 3 2 | 1 2 | 31 | | 0.680027 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.047568 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.047568 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.047568 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.047568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195425 Printed all double excitations greater than 0.042531 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600307 16.335177 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.778543750971949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1460 % Double Excitation Contribution : 4.8540 % ||T1||/||T2|| : 4.4274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.683721 | | 3 2 | 1 2 | 31 | | 0.683721 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.059801 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.050374 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.059801 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.050374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195086 Printed all double excitations greater than 0.044064 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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= 0.614375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5820785314 15.8391625577 2 0.6035826201 16.4243185775 3 0.6138522766 16.7037701475 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.796771942527187 @@ 4 2 -459.775267853822754 @@ 4 3 -459.764998197276327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8834 % Double Excitation Contribution (+/-): 0.2038 % / 0.9129 % ||T1||/||T2|| : 9.4104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687374 | | 3 2 | 1 2 | 31 | | 0.687374 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022418 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4720 % Double Excitation Contribution (+/-): 0.2263 % / 1.3018 % ||T1||/||T2|| : 8.0277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.692693 | | 3 2 | 1 2 | 31 | | 0.692693 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.026236 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028770 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9398 % Double Excitation Contribution (+/-): 0.1674 % / 0.8928 % ||T1||/||T2|| : 9.6604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.683614 | | 3 2 | 2 2 | 32 | | 0.683614 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.020807 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.020807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020593 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= 0.613852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582079 15.839162 2 0.603583 16.424316 3 0.613852 16.703771 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 -459.764998157404534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8834 % Double Excitation Contribution (+/-): 0.2038 % / 0.9129 % ||T1||/||T2|| : 9.4104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687374 | | 3 2 | 1 2 | 31 | | 0.687374 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022418 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4720 % Double Excitation Contribution (+/-): 0.2263 % / 1.3018 % ||T1||/||T2|| : 8.0277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.692693 | | 3 2 | 1 2 | 31 | | 0.692693 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.026236 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028770 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9398 % Double Excitation Contribution (+/-): 0.1674 % / 0.8928 % ||T1||/||T2|| : 9.6604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.683614 | | 3 2 | 2 2 | 32 | | 0.683614 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.020807 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.020807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020593 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= 0.603583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582078 15.839146 2 0.603581 16.424269 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.775269674317428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8834 % Double Excitation Contribution (+/-): 0.2038 % / 0.9129 % ||T1||/||T2|| : 