************************************************************************ *************** 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 15:12:20 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.700 ******************************************************************* *********** 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 0.72870377 Isotope 1 6 : 0.00000000 0.00000000 -0.97129623 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 -0.9712962336 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7287037664 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 : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.548609 0.000000 1.000000 0.000000 IC 5.548609 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 91082.11 MHz ( 3.038172 cm-1) @ Nuclear repulsion energy : 28.235294117647 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 0.00185273 0.00470917 0.01570809 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 0.59 seconds Total CPU time used in HERMIT: 0.63 seconds Total wall time used in HERMIT: 0.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.692551 -11.371830 -1.669350 -0.785634 -0.405663 -0.079872 Huckel EWMO eigenvalues for symmetry : 2 -0.769999 -0.253101 Huckel EWMO eigenvalues for symmetry : 3 -0.769999 -0.253101 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:12:21 2019 Host name : nazare063.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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.072711852 3.50D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.995702 @ MULPOP C 0.20; O -0.20; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.562716072 9.65D-01 -4.90D-01 5 1 1 0 Virial theorem: -V/T = 1.971032 @ MULPOP C -0.11; O 0.11; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.592316411 2.03D-01 -2.96D-02 5 1 1 0 Virial theorem: -V/T = 1.982774 @ MULPOP C -0.24; O 0.24; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.594899935 8.86D-02 -2.58D-03 5 1 1 0 Virial theorem: -V/T = 1.981459 @ MULPOP C -0.22; O 0.22; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.595277594 1.71D-02 -3.78D-04 5 1 1 0 Virial theorem: -V/T = 1.982145 @ MULPOP C -0.25; O 0.25; ----------------------------------------------------------------------------- @ 6 -112.595299657 2.03D-03 -2.21D-05 5 1 1 0 Virial theorem: -V/T = 1.982072 @ MULPOP C -0.25; O 0.25; ----------------------------------------------------------------------------- @ 7 -112.595300102 2.24D-04 -4.45D-07 5 1 1 0 Virial theorem: -V/T = 1.982084 @ MULPOP C -0.26; O 0.26; ----------------------------------------------------------------------------- @ 8 -112.595300107 3.56D-05 -5.63D-09 5 1 1 0 Virial theorem: -V/T = 1.982084 @ MULPOP C -0.26; O 0.26; ----------------------------------------------------------------------------- @ 9 -112.595300108 5.02D-06 -1.51D-10 5 1 1 0 Virial theorem: -V/T = 1.982084 @ MULPOP C -0.26; O 0.26; ----------------------------------------------------------------------------- @ 10 -112.595300108 8.50D-07 -2.05D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.595300107557 8.50D-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 -20.64576249 -11.26181639 -1.68073399 -0.82187525 -0.51894538 0.26576569 0.34727693 0.65734702 0.82325201 0.97925395 1.13558907 1.26692688 1.83601069 1.93032875 2.40420788 2.79862659 3.13028208 3.24061598 3.34069397 3.58543408 3.87533486 5.78376666 6.04860154 6.35799233 6.76863033 2 B1 -0.76144919 0.21602093 0.44867824 0.78182567 1.15991341 1.81486346 2.31490873 2.93337066 3.33109628 3.54826751 3.90649109 4.58802037 5.56872468 6.90802800 7.58095343 7.97933588 3 B2 -0.76144919 0.21602093 0.44867824 0.78182567 1.15991341 1.81486346 2.31490873 2.93337066 3.33109628 3.54826751 3.90649109 4.58802037 5.56872468 6.90802800 7.58095343 7.97933588 4 A2 0.82325201 1.83601069 3.24061598 3.34069397 6.35799233 6.76863033 E(LUMO) : 0.21602093 au (symmetry 3) - E(HOMO) : -0.51894538 au (symmetry 1) ------------------------------------------ gap : 0.73496631 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.372 0.075 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.595300107557 @ Nuclear repulsion: 28.235294117647 @ Electronic energy: -140.830594225204 @ Final gradient norm: 0.000000849920 Date and time (Linux) : Wed Oct 9 15:12:21 2019 Host name : nazare063.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0003 0.9977 -0.0527 -0.0181 0.0110 0.1247 -0.0028 2 C :s 0.0007 0.0025 0.4794 0.3923 0.6540 0.2977 0.3142 3 C :s 0.0004 0.0071 -0.0132 -0.0059 -0.0154 -0.3247 0.7387 4 C :s 0.0013 -0.0049 -0.1473 -0.1688 0.2704 3.6364 -2.4777 5 C :pz 0.0011 0.0191 0.5138 0.3614 -0.7291 0.1280 -0.2926 6 C :pz -0.0017 -0.0132 -0.1399 -0.1040 0.1172 0.3366 -0.4034 7 C :pz 0.0002 -0.0062 -0.1635 -0.1426 0.1281 1.6964 1.4977 8 C :dxx 0.0000 -0.0008 -0.0104 -0.0070 0.0071 -0.0429 0.1033 9 C :dyy 0.0000 -0.0008 -0.0104 -0.0070 0.0071 -0.0429 0.1033 10 C :dzz -0.0004 0.0021 0.0242 0.0148 -0.0126 -0.0356 0.0632 11 C :dxx 0.0000 0.0008 -0.0133 -0.0049 0.0030 -0.3004 0.6068 12 C :dyy 0.0000 0.0008 -0.0133 -0.0049 0.0030 -0.3004 0.6068 13 C :dzz -0.0005 0.0011 0.0098 0.0017 -0.0115 -0.1459 0.6979 14 C :fxxz 0.0003 0.0005 0.0008 0.0004 -0.0022 -0.0112 0.0259 15 C :fyyz 0.0003 0.0005 0.0008 0.0004 -0.0022 -0.0112 0.0259 16 C :fzzz -0.0001 0.0011 0.0073 0.0048 -0.0049 0.0070 0.0322 17 O :s 0.9954 -0.0053 -0.0430 -0.0223 0.0097 -0.0267 0.0317 18 O :s -0.0125 -0.0068 0.7285 -0.5032 -0.1297 -0.3502 0.0068 19 O :s 0.0076 0.0006 -0.0157 -0.0093 0.0036 0.2197 0.0729 20 O :s -0.0033 0.0032 -0.1597 -0.1155 -0.0497 -3.5492 -1.4891 21 O :pz -0.0065 -0.0061 -0.3838 -0.8821 0.2244 -0.0976 0.1208 22 O :pz 0.0049 0.0066 0.1326 0.1091 -0.0507 0.0605 -0.2056 23 O :pz 0.0028 0.0019 0.1273 0.1109 -0.0277 0.4234 0.1539 24 O :dxx 0.0008 0.0002 -0.0016 -0.0038 0.0015 0.0230 0.0068 25 O :dyy 0.0008 0.0002 -0.0016 -0.0038 0.0015 0.0230 0.0068 26 O :dzz 0.0016 0.0012 0.0117 0.0086 -0.0051 0.0194 -0.0013 27 O :dxx 0.0026 0.0002 -0.0112 -0.0145 0.0081 0.1931 0.0506 28 O :dyy 0.0026 0.0002 -0.0112 -0.0145 0.0081 0.1931 0.0506 29 O :dzz 0.0022 -0.0011 -0.0041 -0.0062 0.0025 0.1559 0.1147 Orbital 8 9 10 11 12 13 14 1 C :s 0.3258 -0.0000 0.1578 0.3179 -0.3463 -0.0000 0.1197 2 C :s 1.3558 -0.0000 0.6500 1.2672 -2.1903 0.0000 0.0523 3 C :s 0.6884 0.0000 -0.6255 0.8988 2.0396 0.0000 1.5661 4 C :s -1.5358 -0.0000 2.7009 1.4956 -2.1730 0.0000 0.0003 5 C :pz 0.1411 -0.0000 0.0292 0.3313 0.4048 -0.0000 -1.6475 6 C :pz 0.4949 0.0000 -0.7819 0.6816 1.1118 0.0000 3.0115 7 C :pz -0.4051 0.0000 1.6881 1.3909 0.6287 0.0000 0.4523 8 C :dxx 0.0407 -0.0142 -0.0728 0.0485 0.2424 0.0224 0.0284 9 C :dyy 0.0407 0.0142 -0.0728 0.0485 0.2424 -0.0224 0.0284 10 C :dzz 0.0457 -0.0000 -0.0413 0.1793 0.2593 0.0000 0.3507 11 C :dxx 0.4395 0.4928 -0.7206 0.8089 1.4407 -0.2854 0.8292 12 C :dyy 0.4395 -0.4928 -0.7206 0.8089 1.4407 0.2854 0.8292 13 C :dzz 0.3901 -0.0000 0.4270 0.2286 2.0821 0.0000 -0.0106 14 C :fxxz -0.0176 0.0176 0.0471 -0.0782 -0.0129 0.0285 -0.2370 15 C :fyyz -0.0176 -0.0176 0.0471 -0.0782 -0.0129 -0.0285 -0.2370 16 C :fzzz -0.0550 -0.0000 0.1310 -0.0368 0.0079 -0.0000 -0.2567 17 O :s 0.0707 -0.0000 -0.0651 0.2412 -0.0724 -0.0000 0.1818 18 O :s 0.0720 -0.0000 0.1414 1.0812 -0.2083 -0.0000 0.9411 19 O :s -0.1633 -0.0000 0.2191 1.3533 -0.1166 0.0000 0.7664 20 O :s -0.6218 0.0000 -3.6469 -11.2887 -3.4049 -0.0000 -5.6473 21 O :pz -0.1819 -0.0000 -0.1920 0.3862 -0.1195 0.0000 -0.1913 22 O :pz -0.8391 0.0000 0.2016 -0.3702 0.2493 0.0000 -0.6345 23 O :pz 2.4298 -0.0000 -0.4564 2.4726 1.2475 0.0000 2.6115 24 O :dxx -0.0295 0.0090 0.0268 0.1088 -0.0005 -0.0054 0.0741 25 O :dyy -0.0295 -0.0090 0.0268 0.1088 -0.0005 0.0054 0.0741 26 O :dzz -0.0088 0.0000 0.0296 0.0926 -0.0240 -0.0000 0.0018 27 O :dxx -0.1259 0.0280 0.1947 1.0420 -0.0846 0.5378 0.8029 28 O :dyy -0.1259 -0.0280 0.1947 1.0420 -0.0846 -0.5378 0.8029 29 O :dzz -0.2257 -0.0000 0.3187 1.0809 -0.1333 0.0000 -0.2075 30 O :fxxz 0.0487 0.0023 0.0122 0.0205 -0.0163 -0.0036 0.0155 31 O :fyyz 0.0487 -0.0023 0.0122 0.0205 -0.0163 0.0036 0.0155 32 O :fzzz 0.0718 -0.0000 -0.0216 0.0565 -0.0088 0.0000 0.1224 Orbital 15 1 C :s 0.6330 2 C :s 2.7064 3 C :s 2.1768 4 C :s -1.0124 5 C :pz -0.4962 6 C :pz 4.8007 7 C :pz 0.7583 8 C :dxx 0.2534 9 C :dyy 0.2534 10 C :dzz 0.0852 11 C :dxx 0.6555 12 C :dyy 0.6555 13 C :dzz 1.6557 14 C :fxxz -0.0533 15 C :fyyz -0.0533 16 C :fzzz -0.1923 17 O :s -0.0422 18 O :s -0.1216 19 O :s -0.3993 20 O :s -5.7518 21 O :pz 1.4599 22 O :pz -0.7727 23 O :pz 2.2084 24 O :dxx -0.0335 25 O :dyy -0.0335 26 O :dzz -0.0479 27 O :dxx -0.2128 28 O :dyy -0.2128 29 O :dzz -0.8807 30 O :fxxz 0.0759 31 O :fyyz 0.0759 32 O :fzzz 0.1547 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.5540 -0.4999 0.3069 0.3016 0.3273 -3.9517 -2.1422 2 C :px -0.0821 0.3253 1.7194 -0.3554 0.4668 7.2520 1.3198 3 C :px -0.1360 -1.0764 -0.9225 -1.4103 0.3827 0.7401 -0.0843 4 C :dxz 0.0414 0.0231 0.0434 -0.0856 0.0534 0.1608 -0.0038 5 C :dxz 0.0387 -0.0638 0.0408 -0.8234 1.7580 0.8594 -1.3127 6 C :fxxx -0.0003 -0.0300 -0.1115 0.0159 -0.0063 -0.4778 -0.1573 7 C :fxyy -0.0003 -0.0300 -0.1115 0.0159 -0.0063 -0.4778 -0.1573 8 C :fxzz 0.0101 -0.0352 -0.0892 -0.0997 0.1271 -0.2947 -0.3955 9 O :px 0.8108 0.4936 -0.1543 -0.3943 -0.0444 -0.0267 0.4366 10 O :px -0.0343 -0.1041 0.0667 -0.6951 -1.5033 -0.5956 0.0335 11 O :px -0.0747 0.5535 -0.5706 2.5058 -0.8470 -0.9544 1.4364 12 O :dxz -0.0190 0.0064 -0.0231 0.0219 -0.0221 0.0178 -0.0074 13 O :dxz -0.0280 -0.0234 0.0297 -0.3098 0.2470 0.7830 -1.6640 14 O :fxxx 0.0011 0.0102 -0.0085 0.0566 0.0797 0.0243 0.0383 15 O :fxyy 0.0011 0.0102 -0.0085 0.0566 0.0797 0.0243 0.0383 16 O :fxzz 0.0070 0.0111 -0.0217 0.0864 0.0527 -0.0975 0.0735 Orbital 8 9 10 11 1 C :px 0.0000 0.1190 0.0067 -0.9856 2 C :px -0.0000 -0.2072 -1.7803 6.6724 3 C :px -0.0000 0.2483 -0.1139 -0.4427 4 C :dxz -0.0000 -0.5622 -0.3955 0.0407 5 C :dxz -0.0000 1.1373 -0.0877 0.4284 6 C :fxxx -0.2018 -0.0194 0.3809 -0.9077 7 C :fxyy 0.6054 -0.0194 0.3809 -0.9077 8 C :fxzz 0.0000 0.7963 -0.2224 -0.7818 9 O :px 0.0000 1.1149 3.2495 1.9084 10 O :px -0.0000 -2.5489 -4.5011 -3.1509 11 O :px 0.0000 -0.6918 -0.1709 -0.5701 12 O :dxz -0.0000 0.0665 0.0218 0.0050 13 O :dxz -0.0000 0.1964 -0.2190 0.2134 14 O :fxxx -0.0107 0.1238 0.3318 0.1962 15 O :fxyy 0.0320 0.1238 0.3318 0.1962 16 O :fxzz 0.0000 0.0237 0.4632 0.1790 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.5540 -0.4999 0.3069 0.3016 0.3273 -3.9517 -2.1422 2 C :py -0.0821 0.3253 1.7194 -0.3554 0.4668 7.2520 1.3198 3 C :py -0.1360 -1.0764 -0.9225 -1.4103 0.3827 0.7401 -0.0843 4 C :dyz 0.0414 0.0231 0.0434 -0.0856 0.0534 0.1608 -0.0038 5 C :dyz 0.0387 -0.0638 0.0408 -0.8234 1.7580 0.8594 -1.3127 6 C :fxxy -0.0003 -0.0300 -0.1115 0.0159 -0.0063 -0.4778 -0.1573 7 C :fyyy -0.0003 -0.0300 -0.1115 0.0159 -0.0063 -0.4778 -0.1573 8 C :fyzz 0.0101 -0.0352 -0.0892 -0.0997 0.1271 -0.2947 -0.3955 9 O :py 0.8108 0.4936 -0.1543 -0.3943 -0.0444 -0.0267 0.4366 10 O :py -0.0343 -0.1041 0.0667 -0.6951 -1.5033 -0.5956 0.0335 11 O :py -0.0747 0.5535 -0.5706 2.5058 -0.8470 -0.9544 1.4364 12 O :dyz -0.0190 0.0064 -0.0231 0.0219 -0.0221 0.0178 -0.0074 13 O :dyz -0.0280 -0.0234 0.0297 -0.3098 0.2470 0.7830 -1.6640 14 O :fxxy 0.0011 0.0102 -0.0085 0.0566 0.0797 0.0243 0.0383 15 O :fyyy 0.0011 0.0102 -0.0085 0.0566 0.0797 0.0243 0.0383 16 O :fyzz 0.0070 0.0111 -0.0217 0.0864 0.0527 -0.0975 0.0735 Orbital 8 9 10 11 1 C :py -0.0000 0.1190 0.0067 -0.9856 2 C :py 0.0000 -0.2072 -1.7803 6.6724 3 C :py 0.0000 0.2483 -0.1139 -0.4427 4 C :dyz 0.0000 -0.5622 -0.3955 0.0407 5 C :dyz 0.0000 1.1373 -0.0877 0.4284 6 C :fxxy 0.6054 -0.0194 0.3809 -0.9077 7 C :fyyy -0.2018 -0.0194 0.3809 -0.9077 8 C :fyzz 0.0000 0.7963 -0.2224 -0.7818 9 O :py -0.0000 1.1149 3.2495 1.9084 10 O :py -0.0000 -2.5489 -4.5011 -3.1509 11 O :py -0.0000 -0.6918 -0.1709 -0.5701 12 O :dyz 0.0000 0.0665 0.0218 0.0050 13 O :dyz 0.0000 0.1964 -0.2190 0.2134 14 O :fxxy 0.0320 0.1238 0.3318 0.1962 15 O :fyyy -0.0107 0.1238 0.3318 0.1962 16 O :fyzz -0.0000 0.0237 0.4632 0.1790 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0283 0.0449 -1.1410 -0.0853 0.4611 0.1556 2 C :dxy 0.9856 -0.5709 0.5740 -0.2836 0.0496 0.2412 3 C :fxyz 0.0351 0.0570 0.0993 -1.1973 0.6042 0.3148 4 O :dxy 0.0180 -0.0109 -0.0339 -0.0308 -0.4639 1.0855 5 O :dxy 0.0561 1.0755 0.0484 0.8083 -0.2056 -0.8545 6 O :fxyz 0.0045 -0.0073 0.1021 -0.0105 1.0862 0.5297 Total CPU time used in SIRIUS : 0.42 seconds Total wall time used in SIRIUS : 0.08 seconds Date and time (Linux) : Wed Oct 9 15:12:21 2019 Host name : nazare063.