************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:41:22 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 0.60010898 Isotope 1 6 : 0.00000000 0.00000000 -0.79989102 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7998910159 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6001089841 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.763071 0.000000 1.000000 0.000000 IC 3.763071 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 134299.63 MHz ( 4.479754 cm-1) @ Nuclear repulsion energy : 34.285714285714 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C pz 7 6 C pz 10 7 C pz 13 8 C dxx 14 9 C dyy 17 10 C dzz 19 11 C dxx 20 12 C dyy 23 13 C dzz 25 14 C fxxz 28 15 C fyyz 33 16 C fzzz 35 17 O s 36 18 O s 37 19 O s 38 20 O s 39 21 O pz 42 22 O pz 45 23 O pz 48 24 O dxx 49 25 O dyy 52 26 O dzz 54 27 O dxx 55 28 O dyy 58 29 O dzz 60 30 O fxxz 63 31 O fyyz 68 32 O fzzz 70 Symmetry B1 ( 2) 33 C px 5 34 C px 8 35 C px 11 36 C dxz 16 37 C dxz 22 38 C fxxx 26 39 C fxyy 29 40 C fxzz 31 41 O px 40 42 O px 43 43 O px 46 44 O dxz 51 45 O dxz 57 46 O fxxx 61 47 O fxyy 64 48 O fxzz 66 Symmetry B2 ( 3) 49 C py 6 50 C py 9 51 C py 12 52 C dyz 18 53 C dyz 24 54 C fxxy 27 55 C fyyy 32 56 C fyzz 34 57 O py 41 58 O py 44 59 O py 47 60 O dyz 53 61 O dyz 59 62 O fxxy 62 63 O fyyy 67 64 O fyzz 69 Symmetry A2 ( 4) 65 C dxy 15 66 C dxy 21 67 C fxyz 30 68 O dxy 50 69 O dxy 56 70 O fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00152578 0.00387814 0.01293608 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.64 seconds Total CPU time used in HERMIT: 0.68 seconds Total wall time used in HERMIT: 0.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.701374 -11.407626 -1.708375 -0.779912 -0.355396 -0.052217 Huckel EWMO eigenvalues for symmetry : 2 -0.815192 -0.207908 Huckel EWMO eigenvalues for symmetry : 3 -0.815192 -0.207908 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:41:22 2019 Host name : nazare077.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -111.047414065 4.75D+00 -1.11D+02 5 1 1 0 Virial theorem: -V/T = 1.972877 @ MULPOP C 0.08; O -0.08; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -111.800310185 1.49D+00 -7.53D-01 5 1 1 0 Virial theorem: -V/T = 1.933909 @ MULPOP C -0.40; O 0.40; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -111.860710977 2.45D-01 -6.04D-02 5 1 1 0 Virial theorem: -V/T = 1.951851 @ MULPOP C -0.55; O 0.55; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -111.864769421 8.56D-02 -4.06D-03 5 1 1 0 Virial theorem: -V/T = 1.951128 @ MULPOP C -0.55; O 0.55; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -111.865186665 1.94D-02 -4.17D-04 5 1 1 0 Virial theorem: -V/T = 1.951590 @ MULPOP C -0.58; O 0.58; ----------------------------------------------------------------------------- @ 6 -111.865217339 2.61D-03 -3.07D-05 5 1 1 0 Virial theorem: -V/T = 1.951536 @ MULPOP C -0.58; O 0.58; ----------------------------------------------------------------------------- @ 7 -111.865218018 3.26D-04 -6.78D-07 5 1 1 0 Virial theorem: -V/T = 1.951551 @ MULPOP C -0.59; O 0.59; ----------------------------------------------------------------------------- @ 8 -111.865218029 4.51D-05 -1.10D-08 5 1 1 0 Virial theorem: -V/T = 1.951550 @ MULPOP C -0.59; O 0.59; ----------------------------------------------------------------------------- @ 9 -111.865218029 5.45D-06 -2.26D-10 5 1 1 0 Virial theorem: -V/T = 1.951550 @ MULPOP C -0.59; O 0.59; ----------------------------------------------------------------------------- @ 10 -111.865218029 7.70D-07 -3.33D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -111.865218028842 7.70D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.63363808 -11.24175243 -1.73404788 -0.81751790 -0.49007482 0.26565918 0.36055454 0.67565768 0.82581691 1.01397553 1.28161613 1.31542682 1.89411514 2.18300367 2.69630200 2.82512318 3.22848849 3.28042889 3.49353562 3.62104038 4.03565488 6.50564459 6.56391795 6.73020184 6.85486554 2 B1 -0.88457008 0.24856306 0.48231977 0.80029976 1.25667896 1.64880145 2.52125624 2.94250561 3.37589981 3.74368360 4.01660075 5.08912073 5.67731030 6.92729593 8.05076799 8.82545599 3 B2 -0.88457008 0.24856306 0.48231977 0.80029976 1.25667896 1.64880145 2.52125624 2.94250561 3.37589981 3.74368360 4.01660075 5.08912073 5.67731030 6.92729593 8.05076799 8.82545599 4 A2 0.82581691 1.89411514 3.22848849 3.49353562 6.73020184 6.85486554 E(LUMO) : 0.24856306 au (symmetry 3) - E(HOMO) : -0.49007482 au (symmetry 1) ------------------------------------------ gap : 0.73863788 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.386 0.077 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -111.865218028842 @ Nuclear repulsion: 34.285714285714 @ Electronic energy: -146.150932314556 @ Final gradient norm: 0.000000770378 Date and time (Linux) : Wed Oct 9 14:41:22 2019 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0005 0.9905 -0.0847 0.0399 0.0185 0.1174 -0.0209 2 C :s -0.0016 -0.0106 0.5500 -0.3111 0.6580 0.2822 0.2124 3 C :s -0.0011 0.0089 -0.0351 0.0353 -0.0148 -0.3415 0.5471 4 C :s 0.0022 0.0008 -0.1730 0.1614 0.2874 3.6876 -2.2761 5 C :pz 0.0008 0.0458 0.6471 -0.5199 -0.7423 0.1765 -0.3318 6 C :pz -0.0075 -0.0516 -0.2190 0.2214 0.1811 0.1661 -0.5043 7 C :pz 0.0001 -0.0160 -0.2062 0.1858 0.1148 1.6302 1.5895 8 C :dxx 0.0003 -0.0012 -0.0076 0.0068 0.0052 -0.0499 0.0934 9 C :dyy 0.0003 -0.0012 -0.0076 0.0068 0.0052 -0.0499 0.0934 10 C :dzz -0.0007 0.0039 0.0315 -0.0200 -0.0138 -0.0392 0.0655 11 C :dxx -0.0005 -0.0014 -0.0070 0.0072 0.0001 -0.2971 0.5483 12 C :dyy -0.0005 -0.0014 -0.0070 0.0072 0.0001 -0.2971 0.5483 13 C :dzz -0.0017 -0.0040 0.0035 0.0161 -0.0069 -0.1790 0.6847 14 C :fxxz 0.0009 0.0029 0.0038 -0.0056 -0.0065 -0.0089 0.0341 15 C :fyyz 0.0009 0.0029 0.0038 -0.0056 -0.0065 -0.0089 0.0341 16 C :fzzz 0.0003 0.0034 0.0085 -0.0084 -0.0080 0.0082 0.0511 17 O :s 0.9947 -0.0161 -0.0712 0.0391 0.0141 -0.0208 0.0493 18 O :s -0.0106 -0.0162 0.7048 0.4741 -0.1832 -0.3126 0.0502 19 O :s 0.0102 0.0032 -0.0259 0.0051 0.0044 0.2375 0.0572 20 O :s 0.0006 0.0254 -0.2361 0.1391 -0.0684 -3.6041 -1.4135 21 O :pz -0.0130 -0.0171 -0.4585 0.9707 0.1305 -0.1400 0.1297 22 O :pz 0.0101 0.0084 0.1639 -0.1306 -0.0444 0.0085 -0.2874 23 O :pz 0.0038 0.0008 0.1816 -0.1488 -0.0533 0.1665 -0.1979 24 O :dxx 0.0004 0.0001 -0.0007 0.0040 0.0022 0.0232 0.0045 25 O :dyy 0.0004 0.0001 -0.0007 0.0040 0.0022 0.0232 0.0045 26 O :dzz 0.0023 0.0037 0.0182 -0.0147 -0.0096 0.0202 -0.0009 27 O :dxx 0.0026 0.0016 -0.0091 0.0089 0.0045 0.2083 0.0463 28 O :dyy 0.0026 0.0016 -0.0091 0.0089 0.0045 0.2083 0.0463 29 O :dzz 0.0019 0.0003 -0.0055 0.0076 -0.0002 0.2054 0.1388 30 O :fxxz -0.0002 0.0015 -0.0012 -0.0009 -0.0032 0.0041 0.0117 31 O :fyyz -0.0002 0.0015 -0.0012 -0.0009 -0.0032 0.0041 0.0117 Orbital 8 9 10 11 12 13 14 1 C :s 0.2818 0.0000 0.1592 -0.4446 -0.1529 0.0000 -0.3836 2 C :s 1.2783 0.0000 0.7859 -2.3897 -0.1967 0.0000 -1.1502 3 C :s 0.5976 0.0000 -0.9827 0.9283 -2.0897 0.0000 -3.9953 4 C :s -1.6931 0.0000 3.0706 -2.2487 0.5181 0.0000 0.4690 5 C :pz 0.4348 0.0000 0.1517 0.0597 -1.0468 0.0000 0.5409 6 C :pz -1.0437 0.0000 -0.7593 0.8327 0.4596 0.0000 -2.4717 7 C :pz -0.6746 0.0000 1.8367 0.1544 -0.9776 0.0000 -0.3742 8 C :dxx 0.0274 0.0097 -0.0866 0.1863 -0.1660 0.0144 -0.1438 9 C :dyy 0.0274 -0.0097 -0.0866 0.1863 -0.1660 -0.0144 -0.1438 10 C :dzz -0.0213 -0.0000 -0.0110 0.1349 -0.2768 -0.0000 -0.2337 11 C :dxx 0.4006 -0.5022 -0.7269 0.6374 -1.7820 -0.3567 -1.4613 12 C :dyy 0.4006 0.5022 -0.7269 0.6374 -1.7820 0.3567 -1.4613 13 C :dzz 0.1232 0.0000 0.4231 1.7782 -1.0386 0.0000 -0.5344 14 C :fxxz 0.0590 -0.0294 0.0359 0.0295 -0.0056 -0.0185 0.1722 15 C :fyyz 0.0590 0.0294 0.0359 0.0295 -0.0056 0.0185 0.1722 16 C :fzzz 0.0080 -0.0000 0.1435 0.0534 -0.0239 -0.0000 0.3236 17 O :s 0.1310 -0.0000 -0.0490 -0.2592 -0.3734 -0.0000 -0.2844 18 O :s 0.3028 -0.0000 0.2311 -0.9689 -1.4786 -0.0000 -1.1999 19 O :s -0.0008 0.0000 0.3564 -0.8439 -1.1331 0.0000 -1.0373 20 O :s -0.2264 -0.0000 -4.7975 2.8524 12.1502 -0.0000 10.4446 21 O :pz -0.1953 -0.0000 -0.0018 -0.2233 -0.3026 -0.0000 -0.5485 22 O :pz -0.8992 0.0000 -0.1917 -0.0941 0.1889 0.0000 0.3374 23 O :pz 2.4441 0.0000 -0.8593 -0.6393 -2.8826 0.0000 -4.0013 24 O :dxx -0.0206 -0.0130 0.0362 -0.0569 -0.0781 -0.0046 -0.0934 25 O :dyy -0.0206 0.0130 0.0362 -0.0569 -0.0781 0.0046 -0.0934 26 O :dzz 0.0089 -0.0000 0.0556 -0.0383 -0.0566 -0.0000 0.0075 27 O :dxx -0.0164 -0.0009 0.3186 -0.6681 -0.9212 0.6056 -1.1150 28 O :dyy -0.0164 0.0009 0.3186 -0.6681 -0.9212 -0.6056 -1.1150 29 O :dzz -0.1750 0.0000 0.6168 -0.5864 -0.9604 0.0000 0.5970 30 O :fxxz 0.0605 -0.0039 0.0195 0.0093 -0.0149 -0.0171 -0.0374 31 O :fyyz 0.0605 0.0039 0.0195 0.0093 -0.0149 0.0171 -0.0374 32 O :fzzz 0.0790 -0.0000 -0.0143 -0.0280 -0.0341 0.0000 -0.1748 Orbital 15 1 C :s -0.5271 2 C :s -2.0667 3 C :s 0.0823 4 C :s 0.6583 5 C :pz -0.3767 6 C :pz 0.6093 7 C :pz -0.4025 8 C :dxx -0.2053 9 C :dyy -0.2053 10 C :dzz 0.3909 11 C :dxx 0.0201 12 C :dyy 0.0201 13 C :dzz -0.8092 14 C :fxxz -0.3234 15 C :fyyz -0.3234 16 C :fzzz -0.2467 17 O :s 0.0525 18 O :s 0.3629 19 O :s 0.2944 20 O :s 1.2985 21 O :pz -1.6003 22 O :pz 2.1888 23 O :pz -0.0768 24 O :dxx 0.0341 25 O :dyy 0.0341 26 O :dzz -0.0188 27 O :dxx 0.3222 28 O :dyy 0.3222 29 O :dzz 0.1720 30 O :fxxz -0.1454 31 O :fyyz -0.1454 32 O :fzzz -0.1327 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.6746 -0.2933 -0.3607 0.1656 -0.3201 -2.8724 2.8415 2 C :px -0.1471 0.4346 -2.0157 -0.4367 -1.5018 7.0957 -2.1928 3 C :px -0.1912 -1.4161 0.2819 -1.6596 -0.3900 0.6488 -0.0169 4 C :dxz 0.0572 0.0385 -0.1235 -0.1475 -0.1245 0.4550 -0.1418 5 C :dxz 0.0433 -0.1172 -0.2365 -1.1251 -2.0528 1.0827 1.0943 6 C :fxxx 0.0006 -0.0419 0.1192 0.0030 0.0454 -0.4446 0.2485 7 C :fxyy 0.0006 -0.0419 0.1192 0.0030 0.0454 -0.4446 0.2485 8 C :fxzz 0.0160 -0.0461 0.0600 -0.1288 -0.1285 -0.1912 0.3843 9 O :px 0.8443 0.4113 0.1685 -0.4907 0.0367 -0.0329 -0.8354 10 O :px -0.0915 -0.0938 0.0940 -0.1724 2.1568 -1.0845 0.4532 11 O :px -0.1419 0.6490 1.3918 2.8456 1.2422 -1.5844 -1.3935 12 O :dxz -0.0277 0.0043 0.0149 0.0102 -0.0026 0.0962 -0.0131 13 O :dxz -0.0141 -0.0238 -0.1841 -0.4041 -0.2797 1.1471 1.4376 14 O :fxxx 0.0014 0.0100 0.0087 0.0361 -0.0973 0.0283 -0.0854 15 O :fxyy 0.0014 0.0100 0.0087 0.0361 -0.0973 0.0283 -0.0854 16 O :fxzz 0.0082 0.0056 0.0470 0.0606 -0.0720 -0.1533 -0.0402 Orbital 8 9 10 11 1 C :px -0.0000 -0.0762 -0.1657 0.0106 2 C :px 0.0000 -0.1519 -5.8875 2.4337 3 C :px 0.0000 -0.2953 0.4354 -0.3164 4 C :dxz -0.0000 0.3203 -0.6448 -0.0506 5 C :dxz 0.0000 -1.2793 -0.6143 0.7551 6 C :fxxx -0.2018 0.0385 0.8873 -0.1376 7 C :fxyy 0.6053 0.0385 0.8873 -0.1376 8 C :fxzz -0.0000 -0.9304 0.3244 -0.3789 9 O :px 0.0000 -1.0600 0.5397 4.1380 10 O :px -0.0000 2.8831 0.3620 -6.6822 11 O :px -0.0000 0.8221 0.6181 -1.2100 12 O :dxz 0.0000 -0.1001 -0.0070 0.0269 13 O :dxz 0.0000 -0.0329 -0.5904 0.6663 14 O :fxxx -0.0074 -0.0932 0.0383 0.4039 15 O :fxyy 0.0222 -0.0932 0.0383 0.4039 16 O :fxzz 0.0000 -0.0800 0.1924 0.4889 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.6746 -0.2933 -0.3607 0.1656 -0.3201 -2.8724 2.8415 2 C :py -0.1471 0.4346 -2.0157 -0.4367 -1.5018 7.0957 -2.1928 3 C :py -0.1912 -1.4161 0.2819 -1.6596 -0.3900 0.6488 -0.0169 4 C :dyz 0.0572 0.0385 -0.1235 -0.1475 -0.1245 0.4550 -0.1418 5 C :dyz 0.0433 -0.1172 -0.2365 -1.1251 -2.0528 1.0827 1.0943 6 C :fxxy 0.0006 -0.0419 0.1192 0.0030 0.0454 -0.4446 0.2485 7 C :fyyy 0.0006 -0.0419 0.1192 0.0030 0.0454 -0.4446 0.2485 8 C :fyzz 0.0160 -0.0461 0.0600 -0.1288 -0.1285 -0.1912 0.3843 9 O :py 0.8443 0.4113 0.1685 -0.4907 0.0367 -0.0329 -0.8354 10 O :py -0.0915 -0.0938 0.0940 -0.1724 2.1568 -1.0845 0.4532 11 O :py -0.1419 0.6490 1.3918 2.8456 1.2422 -1.5844 -1.3935 12 O :dyz -0.0277 0.0043 0.0149 0.0102 -0.0026 0.0962 -0.0131 13 O :dyz -0.0141 -0.0238 -0.1841 -0.4041 -0.2797 1.1471 1.4376 14 O :fxxy 0.0014 0.0100 0.0087 0.0361 -0.0973 0.0283 -0.0854 15 O :fyyy 0.0014 0.0100 0.0087 0.0361 -0.0973 0.0283 -0.0854 16 O :fyzz 0.0082 0.0056 0.0470 0.0606 -0.0720 -0.1533 -0.0402 Orbital 8 9 10 11 1 C :py -0.0000 -0.0762 -0.1657 0.0106 2 C :py 0.0000 -0.1519 -5.8875 2.4337 3 C :py 0.0000 -0.2953 0.4354 -0.3164 4 C :dyz -0.0000 0.3203 -0.6448 -0.0506 5 C :dyz -0.0000 -1.2793 -0.6143 0.7551 6 C :fxxy 0.6053 0.0385 0.8873 -0.1376 7 C :fyyy -0.2018 0.0385 0.8873 -0.1376 8 C :fyzz -0.0000 -0.9304 0.3244 -0.3789 9 O :py -0.0000 -1.0600 0.5397 4.1380 10 O :py 0.0000 2.8831 0.3620 -6.6822 11 O :py -0.0000 0.8221 0.6181 -1.2100 12 O :dyz 0.0000 -0.1001 -0.0070 0.0269 13 O :dyz -0.0000 -0.0329 -0.5904 0.6663 14 O :fxxy 0.0222 -0.0932 0.0383 0.4039 15 O :fyyy -0.0074 -0.0932 0.0383 0.4039 16 O :fyzz -0.0000 -0.0800 0.1924 0.4889 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0193 0.0287 0.9540 -0.6501 0.0666 0.9101 2 C :dxy 1.0043 -0.7133 -0.6256 -0.2397 -0.2552 0.2175 3 C :fxyz 0.0588 -0.0369 -0.5995 -1.2819 0.0078 0.8917 4 O :dxy 0.0260 -0.0092 0.0395 -0.0502 -1.1834 -0.0998 5 O :dxy 0.0018 1.2112 0.2516 1.1500 0.7136 -0.9092 6 O :fxyz 0.0077 -0.0342 -0.1308 -0.0613 -0.1070 1.3868 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 14:41:22 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -112.2123315112485784 Iter. 1: Coupled cluster CC2 energy : -112.2123051324501120 Iter. 2: Coupled cluster CC2 energy : -112.2138320979503163 Iter. 3: Coupled cluster CC2 energy : -112.2139743434983501 Iter. 4: Coupled cluster CC2 energy : -112.2139279472122553 Iter. 5: Coupled cluster CC2 energy : -112.2139288563680282 Iter. 6: Coupled cluster CC2 energy : -112.2139298320600318 Iter. 7: Coupled cluster CC2 energy : -112.2139297782124316 Iter. 8: Coupled cluster CC2 energy : -112.2139297473525232 Iter. 9: Coupled cluster CC2 energy : -112.2139297500280861 CC2 energy converged to within 0.10D-07 is -112.213929750028 Final 2-norm of the CC vector function: 2.13981106D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.8652180288 Total MP2 energy: -112.2123315112 Total CC2 energy: -112.2139297500 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4848652328 13.1938541410 2 0.5750314170 15.6474008217 3 0.7137792416 19.4229211835 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.729064517183787 @@ 1 2 -111.638898332995879 @@ 1 3 -111.500150508458219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9657 % Double Excitation Contribution : 3.0343 % ||T1||/||T2|| : 5.6530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.976975 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.063806 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.072029 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060168 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196942 Printed all double excitations greater than 0.034838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0087 % Double Excitation Contribution : 1.9913 % ||T1||/||T2|| : 7.0156 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 | 110 | | 0.974180 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.030149 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.085827 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | -0.033210 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | -0.033210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197999 Printed all double excitations greater than 0.028223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9243 % Double Excitation Contribution : 4.0757 % ||T1||/||T2|| : 4.8514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.954318 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.061807 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.053905 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.062350 | | 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.057532 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.062350 | | 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.057532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195882 Printed all double excitations greater than 0.040377 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4555555739 12.3962977492 2 0.5037419666 13.7075161959 3 0.6796999248 18.4955758003 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.758374176171046 @@ 1 2 -111.710187783424601 @@ 1 3 -111.534229825259914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2951 % Double Excitation Contribution (+/-): 0.1757 % / 0.5292 % ||T1||/||T2|| : 11.8682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.934057 | | 1 1 | 2 5 | 110 | | -0.315047 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.028232 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.017919 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (+) 9425 | -0.018136 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.026784 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (+) 11585 | -0.018136 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.026784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.016792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5164 % Double Excitation Contribution (+/-): 0.1015 % / 0.3821 % ||T1||/||T2|| : 14.3448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.319769 | | 1 1 | 2 5 | 110 | | 0.935898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.032015 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.015796 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | -0.015703 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | -0.015703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7916 % Double Excitation Contribution (+/-): 0.4280 % / 0.7804 % ||T1||/||T2|| : 9.0419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.923202 | | 2 2 | 1 1 | 136 | | -0.199806 | | 3 3 | 1 1 | 151 | | -0.199806 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.025105 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.026155 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.027555 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (+) 9535 | -0.022678 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.026795 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.026155 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.027555 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (+) 11710 | -0.022678 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.026795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021985 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4464608541 12.1488178358 2 0.6190078683 16.8440609334 3 0.6789543659 18.4752881123 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.767468895920132 @@ 2 2 -111.594921881726023 @@ 2 3 -111.534975384100889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8318 % Double Excitation Contribution : 3.1682 % ||T1||/||T2|| : 5.5284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.972417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.068203 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.085378 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.043783 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.037332 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.044609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6844 % Double Excitation Contribution : 2.3156 % ||T1||/||T2|| : 6.4950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.963285 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.036459 