9.4104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687374 | | 3 2 | 1 2 | 31 | | 0.687374 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022418 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4720 % Double Excitation Contribution (+/-): 0.2263 % / 1.3018 % ||T1||/||T2|| : 8.0277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.692693 | | 3 2 | 1 2 | 31 | | 0.692693 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.026236 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028770 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024723 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.582078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582108 15.839958 Converged root to diff. -0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.796742717158963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8851 % Double Excitation Contribution (+/-): 0.2034 % / 0.9115 % ||T1||/||T2|| : 9.4179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687381 | | 3 2 | 1 2 | 31 | | 0.687381 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022395 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021117 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.1052509305 Total MP2 energy: -460.3516095116 Total CC2 energy: -460.3525256966 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4596296 | 12.50716 | 100877.036 | 97.03 | | ^1A1 | 2 | 0.6076618 | 16.53532 | 133366.341 | 97.77 | | ^1A1 | 3 | 0.6259467 | 17.03288 | 137379.416 | 97.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3591119 | 9.77193 | 78815.954 | 99.39 | | ^3A1 | 2 | 0.5573742 | 15.16692 | 122329.491 | 99.48 | | ^3A1 | 3 | 0.5699836 | 15.51004 | 125096.929 | 99.31 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2878261 | 7.83215 | 63170.529 | 96.70 | | ^1B1 | 2 | 0.4759774 | 12.95200 | 104464.961 | 96.75 | | ^1B1 | 3 | 0.5599643 | 15.23740 | 122897.965 | 97.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2645305 | 7.19824 | 58057.742 | 99.11 | | ^3B1 | 2 | 0.4521107 | 12.30256 | 99226.824 | 99.06 | | ^3B1 | 3 | 0.5439121 | 14.80060 | 119374.914 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2878261 | 7.83215 | 63170.529 | 96.70 | | ^1B2 | 2 | 0.4759774 | 12.95200 | 104464.961 | 96.75 | | ^1B2 | 3 | 0.5599643 | 15.23740 | 122897.965 | 97.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2645305 | 7.19824 | 58057.742 | 99.11 | | ^3B2 | 2 | 0.4521107 | 12.30256 | 99226.824 | 99.06 | | ^3B2 | 3 | 0.5439121 | 14.80060 | 119374.914 | 99.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6076618 | 16.53532 | 133366.358 | 97.36 | | ^1A2 | 2 | 0.6099450 | 16.59745 | 133867.448 | 97.49 | | ^1A2 | 3 | 0.6473505 | 17.61530 | 142077.005 | 97.59 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5872395 | 15.97960 | 128884.181 | 99.31 | | ^3A2 | 2 | 0.6117797 | 16.64737 | 134270.116 | 99.20 | | ^3A2 | 3 | 0.6190793 | 16.84600 | 135872.191 | 99.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8928960985 2 ^1A1 -459.7448639299 3 ^1A1 -459.7265790166 1 ^3A1 -459.9934137824 2 ^3A1 -459.7951515180 3 ^3A1 -459.7825421424 1 ^1B1 -460.0646995840 2 ^1B1 -459.8765483099 3 ^1B1 -459.7925613618 1 ^3B1 -460.0879951579 2 ^3B1 -459.9004150154 3 ^3B1 -459.8086135648 1 ^1B2 -460.0646995840 2 ^1B2 -459.8765483099 3 ^1B2 -459.7925613618 1 ^3B2 -460.0879951579 2 ^3B2 -459.9004150154 3 ^3B2 -459.8086135648 1 ^1A2 -459.7448638545 2 ^1A2 -459.7425807169 3 ^1A2 -459.7051752264 1 ^3A2 -459.7652861558 2 ^3A2 -459.7407460289 3 ^3A2 -459.7334464382 Total SCF energy: -460.1052509305 Total RSTAR energy: -460.3525256966 Total CCSD energy: -460.3700329712 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4564109 | 12.41957 | 100170.611 | 95.63 | | ^1A1 | 2 | 0.6022497 | 16.38805 | 132178.521 | 96.56 | | ^1A1 | 3 | 0.6202888 | 16.87892 | 136137.650 | 95.41 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3562603 | 9.69434 | 78190.105 | 99.16 | | ^3A1 | 2 | 0.5551090 | 15.10529 | 121832.350 | 99.29 | | ^3A1 | 3 | 0.5669252 | 15.42682 | 124425.698 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2837019 | 7.71992 | 62265.361 | 94.99 | | ^1B1 | 2 | 0.4725019 | 12.85743 | 103702.187 | 95.53 | | ^1B1 | 3 | 0.5552648 | 15.10952 | 121866.535 | 95.80 