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6458 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2618 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -112.9190129535594593 Iter. 1: Coupled cluster CC2 energy : -112.9189183666947827 Iter. 2: Coupled cluster CC2 energy : -112.9214536449779871 Iter. 3: Coupled cluster CC2 energy : -112.9218583714405213 Iter. 4: Coupled cluster CC2 energy : -112.9217830725544616 Iter. 5: Coupled cluster CC2 energy : -112.9217813853133521 Iter. 6: Coupled cluster CC2 energy : -112.9217831760652473 Iter. 7: Coupled cluster CC2 energy : -112.9217831382394337 Iter. 8: Coupled cluster CC2 energy : -112.9217830900072386 Iter. 9: Coupled cluster CC2 energy : -112.9217830915262510 CC2 energy converged to within 0.10D-07 is -112.921783091526 Final 2-norm of the CC vector function: 4.05717361D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5953001076 Total MP2 energy: -112.9190129536 Total CC2 energy: -112.9217830915 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5018192519 13.6551964668 2 0.5819987663 15.8369920384 3 0.5931944152 16.1416411445 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.419963839647735 @@ 1 2 -112.339784325267146 @@ 1 3 -112.328588676277164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5197 % Double Excitation Contribution : 3.4803 % ||T1||/||T2|| : 5.2662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.968456 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.063002 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.069745 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.040341 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.065750 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.040341 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.065750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196489 Printed all double excitations greater than 0.037311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6586 % Double Excitation Contribution : 2.3414 % ||T1||/||T2|| : 6.4582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.960369 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.081686 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.040477 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.040477 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.031615 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.031615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197645 Printed all double excitations greater than 0.030603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3838 % Double Excitation Contribution : 2.6162 % ||T1||/||T2|| : 6.1011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.650984 | | 2 2 | 2 1 | 83 | | 0.228365 | | 3 3 | 1 1 | 97 | | 0.650986 | | 3 3 | 2 1 | 98 | | -0.228366 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.042599 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.042601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197366 Printed all double excitations greater than 0.032350 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4709337341 12.8147587758 2 0.5104207495 13.8892551239 3 0.5280246267 14.3682809889 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.450849357436425 @@ 1 2 -112.411362342007578 @@ 1 3 -112.393758464847480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1426 % Double Excitation Contribution (+/-): 0.2290 % / 0.6284 % ||T1||/||T2|| : 10.7531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.941342 | | 1 1 | 2 3 | 56 | | -0.282229 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.027477 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.020608 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | 0.019633 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.029565 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | 0.019633 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.029565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4357 % Double Excitation Contribution (+/-): 0.1734 % / 0.3910 % ||T1||/||T2|| : 13.2739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.241091 | | 1 1 | 2 3 | 56 | | 0.748306 | | 2 2 | 1 1 | 82 | | -0.369756 | | 3 3 | 1 1 | 97 | | -0.369740 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.024475 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.015584 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.018309 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.018309 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.015372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.015025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3311 % Double Excitation Contribution (+/-): 0.2285 % / 0.4404 % ||T1||/||T2|| : 12.1859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.571378 | | 2 2 | 1 1 | 82 | | 0.513202 | | 2 2 | 2 1 | 83 | | -0.199899 | | 3 3 | 1 1 | 97 | | 0.513184 | | 3 3 | 2 1 | 98 | | -0.199881 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.018100 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.022324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016357 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 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 0.4099749234 11.1559851574 2 0.6026720862 16.3995416903 3 0.6223859912 16.9359843328 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.511808168114626 @@ 2 2 -112.319111005322355 @@ 2 3 -112.299397100348727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6811 % Double Excitation Contribution : 3.3189 % ||T1||/||T2|| : 5.3972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.945407 | | 2 1 | 2 3 | 32 | | -0.197272 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052795 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.053667 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.044147 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.050760 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.042582 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.036503 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.040906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7857 % Double Excitation Contribution : 3.2143 % ||T1||/||T2|| : 5.4873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.380368 | | 2 1 | 1 3 | 31 | | 0.236273 | | 2 1 | 2 3 | 32 | | 0.850678 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.049595 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072184 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.038013 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.036289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196759 Printed all double excitations greater than 0.035857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4579 % Double Excitation Contribution : 4.5421 % ||T1||/||T2|| : 4.5843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.836366 | | 2 1 | 2 2 | 17 | | -0.203238 | | 2 1 | 2 3 | 32 | | -0.435294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.089247 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.042956 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.074340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195405 Printed all double excitations greater than 0.042625 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 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 0.3170149314 8.6264150990 2 0.5725641278 15.5802624661 3 0.5779873194 15.7278350172 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.604768160112343 @@ 2 2 -112.349218963739375 @@ 2 3 -112.343795772107072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4365 % Double Excitation Contribution (+/-): 0.1350 % / 0.4285 % ||T1||/||T2|| : 13.2834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.914652 | | 2 1 | 2 3 | 32 | | -0.361333 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016254 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.019773 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.017015 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.017227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.015014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6566 % Double Excitation Contribution (+/-): 0.4068 % / 0.9367 % ||T1||/||T2|| : 8.5695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.849158 | | 2 1 | 2 2 | 17 | | -0.312937 | | 2 1 | 2 3 | 32 | | -0.341088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.030733 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.029201 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.036336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.023181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1794 % Double Excitation Contribution (+/-): 0.1955 % / 0.6251 % ||T1||/||T2|| : 10.9938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.336336 | | 2 1 | 1 3 | 31 | | 0.346673 | | 2 1 | 2 3 | 32 | | 0.843775 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.023721 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.020565 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.021724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018117 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4099749234 11.1559851574 2 0.6026720862 16.3995416903 3 0.6223859912 16.9359843328 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.511808168114626 @@ 3 2 -112.319111005322341 @@ 3 3 -112.299397100348727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6811 % Double Excitation Contribution : 3.3189 % ||T1||/||T2|| : 5.3972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.945407 | | 3 1 | 2 3 | 32 | | -0.197272 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052795 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.053667 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.044147 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.036503 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.040906 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.050760 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.042582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7857 % Double Excitation Contribution : 3.2143 % ||T1||/||T2|| : 5.4873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.380368 | | 3 1 | 1 3 | 31 | | 0.236273 | | 3 1 | 2 3 | 32 | | 0.850678 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.049595 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072184 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.038013 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.036289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196759 Printed all double excitations greater than 0.035857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4579 % Double Excitation Contribution : 4.5421 % ||T1||/||T2|| : 4.5843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.836366 | | 3 1 | 2 2 | 17 | | -0.203238 | | 3 1 | 2 3 | 32 | | -0.435294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.074340 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.089247 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.042956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195405 Printed all double excitations greater than 0.042625 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3170149314 8.6264150990 2 0.5725641278 15.5802624661 3 0.5779873194 15.7278350172 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.604768160112343 @@ 3 2 -112.349218963739375 @@ 3 3 -112.343795772107057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4365 % Double Excitation Contribution (+/-): 0.1350 % / 0.4285 % ||T1||/||T2|| : 13.2834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.914652 | | 3 1 | 2 3 | 32 | | -0.361333 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016254 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.019773 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.017015 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.017227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.015014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6566 % Double Excitation Contribution (+/-): 0.4068 % / 0.9367 % ||T1||/||T2|| : 8.5695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.849158 | | 3 1 | 2 2 | 17 | | -0.312937 | | 3 1 | 2 3 | 32 | | -0.341088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.036336 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.030733 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.029201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.023181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1794 % Double Excitation Contribution (+/-): 0.1955 % / 0.6251 % ||T1||/||T2|| : 10.9938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.336336 | | 3 1 | 1 3 | 31 | | 0.346673 | | 3 1 | 2 3 | 32 | | 0.843775 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.023721 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.020565 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.021724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018117 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5837877470 15.8856726797 2 0.5931947782 16.1416510201 3 0.8234861572 22.4081982144 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.337995344563353 @@ 4 2 -112.328588313358779 @@ 4 3 -112.098296934352547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2988 % Double Excitation Contribution : 2.7012 % ||T1||/||T2|| : 6.0017 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 | 34 | | 0.644749 | | 2 3 | 2 1 | 35 | | -0.238746 | | 3 2 | 1 1 | 19 | | -0.644721 | | 3 2 | 2 1 | 20 | | 0.238737 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.037640 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.037639 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.037639 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.037640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197280 Printed all double excitations greater than 0.032871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8671 % Double Excitation Contribution : 3.1329 % ||T1||/||T2|| : 5.5605 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 | 34 | | 0.649259 | | 2 3 | 2 1 | 35 | | -0.227761 | | 3 2 | 1 1 | 19 | | 0.649253 | | 3 2 | 2 1 | 20 | | -0.227759 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.044798 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.040181 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.044798 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.040181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196842 Printed all double excitations greater than 0.035400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1065 % Double Excitation Contribution : 3.8935 % ||T1||/||T2|| : 4.9683 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 | 34 | | 0.223843 | | 2 3 | 2 1 | 35 | | 0.653220 | | 3 2 | 1 1 | 19 | | 0.223854 | | 3 2 | 2 1 | 20 | | 0.653258 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | 0.043520 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.047074 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.047071 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.043522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196068 Printed all double excitations greater than 0.039464 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5541986531 15.0805124782 2 0.5831277429 15.8677130545 3 0.8137367790 22.1429041388 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.367584438424188 @@ 4 2 -112.338655348664176 @@ 4 3 -112.108046312538377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2423 % Double Excitation Contribution (+/-): 0.1900 % / 0.5678 % ||T1||/||T2|| : 11.4445 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 | 34 | | 0.639666 | | 2 3 | 2 1 | 35 | | -0.255913 | | 3 2 | 1 1 | 19 | | 0.639597 | | 3 2 | 2 1 | 20 | | -0.255874 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.004191 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.004191 | | 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | -0.003909 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.004328 | | 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.004829 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.004325 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.005371 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005860 | | 1 2 3 1 | 23 1 1 2 | 74 16 | (-) 1244 | 0.003835 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.007771 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.003530 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.005372 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.007770 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.003529 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.005861 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 3604 | -0.003835 | | 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | -0.003910 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.004329 | | 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.004830 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.004326 | | 4 1 2 2 | 4 1 1 1 | 49 46 | (-) 3559 | -0.003485 | | 4 1 2 2 | 5 10 1 1 | 50 55 | (-) 4262 | 0.004013 | | 4 1 2 2 | 4 11 1 1 | 49 56 | (-) 4339 | 0.004013 | | 1 1 3 2 | 22 10 1 1 | 73 55 | (-) 4285 | -0.003486 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.005962 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.005473 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | 0.007319 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | -0.008909 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.017273 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.013350 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.004371 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.004116 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.006506 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (+) 8252 | 0.003546 | | 4 1 1 1 | 4 19 2 2 | 10 46 | (-) 8254 | 0.003710 | | 4 1 1 1 | 1 24 3 2 | 13 51 | (-) 8497 | -0.004399 | | 4 1 1 1 | 4 24 1 3 | 4 78 | (+) 9784 | -0.003517 | | 4 1 1 1 | 4 24 1 3 | 4 78 | (-) 9784 | 0.003672 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.014996 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.010923 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.017278 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.013350 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.005638 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.006065 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.003923 | | 3 1 2 1 | 1 16 1 2 | 19 43 | (+) 8119 | -0.003516 | | 3 1 2 1 | 1 16 1 2 | 19 43 | (-) 8119 | 0.003671 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | -0.003911 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.014992 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010988 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.010923 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.006215 | | 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | -0.004522 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.004296 | | 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004361 | | 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | -0.005371 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.004903 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.004756 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.004272 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.004777 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.005914 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.003946 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.003701 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | 0.003621 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.004766 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.007700 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.006396 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | -0.003717 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | -0.003911 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.006217 | | 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | -0.004522 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.004299 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.004902 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.004755 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.004271 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.004775 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.005912 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.003945 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.003700 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.003620 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.004766 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.007699 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.006396 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | -0.003717 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | -0.007395 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.005636 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.006064 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.003920 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.005963 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.005473 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.007319 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.008909 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.004372 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.004116 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.006507 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (+) 9917 | 0.003547 | | 2 1 3 1 | 10 26 1 3 | 43 80 | (-) 9919 | 0.003709 | | 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004361 | | 4 2 1 2 | 1 5 3 1 | 13 86 | (-) 10177 | -0.004399 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010987 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | 0.007395 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | -0.005372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.003482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0403 % Double Excitation Contribution (+/-): 0.2238 % / 0.7358 % ||T1||/||T2|| : 10.1589 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 | 34 | | -0.650688 | | 2 3 | 2 1 | 35 | | 0.239946 | | 3 2 | 1 1 | 19 | | 0.650717 | | 3 2 | 2 1 | 20 | | -0.239951 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.021302 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.021302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8247 % Double Excitation Contribution (+/-): 0.2947 % / 0.8806 % ||T1||/||T2|| : 9.1697 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 | 34 | | 0.254684 | | 2 3 | 2 1 | 35 | | 0.652514 | | 3 2 | 1 1 | 19 | | 0.254637 | | 3 2 | 2 1 | 20 | | 0.652403 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.022212 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.022216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021682 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -112.9217830915262510 Iter. 1: Coupled cluster CCSD energy : -112.9229196295524389 Iter. 2: Coupled cluster CCSD energy : -112.9286364021627094 Iter. 3: Coupled cluster CCSD energy : -112.9288005109662265 Iter. 4: Coupled cluster CCSD energy : -112.9287977703961019 Iter. 5: Coupled cluster CCSD energy : -112.9288111500037814 Iter. 6: Coupled cluster CCSD energy : -112.9288083824775129 Iter. 7: Coupled cluster CCSD energy : -112.9288082802736710 Iter. 8: Coupled cluster CCSD energy : -112.9288082200368848 Iter. 9: Coupled cluster CCSD energy : -112.9288081642528567 Iter. 10: Coupled cluster CCSD energy : -112.9288081506791031 Iter. 11: Coupled cluster CCSD energy : -112.9288081458364275 CCSD energy converged to within 0.10D-07 is -112.928808145836 Final 2-norm of the CC vector function: 8.97408044D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5953001076 Total RSTAR energy: -112.9217830915 Total CCSD energy: -112.9288081458 +--------------------------------------------+ ! 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: 13665 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 0.4994947569 13.5919437401 2 0.5763643605 15.6836720590 3 0.5818917308 15.8340794543 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.429313388965198 @@ 1 2 -112.352443785318826 @@ 1 3 -112.346916415075597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8463 % Double Excitation Contribution : 5.1537 % ||T1||/||T2|| : 4.2899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.960236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.067018 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.083252 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048735 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.048674 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.078676 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.048674 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.078676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194778 Printed all double excitations greater than 0.045404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8109 % Double Excitation Contribution : 4.1891 % ||T1||/||T2|| : 4.7824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.950935 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.042990 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.107149 | | 1 1 1 1 | 7 2 3 3 | 61 56 | 1886 | -0.041544 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.044880 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.044880 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.050685 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.050685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.195766 Printed all double excitations greater than 0.040935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1701 % Double Excitation Contribution : 4.8299 % ||T1||/||T2|| : 4.4389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.638728 | | 2 2 | 2 1 | 83 | | 0.237086 | | 3 3 | 1 1 | 97 | | 0.638728 | | 3 3 | 2 1 | 98 | | -0.237086 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.049698 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.049698 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.052191 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.055858 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.052191 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.055858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195110 Printed all double excitations greater than 0.043954 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.4697848072 12.7834948841 2 0.5070601846 13.7978094995 3 0.5233631651 14.2414361677 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.459023338657843 @@ 1 2 -112.421747961281966 @@ 1 3 -112.405444980706861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7990 % Double Excitation Contribution (+/-): 0.2124 % / 0.9886 % ||T1||/||T2|| : 9.0698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.943440 | | 1 1 | 2 3 | 56 | | -0.267858 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032490 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.024624 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.023202 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.036982 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.023202 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.036982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2367 % Double Excitation Contribution (+/-): 0.2113 % / 0.5520 % ||T1||/||T2|| : 11.4023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.216336 | | 1 1 | 2 3 | 56 | | 0.613128 | | 2 2 | 1 1 | 82 | | -0.462782 | | 2 2 | 2 1 | 83 | | 0.217531 | | 3 3 | 1 1 | 97 | | -0.462770 | | 3 3 | 2 1 | 98 | | 0.217526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.026123 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.021176 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.021176 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.019827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0963 % Double Excitation Contribution (+/-): 0.1968 % / 0.7070 % ||T1||/||T2|| : 10.4716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.732715 | | 2 2 | 1 1 | 82 | | 0.415704 | | 3 3 | 1 1 | 97 | | 0.415693 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.028364 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.019055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019013 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.4060154934 11.0482435871 2 0.6001109740 16.3298502824 3 0.6240971834 16.9825482418 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.522792652401236 @@ 2 2 -112.328697171827400 @@ 2 3 -112.304710962438392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8308 % Double Excitation Contribution : 5.1692 % ||T1||/||T2|| : 4.2832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.937688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.062710 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.067771 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.056156 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.076947 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.054219 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.048754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.194762 Printed all double excitations greater than 0.045472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2373 % Double Excitation Contribution : 4.7627 % ||T1||/||T2|| : 4.4718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.326964 | | 2 1 | 1 3 | 31 | | 0.219924 | | 2 1 | 2 3 | 32 | | 0.870055 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052585 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.106352 | | 2 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.044676 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.049412 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.048311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195179 Printed all double excitations greater than 0.043647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1262 % Double Excitation Contribution : 5.8738 % ||T1||/||T2|| : 4.0031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.844604 | | 2 1 | 2 2 | 17 | | -0.231573 | | 2 1 | 2 3 | 32 | | -0.381541 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.094819 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194037 Printed all double excitations greater than 0.048472 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.3164755825 8.6117386684 2 0.5730521666 15.5935426776 3 0.5752361547 15.6529720160 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.612332563337532 @@ 2 2 -112.355755979241778 @@ 2 3 -112.353571991171819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1881 % Double Excitation Contribution (+/-): 0.1269 % / 0.6850 % ||T1||/||T2|| : 11.0530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.913548 | | 2 1 | 2 3 | 32 | | -0.360644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022243 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026714 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.023814 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.022406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7506 % Double Excitation Contribution (+/-): 0.2507 % / 0.9987 % ||T1||/||T2|| : 8.8902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.500130 | | 2 1 | 1 3 | 31 | | -0.296932 | | 2 1 | 2 3 | 32 | | -0.765589 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.030920 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.026165 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.028746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5405 % Double Excitation Contribution (+/-): 0.2626 % / 1.1970 % ||T1||/||T2|| : 8.2168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.783589 | | 2 1 | 2 2 | 17 | | -0.326293 | | 2 1 | 2 3 | 32 | | 0.443862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.025050 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.032026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024162 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.4060154934 11.0482435871 2 0.6001109740 16.3298502824 3 0.6240971834 16.9825482418 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.522792652401236 @@ 3 2 -112.328697171827386 @@ 3 3 -112.304710962438406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8308 % Double Excitation Contribution : 5.1692 % ||T1||/||T2|| : 4.2832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.937688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.062710 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.067771 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.056156 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.048754 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.076947 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.054219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.194762 Printed all double excitations greater than 0.045472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2373 % Double Excitation Contribution : 4.7627 % ||T1||/||T2|| : 4.4718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.326964 | | 3 1 | 1 3 | 31 | | 0.219924 | | 3 1 | 2 3 | 32 | | 0.870055 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052585 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.106352 | | 3 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.044676 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.049412 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.048311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195179 Printed all double excitations greater than 0.043647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1262 % Double Excitation Contribution : 5.8738 % ||T1||/||T2|| : 4.0031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.844604 | | 3 1 | 2 2 | 17 | | -0.231573 | | 3 1 | 2 3 | 32 | | -0.381541 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069171 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.094819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194037 Printed all double excitations greater than 0.048472 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.3164755825 8.6117386684 2 0.5730521666 15.5935426776 3 0.5752361547 15.6529720160 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.612332563337546 @@ 3 2 -112.355755979241763 @@ 3 3 -112.353571991171819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1881 % Double Excitation Contribution (+/-): 0.1269 % / 0.6850 % ||T1||/||T2|| : 11.0530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.913548 | | 3 1 | 2 3 | 32 | | -0.360644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022243 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026714 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.023814 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.022406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7506 % Double Excitation Contribution (+/-): 0.2507 % / 0.9987 % ||T1||/||T2|| : 8.8902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.500130 | | 3 1 | 1 3 | 31 | | -0.296932 | | 3 1 | 2 3 | 32 | | -0.765589 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.030920 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.026165 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.028746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5405 % Double Excitation Contribution (+/-): 0.2626 % / 1.1970 % ||T1||/||T2|| : 8.2168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.783589 | | 3 1 | 2 2 | 17 | | -0.326293 | | 3 1 | 2 3 | 32 | | 0.443862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.032026 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.025050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024162 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.5779671704 15.7272867353 2 0.5818921119 15.8340898259 3 0.8154328393 22.1890562876 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.350840975406214 @@ 4 2 -112.346916033928437 @@ 4 3 -112.113375306537307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3471 % Double Excitation Contribution : 3.6529 % ||T1||/||T2|| : 5.1357 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 | 34 | | 0.638346 | | 2 3 | 2 1 | 35 | | -0.244673 | | 3 2 | 1 1 | 19 | | -0.638346 | | 3 2 | 2 1 | 20 | | 0.244674 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.041724 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.041724 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.041724 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.041724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0437 % Double Excitation Contribution : 5.9563 % ||T1||/||T2|| : 3.9735 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 | 34 | | 0.634924 | | 2 3 | 2 1 | 35 | | -0.235715 | | 3 2 | 1 1 | 19 | | 0.634924 | | 3 2 | 2 1 | 20 | | -0.235715 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.103745 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.055528 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.055528 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.053250 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.053250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.193952 Printed all double excitations greater than 0.048811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9298 % Double Excitation Contribution : 6.0702 % ||T1||/||T2|| : 3.9337 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 | 34 | | 0.237077 | | 2 3 | 2 1 | 35 | | 0.639072 | | 3 2 | 1 1 | 19 | | 0.237079 | | 3 2 | 2 1 | 20 | | 0.639077 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.070000 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.051657 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.051657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.193835 Printed all double excitations greater than 0.049276 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.5479654499 14.9108983921 2 0.5714322996 15.5494638543 3 0.8061735764 21.9370989272 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.380842695894813 @@ 4 2 -112.357375846240828 @@ 4 3 -112.122634569440464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0590 % Double Excitation Contribution (+/-): 0.1660 % / 0.7750 % ||T1||/||T2|| : 10.2604 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 | 34 | | 0.636479 | | 2 3 | 2 1 | 35 | | -0.260512 | | 3 2 | 1 1 | 19 | | 0.636480 | | 3 2 | 2 1 | 20 | | -0.260511 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.019988 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.019988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3211 % Double Excitation Contribution (+/-): 0.1916 % / 1.4873 % ||T1||/||T2|| : 7.6527 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 | 34 | | -0.644408 | | 2 3 | 2 1 | 35 | | 0.247442 | | 3 2 | 1 1 | 19 | | 0.644407 | | 3 2 | 2 1 | 20 | | -0.247442 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.053676 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.028742 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.028742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2644 % Double Excitation Contribution (+/-): 0.2415 % / 1.4941 % ||T1||/||T2|| : 7.5243 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 | 34 | | 0.259181 | | 2 3 | 2 1 | 35 | | 0.648401 | | 3 2 | 1 1 | 19 | | 0.259152 | | 3 2 | 2 1 | 20 | | 0.648320 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.035565 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.035566 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.026683 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.026680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198257 Printed all double excitations greater than 0.026349 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -112.9288081458364275 Iter. 1: Coupled cluster CC3 energy : -112.9405688531398084 Iter. 2: Coupled cluster CC3 energy : -112.9404070165526690 Iter. 3: Coupled cluster CC3 energy : -112.9407053549267204 Iter. 4: Coupled cluster CC3 energy : -112.9407533735046769 Iter. 5: Coupled cluster CC3 energy : -112.9407464263405529 Iter. 6: Coupled cluster CC3 energy : -112.9407474391525028 Iter. 7: Coupled cluster CC3 energy : -112.9407474685665278 Iter. 8: Coupled cluster CC3 energy : -112.9407474516480363 Iter. 9: Coupled cluster CC3 energy : -112.9407474431780258 CC3 energy converged to within 0.10D-07 is -112.940747443178 Final 2-norm of the CC vector function: 2.81776192D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5953001076 Total RSTAR energy: -112.9288081458 Total CC3 energy: -112.9407474432 +--------------------------------------------+ ! 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: 13665 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= 0.581892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4952615867 13.4767533196 2 0.5730977057 15.5947818586 3 0.5789875095 15.7550515741 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.445485856497598 @@ 1 2 -112.367649737515777 @@ 1 3 -112.361759933664800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7241 % Double Excitation Contribution : 6.2759 % ||T1||/||T2|| : 3.8644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.954954 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.077532 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.089762 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.051813 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.055064 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.088662 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.055064 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.088662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193622 Printed all double excitations greater than 0.050104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1021 % Double Excitation Contribution : 4.8979 % ||T1||/||T2|| : 4.4064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.949675 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.045458 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.112513 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.051061 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.051061 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.058766 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.058766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195041 Printed all double excitations greater than 0.044263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9534 % Double Excitation Contribution : 6.0466 % ||T1||/||T2|| : 3.9419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.635240 | | 2 2 | 2 1 | 83 | | 0.233215 | | 3 3 | 1 1 | 97 | | 0.635240 | | 3 3 | 2 1 | 98 | | -0.233215 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.055666 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.055666 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.066668 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.066992 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.066668 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.066992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.193859 Printed all double excitations greater than 0.049180 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= 0.578988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495266 13.476873 2 0.573101 15.594858 3 0.578990 15.755127 