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.043405 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.036477 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.034966 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.050301 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.038443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197671 Printed all double excitations greater than 0.030434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8094 % Double Excitation Contribution : 4.1906 % ||T1||/||T2|| : 4.7815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.933703 | | 2 1 | 2 4 | 47 | | 0.203311 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.052193 | | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.042588 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.075998 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.055756 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.064033 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.054202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195765 Printed all double excitations greater than 0.040942 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3730556110 10.1513595613 2 0.5705491893 15.5254332012 3 0.6494455666 17.6723128353 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.840874139077783 @@ 2 2 -111.643380560709716 @@ 2 3 -111.564484183459882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4976 % Double Excitation Contribution (+/-): 0.1080 % / 0.3944 % ||T1||/||T2|| : 14.0734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.915215 | | 2 1 | 2 5 | 62 | | 0.341064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016896 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024896 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018460 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.016217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3606 % Double Excitation Contribution (+/-): 0.1494 % / 0.4900 % ||T1||/||T2|| : 12.4657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.366777 | | 2 1 | 2 5 | 62 | | 0.902612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023680 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021844 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.017188 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.018031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.015993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6905 % Double Excitation Contribution (+/-): 0.3951 % / 0.9144 % ||T1||/||T2|| : 8.6813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.903349 | | 2 1 | 2 4 | 47 | | 0.342869 | | 2 1 | 3 4 | 48 | | -0.199410 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.025741 | | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.026126 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (+) 7563 | -0.023119 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.024776 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.024536 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029637 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.025306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022887 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4464608541 12.1488178358 2 0.6190078683 16.8440609334 3 0.6789543659 18.4752881123 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.767468895920132 @@ 3 2 -111.594921881726023 @@ 3 3 -111.534975384100889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8318 % Double Excitation Contribution : 3.1682 % ||T1||/||T2|| : 5.5284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.972417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.068203 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.085378 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.044609 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.037332 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.043783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6844 % Double Excitation Contribution : 2.3156 % ||T1||/||T2|| : 6.4950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.963285 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.036459 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.043405 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.036477 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.034966 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.038443 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.050301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197671 Printed all double excitations greater than 0.030434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8094 % Double Excitation Contribution : 4.1906 % ||T1||/||T2|| : 4.7815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.933703 | | 3 1 | 2 4 | 47 | | 0.203311 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.052193 | | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.042588 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.064033 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.054202 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.075998 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.055756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195765 Printed all double excitations greater than 0.040942 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3730556110 10.1513595613 2 0.5705491893 15.5254332012 3 0.6494455666 17.6723128353 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.840874139077783 @@ 3 2 -111.643380560709730 @@ 3 3 -111.564484183459882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4976 % Double Excitation Contribution (+/-): 0.1080 % / 0.3944 % ||T1||/||T2|| : 14.0734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.915215 | | 3 1 | 2 5 | 62 | | 0.341064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016896 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024896 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.016217 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.018460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3606 % Double Excitation Contribution (+/-): 0.1494 % / 0.4900 % ||T1||/||T2|| : 12.4657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.366777 | | 3 1 | 2 5 | 62 | | 0.902612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.018031 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023680 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021844 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.017188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.015993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6905 % Double Excitation Contribution (+/-): 0.3951 % / 0.9144 % ||T1||/||T2|| : 8.6813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.903349 | | 3 1 | 2 4 | 47 | | 0.342869 | | 3 1 | 3 4 | 48 | | -0.199410 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.025741 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029637 | | 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.025306 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.026126 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (+) 7578 | -0.023119 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.024776 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.024536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022887 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7645938254 20.8056563488 2 0.7684132891 20.9095892416 3 0.9231422280 25.1199778459 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.449335924582769 @@ 4 2 -111.445516460932652 @@ 4 3 -111.290787522050351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2110 % Double Excitation Contribution : 2.7890 % ||T1||/||T2|| : 5.9038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.645432 | | 2 3 | 2 1 | 47 | | -0.219389 | | 3 2 | 1 1 | 31 | | 0.645432 | | 3 2 | 2 1 | 32 | | 0.219389 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.033871 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.033871 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.033871 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.033871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197191 Printed all double excitations greater than 0.033401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8560 % Double Excitation Contribution : 3.1440 % ||T1||/||T2|| : 5.5504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.652784 | | 2 3 | 2 1 | 47 | | 0.201701 | | 3 2 | 1 1 | 31 | | 0.652784 | | 3 2 | 2 1 | 32 | | 0.201701 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.036346 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.036346 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.039861 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.039861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196831 Printed all double excitations greater than 0.035463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8135 % Double Excitation Contribution : 3.1865 % ||T1||/||T2|| : 5.5120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.303215 | | 3 2 | 2 1 | 32 | | 0.303215 | | 4 1 | 1 5 | 25 | | 0.870986 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.070049 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.048427 | | 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | 0.037148 | | 2 1 3 1 | 8 14 1 3 | 53 68 | 15737 | 0.044808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196788 Printed all double excitations greater than 0.035701 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7384503218 20.0942554266 2 0.7642968396 20.7975749520 3 0.8961398610 24.3852060645 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.475479428223110 @@ 4 2 -111.449632910456316 @@ 4 3 -111.317789888993758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1932 % Double Excitation Contribution (+/-): 0.2290 % / 0.5778 % ||T1||/||T2|| : 11.0880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.626337 | | 2 3 | 2 1 | 47 | | 0.249690 | | 3 2 | 1 1 | 31 | | 0.626337 | | 3 2 | 2 1 | 32 | | 0.249690 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.004872 | | 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.003705 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.004872 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.004470 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.003814 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.004470 | | 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.003705 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.003814 | | 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.004474 | | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.003638 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.003700 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.004672 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.005221 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005676 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.006355 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.005221 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.006355 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005676 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.003638 | | 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004474 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.003700 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.004672 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.005742 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.005424 | | 4 1 1 1 | 1 4 1 4 | 1 85 | (+) 16705 | -0.004179 | | 4 1 1 1 | 1 4 1 4 | 1 85 | (-) 16705 | 0.004065 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.010271 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.014179 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.004880 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.006544 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.006247 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.005819 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | 0.005949 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.005854 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004397 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.013400 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | -0.003890 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.011550 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.011791 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.007105 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.004050 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.004879 | | 4 1 1 1 | 4 5 2 4 | 10 86 | (+) 16774 | 0.003669 | | 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | 0.003687 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.008395 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.008482 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.010478 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.012165 | | 4 1 1 1 | 4 18 3 5 | 16 126 | (+) 19180 | -0.004179 | | 4 1 1 1 | 4 18 3 5 | 16 126 | (-) 19180 | 0.004065 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.013400 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.011791 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.004050 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.004879 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.015124 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.013876 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004094 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.004753 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.004526 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.004337 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.004485 | | 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004515 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.007105 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.003687 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.004337 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.004485 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.005742 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005424 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.010271 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.014179 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.004880 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.006544 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.006247 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.005819 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | 0.005949 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.005854 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004397 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.011550 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.008395 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.008482 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.010478 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.012165 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.015124 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.013876 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004094 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.004753 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.004526 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.004151 | | 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004515 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | 0.003890 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.004151 | | 2 3 3 3 | 1 1 1 1 | 46 151 | (+) 20710 | -0.003669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.003593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9766 % Double Excitation Contribution (+/-): 0.2720 % / 0.7514 % ||T1||/||T2|| : 9.8341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.651103 | | 2 3 | 2 1 | 47 | | 0.221469 | | 3 2 | 1 1 | 31 | | -0.651103 | | 3 2 | 2 1 | 32 | | -0.221469 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 3271 | 0.006220 | | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | 0.005869 | | 3 2 1 1 | 1 1 5 3 | 61 31 | (-) 3301 | -0.005371 | | 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | 0.004228 | | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | 0.007598 | | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4907 | 0.005365 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005869 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 5014 | 0.005365 | | 3 2 1 1 | 1 1 3 5 | 31 61 | (+) 6511 | -0.007424 | | 3 2 1 1 | 1 1 3 5 | 31 61 | (-) 6511 | -0.005371 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.017182 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.010061 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | 0.006481 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.010061 | | 3 2 1 1 | 2 2 5 5 | 62 62 | (-) 6650 | -0.004284 | | 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.004228 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.006481 | | 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | -0.004775 | | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | 0.004409 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | 0.004968 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | 0.004775 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.004968 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.004775 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.004968 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.004409 | | 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004775 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.004968 | | 4 1 2 2 | 4 10 1 1 | 79 85 | (-) 9151 | -0.005904 | | 4 1 2 2 | 4 14 1 1 | 79 89 | (+) 9583 | 0.004099 | | 1 1 3 2 | 22 1 1 1 | 103 76 | (-) 8203 | 0.005904 | | 1 1 3 2 | 23 1 1 1 | 104 76 | (+) 8204 | -0.004099 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.005133 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | -0.006125 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | 0.005801 | | 4 1 1 1 | 1 4 1 4 | 1 85 | (+) 16705 | 0.004476 | | 4 1 1 1 | 1 4 1 4 | 1 85 | (-) 16705 | -0.004349 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.010801 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | 0.015615 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.005133 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | 0.006525 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.006499 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.006201 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.006454 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.006425 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | -0.004660 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.015300 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.013112 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.012373 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | -0.008182 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | -0.005635 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.009125 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.009254 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.011324 