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2618188 | 7.12445 | 57462.593 | 98.79 | | ^3B1 | 2 | 0.4497204 | 12.23751 | 98702.220 | 98.85 | | ^3B1 | 3 | 0.5402567 | 14.70113 | 118572.628 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2837019 | 7.71992 | 62265.361 | 94.99 | | ^1B2 | 2 | 0.4725019 | 12.85743 | 103702.187 | 95.53 | | ^1B2 | 3 | 0.5552648 | 15.10952 | 121866.535 | 95.80 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2618188 | 7.12445 | 57462.593 | 98.79 | | ^3B2 | 2 | 0.4497204 | 12.23751 | 98702.220 | 98.85 | | ^3B2 | 3 | 0.5402567 | 14.70113 | 118572.628 | 98.86 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6022497 | 16.38805 | 132178.521 | 95.96 | | ^1A2 | 2 | 0.6040662 | 16.43748 | 132577.209 | 96.13 | | ^1A2 | 3 | 0.6398494 | 17.41119 | 140430.700 | 96.06 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5835061 | 15.87801 | 128064.775 | 99.05 | | ^3A2 | 2 | 0.6052460 | 16.46958 | 132836.135 | 98.81 | | ^3A2 | 3 | 0.6143748 | 16.71799 | 134839.672 | 99.09 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9136220829 2 ^1A1 -459.7677833113 3 ^1A1 -459.7497441901 1 ^3A1 -460.0137726375 2 ^3A1 -459.8149239330 3 ^3A1 -459.8031077728 1 ^1B1 -460.0863311093 2 ^1B1 -459.8975310384 3 ^1B1 -459.8147681774 1 ^3B1 -460.1082141289 2 ^3B1 -459.9203125611 3 ^3B1 -459.8297763195 1 ^1B2 -460.0863311093 2 ^1B2 -459.8975310384 3 ^1B2 -459.8147681774 1 ^3B2 -460.1082141289 2 ^3B2 -459.9203125611 3 ^3B2 -459.8297763195 1 ^1A2 -459.7677833111 2 ^1A2 -459.7659667558 3 ^1A2 -459.7301836166 1 ^3A2 -459.7865269169 2 ^3A2 -459.7647870015 3 ^3A2 -459.7556582143 Total SCF energy: -460.1052509305 Total RSTAR energy: -460.3700329712 Total CC3 energy: -460.3788504739 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4539618 | 12.35293 | 99633.103 | 94.80 | | ^1A1 | 2 | 0.6003091 | 16.33524 | 131752.623 | 95.88 | | ^1A1 | 3 | 0.6184068 | 16.82770 | 135724.602 | 94.45 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3561450 | 9.69120 | 78164.790 | 99.03 | | ^3A1 | 2 | 0.5543447 | 15.08449 | 121664.594 | 99.17 | | ^3A1 | 3 | 0.5659853 | 15.40124 | 124219.409 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2807401 | 7.63933 | 61615.325 | 94.03 | | ^1B1 | 2 | 0.4704613 | 12.80190 | 103254.317 | 94.63 | | ^1B1 | 3 | 0.5528992 | 15.04515 | 121347.345 | 94.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2599521 | 7.07366 | 57052.888 | 98.56 | | ^3B1 | 2 | 0.4484004 | 12.20159 | 98412.502 | 98.59 | | ^3B1 | 3 | 0.5382911 | 14.64765 | 118141.234 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2807401 | 7.63933 | 61615.325 | 94.03 | | ^1B2 | 2 | 0.4704613 | 12.80190 | 103254.317 | 94.63 | | ^1B2 | 3 | 0.5528992 | 15.04515 | 121347.345 | 94.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2599521 | 7.07366 | 57052.888 | 98.56 | | ^3B2 | 2 | 0.4484004 | 12.20159 | 98412.502 | 98.59 | | ^3B2 | 3 | 0.5382911 | 14.64765 | 118141.234 | 98.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6003067 | 16.33518 | 131752.096 | 95.15 | | ^1A2 | 2 | 0.6022875 | 16.38908 | 132186.830 | 95.48 | | ^1A2 | 3 | 0.6389212 | 17.38593 | 140226.995 | 95.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5821078 | 15.83996 | 127757.884 | 98.89 | | ^3A2 | 2 | 0.6035808 | 16.42427 | 132470.672 | 98.47 | | ^3A2 | 3 | 0.6138523 | 16.70377 | 134725.010 | 98.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9248886481 2 ^1A1 -459.7785413472 3 ^1A1 -459.7604436811 1 ^3A1 -460.0227054844 2 ^3A1 -459.8245057884 3 ^3A1 -459.8128651952 1 ^1B1 -460.0981103956 2 ^1B1 -459.9083891872 3 ^1B1 -459.8259512817 1 ^3B1 -460.1188983858 2 ^3B1 -459.9304501193 3 ^3B1 -459.8405593992 1 ^1B2 -460.0981103956 2 ^1B2 -459.9083891872 3 ^1B2 -459.8259512817 1 ^3B2 -460.1188983858 2 ^3B2 -459.9304501193 3 ^3B2 -459.8405593992 1 ^1A2 -459.7785437510 2 ^1A2 -459.7765629571 3 ^1A2 -459.7399292684 1 ^3A2 -459.7967427172 2 ^3A2 -459.7752696743 3 ^3A2 -459.7649981574 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 4325.565 1095.988 Date and time (Linux) : Thu Jan 16 09:58:43 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 12 minutes 6 seconds Total wall time used in DALTON: 18 minutes 16 seconds Date and time (Linux) : Thu Jan 16 09:58:43 2020 Host name : nazare094.cluster