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.361757153003765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7241 % Double Excitation Contribution : 6.2759 % ||T1||/||T2|| : 3.8644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.954954 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.077532 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.089762 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.051813 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.055064 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.088662 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.055064 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.088662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193622 Printed all double excitations greater than 0.050104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1021 % Double Excitation Contribution : 4.8979 % ||T1||/||T2|| : 4.4064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.949674 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.045458 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.112513 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.051061 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.051061 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.058766 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.058766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195041 Printed all double excitations greater than 0.044263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9534 % Double Excitation Contribution : 6.0466 % ||T1||/||T2|| : 3.9419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.635240 | | 2 2 | 2 1 | 83 | | 0.233215 | | 3 3 | 1 1 | 97 | | 0.635240 | | 3 3 | 2 1 | 98 | | -0.233215 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.055666 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.055666 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.066668 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.066992 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.066668 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.066992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.193859 Printed all double excitations greater than 0.049180 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= 0.573101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495275 13.477114 2 0.573106 15.595012 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.367641280912395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7241 % Double Excitation Contribution : 6.2759 % ||T1||/||T2|| : 3.8644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.954954 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.077532 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.089762 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.051813 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.055064 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.088662 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.055064 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.088662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193622 Printed all double excitations greater than 0.050104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1020 % Double Excitation Contribution : 4.8980 % ||T1||/||T2|| : 4.4064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.949673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.045460 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.112512 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.051061 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.051061 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.058766 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.058766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195041 Printed all double excitations greater than 0.044263 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495455 13.482022 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495455 13.482015 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.445292475598819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7584 % Double Excitation Contribution : 6.2416 % ||T1||/||T2|| : 3.8758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.955126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.077133 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.089521 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.051724 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.054907 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.088383 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.054907 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.088383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193658 Printed all double excitations greater than 0.049966 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.523363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4658767852 12.6771521969 2 0.5070088125 13.7964115935 3 0.5218662876 14.2007040579 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.474870657965155 @@ 1 2 -112.433738630725571 @@ 1 3 -112.418881155586263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5472 % Double Excitation Contribution (+/-): 0.2541 % / 1.1987 % ||T1||/||T2|| : 8.2361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.943278 | | 1 1 | 2 3 | 56 | | -0.264251 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035463 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.025850 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.026150 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.041450 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.026150 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.041450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1103 % Double Excitation Contribution (+/-): 0.2384 % / 0.6512 % ||T1||/||T2|| : 10.5547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.212648 | | 1 1 | 2 3 | 56 | | 0.668045 | | 2 2 | 1 1 | 82 | | -0.432156 | | 2 2 | 2 1 | 83 | | 0.203766 | | 3 3 | 1 1 | 97 | | -0.432149 | | 3 3 | 2 1 | 98 | | 0.203763 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030361 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.024388 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.024388 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.021729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9221 % Double Excitation Contribution (+/-): 0.2674 % / 0.8105 % ||T1||/||T2|| : 9.5799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.668864 | | 2 2 | 1 1 | 82 | | 0.461318 | | 3 3 | 1 1 | 97 | | 0.461309 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.027889 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.023929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020764 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= 0.521866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465878 12.677188 2 0.507009 13.796403 3 0.521866 14.200705 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 -112.418881113424732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5472 % Double Excitation Contribution (+/-): 0.2541 % / 1.1987 % ||T1||/||T2|| : 8.2361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.943279 | | 1 1 | 2 3 | 56 | | -0.264247 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035463 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.025850 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.026150 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.041450 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.026150 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.041450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1103 % Double Excitation Contribution (+/-): 0.2384 % / 0.6512 % ||T1||/||T2|| : 10.5547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.212644 | | 1 1 | 2 3 | 56 | | 0.668017 | | 2 2 | 1 1 | 82 | | -0.432174 | | 2 2 | 2 1 | 83 | | 0.203773 | | 3 3 | 1 1 | 97 | | -0.432167 | | 3 3 | 2 1 | 98 | | 0.203770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030360 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.024388 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.024387 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.021730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9221 % Double Excitation Contribution (+/-): 0.2674 % / 0.8105 % ||T1||/||T2|| : 9.5799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.668907 | | 2 2 | 1 1 | 82 | | 0.461291 | | 3 3 | 1 1 | 97 | | 0.461281 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.027891 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.023927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020764 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= 0.507009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465891 12.677539 2 0.507005 13.796321 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.433741961594123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5472 % Double Excitation Contribution (+/-): 0.2541 % / 1.1987 % ||T1||/||T2|| : 8.2361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.943288 | | 1 1 | 2 3 | 56 | | -0.264218 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035465 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.025850 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.026150 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.041450 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.026150 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.041450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1103 % Double Excitation Contribution (+/-): 0.2384 % / 0.6512 % ||T1||/||T2|| : 10.5547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.212658 | | 1 1 | 2 3 | 56 | | 0.668013 | | 2 2 | 1 1 | 82 | | -0.432174 | | 2 2 | 2 1 | 83 | | 0.203772 | | 3 3 | 1 1 | 97 | | -0.432167 | | 3 3 | 2 1 | 98 | | 0.203769 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030361 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.024387 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.024387 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.021730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018864 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.465891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465990 12.680241 Converged root to diff. -0.000099 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.474757134963724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5508 % Double Excitation Contribution (+/-): 0.2535 % / 1.1958 % ||T1||/||T2|| : 8.2464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.943313 | | 1 1 | 2 3 | 56 | | -0.264198 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035402 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.025828 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.026122 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.041388 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.026122 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.041388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024077 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.624097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4030338897 10.9671100223 2 0.5970201514 16.2457447215 3 0.6216281579 16.9153626407 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.537713553477886 @@ 2 2 -112.343727291754817 @@ 2 3 -112.319119285266851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8032 % Double Excitation Contribution : 6.1968 % ||T1||/||T2|| : 3.8907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.934199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.072399 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072673 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.059580 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.088086 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.061732 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.051582 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.055989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.193704 Printed all double excitations greater than 0.049787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1111 % Double Excitation Contribution : 5.8889 % ||T1||/||T2|| : 3.9977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.309949 | | 2 1 | 1 3 | 31 | | 0.212285 | | 2 1 | 2 3 | 32 | | 0.872682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.063908 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.120465 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.055812 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.050986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.194022 Printed all double excitations greater than 0.048534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9808 % Double Excitation Contribution : 8.0192 % ||T1||/||T2|| : 3.3868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.839376 | | 2 1 | 2 2 | 17 | | -0.235955 | | 2 1 | 2 3 | 32 | | -0.361246 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.117821 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.088667 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.057196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.191813 Printed all double excitations greater than 0.056636 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= 0.621628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403038 10.967235 2 0.597024 16.245841 3 0.621628 16.915350 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.319119751189916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8033 % Double Excitation Contribution : 6.1967 % ||T1||/||T2|| : 3.8907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.934198 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.072399 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072672 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.059580 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.088086 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.061732 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.051582 