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.013144 | | 4 1 1 1 | 4 18 3 5 | 16 126 | (+) 19180 | -0.004476 | | 4 1 1 1 | 4 18 3 5 | 16 126 | (-) 19180 | 0.004349 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.015300 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012373 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.005635 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.018843 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.015285 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004524 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.005068 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.004796 | | 4 1 1 1 | 5 24 1 5 | 5 132 | (+) 19529 | 0.004080 | | 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004818 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.008182 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | -0.005133 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.006125 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005801 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.010801 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.015615 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.005133 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.006525 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.006499 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.006201 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | 0.006454 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.006425 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004660 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.013112 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.009125 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.009254 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | 0.011324 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | -0.013144 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.018843 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.015285 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | 0.004524 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | -0.005068 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | -0.004796 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.004309 | | 2 1 3 1 | 5 9 1 4 | 50 90 | (+) 17054 | -0.004080 | | 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | 0.004818 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.004309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.004047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4484 % Double Excitation Contribution (+/-): 0.1110 % / 0.4406 % ||T1||/||T2|| : 13.4275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.971015 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.019016 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.021611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014854 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -112.2139297500280861 Iter. 1: Coupled cluster CCSD energy : -112.2201724407043884 Iter. 2: Coupled cluster CCSD energy : -112.2246653624286949 Iter. 3: Coupled cluster CCSD energy : -112.2245595709568704 Iter. 4: Coupled cluster CCSD energy : -112.2245430178363961 Iter. 5: Coupled cluster CCSD energy : -112.2245494715680394 Iter. 6: Coupled cluster CCSD energy : -112.2245486616117773 Iter. 7: Coupled cluster CCSD energy : -112.2245486638177852 CCSD energy converged to within 0.10D-07 is -112.224548663818 Final 2-norm of the CC vector function: 7.84483102D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.8652180288 Total RSTAR energy: -112.2139297500 Total CCSD energy: -112.2245486638 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4828076758 13.1378651661 2 0.5698947905 15.5076261028 3 0.7194537670 19.5773328759 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.741740988002249 @@ 1 2 -111.654653873344387 @@ 1 3 -111.505094896789544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7330 % Double Excitation Contribution : 4.2670 % ||T1||/||T2|| : 4.7366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.970666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.067617 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.087926 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.045558 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.068030 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.068030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195686 Printed all double excitations greater than 0.041313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6216 % Double Excitation Contribution : 3.3784 % ||T1||/||T2|| : 5.3479 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 | 110 | | 0.967211 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.045448 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.114295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6549 % Double Excitation Contribution : 4.3451 % ||T1||/||T2|| : 4.6920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.947985 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.057559 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.057047 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.054445 | | 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.054005 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.054445 | | 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.054005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.195607 Printed all double excitations greater than 0.041690 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4546909788 12.3727709198 2 0.5031237864 13.6906946574 3 0.6820845141 18.5604637772 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.769857685059989 @@ 1 2 -111.721424877398064 @@ 1 3 -111.542464149703008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0541 % Double Excitation Contribution (+/-): 0.1712 % / 0.7747 % ||T1||/||T2|| : 10.2330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.938550 | | 1 1 | 2 5 | 110 | | -0.297630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.034149 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.021411 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.031720 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.031720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3051 % Double Excitation Contribution (+/-): 0.0952 % / 0.5997 % ||T1||/||T2|| : 11.9544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.301909 | | 1 1 | 2 5 | 110 | | 0.940669 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040332 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.019345 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.017108 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | -0.018831 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | -0.018831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199304 Printed all double excitations greater than 0.016672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8097 % Double Excitation Contribution (+/-): 0.3690 % / 0.8214 % ||T1||/||T2|| : 9.1110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.893823 | | 2 2 | 1 1 | 136 | | -0.243954 | | 3 3 | 1 1 | 151 | | -0.243954 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.021908 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.024240 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.025285 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.024240 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.025285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021821 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4422993685 12.0355780530 2 0.6170406319 16.7905297078 3 0.6830705778 18.5872959356 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.782249295284657 @@ 2 2 -111.607508031915827 @@ 2 3 -111.541478085998151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2305 % Double Excitation Contribution : 4.7695 % ||T1||/||T2|| : 4.4684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.964417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078422 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.110053 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.049845 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.048709 | | 1 1 2 1 | 4 12 1 4 | 79 93 | 10015 | 0.044186 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.052175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195172 Printed all double excitations greater than 0.043678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5482 % Double Excitation Contribution : 3.4518 % ||T1||/||T2|| : 5.2887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.958074 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.059323 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.042262 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.047199 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.065500 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.046472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196518 Printed all double excitations greater than 0.037158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3357 % Double Excitation Contribution : 4.6643 % ||T1||/||T2|| : 4.5210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.924819 | | 2 1 | 2 4 | 47 | | 0.221745 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.047905 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.074897 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.054483 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.057713 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.050245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.195280 Printed all double excitations greater than 0.043194 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3722728426 10.1300593519 2 0.5676722453 15.4471475717 3 0.6520158732 17.7422544367 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.852275821182516 @@ 2 2 -111.656876418536811 @@ 2 3 -111.572532790616265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2781 % Double Excitation Contribution (+/-): 0.1028 % / 0.6191 % ||T1||/||T2|| : 11.7272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.915827 | | 2 1 | 2 5 | 62 | | 0.336608 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022605 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033855 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.022740 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.018243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0268 % Double Excitation Contribution (+/-): 0.1497 % / 0.8236 % ||T1||/||T2|| : 10.0871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.361199 | | 2 1 | 2 5 | 62 | | 0.903188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.032250 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.031828 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.021295 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.020655 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.024593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6467 % Double Excitation Contribution (+/-): 0.3211 % / 1.0322 % ||T1||/||T2|| : 8.5377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.892807 | | 2 1 | 2 4 | 47 | | 0.360821 | | 2 1 | 3 4 | 48 | | -0.210181 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.024095 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.027720 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.024117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023267 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4422993685 12.0355780530 2 0.6170406319 16.7905297078 3 0.6830705778 18.5872959356 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.782249295284672 @@ 3 2 -111.607508031915827 @@ 3 3 -111.541478085998151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2305 % Double Excitation Contribution : 4.7695 % ||T1||/||T2|| : 4.4684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.964417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078422 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.110053 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.052175 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.048709 | | 4 1 2 1 | 4 12 1 4 | 79 93 | 10015 | 0.044186 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.049845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195172 Printed all double excitations greater than 0.043678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5482 % Double Excitation Contribution : 3.4518 % ||T1||/||T2|| : 5.2887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.958074 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.059323 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.042262 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.047199 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.046472 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.065500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196518 Printed all double excitations greater than 0.037158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3357 % Double Excitation Contribution : 4.6643 % ||T1||/||T2|| : 4.5210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.924819 | | 3 1 | 2 4 | 47 | | 0.221745 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.047905 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.057713 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.050245 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.074897 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.054483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.195280 Printed all double excitations greater than 0.043194 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3722728426 10.1300593519 2 0.5676722453 15.4471475717 3 0.6520158732 17.7422544367 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.852275821182516 @@ 3 2 -111.656876418536825 @@ 3 3 -111.572532790616279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2781 % Double Excitation Contribution (+/-): 0.1028 % / 0.6191 % ||T1||/||T2|| : 11.7272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.915827 | | 3 1 | 2 5 | 62 | | 0.336608 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022605 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033855 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018243 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.022740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0268 % Double Excitation Contribution (+/-): 0.1497 % / 0.8236 % ||T1||/||T2|| : 10.0871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.361199 | | 3 1 | 2 5 | 62 | | 0.903188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.024593 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.032250 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.031828 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.021295 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.020655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6467 % Double Excitation Contribution (+/-): 0.3211 % / 1.0322 % ||T1||/||T2|| : 8.5377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.892807 | | 3 1 | 2 4 | 47 | | 0.360821 | | 3 1 | 3 4 | 48 | | -0.210181 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.024095 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.027720 | | 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.024117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023267 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7605610643 20.6959193359 2 0.7615148404 20.7218729048 3 0.9051562519 24.6305545403 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.463987599516031 @@ 4 2 -111.463033823378268 @@ 4 3 -111.319392411926444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9142 % Double Excitation Contribution : 6.0858 % ||T1||/||T2|| : 3.9283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.636384 | | 2 3 | 2 1 | 47 | | 0.212153 | | 3 2 | 1 1 | 31 | | 0.636384 | | 3 2 | 2 1 | 32 | | 0.212153 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.104476 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.070023 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.070023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.193819 Printed all double excitations greater than 0.049339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4213 % Double Excitation Contribution : 3.5787 % ||T1||/||T2|| : 5.1906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.639975 | | 2 3 | 2 1 | 47 | | -0.223508 | | 3 2 | 1 1 | 31 | | 0.639975 | | 3 2 | 2 1 | 32 | | 0.223508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | 3287 | 0.010787 | | 3 2 1 1 | 5 1 4 3 | 50 31 | 3290 | 0.008169 | | 3 2 1 1 | 2 1 5 3 | 62 31 | 3302 | -0.007866 | | 3 2 1 1 | 3 1 5 3 | 63 31 | 3303 | 0.010041 | | 3 2 1 1 | 4 1 4 4 | 49 46 | 4909 | 0.007701 | | 3 2 1 1 | 1 2 3 4 | 31 47 | 4999 | -0.010787 | | 3 2 1 1 | 1 4 4 4 | 46 49 | 5230 | -0.007701 | | 3 2 1 1 | 1 5 3 4 | 31 50 | 5323 | -0.008169 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.029919 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.019954 | | 3 2 1 1 | 1 2 3 5 | 31 62 | 6619 | 0.007866 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.029919 | | 3 2 1 1 | 1 3 3 5 | 31 63 | 6727 | -0.010041 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.019954 | | 4 2 2 1 | 4 1 1 3 | 79 31 | 3319 | -0.011550 | | 4 2 2 1 | 2 1 1 5 | 77 61 | 6557 | 0.012423 | | 4 2 2 1 | 4 1 1 5 | 79 61 | 6559 | -0.021659 | | 4 2 2 1 | 4 2 1 5 | 79 62 | 6667 | -0.013336 | | 4 2 2 1 | 4 3 1 5 | 79 63 | 6775 | 0.011316 | | 1 2 3 1 | 2 1 1 3 | 83 31 | 3323 | 0.012800 | | 1 2 3 1 | 22 1 1 3 | 103 31 | 3343 | 0.011550 | | 1 2 3 1 | 23 1 1 3 | 104 31 | 3344 | 0.012800 | | 1 2 3 1 | 1 1 1 5 | 82 61 | 6562 | 0.008770 | | 1 2 3 1 | 22 1 1 5 | 103 61 | 6583 | 0.021659 | | 1 2 3 1 | 22 2 1 5 | 103 62 | 6691 | 0.013336 | | 1 2 3 1 | 22 3 1 5 | 103 63 | 6799 | -0.011316 | | 3 1 1 2 | 1 1 3 1 | 31 76 | 8131 | -0.011550 | | 3 1 1 2 | 1 1 5 1 | 61 76 | 8161 | -0.021659 | | 3 1 1 2 | 2 1 5 1 | 62 76 | 8162 | -0.013336 | | 3 1 1 2 | 3 1 5 1 | 63 76 | 8163 | 0.011316 | | 3 1 1 2 | 1 2 3 1 | 31 77 | 8239 | -0.012800 | | 3 1 1 2 | 1 8 5 1 | 61 83 | 8917 | -0.012423 | | 3 1 1 2 | 1 10 3 1 | 31 85 | 9103 | -0.011550 | | 3 1 1 2 | 1 10 5 1 | 61 85 | 9133 | -0.021659 | | 3 1 1 2 | 2 10 5 1 | 62 85 | 9134 | -0.013336 | | 3 1 1 2 | 3 10 5 1 | 63 85 | 9135 | 0.011316 | | 3 1 1 2 | 1 13 5 1 | 61 88 | 9457 | -0.008770 | | 3 1 1 2 | 1 14 3 1 | 31 89 | 9535 | 0.012800 | | 4 1 1 1 | 4 15 3 3 | 16 69 | 15760 | -0.016182 | | 4 1 1 1 | 5 15 3 3 | 17 69 | 15761 | -0.007794 | | 4 1 1 1 | 5 3 5 4 | 29 84 | 16673 | 0.010431 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.036834 | | 4 1 1 1 | 4 4 4 4 | 22 85 | 16726 | -0.016182 | | 4 1 1 1 | 5 4 4 4 | 23 85 | 16727 | -0.015140 | | 4 1 1 1 | 6 4 4 4 | 24 85 | 16728 | -0.015999 | | 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | 0.014609 | | 4 1 1 1 | 4 4 5 4 | 28 85 | 16732 | -0.010458 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.032248 | | 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | -0.025302 | | 4 1 1 1 | 4 5 1 4 | 4 86 | 16768 | 0.008781 | | 4 1 1 1 | 5 5 1 4 | 5 86 | 16769 | -0.008621 | | 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | 0.009650 | | 4 1 1 1 | 1 7 2 4 | 7 88 | 16891 | -0.007794 | | 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | 0.016579 | | 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | 0.023450 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.032248 | | 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | 0.025302 | | 4 1 1 1 | 4 19 1 5 | 4 127 | 19228 | -0.008781 | | 4 1 1 1 | 5 19 1 5 | 5 127 | 19229 | 0.008621 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.032248 | | 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | 0.029831 | | 4 1 1 1 | 1 19 4 5 | 19 127 | 19243 | -0.007942 | | 4 1 1 1 | 2 19 4 5 | 20 127 | 19244 | 0.009348 | | 4 1 1 1 | 3 19 4 5 | 21 127 | 19245 | 0.010809 | | 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | -0.009650 | | 4 1 1 1 | 4 21 4 5 | 22 129 | 19366 | -0.007794 | | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.009964 | | 4 1 1 1 | 3 22 1 5 | 3 130 | 19407 | 0.011511 | | 4 1 1 1 | 5 24 1 5 | 5 132 | 19529 | -0.007934 | | 3 1 2 1 | 1 15 1 3 | 31 69 | 15775 | 0.016182 | | 3 1 2 1 | 2 15 1 3 | 32 69 | 15776 | 0.007794 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.009964 | | 3 1 2 1 | 3 7 1 4 | 33 88 | 16917 | -0.011511 | | 3 1 2 1 | 14 17 1 5 | 44 125 | 19148 | -0.010431 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.036834 | | 3 1 2 1 | 7 18 1 5 | 37 126 | 19201 | -0.016182 | | 3 1 2 1 | 8 18 1 5 | 38 126 | 19202 | 0.015140 | | 3 1 2 1 | 9 18 1 5 | 39 126 | 19203 | 0.015999 | | 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | -0.014609 | | 3 1 2 1 | 13 18 1 5 | 43 126 | 19207 | 0.010458 | | 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | -0.016579 | | 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | -0.023450 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.032248 | | 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | -0.029831 | | 2 1 3 1 | 4 4 1 4 | 49 85 | 16753 | 0.007942 | | 2 1 3 1 | 5 4 1 4 | 50 85 | 16754 | -0.009348 | | 2 1 3 1 | 6 4 1 4 | 51 85 | 16755 | -0.010809 | | 2 1 3 1 | 3 7 1 4 | 48 88 | 16932 | -0.008082 | | 2 1 3 1 | 5 9 1 4 | 50 90 | 17054 | 0.007934 | | 2 1 3 1 | 3 21 1 5 | 48 129 | 19392 | 0.008082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196389 Printed all double excitations greater than 0.007567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9242 % Double Excitation Contribution : 12.0758 % ||T1||/||T2|| : 2.6983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.198851 | | 3 2 | 2 1 | 32 | | 0.198851 | | 4 1 | 1 5 | 25 | | 0.874655 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.193093 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.119638 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.071110 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.119638 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.090006 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.071110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.187536 Printed all double excitations greater than 0.069501 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7352701927 20.0077197116 2 0.7553788635 20.5549044774 3 0.8902730176 24.2255611341 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.489278471122816 @@ 4 2 -111.469169800367553 @@ 4 3 -111.334275646202144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0491 % Double Excitation Contribution (+/-): 0.2072 % / 0.7437 % ||T1||/||T2|| : 10.2060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.623642 | | 2 3 | 2 1 | 47 | | 0.253775 | | 3 2 | 1 1 | 31 | | 0.623642 | | 3 2 | 2 1 | 32 | | 0.253775 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005114 | | 3 2 1 1 | 5 1 4 3 | 50 31 | (-) 3290 | -0.003933 | | 3 2 1 1 | 2 1 5 3 | 62 31 | (-) 3302 | 0.003979 | | 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.004956 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005114 | | 3 2 1 1 | 1 5 3 4 | 31 50 | (-) 5323 | 0.003933 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.011470 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.008099 | | 3 2 1 1 | 1 2 3 5 | 31 62 | (-) 6619 | -0.003979 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.011470 | | 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.004956 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.008099 | | 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.003978 | | 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | 0.003956 | | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.004099 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.005433 | | 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.004488 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.004038 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.004545 | | 4 2 2 1 | 4 3 1 5 | 79 63 | (-) 6775 | 0.004350 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.005317 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.005681 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006214 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.009242 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.005643 | | 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.004605 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.005681 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.009242 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.005643 | | 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.004605 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006214 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.004099 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.004038 | | 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | -0.003956 | | 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.003978 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.005433 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.004545 | | 3 1 1 2 | 3 10 5 1 | 63 85 | (-) 9135 | 0.004350 | | 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.004488 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.005317 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.004721 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.005055 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.003989 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.011427 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.017201 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.007955 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.007398 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.007416 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.006709 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | 0.007488 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.006908 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.005040 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.011829 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.009269 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.011205 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.005895 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.004245 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.004269 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.005242 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.004131 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.003932 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.007282 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.007891 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.008575 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.011136 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.011829 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.011205 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.004245 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.015067 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.015036 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004649 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.003949 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.005265 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.004269 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.005242 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.004131 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.003932 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.005281 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.005564 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (+) 19528 | -0.004098 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004214 | | 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.003926 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.005895 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.005281 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.005564 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.004721 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005055 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.003989 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.011427 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.017201 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.007955 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.007398 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.007416 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.006709 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | 0.007488 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.006908 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.005040 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.009269 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.007282 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.007891 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.008575 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.011136 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.015067 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.015036 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004649 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.003949 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.005265 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.003973 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.004007 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.004911 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (+) 17053 | -0.004098 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004214 | | 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.003926 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.003973 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.004007 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.004911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.003901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1584 % Double Excitation Contribution (+/-): 0.2408 % / 1.6008 % ||T1||/||T2|| : 7.3008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.642845 | | 2 3 | 2 1 | 47 | | 0.231876 | | 3 2 | 1 1 | 31 | | -0.642845 | | 3 2 | 2 1 | 32 | | -0.231876 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.055424 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.036582 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.036582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198150 Printed all double excitations greater than 0.027141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9616 % Double Excitation Contribution (+/-): 0.1159 % / 0.9225 % ||T1||/||T2|| : 9.7624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.967212 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.020922 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.020922 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.028494 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.034619 | | 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | -0.021100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020380 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -112.2245486638177852 Iter. 1: Coupled cluster CC3 energy : -112.2337448410346781 Iter. 2: Coupled cluster CC3 energy : -112.2338399894859435 Iter. 3: Coupled cluster CC3 energy : -112.2340263020880826 Iter. 4: Coupled cluster CC3 energy : -112.2340446252273551 Iter. 5: Coupled cluster CC3 energy : -112.2340399573272691 Iter. 6: Coupled cluster CC3 energy : -112.2340405282434830 Iter. 7: Coupled cluster CC3 energy : -112.2340404987732683 Iter. 8: Coupled cluster CC3 energy : -112.2340404858169336 Iter. 9: Coupled cluster CC3 energy : -112.2340404838640922 CC3 energy converged to within 0.10D-07 is -112.234040483864 Final 2-norm of the CC vector function: 1.38833063D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.8652180288 Total RSTAR energy: -112.2245486638 Total CC3 energy: -112.2340404839 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.719454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4806373256 13.0788069330 2 0.5678469271 15.4519009051 3 0.7183754694 19.5479909038 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.753403158248872 @@ 1 2 -111.666193556786766 @@ 1 3 -111.515665014503298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8153 % Double Excitation Contribution : 5.1847 % ||T1||/||T2|| : 4.2764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.966039 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.078779 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.095794 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.049619 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.076842 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.076842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194746 Printed all double excitations greater than 0.045540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1600 % Double Excitation Contribution : 3.8400 % ||T1||/||T2|| : 5.0042 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 | 110 | | 0.965795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.048182 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.120582 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | -0.039767 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | -0.039767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196122 Printed all double excitations greater than 0.039192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3055 % Double Excitation Contribution : 5.6945 % ||T1||/||T2|| : 4.0695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.939780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.070112 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.062621 | | 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | 0.053978 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.067606 | | 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.061286 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.067606 | | 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.061286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.194222 Printed all double excitations greater than 0.047726 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= 0.718375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480638 13.078814 2 0.567847 15.451905 3 0.718373 19.547933 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 -111.515667144115440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8153 % Double Excitation Contribution : 5.1847 % ||T1||/||T2|| : 4.2764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.966039 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.078779 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.095794 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.049619 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.076842 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.076842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194746 Printed all double excitations greater than 0.045540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1600 % Double Excitation Contribution : 3.8400 % ||T1||/||T2|| : 5.0042 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 | 110 | | 0.965795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.048182 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.120582 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | -0.039767 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | -0.039767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196122 Printed all double excitations greater than 0.039192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3055 % Double Excitation Contribution : 5.6945 % ||T1||/||T2|| : 4.0695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.939780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.070112 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.062621 | | 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | 0.053978 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.067606 | | 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.061286 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.067606 | | 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.061286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.194222 Printed all double excitations greater than 0.047726 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= 0.567847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480777 13.082598 2 0.567939 15.454404 Converged root to diff. -0.000092 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.666101564434072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8625 % Double Excitation Contribution : 5.1375 % ||T1||/||T2|| : 4.2971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.966289 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.078085 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.095332 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.049429 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.076433 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.076433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194795 Printed all double excitations greater than 0.045332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1812 % Double Excitation Contribution : 3.8188 % ||T1||/||T2|| : 5.0186 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 | 110 | | 0.965878 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.048036 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.120260 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | -0.039551 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | -0.039551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196144 Printed all double excitations greater than 0.039083 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480854 13.084694 Converged root to diff. -0.000077 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.753186818260446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8870 % Double Excitation Contribution : 5.1130 % ||T1||/||T2|| : 4.3079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.966417 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.077726 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.095092 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.049337 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.076215 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.076215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.194820 Printed all double excitations greater than 0.045224 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a 