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.055989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.193704 Printed all double excitations greater than 0.049786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1110 % Double Excitation Contribution : 5.8890 % ||T1||/||T2|| : 3.9976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.310014 | | 2 1 | 1 3 | 31 | | 0.212287 | | 2 1 | 2 3 | 32 | | 0.872654 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.063908 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.120463 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.055809 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.050984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.194022 Printed all double excitations greater than 0.048535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9810 % Double Excitation Contribution : 8.0190 % ||T1||/||T2|| : 3.3868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.839348 | | 2 1 | 2 2 | 17 | | -0.235942 | | 2 1 | 2 3 | 32 | | -0.361325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.117817 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.088665 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.057195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.191813 Printed all double excitations greater than 0.056636 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= 0.597024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403092 10.968685 2 0.597068 16.247052 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.343679260823222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8102 % Double Excitation Contribution : 6.1898 % ||T1||/||T2|| : 3.8930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.934222 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.072299 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072619 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.059557 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.088039 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.061691 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.051551 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.055941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.193711 Printed all double excitations greater than 0.049758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1222 % Double Excitation Contribution : 5.8778 % ||T1||/||T2|| : 4.0016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.310107 | | 2 1 | 1 3 | 31 | | 0.212337 | | 2 1 | 2 3 | 32 | | 0.872665 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.063771 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.120338 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.055755 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.050967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.194033 Printed all double excitations greater than 0.048489 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403467 10.978905 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403467 10.978888 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.537280707292709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8684 % Double Excitation Contribution : 6.1316 % ||T1||/||T2|| : 3.9127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.934449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.071576 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072336 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.059392 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.087478 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.061310 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.051232 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.055557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.193771 Printed all double excitations greater than 0.049524 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.575236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3148067945 8.5663286370 2 0.5705643700 15.5258462892 3 0.5742852465 15.6270964884 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.625940648678352 @@ 2 2 -112.370183073154109 @@ 2 3 -112.366462196687991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0397 % Double Excitation Contribution (+/-): 0.1476 % / 0.8128 % ||T1||/||T2|| : 10.1553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.914503 | | 2 1 | 2 3 | 32 | | -0.356958 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025437 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.028624 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.027626 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.025718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5631 % Double Excitation Contribution (+/-): 0.2534 % / 1.1835 % ||T1||/||T2|| : 8.2821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.249619 | | 2 1 | 1 3 | 31 | | -0.343588 | | 2 1 | 2 3 | 32 | | -0.880455 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.042552 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.033553 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.034773 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.024282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0023 % Double Excitation Contribution (+/-): 0.4054 % / 1.5924 % ||T1||/||T2|| : 7.0041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.867772 | | 2 1 | 2 2 | 17 | | -0.353830 | | 2 1 | 2 3 | 32 | | 0.230644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.034808 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.031627 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.045382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028268 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= 0.574285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314808 8.566359 2 0.570565 15.525858 3 0.574282 15.627019 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.366465043701879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0397 % Double Excitation Contribution (+/-): 0.1476 % / 0.8128 % ||T1||/||T2|| : 10.1553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.914502 | | 2 1 | 2 3 | 32 | | -0.356959 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025437 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.028624 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.027626 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.025718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5630 % Double Excitation Contribution (+/-): 0.2535 % / 1.1835 % ||T1||/||T2|| : 8.2819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.249862 | | 2 1 | 1 3 | 31 | | -0.343555 | | 2 1 | 2 3 | 32 | | -0.880388 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.042547 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.033551 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.034771 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.024281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0023 % Double Excitation Contribution (+/-): 0.4053 % / 1.5923 % ||T1||/||T2|| : 7.0042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.867710 | | 2 1 | 2 2 | 17 | | -0.353811 | | 2 1 | 2 3 | 32 | | 0.230871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.034805 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.031624 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.045378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028268 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= 0.570565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314812 8.566476 2 0.570566 15.525902 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.370181028102408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0397 % Double Excitation Contribution (+/-): 0.1476 % / 0.8128 % ||T1||/||T2|| : 10.1553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.914502 | | 2 1 | 2 3 | 32 | | -0.356958 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025437 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.028624 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.027626 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.025718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5630 % Double Excitation Contribution (+/-): 0.2535 % / 1.1835 % ||T1||/||T2|| : 8.2819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.249861 | | 2 1 | 1 3 | 31 | | -0.343550 | | 2 1 | 2 3 | 32 | | -0.880390 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.042547 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.033551 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.034771 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.024281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023975 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315237 8.578022 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315236 8.578011 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 -112.625511344189761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0491 % Double Excitation Contribution (+/-): 0.1465 % / 0.8044 % ||T1||/||T2|| : 10.2061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.914481 | | 2 1 | 2 3 | 32 | | -0.357105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025160 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.028461 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.027413 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.025513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019503 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.624097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4030338897 10.9671100223 2 0.5970201514 16.2457447215 3 0.6216281579 16.9153626407 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.537713553477900 @@ 3 2 -112.343727291754803 @@ 3 3 -112.319119285266851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8032 % Double Excitation Contribution : 6.1968 % ||T1||/||T2|| : 3.8907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.934199 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.072399 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072673 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.059580 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.051582 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.055989 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.088086 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.061732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.193704 Printed all double excitations greater than 0.049787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1111 % Double Excitation Contribution : 5.8889 % ||T1||/||T2|| : 3.9977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.309949 | | 3 1 | 1 3 | 31 | | 0.212285 | | 3 1 | 2 3 | 32 | | 0.872682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.063908 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.120465 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.055812 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.050986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.194022 Printed all double excitations greater than 0.048534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9808 % Double Excitation Contribution : 8.0192 % ||T1||/||T2|| : 3.3868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.839376 | | 3 1 | 2 2 | 17 | | -0.235955 | | 3 1 | 2 3 | 32 | | -0.361246 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.088667 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.117821 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.057196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.191813 Printed all double excitations greater than 0.056636 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= 0.621628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403038 10.967235 2 0.597024 16.245841 3 0.621628 16.915350 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.319119751189930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8033 % Double Excitation Contribution : 6.1967 % ||T1||/||T2|| : 3.8907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.934198 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.072399 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072672 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.059580 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.051582 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.055989 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.088086 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.061732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.193704 Printed all double excitations greater than 0.049786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1110 % Double Excitation Contribution : 5.8890 % ||T1||/||T2|| : 3.9976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.310014 | | 3 1 | 1 3 | 31 | | 0.212287 | | 3 1 | 2 3 | 32 | | 0.872654 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.063908 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.120463 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.055809 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.050984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.194022 Printed all double excitations greater than 0.048535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9810 % Double Excitation Contribution : 8.0190 % ||T1||/||T2|| : 3.3868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.839348 | | 3 1 | 2 2 | 17 | | -0.235942 | | 3 1 | 2 3 | 32 | | -0.361325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.088665 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.117817 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.057195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.191813 Printed all double excitations greater than 0.056636 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= 0.597024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403092 10.968685 2 0.597068 16.247052 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.343679260823194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8102 % Double Excitation Contribution : 6.1898 % ||T1||/||T2|| : 3.8930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.934222 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.072299 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072619 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.059557 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.051551 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.055941 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.088039 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.061691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.193711 Printed all double excitations greater than 0.049758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1222 % Double Excitation Contribution : 5.8778 % ||T1||/||T2|| : 4.0016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.310107 | | 3 1 | 1 3 | 31 | | 0.212337 | | 3 1 | 2 3 | 32 | | 0.872665 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.063771 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.120338 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.055755 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.050967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.194033 Printed all double excitations greater than 0.048489 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403467 10.978905 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403467 10.978888 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.537280707292723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8684 % Double Excitation Contribution : 6.1316 % ||T1||/||T2|| : 3.9127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.934449 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.071576 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072336 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.059392 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.051232 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.055557 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.087478 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.061310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.193771 Printed all double excitations greater than 0.049524 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.575236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3148067945 8.5663286370 2 0.5705643700 15.5258462892 3 0.5742852465 15.6270964884 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.625940648678366 @@ 3 2 -112.370183073154095 @@ 3 3 -112.366462196688005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0397 % Double Excitation Contribution (+/-): 0.1476 % / 0.8128 % ||T1||/||T2|| : 10.1553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.914503 | | 3 1 | 2 3 | 32 | | -0.356958 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025437 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.028624 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.027626 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.025718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5631 % Double Excitation Contribution (+/-): 0.2534 % / 1.1835 % ||T1||/||T2|| : 8.2821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.249619 | | 3 1 | 1 3 | 31 | | -0.343588 | | 3 1 | 2 3 | 32 | | -0.880455 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.042552 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.033553 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.034773 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.024282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0023 % Double Excitation Contribution (+/-): 0.4054 % / 1.5924 % ||T1||/||T2|| : 7.0041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.867772 | | 3 1 | 2 2 | 17 | | -0.353830 | | 3 1 | 2 3 | 32 | | 0.230644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.045382 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.034808 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.031627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028268 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= 0.574285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314808 8.566359 2 0.570565 15.525858 3 0.574282 15.627019 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.366465043701893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0397 % Double Excitation Contribution (+/-): 0.1476 % / 0.8128 % ||T1||/||T2|| : 10.1553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.914502 | | 3 1 | 2 3 | 32 | | -0.356959 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025437 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.028624 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.027626 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.025718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5630 % Double Excitation Contribution (+/-): 0.2535 % / 1.1835 % ||T1||/||T2|| : 8.2819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.249862 | | 3 1 | 1 3 | 31 | | -0.343555 | | 3 1 | 2 3 | 32 | | -0.880388 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.042547 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.033551 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.034771 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.024281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0023 % Double Excitation Contribution (+/-): 0.4053 % / 1.5923 % ||T1||/||T2|| : 7.0042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.867710 | | 3 1 | 2 2 | 17 | | -0.353811 | | 3 1 | 2 3 | 32 | | 0.230871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.045378 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.034805 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.031624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028268 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= 0.570565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314812 8.566476 2 0.570566 15.525902 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.370181028102394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0397 % Double Excitation Contribution (+/-): 0.1476 % / 0.8128 % ||T1||/||T2|| : 10.1553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.914502 | | 3 1 | 2 3 | 32 | | -0.356958 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025437 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.028624 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.027626 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.025718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5630 % Double Excitation Contribution (+/-): 0.2535 % / 1.1835 % ||T1||/||T2|| : 8.2819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.249861 | | 3 1 | 1 3 | 31 | | -0.343550 | | 3 1 | 2 3 | 32 | | -0.880390 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.042547 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.033551 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.034771 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.024281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023975 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315237 8.578022 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315236 8.578011 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 -112.625511344189775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0491 % Double Excitation Contribution (+/-): 0.1465 % / 0.8044 % ||T1||/||T2|| : 10.2061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.914481 | | 3 1 | 2 3 | 32 | | -0.357105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025160 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.028461 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.027413 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.025513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019503 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 0.815433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5761466473 15.6777477798 2 0.5785222370 15.7423908662 3 0.8121831198 22.1006269205 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.364600795921078 @@ 4 2 -112.362225206135619 @@ 4 3 -112.128564323424385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6087 % Double Excitation Contribution : 4.3913 % ||T1||/||T2|| : 4.6661 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 | 34 | | 0.636582 | | 2 3 | 2 1 | 35 | | -0.241596 | | 3 2 | 1 1 | 19 | | -0.636582 | | 3 2 | 2 1 | 20 | | 0.241596 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.049258 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.049258 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.049258 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.049258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195559 Printed all double excitations greater than 0.041911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2051 % Double Excitation Contribution : 7.7949 % ||T1||/||T2|| : 3.4393 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 | 34 | | 0.629303 | | 2 3 | 2 1 | 35 | | -0.230935 | | 3 2 | 1 1 | 19 | | 0.629303 | | 3 2 | 2 1 | 20 | | -0.230935 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.135499 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.067538 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.067538 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.060330 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.060330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.192047 Printed all double excitations greater than 0.055839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3442 % Double Excitation Contribution : 10.6558 % ||T1||/||T2|| : 2.8956 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 | 34 | | 0.248180 | | 2 3 | 2 1 | 35 | | 0.612235 | | 3 2 | 1 1 | 19 | | 0.248180 | | 3 2 | 2 1 | 20 | | 0.612237 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.095903 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.098683 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.098683 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.089243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.189044 Printed all double excitations greater than 0.065286 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= 0.812183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576149 15.677815 2 0.578528 15.742553 3 0.812187 22.100726 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.128560674760408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6087 % Double Excitation Contribution : 4.3913 % ||T1||/||T2|| : 4.6661 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 | 34 | | 0.636582 | | 2 3 | 2 1 | 35 | | -0.241596 | | 3 2 | 1 1 | 19 | | -0.636582 | | 3 2 | 2 1 | 20 | | 0.241596 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.049258 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.049258 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.049258 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.049258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195559 Printed all double excitations greater than 0.041911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2052 % Double Excitation Contribution : 7.7948 % ||T1||/||T2|| : 3.4393 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 | 34 | | 0.629305 | | 2 3 | 2 1 | 35 | | -0.230929 | | 3 2 | 1 1 | 19 | | 0.629305 | | 3 2 | 2 1 | 20 | | -0.230929 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.135498 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.067537 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.067537 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.060330 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.060330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.192047 Printed all double excitations greater than 0.055838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3440 % Double Excitation Contribution : 10.6560 % ||T1||/||T2|| : 2.8956 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 | 34 | | 0.248164 | | 2 3 | 2 1 | 35 | | 0.612241 | | 3 2 | 1 1 | 19 | | 0.248165 | | 3 2 | 2 1 | 20 | | 0.612243 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.095906 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.098684 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.098685 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.089244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.189044 Printed all double excitations greater than 0.065287 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= 0.578528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576396 15.684526 2 0.578993 15.755201 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= 0.578993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576395 15.684518 2 0.578992 15.755182 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.361755158677411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6683 % Double Excitation Contribution : 4.3317 % ||T1||/||T2|| : 4.6995 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 | 34 | | 0.636798 | | 2 3 | 2 1 | 35 | | -0.241690 | | 3 2 | 1 1 | 19 | | -0.636798 | | 3 2 | 2 1 | 20 | | 0.241690 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.048605 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.048605 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.048605 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.048605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195620 Printed all double excitations greater than 0.041625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3875 % Double Excitation Contribution : 7.6125 % ||T1||/||T2|| : 3.4837 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 | 34 | | 0.629917 | | 2 3 | 2 1 | 35 | | -0.231285 | | 3 2 | 1 1 | 19 | | 0.629917 | | 3 2 | 2 1 | 20 | | -0.231285 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.132193 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.066421 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.066421 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.059653 