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= 0.682085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4530940613 12.3293165843 2 0.5027489802 13.6804956615 3 0.6821881109 18.5632827878 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.780946422601602 @@ 1 2 -111.731291503660856 @@ 1 3 -111.551852373013332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8639 % Double Excitation Contribution (+/-): 0.2064 % / 0.9297 % ||T1||/||T2|| : 9.3285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.938210 | | 1 1 | 2 5 | 110 | | -0.295616 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037611 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.022587 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.035622 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.035622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1856 % Double Excitation Contribution (+/-): 0.1139 % / 0.7005 % ||T1||/||T2|| : 11.0359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.287802 | | 1 1 | 2 5 | 110 | | 0.944488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.044269 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.020131 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | -0.020976 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | -0.020976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4463 % Double Excitation Contribution (+/-): 0.5027 % / 1.0510 % ||T1||/||T2|| : 7.9600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.888902 | | 2 2 | 1 1 | 136 | | -0.248114 | | 3 3 | 1 1 | 151 | | -0.248114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.025024 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | 0.024936 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.026963 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.029608 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.028433 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.026963 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.029608 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.028433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024930 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= 0.682188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453094 12.329317 2 0.502749 13.680497 3 0.682188 18.563291 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 -111.551852070748325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8639 % Double Excitation Contribution (+/-): 0.2064 % / 0.9297 % ||T1||/||T2|| : 9.3285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.938210 | | 1 1 | 2 5 | 110 | | -0.295616 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037611 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.022587 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.035622 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.035622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1856 % Double Excitation Contribution (+/-): 0.1139 % / 0.7005 % ||T1||/||T2|| : 11.0359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.287803 | | 1 1 | 2 5 | 110 | | 0.944488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.044269 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.020131 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | -0.020976 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | -0.020976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4463 % Double Excitation Contribution (+/-): 0.5027 % / 1.0510 % ||T1||/||T2|| : 7.9600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.888902 | | 2 2 | 1 1 | 136 | | -0.248114 | | 3 3 | 1 1 | 151 | | -0.248114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.025024 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | 0.024936 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.026963 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.029608 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.028433 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.026963 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.029608 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.028433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024930 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= 0.502749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453230 12.333007 2 0.502791 13.681627 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.731249932473730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8737 % Double Excitation Contribution (+/-): 0.2046 % / 0.9217 % ||T1||/||T2|| : 9.3694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.938234 | | 1 1 | 2 5 | 110 | | -0.295710 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037374 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.022528 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.035429 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.035429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1919 % Double Excitation Contribution (+/-): 0.1129 % / 0.6952 % ||T1||/||T2|| : 11.0793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.288576 | | 1 1 | 2 5 | 110 | | 0.944289 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.044014 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.020095 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | -0.020872 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | -0.020872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.017979 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453266 12.333985 Converged root to diff. -0.000036 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.780774854689426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8759 % Double Excitation Contribution (+/-): 0.2042 % / 0.9199 % ||T1||/||T2|| : 9.3787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.938253 | | 1 1 | 2 5 | 110 | | -0.295685 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037325 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.022517 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.035387 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.035387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021205 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a 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= 0.683071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4405485840 11.9879367817 2 0.6155101583 16.7488834034 3 0.6819584613 18.5570337056 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.793491899888167 @@ 2 2 -111.618530325537023 @@ 2 3 -111.552082022566239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4067 % Double Excitation Contribution : 5.5933 % ||T1||/||T2|| : 4.1083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.960437 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089704 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118138 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.056351 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.051565 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.058601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194326 Printed all double excitations greater than 0.047300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8725 % Double Excitation Contribution : 4.1275 % ||T1||/||T2|| : 4.8195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.955345 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.044113 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.067357 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.047740 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050394 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.072759 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.052109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.195829 Printed all double excitations greater than 0.040633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9525 % Double Excitation Contribution : 6.0475 % ||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 | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.917863 | | 2 1 | 2 4 | 47 | | 0.221282 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.058546 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.090195 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.061616 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.071215 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.057250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.193858 Printed all double excitations greater than 0.049183 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= 0.681958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440549 11.987956 2 0.615511 16.748910 3 0.681957 18.557002 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.552083171876887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4067 % Double Excitation Contribution : 5.5933 % ||T1||/||T2|| : 4.1083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.960437 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089704 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118138 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.056351 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.051565 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.058601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194326 Printed all double excitations greater than 0.047300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8725 % Double Excitation Contribution : 4.1275 % ||T1||/||T2|| : 4.8195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.955344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.044113 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.067357 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.047740 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050394 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.072759 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.052109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.195829 Printed all double excitations greater than 0.040633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9525 % Double Excitation Contribution : 6.0475 % ||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 | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.917863 | | 2 1 | 2 4 | 47 | | 0.221281 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.058546 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.090195 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.061616 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.071215 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.057250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.193858 Printed all double excitations greater than 0.049183 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= 0.615511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440604 11.989456 2 0.615582 16.750846 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.618458195349362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4242 % Double Excitation Contribution : 5.5758 % ||T1||/||T2|| : 4.1152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.960527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089416 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.117949 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.056219 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.051514 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.058472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194344 Printed all double excitations greater than 0.047226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8857 % Double Excitation Contribution : 4.1143 % ||T1||/||T2|| : 4.8276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.955408 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.043894 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.067178 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.047606 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050339 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.072647 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.052016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040568 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440742 11.993211 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440742 11.993209 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 -111.793298145148654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4666 % Double Excitation Contribution : 5.5334 % ||T1||/||T2|| : 4.1318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.960751 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.088721 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.117511 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.055904 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.051387 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.058169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194388 Printed all double excitations greater than 0.047046 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a 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= 0.652016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3716346759 10.1126939516 2 0.5665672398 15.4170788438 3 0.6514077709 17.7257071314 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.862405807968059 @@ 2 2 -111.667473244034454 @@ 2 3 -111.582632712959480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1640 % Double Excitation Contribution (+/-): 0.1180 % / 0.7180 % ||T1||/||T2|| : 10.8910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.915856 | | 2 1 | 2 5 | 62 | | 0.335109 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025663 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036235 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025462 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.020241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8475 % Double Excitation Contribution (+/-): 0.1775 % / 0.9751 % ||T1||/||T2|| : 9.2609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.359800 | | 2 1 | 2 5 | 62 | | 0.902893 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036659 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034160 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.022784 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.023086 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.027855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2542 % Double Excitation Contribution (+/-): 0.4228 % / 1.3230 % ||T1||/||T2|| : 7.5021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.891196 | | 2 1 | 2 4 | 47 | | 0.358301 | | 2 1 | 3 4 | 48 | | -0.211878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.029522 | | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.027074 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.034091 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.027487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026426 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= 0.651408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371635 10.112696 2 0.566567 15.417079 3 0.651406 17.725663 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.582634331056312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1640 % Double Excitation Contribution (+/-): 0.1180 % / 0.7180 % ||T1||/||T2|| : 10.8910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.915856 | | 2 1 | 2 5 | 62 | | 0.335108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025663 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036235 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025462 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.020241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8475 % Double Excitation Contribution (+/-): 0.1775 % / 0.9751 % ||T1||/||T2|| : 9.2609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.359799 | | 2 1 | 2 5 | 62 | | 0.902893 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036659 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034160 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.022784 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.023086 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.027855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2542 % Double Excitation Contribution (+/-): 0.4228 % / 1.3230 % ||T1||/||T2|| : 7.5021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.891196 | | 2 1 | 2 4 | 47 | | 0.358301 | | 2 1 | 3 4 | 48 | | -0.211878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.029522 | | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.027074 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.034091 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.027487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026426 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= 0.566567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371692 10.114250 2 0.566634 15.418893 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 -111.667406590171424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1663 % Double Excitation Contribution (+/-): 0.1177 % / 0.7161 % ||T1||/||T2|| : 10.9060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.915881 | | 2 1 | 2 5 | 62 | | 0.335090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025588 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036176 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025411 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.020197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8512 % Double Excitation Contribution (+/-): 0.1768 % / 0.9719 % ||T1||/||T2|| : 9.2764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.359689 | | 2 1 | 2 5 | 62 | | 0.902958 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036569 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034112 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.022762 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.023044 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.027783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021436 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371817 10.117645 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371817 10.117645 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 -111.862223867699683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1720 % Double Excitation Contribution (+/-): 0.1170 % / 0.7109 % ||T1||/||T2|| : 10.9443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.915942 | | 2 1 | 2 5 | 62 | | 0.335042 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025383 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036023 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025279 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.020095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018199 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a 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= 0.683071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4405485840 11.9879367817 2 0.6155101583 16.7488834034 3 0.6819584613 18.5570337056 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.793491899888153 @@ 3 2 -111.618530325537037 @@ 3 3 -111.552082022566225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4067 % Double Excitation Contribution : 5.5933 % ||T1||/||T2|| : 4.1083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.960437 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089704 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118138 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.058601 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.051565 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.056351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194326 Printed all double excitations greater than 0.047300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8725 % Double Excitation Contribution : 4.1275 % ||T1||/||T2|| : 4.8195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.955345 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.044113 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.067357 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.047740 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050394 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.052109 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.072759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.195829 Printed all double excitations greater than 0.040633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9525 % Double Excitation Contribution : 6.0475 % ||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 | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.917863 | | 3 1 | 2 4 | 47 | | 0.221282 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.058546 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.071215 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.057250 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.090195 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.061616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.193858 Printed all double excitations greater than 0.049183 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= 0.681958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440549 11.987956 2 0.615511 16.748910 3 0.681957 18.557002 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.552083171876873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4067 % Double Excitation Contribution : 5.5933 % ||T1||/||T2|| : 4.1083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.960437 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089704 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118138 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.058601 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.051565 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.056351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194326 Printed all double excitations greater than 0.047300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8725 % Double Excitation Contribution : 4.1275 % ||T1||/||T2|| : 4.8195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.955344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.044113 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.067357 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.047740 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050394 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.052109 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.072759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.195829 Printed all double excitations greater than 0.040633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9525 % Double Excitation Contribution : 6.0475 % ||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 | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.917863 | | 3 1 | 2 4 | 47 | | 0.221281 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.058546 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.071215 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.057250 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.090195 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.061616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.193858 Printed all double excitations greater than 0.049183 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= 0.615511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440604 11.989456 2 0.615582 16.750846 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.618458195349376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4242 % Double Excitation Contribution : 5.5758 % ||T1||/||T2|| : 4.1152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.960527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089416 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.117949 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.058472 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.051514 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.056219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194344 Printed all double excitations greater than 0.047226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8857 % Double Excitation Contribution : 4.1143 % ||T1||/||T2|| : 4.8276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.955408 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.043894 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.067178 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.047606 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050339 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.052016 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.072647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040568 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440742 11.993211 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440742 11.993209 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 -111.793298145148640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4666 % Double Excitation Contribution : 5.5334 % ||T1||/||T2|| : 4.1318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.960751 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.088721 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.117511 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.058169 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.051387 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.055904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194388 Printed all double excitations greater than 0.047046 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a 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= 0.652016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3716346759 10.1126939516 2 0.5665672398 15.4170788438 3 0.6514077709 17.7257071314 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.862405807968059 @@ 3 2 -111.667473244034454 @@ 3 3 -111.582632712959466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1640 % Double Excitation Contribution (+/-): 0.1180 % / 0.7180 % ||T1||/||T2|| : 10.8910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.915856 | | 3 1 | 2 5 | 62 | | 0.335109 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025663 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036235 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.020241 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.025462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8475 % Double Excitation Contribution (+/-): 0.1775 % / 0.9751 % ||T1||/||T2|| : 9.2609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.359800 | | 3 1 | 2 5 | 62 | | 0.902893 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.027855 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036659 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034160 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.022784 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.023086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2542 % Double Excitation Contribution (+/-): 0.4228 % / 1.3230 % ||T1||/||T2|| : 7.5021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.891196 | | 3 1 | 2 4 | 47 | | 0.358301 | | 3 1 | 3 4 | 48 | | -0.211878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.029522 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.034091 | | 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.027487 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.027074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026426 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= 0.651408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371635 10.112696 2 0.566567 15.417079 3 0.651406 17.725663 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.582634331056298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1640 % Double Excitation Contribution (+/-): 0.1180 % / 0.7180 % ||T1||/||T2|| : 10.8910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.915856 | | 3 1 | 2 5 | 62 | | 0.335108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025663 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036235 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.020241 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.025462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8475 % Double Excitation Contribution (+/-): 0.1775 % / 0.9751 % ||T1||/||T2|| : 9.2609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.359799 | | 3 1 | 2 5 | 62 | | 0.902893 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.027855 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036659 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034160 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.022784 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.023086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2542 % Double Excitation Contribution (+/-): 0.4228 % / 1.3230 % ||T1||/||T2|| : 7.5021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.891196 | | 3 1 | 2 4 | 47 | | 0.358301 | | 3 1 | 3 4 | 48 | | -0.211878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.029522 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.034091 | | 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.027487 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.027074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026426 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= 0.566567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371692 10.114250 2 0.566634 15.418893 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 -111.667406590171424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1663 % Double Excitation Contribution (+/-): 0.1177 % / 0.7161 % ||T1||/||T2|| : 10.9060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.915881 | | 3 1 | 2 5 | 62 | | 0.335090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025588 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036176 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.020197 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.025411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8512 % Double Excitation Contribution (+/-): 0.1768 % / 0.9719 % ||T1||/||T2|| : 9.2764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.359689 | | 3 1 | 2 5 | 62 | | 0.902958 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.027783 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036569 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034112 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.022762 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.023044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021436 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371817 10.117645 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371817 10.117645 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 -111.862223867699669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1720 % Double Excitation Contribution (+/-): 0.1170 % / 0.7109 % ||T1||/||T2|| : 10.9443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.915942 | | 3 1 | 2 5 | 62 | | 0.335042 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025383 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036023 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.020095 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.025279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018199 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a 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= 0.905156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7561426011 20.5756868366 2 0.7594358253 20.6653000238 3 0.8916752126 24.2637168004 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.477897882745097 @@ 4 2 -111.474604658610644 @@ 4 3 -111.342365271269571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0063 % Double Excitation Contribution : 8.9937 % ||T1||/||T2|| : 3.1810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.626138 | | 2 3 | 2 1 | 47 | | 0.207312 | | 3 2 | 1 1 | 31 | | 0.626138 | | 3 2 | 2 1 | 32 | | 0.207312 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.149880 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.091570 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.091570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.190794 Printed all double excitations greater than 0.059979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5636 % Double Excitation Contribution : 4.4364 % ||T1||/||T2|| : 4.6412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.638159 | | 2 3 | 2 1 | 47 | | -0.219496 | | 3 2 | 1 1 | 31 | | 0.638159 | | 3 2 | 2 1 | 32 | | 0.219496 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.045371 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.045371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.195513 Printed all double excitations greater than 0.042126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5156 % Double Excitation Contribution : 25.4844 % ||T1||/||T2|| : 1.7100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.815964 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.339012 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.185366 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.110543 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.185366 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.103694 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.110543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.172645 Printed all double excitations greater than 0.100964 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= 0.891675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.756167 20.576351 2 0.759444 20.665511 3 0.891755 24.265884 Converged root to diff. -0.000080 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.342285620465020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0235 % Double Excitation Contribution : 8.9765 % ||T1||/||T2|| : 3.1844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.626211 | | 2 3 | 2 1 | 47 | | 0.207312 | | 3 2 | 1 1 | 31 | | 0.626211 | | 3 2 | 2 1 | 32 | | 0.207312 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.149603 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.091458 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.091458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.190812 Printed all double excitations greater than 0.059922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5671 % Double Excitation Contribution : 4.4329 % ||T1||/||T2|| : 4.6431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.638177 | | 2 3 | 2 1 | 47 | | -0.219492 | | 3 2 | 1 1 | 31 | | 0.638177 | | 3 2 | 2 1 | 32 | | 0.219492 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.045340 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.045340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.195517 Printed all double excitations greater than 0.042109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5953 % Double Excitation Contribution : 25.4047 % ||T1||/||T2|| : 1.7136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.816489 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.338215 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.185101 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.110385 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.185101 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.103661 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.110385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.172737 Printed all double excitations greater than 0.100806 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= 0.759444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.756391 20.582437 2 0.759513 20.667399 Converged root to diff. -0.000069 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -111.474527511226157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1865 % Double Excitation Contribution : 8.8135 % ||T1||/||T2|| : 3.2166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.626819 | | 2 3 | 2 1 | 47 | | 0.207519 | | 3 2 | 1 1 | 31 | | 0.626819 | | 3 2 | 2 1 | 32 | | 0.207519 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.147046 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.090383 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.090383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.190983 Printed all double excitations greater than 0.059375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6064 % Double Excitation Contribution : 4.3936 % ||T1||/||T2|| : 4.6648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.638314 | | 2 3 | 2 1 | 47 | | -0.219547 | | 3 2 | 1 1 | 31 | | 0.638314 | | 3 2 | 2 1 | 32 | | 0.219547 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.044888 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.044888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.195557 Printed all double excitations greater than 0.041922 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.756391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.756394 20.582528 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.477646474409894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1865 % Double Excitation Contribution : 8.8135 % ||T1||/||T2|| : 3.2166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.626819 | | 2 3 | 2 1 | 47 | | 0.207519 | | 3 2 | 1 1 | 31 | | 0.626819 | | 3 2 | 2 1 | 32 | | 0.207519 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.147046 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.090383 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.090383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.190983 Printed all double excitations greater than 0.059375 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a 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= 0.890273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7343341487 19.9822486595 2 0.7506767085 20.4269523337 3 0.8886547527 24.1815259069 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.499706335137418 @@ 4 2 -111.483363775319944 @@ 4 3 -111.345385731119563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8206 % Double Excitation Contribution (+/-): 0.2625 % / 0.9169 % ||T1||/||T2|| : 9.1538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.624777 | | 2 3 | 2 1 | 47 | | 0.249999 | | 3 2 | 1 1 | 31 | | 0.624777 | | 3 2 | 2 1 | 32 | | 0.249999 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005844 | | 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.005199 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005844 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.013289 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.009457 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.013289 | | 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.005199 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.009457 | | 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.004467 | | 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | 0.004358 | | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.005064 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.005870 | | 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.005027 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.004372 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.004906 | | 4 2 2 1 | 4 3 1 5 | 79 63 | (-) 6775 | 0.004638 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.005543 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.006224 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006533 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.010352 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.006168 | | 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.004982 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.006224 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.010352 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.006168 | | 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.004982 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006533 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.005064 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.004372 | | 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | -0.004358 | | 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004467 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.005870 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.004906 | | 3 1 1 2 | 3 10 5 1 | 63 85 | (-) 9135 | 0.004638 | | 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.005027 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.005543 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.005168 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.005392 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.004758 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.014288 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.021139 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.004406 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.008883 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.008130 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.008230 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.007381 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | 0.008341 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.007577 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.005195 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.014390 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010489 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012531 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006421 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.004651 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.004918 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.005990 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.004490 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.009149 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.009551 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.010186 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.012973 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.014390 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012531 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.004651 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.018062 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016584 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004871 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.005390 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.004918 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.005990 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.004490 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.005928 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.005929 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (+) 19528 | -0.004610 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004706 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006421 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.005928 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.005929 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.005168 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005392 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.004758 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.014288 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.021139 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.004406 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.008883 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.008130 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.008230 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.007381 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | 0.008341 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.007577 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.005195 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010489 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.009149 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.009551 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.010186 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.012973 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.018062 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016584 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004871 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.005390 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.004540 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.004387 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.005261 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (+) 17053 | -0.004610 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004706 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.004540 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.004387 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.005261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.004344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2104 % Double Excitation Contribution (+/-): 0.3099 % / 2.4797 % ||T1||/||T2|| : 5.9032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.640279 | | 2 3 | 2 1 | 47 | | 0.228948 | | 3 2 | 1 1 | 31 | | -0.640279 | | 3 2 | 2 1 | 32 | | -0.228948 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.081525 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.048776 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.048776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197191 Printed all double excitations greater than 0.033404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7085 % Double Excitation Contribution (+/-): 0.1407 % / 1.1507 % ||T1||/||T2|| : 8.7424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.960721 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.027262 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.027262 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.023295 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.023295 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.031715 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.036450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022729 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= 0.888655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.734332 19.982196 2 0.750675 20.426919 3 0.888655 24.181527 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 -111.345385686427065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8206 % Double Excitation Contribution (+/-): 0.2625 % / 0.9169 % ||T1||/||T2|| : 9.1538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.624777 | | 2 3 | 2 1 | 47 | | 0.249999 | | 3 2 | 1 1 | 31 | | 0.624777 | | 3 2 | 2 1 | 32 | | 0.249999 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005844 | | 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.005199 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005844 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.013289 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.009457 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.013289 | | 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.005199 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.009457 | | 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.004467 | | 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | 0.004358 | | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.005064 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.005870 | | 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.005027 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.004372 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.004906 | | 4 2 2 1 | 4 3 1 5 | 79 63 | (-) 6775 | 0.004638 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.005543 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.006224 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006533 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.010352 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.006168 | | 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.004982 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.006224 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.010352 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.006168 | | 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.004982 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006533 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.005064 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.004372 | | 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | -0.004358 | | 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004467 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.005870 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.004906 | | 3 1 1 2 | 3 10 5 1 | 63 85 | (-) 9135 | 0.004638 | | 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.005027 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.005543 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.005168 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.005392 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.004758 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.014288 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.021139 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.004406 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.008883 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.008130 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.008230 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.007381 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | 0.008341 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.007577 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.005195 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.014390 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010489 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012531 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006421 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.004651 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.004918 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.005990 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.004490 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.009149 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.009551 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.010186 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.012973 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.014390 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012531 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.004651 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.018062 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016584 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004871 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.005390 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.004918 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.005990 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.004490 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.005928 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.005929 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (+) 19528 | -0.004610 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004706 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006421 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.005928 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.005929 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.005168 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005392 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.004758 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.014288 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.021139 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.004406 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.008883 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.008130 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.008230 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.007381 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | 0.008341 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.007577 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.005195 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010489 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.009149 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.009551 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.010186 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.012973 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.018062 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016584 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004871 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.005390 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.004540 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.004387 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.005261 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (+) 17053 | -0.004610 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004706 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.004540 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.004387 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.005261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.004344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2104 % Double Excitation Contribution (+/-): 0.3099 % / 2.4797 % ||T1||/||T2|| : 5.9032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.640279 | | 2 3 | 2 1 | 47 | | 0.228948 | | 3 2 | 1 1 | 31 | | -0.640279 | | 3 2 | 2 1 | 32 | | -0.228948 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.081525 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.048776 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.048776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197191 Printed all double excitations greater than 0.033404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7085 % Double Excitation Contribution (+/-): 0.1407 % / 1.1507 % ||T1||/||T2|| : 8.7425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.960721 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.027262 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.027262 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.023295 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.023295 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.031715 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.036450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022729 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= 0.750675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.734367 19.983151 2 0.750933 20.433940 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= 0.750933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.734368 19.983159 2 0.750934 20.433945 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -111.483106815724497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8313 % Double Excitation Contribution (+/-): 0.2598 % / 0.9089 % ||T1||/||T2|| : 9.1959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.624827 | | 2 3 | 2 1 | 47 | | 0.250009 | | 3 2 | 1 1 | 31 | | 0.624827 | | 3 2 | 2 1 | 32 | | 0.250009 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005820 | | 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.005191 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005820 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.013203 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.009397 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.013203 | | 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.005191 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.009397 | | 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.004453 | | 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | 0.004345 | | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.005015 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.005854 | | 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.005006 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.004355 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.004893 | | 4 2 2 1 | 4 3 1 5 | 79 63 | (-) 6775 | 0.004629 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.005538 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.006209 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006526 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.010309 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.006151 | | 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.004972 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.006209 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.010309 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.006151 | | 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.004972 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006526 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.005015 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.004355 | | 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | -0.004345 | | 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004453 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.005854 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.004893 | | 3 1 1 2 | 3 10 5 1 | 63 85 | (-) 9135 | 0.004629 | | 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.005006 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.005538 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.005157 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.005384 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.004719 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.014121 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.020927 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.004383 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.008845 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.008099 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.008197 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.007358 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | 0.008311 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.007557 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.005193 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.014262 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010445 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012483 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006407 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.004642 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.004888 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.005953 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.004476 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.009039 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.009457 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.010114 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.012895 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.014262 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012483 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.004642 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.017921 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016528 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004866 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.005389 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.004888 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.005953 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.004476 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.005897 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.005915 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (+) 19528 | -0.004590 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004684 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006407 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.005897 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.005915 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.005157 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005384 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.004719 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.014121 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.020927 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.004383 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.008845 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.008099 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.008197 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.007358 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | 0.008311 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.007557 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.005193 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010445 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.009039 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.009457 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.010114 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.012895 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.017921 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016528 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004866 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.005389 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.004512 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.004373 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.005249 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (+) 17053 | -0.004590 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004684 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.004512 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.004373 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.005249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.004324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2677 % Double Excitation Contribution (+/-): 0.3064 % / 2.4259 % ||T1||/||T2|| : 5.9665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.640468 | | 2 3 | 2 1 | 47 | | 0.229052 | | 3 2 | 1 1 | 31 | | -0.640468 | | 3 2 | 2 1 | 32 | | -0.229052 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.079933 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.048140 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.048140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197249 Printed all double excitations greater than 0.033059 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.734368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.734372 19.983287 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.499668184892982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8323 % Double Excitation Contribution (+/-): 0.2595 % / 0.9081 % ||T1||/||T2|| : 9.2001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.624829 | | 2 3 | 2 1 | 47 | | 0.250018 | | 3 2 | 1 1 | 31 | | 0.624829 | | 3 2 | 2 1 | 32 | | 0.250018 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005817 | | 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.005191 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005817 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.013194 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.009392 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.013194 | | 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.005191 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.009392 | | 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.004450 | | 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | 0.004343 | | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.005012 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.005853 | | 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.005005 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.004355 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.004893 | | 4 2 2 1 | 4 3 1 5 | 79 63 | (-) 6775 | 0.004628 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.005537 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.006207 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006525 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.010306 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.006149 | | 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.004971 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.006207 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.010306 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.006149 | | 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.004971 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006525 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.005012 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.004355 | | 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | -0.004343 | | 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004450 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.005853 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.004893 | | 3 1 1 2 | 3 10 5 1 | 63 85 | (-) 9135 | 0.004628 | | 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.005005 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.005537 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.005153 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.005382 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.004717 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.014111 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.020914 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.004381 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.008842 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.008097 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.008194 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.007355 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | 0.008309 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.007555 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.005193 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.014248 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010436 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012477 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006404 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.004640 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.004886 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.005951 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.004476 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.009030 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.009447 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.010105 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.012885 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.014248 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012477 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.004640 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.017906 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016522 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004866 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.005389 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.004886 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.005951 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.004476 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.005897 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.005914 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (+) 19528 | -0.004588 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004682 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006404 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.005897 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.005914 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.005153 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005382 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.004717 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.014111 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.020914 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.004381 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.008842 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.008097 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.008194 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.007355 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | 0.008309 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.007555 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.005193 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010436 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.009030 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.009447 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.010105 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.012885 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.017906 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016522 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004866 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.005389 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.004511 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.004371 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.005248 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (+) 17053 | -0.004588 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004682 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.004511 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.004371 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.005248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.004322 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -111.8652180288 Total MP2 energy: -112.2123315112 Total CC2 energy: -112.2139297500 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4848652 | 13.19385 | 106415.617 | 96.97 | | ^1A1 | 2 | 0.5750314 | 15.64740 | 126204.807 | 98.01 | | ^1A1 | 3 | 0.7137792 | 19.42292 | 156656.434 | 95.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4555556 | 12.39630 | 99982.891 | 99.30 | | ^3A1 | 2 | 0.5037420 | 13.70752 | 110558.581 | 99.52 | | ^3A1 | 3 | 0.6796999 | 18.49558 | 149176.889 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4464609 | 12.14882 | 97986.830 | 96.83 | | ^1B1 | 2 | 0.6190079 | 16.84406 | 135856.522 | 97.68 | | ^1B1 | 3 | 0.6789544 | 18.47529 | 149013.258 | 95.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3730556 | 10.15136 | 81876.242 | 99.50 | | ^3B1 | 2 | 0.5705492 | 15.52543 | 125221.072 | 99.36 | | ^3B1 | 3 | 0.6494456 | 17.67231 | 142536.825 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4464609 | 12.14882 | 97986.830 | 96.83 | | ^1B2 | 2 | 0.6190079 | 16.84406 | 135856.522 | 97.68 | | ^1B2 | 3 | 0.6789544 | 18.47529 | 149013.258 | 95.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3730556 | 10.15136 | 81876.242 | 99.50 | | ^3B2 | 2 | 0.5705492 | 15.52543 | 125221.072 | 99.36 | | ^3B2 | 3 | 0.6494456 | 17.67231 | 142536.825 | 98.69 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7645938 | 20.80566 | 167808.946 | 97.21 | | ^1A2 | 2 | 0.7684133 | 20.90959 | 168647.222 | 96.86 | | ^1A2 | 3 | 0.9231422 | 25.11998 | 202606.298 | 96.81 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7384503 | 20.09426 | 162071.111 | 99.19 | | ^3A2 | 2 | 0.7642968 | 20.79757 | 167743.766 | 98.98 | | ^3A2 | 3 | 0.8961399 | 24.38521 | 196679.964 | 99.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.7290645172 2 ^1A1 -111.6388983330 3 ^1A1 -111.5001505085 1 ^3A1 -111.7583741762 2 ^3A1 -111.7101877834 3 ^3A1 -111.5342298253 1 ^1B1 -111.7674688959 2 ^1B1 -111.5949218817 3 ^1B1 -111.5349753841 1 ^3B1 -111.8408741391 2 ^3B1 -111.6433805607 3 ^3B1 -111.5644841835 1 ^1B2 -111.7674688959 2 ^1B2 -111.5949218817 3 ^1B2 -111.5349753841 1 ^3B2 -111.8408741391 2 ^3B2 -111.6433805607 3 ^3B2 -111.5644841835 1 ^1A2 -111.4493359246 2 ^1A2 -111.4455164609 3 ^1A2 -111.2907875221 1 ^3A2 -111.4754794282 2 ^3A2 -111.4496329105 3 ^3A2 -111.3177898890 Total SCF energy: -111.8652180288 Total RSTAR energy: -112.2139297500 Total CCSD energy: -112.2245486638 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4828077 | 13.13787 | 105964.036 | 95.73 | | ^1A1 | 2 | 0.5698948 | 15.50763 | 125077.448 | 96.62 | | ^1A1 | 3 | 0.7194538 | 19.57733 | 157901.849 | 95.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4546910 | 12.37277 | 99793.134 | 99.05 | | ^3A1 | 2 | 0.5031238 | 13.69069 | 110422.907 | 99.31 | | ^3A1 | 3 | 0.6820845 | 18.56046 | 149700.246 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4422994 | 12.03558 | 97073.490 | 95.23 | | ^1B1 | 2 | 0.6170406 | 16.79053 | 135424.764 | 96.55 | | ^1B1 | 3 | 0.6830706 | 18.58730 | 149916.662 | 95.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3722728 | 10.13006 | 81704.444 | 99.28 | | ^3B1 | 2 | 0.5676722 | 15.44715 | 124589.656 | 99.03 | | ^3B1 | 3 | 0.6520159 | 17.74225 | 143100.942 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4422994 | 12.03558 | 97073.490 | 95.23 | | ^1B2 | 2 | 0.6170406 | 16.79053 | 135424.764 | 96.55 | | ^1B2 | 3 | 0.6830706 | 18.58730 | 149916.662 | 95.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3722728 | 10.13006 | 81704.444 | 99.28 | | ^3B2 | 2 | 0.5676722 | 15.44715 | 124589.656 | 99.03 | | ^3B2 | 3 | 0.6520159 | 17.74225 | 143100.942 | 98.65 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7605611 | 20.69592 | 166923.858 | 93.91 | | ^1A2 | 2 | 0.7615148 | 20.72187 | 167133.187 | 96.42 | | ^1A2 | 3 | 0.9051563 | 24.63055 | 198658.833 | 87.92 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7352702 | 20.00772 | 161373.153 | 99.05 | | ^3A2 | 2 | 0.7553789 | 20.55490 | 165786.496 | 98.16 | | ^3A2 | 3 | 0.8902730 | 24.22556 | 195392.341 | 98.96 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.7417409880 2 ^1A1 -111.6546538733 3 ^1A1 -111.5050948968 1 ^3A1 -111.7698576851 2 ^3A1 -111.7214248774 3 ^3A1 -111.5424641497 1 ^1B1 -111.7822492953 2 ^1B1 -111.6075080319 3 ^1B1 -111.5414780860 1 ^3B1 -111.8522758212 2 ^3B1 -111.6568764185 3 ^3B1 -111.5725327906 1 ^1B2 -111.7822492953 2 ^1B2 -111.6075080319 3 ^1B2 -111.5414780860 1 ^3B2 -111.8522758212 2 ^3B2 -111.6568764185 3 ^3B2 -111.5725327906 1 ^1A2 -111.4639875995 2 ^1A2 -111.4630338234 3 ^1A2 -111.3193924119 1 ^3A2 -111.4892784711 2 ^3A2 -111.4691698004 3 ^3A2 -111.3342756462 Total SCF energy: -111.8652180288 Total RSTAR energy: -112.2245486638 Total CC3 energy: -112.2340404839 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4808537 | 13.08469 | 105535.180 | 94.89 | | ^1A1 | 2 | 0.5679389 | 15.45440 | 124648.184 | 96.18 | | ^1A1 | 3 | 0.7183733 | 19.54793 | 157664.722 | 94.31 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4532656 | 12.33399 | 99480.306 | 98.88 | | ^3A1 | 2 | 0.5027906 | 13.68163 | 110349.770 | 99.19 | | ^3A1 | 3 | 0.6821884 | 18.56329 | 149723.049 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4407423 | 11.99321 | 96731.761 | 94.47 | | ^1B1 | 2 | 0.6155823 | 16.75085 | 135104.695 | 95.89 | | ^1B1 | 3 | 0.6819573 | 18.55700 | 149672.328 | 93.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3718166 | 10.11764 | 81604.314 | 99.17 | | ^3B1 | 2 | 0.5666339 | 15.41889 | 124361.764 | 98.85 | | ^3B1 | 3 | 0.6514062 | 17.72566 | 142967.124 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4407423 | 11.99321 | 96731.761 | 94.47 | | ^1B2 | 2 | 0.6155823 | 16.75085 | 135104.695 | 95.89 | | ^1B2 | 3 | 0.6819573 | 18.55700 | 149672.328 | 93.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3718166 | 10.11764 | 81604.314 | 99.17 | | ^3B2 | 2 | 0.5666339 | 15.41889 | 124361.764 | 98.85 | | ^3B2 | 3 | 0.6514062 | 17.72566 | 142967.124 | 98.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7563940 | 20.58253 | 166009.295 | 91.19 | | ^1A2 | 2 | 0.7595130 | 20.66740 | 166693.828 | 95.61 | | ^1A2 | 3 | 0.8917549 | 24.26588 | 195717.568 | 74.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7343723 | 19.98329 | 161176.088 | 98.83 | | ^3A2 | 2 | 0.7509337 | 20.43394 | 164810.888 | 97.27 | | ^3A2 | 3 | 0.8886548 | 24.18153 | 195037.182 | 98.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.7531868183 2 ^1A1 -111.6661015644 3 ^1A1 -111.5156671441 1 ^3A1 -111.7807748547 2 ^3A1 -111.7312499325 3 ^3A1 -111.5518520707 1 ^1B1 -111.7932981451 2 ^1B1 -111.6184581953 3 ^1B1 -111.5520831719 1 ^3B1 -111.8622238677 2 ^3B1 -111.6674065902 3 ^3B1 -111.5826343311 1 ^1B2 -111.7932981451 2 ^1B2 -111.6184581953 3 ^1B2 -111.5520831719 1 ^3B2 -111.8622238677 2 ^3B2 -111.6674065902 3 ^3B2 -111.5826343311 1 ^1A2 -111.4776464744 2 ^1A2 -111.4745275112 3 ^1A2 -111.3422856205 1 ^3A2 -111.4996681849 2 ^3A2 -111.4831068157 3 ^3A2 -111.3453856864 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 18789.636 1888.864 Date and time (Linux) : Wed Oct 9 15:12:51 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 hours 13 minutes 11 seconds Total wall time used in DALTON: 31 minutes 29 seconds Date and time (Linux) : Wed Oct 9 15:12:51 2019 Host name : nazare077.cluster