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.059653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.192237 Printed all double excitations greater than 0.055181 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.576395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576397 15.684567 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.364350185266304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6683 % Double Excitation Contribution : 4.3317 % ||T1||/||T2|| : 4.6995 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 | 34 | | 0.636798 | | 2 3 | 2 1 | 35 | | -0.241690 | | 3 2 | 1 1 | 19 | | -0.636798 | | 3 2 | 2 1 | 20 | | 0.241690 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.048605 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.048605 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.048605 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.048605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195620 Printed all double excitations greater than 0.041625 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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= 0.806174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5476320358 14.9018257327 2 0.5679104462 15.4536293494 3 0.8037832284 21.8720542491 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.393115407346272 @@ 4 2 -112.372836996939753 @@ 4 3 -112.136964214794915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8718 % Double Excitation Contribution (+/-): 0.1968 % / 0.9314 % ||T1||/||T2|| : 9.3615 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 | 34 | | 0.636983 | | 2 3 | 2 1 | 35 | | -0.257452 | | 3 2 | 1 1 | 19 | | 0.636983 | | 3 2 | 2 1 | 20 | | -0.257452 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.023636 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.023636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7413 % Double Excitation Contribution (+/-): 0.2326 % / 2.0261 % ||T1||/||T2|| : 6.5782 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 | 34 | | -0.643259 | | 2 3 | 2 1 | 35 | | 0.244172 | | 3 2 | 1 1 | 19 | | 0.643259 | | 3 2 | 2 1 | 20 | | -0.244172 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.071857 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.035742 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.035742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197728 Printed all double excitations greater than 0.030058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6088 % Double Excitation Contribution (+/-): 0.3166 % / 2.0746 % ||T1||/||T2|| : 6.3890 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 | 34 | | 0.257491 | | 2 3 | 2 1 | 35 | | 0.646570 | | 3 2 | 1 1 | 19 | | 0.257471 | | 3 2 | 2 1 | 20 | | 0.646521 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.043884 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.043880 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.033803 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.033801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197594 Printed all double excitations greater than 0.030927 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= 0.803783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547630 14.901781 2 0.567910 15.453631 3 0.803785 21.872098 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.136962615193639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8718 % Double Excitation Contribution (+/-): 0.1968 % / 0.9314 % ||T1||/||T2|| : 9.3615 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 | 34 | | 0.636985 | | 2 3 | 2 1 | 35 | | -0.257449 | | 3 2 | 1 1 | 19 | | 0.636985 | | 3 2 | 2 1 | 20 | | -0.257449 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.023636 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.023636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7413 % Double Excitation Contribution (+/-): 0.2326 % / 2.0261 % ||T1||/||T2|| : 6.5782 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 | 34 | | -0.643259 | | 2 3 | 2 1 | 35 | | 0.244172 | | 3 2 | 1 1 | 19 | | 0.643259 | | 3 2 | 2 1 | 20 | | -0.244172 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.071857 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.035742 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.035742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197728 Printed all double excitations greater than 0.030058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6092 % Double Excitation Contribution (+/-): 0.3165 % / 2.0743 % ||T1||/||T2|| : 6.3896 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 | 34 | | 0.257491 | | 2 3 | 2 1 | 35 | | 0.646571 | | 3 2 | 1 1 | 19 | | 0.257471 | | 3 2 | 2 1 | 20 | | 0.646523 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.043878 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.043875 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.033803 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.033800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030924 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= 0.567910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547776 14.905738 2 0.568401 15.466977 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= 0.568401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547776 14.905744 2 0.568401 15.466977 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 -112.372346493600006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8868 % Double Excitation Contribution (+/-): 0.1945 % / 0.9187 % ||T1||/||T2|| : 9.4251 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 | 34 | | 0.637022 | | 2 3 | 2 1 | 35 | | -0.257553 | | 3 2 | 1 1 | 19 | | 0.637022 | | 3 2 | 2 1 | 20 | | -0.257553 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.023311 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.023311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7998 % Double Excitation Contribution (+/-): 0.2294 % / 1.9709 % ||T1||/||T2|| : 6.6670 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 | 34 | | -0.643420 | | 2 3 | 2 1 | 35 | | 0.244401 | | 3 2 | 1 1 | 19 | | 0.643420 | | 3 2 | 2 1 | 20 | | -0.244401 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.069952 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.035097 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.035097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197788 Printed all double excitations greater than 0.029666 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547789 14.906093 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.392958595643918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8878 % Double Excitation Contribution (+/-): 0.1943 % / 0.9179 % ||T1||/||T2|| : 9.4293 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 | 34 | | 0.637024 | | 2 3 | 2 1 | 35 | | -0.257564 | | 3 2 | 1 1 | 19 | | 0.637024 | | 3 2 | 2 1 | 20 | | -0.257564 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.023293 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.023293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021092 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.5953001076 Total MP2 energy: -112.9190129536 Total CC2 energy: -112.9217830915 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5018193 | 13.65520 | 110136.594 | 96.52 | | ^1A1 | 2 | 0.5819988 | 15.83699 | 127733.964 | 97.66 | | ^1A1 | 3 | 0.5931944 | 16.14164 | 130191.124 | 97.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4709337 | 12.81476 | 103358.007 | 99.14 | | ^3A1 | 2 | 0.5104207 | 13.88926 | 112024.405 | 99.44 | | ^3A1 | 3 | 0.5280246 | 14.36828 | 115888.009 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4099749 | 11.15599 | 89979.094 | 96.68 | | ^1B1 | 2 | 0.6026721 | 16.39954 | 132271.233 | 96.79 | | ^1B1 | 3 | 0.6223860 | 16.93598 | 136597.935 | 95.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3170149 | 8.62642 | 69576.735 | 99.44 | | ^3B1 | 2 | 0.5725641 | 15.58026 | 125663.300 | 98.66 | | ^3B1 | 3 | 0.5779873 | 15.72784 | 126853.553 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4099749 | 11.15599 | 89979.094 | 96.68 | | ^1B2 | 2 | 0.6026721 | 16.39954 | 132271.233 | 96.79 | | ^1B2 | 3 | 0.6223860 | 16.93598 | 136597.935 | 95.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3170149 | 8.62642 | 69576.735 | 99.44 | | ^3B2 | 2 | 0.5725641 | 15.58026 | 125663.300 | 98.66 | | ^3B2 | 3 | 0.5779873 | 15.72784 | 126853.553 | 99.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5837877 | 15.88567 | 128126.599 | 97.30 | | ^1A2 | 2 | 0.5931948 | 16.14165 | 130191.204 | 96.87 | | ^1A2 | 3 | 0.8234862 | 22.40820 | 180734.319 | 96.11 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5541987 | 15.08051 | 121632.544 | 99.24 | | ^3A2 | 2 | 0.5831277 | 15.86771 | 127981.745 | 99.04 | | ^3A2 | 3 | 0.8137368 | 22.14290 | 178594.578 | 98.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.4199638396 2 ^1A1 -112.3397843253 3 ^1A1 -112.3285886763 1 ^3A1 -112.4508493574 2 ^3A1 -112.4113623420 3 ^3A1 -112.3937584648 1 ^1B1 -112.5118081681 2 ^1B1 -112.3191110053 3 ^1B1 -112.2993971003 1 ^3B1 -112.6047681601 2 ^3B1 -112.3492189637 3 ^3B1 -112.3437957721 1 ^1B2 -112.5118081681 2 ^1B2 -112.3191110053 3 ^1B2 -112.2993971003 1 ^3B2 -112.6047681601 2 ^3B2 -112.3492189637 3 ^3B2 -112.3437957721 1 ^1A2 -112.3379953446 2 ^1A2 -112.3285883134 3 ^1A2 -112.0982969344 1 ^3A2 -112.3675844384 2 ^3A2 -112.3386553487 3 ^3A2 -112.1080463125 Total SCF energy: -112.5953001076 Total RSTAR energy: -112.9217830915 Total CCSD energy: -112.9288081458 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4994948 | 13.59194 | 109626.427 | 94.85 | | ^1A1 | 2 | 0.5763644 | 15.68367 | 126497.354 | 95.81 | | ^1A1 | 3 | 0.5818917 | 15.83408 | 127710.472 | 95.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4697848 | 12.78349 | 103105.846 | 98.80 | | ^3A1 | 2 | 0.5070602 | 13.79781 | 111286.846 | 99.24 | | ^3A1 | 3 | 0.5233632 | 14.24144 | 114864.937 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4060155 | 11.04824 | 89110.100 | 94.83 | | ^1B1 | 2 | 0.6001110 | 16.32985 | 131709.134 | 95.24 | | ^1B1 | 3 | 0.6240972 | 16.98255 | 136973.498 | 94.13 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3164756 | 8.61174 | 69458.361 | 99.19 | | ^3B1 | 2 | 0.5730522 | 15.59354 | 125770.412 | 98.75 | | ^3B1 | 3 | 0.5752362 | 15.65297 | 126249.742 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4060155 | 11.04824 | 89110.100 | 94.83 | | ^1B2 | 2 | 0.6001110 | 16.32985 | 131709.134 | 95.24 | | ^1B2 | 3 | 0.6240972 | 16.98255 | 136973.498 | 94.13 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3164756 | 8.61174 | 69458.361 | 99.19 | | ^3B2 | 2 | 0.5730522 | 15.59354 | 125770.412 | 98.75 | | ^3B2 | 3 | 0.5752362 | 15.65297 | 126249.742 | 98.54 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5779672 | 15.72729 | 126849.131 | 96.35 | | ^1A2 | 2 | 0.5818921 | 15.83409 | 127710.556 | 94.04 | | ^1A2 | 3 | 0.8154328 | 22.18906 | 178966.820 | 93.93 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5479654 | 14.91090 | 120264.514 | 99.06 | | ^3A2 | 2 | 0.5714323 | 15.54946 | 125414.892 | 98.32 | | ^3A2 | 3 | 0.8061736 | 21.93710 | 176934.647 | 98.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.4293133890 2 ^1A1 -112.3524437853 3 ^1A1 -112.3469164151 1 ^3A1 -112.4590233387 2 ^3A1 -112.4217479613 3 ^3A1 -112.4054449807 1 ^1B1 -112.5227926524 2 ^1B1 -112.3286971718 3 ^1B1 -112.3047109624 1 ^3B1 -112.6123325633 2 ^3B1 -112.3557559792 3 ^3B1 -112.3535719912 1 ^1B2 -112.5227926524 2 ^1B2 -112.3286971718 3 ^1B2 -112.3047109624 1 ^3B2 -112.6123325633 2 ^3B2 -112.3557559792 3 ^3B2 -112.3535719912 1 ^1A2 -112.3508409754 2 ^1A2 -112.3469160339 3 ^1A2 -112.1133753065 1 ^3A2 -112.3808426959 2 ^3A2 -112.3573758462 3 ^3A2 -112.1226345694 Total SCF energy: -112.5953001076 Total RSTAR energy: -112.9288081458 Total CC3 energy: -112.9407474432 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4954550 | 13.48202 | 108739.795 | 93.76 | | ^1A1 | 2 | 0.5731062 | 15.59501 | 125782.263 | 95.10 | | ^1A1 | 3 | 0.5789903 | 15.75513 | 127073.679 | 93.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4659903 | 12.68024 | 102273.050 | 98.55 | | ^3A1 | 2 | 0.5070055 | 13.79632 | 111274.840 | 99.11 | | ^3A1 | 3 | 0.5218663 | 14.20071 | 114536.419 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4034667 | 10.97889 | 88550.712 | 93.87 | | ^1B1 | 2 | 0.5970682 | 16.24705 | 131041.318 | 94.12 | | ^1B1 | 3 | 0.6216277 | 16.91535 | 136431.507 | 91.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3152361 | 8.57801 | 69186.326 | 99.05 | | ^3B1 | 2 | 0.5705664 | 15.52590 | 125224.852 | 98.56 | | ^3B1 | 3 | 0.5742824 | 15.62702 | 126040.417 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4034667 | 10.97889 | 88550.712 | 93.87 | | ^1B2 | 2 | 0.5970682 | 16.24705 | 131041.318 | 94.12 | | ^1B2 | 3 | 0.6216277 | 16.91535 | 136431.507 | 91.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3152361 | 8.57801 | 69186.326 | 99.05 | | ^3B2 | 2 | 0.5705664 | 15.52590 | 125224.852 | 98.56 | | ^3B2 | 3 | 0.5742824 | 15.62702 | 126040.417 | 98.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5763973 | 15.68457 | 126504.575 | 95.67 | | ^1A2 | 2 | 0.5789923 | 15.75518 | 127074.117 | 92.39 | | ^1A2 | 3 | 0.8121868 | 22.10073 | 178254.390 | 89.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5477888 | 14.90609 | 120225.754 | 98.89 | | ^3A2 | 2 | 0.5684009 | 15.46698 | 124749.588 | 97.80 | | ^3A2 | 3 | 0.8037848 | 21.87210 | 176410.377 | 97.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.4452924756 2 ^1A1 -112.3676412809 3 ^1A1 -112.3617571530 1 ^3A1 -112.4747571350 2 ^3A1 -112.4337419616 3 ^3A1 -112.4188811134 1 ^1B1 -112.5372807073 2 ^1B1 -112.3436792608 3 ^1B1 -112.3191197512 1 ^3B1 -112.6255113442 2 ^3B1 -112.3701810281 3 ^3B1 -112.3664650437 1 ^1B2 -112.5372807073 2 ^1B2 -112.3436792608 3 ^1B2 -112.3191197512 1 ^3B2 -112.6255113442 2 ^3B2 -112.3701810281 3 ^3B2 -112.3664650437 1 ^1A2 -112.3643501853 2 ^1A2 -112.3617551587 3 ^1A2 -112.1285606748 1 ^3A2 -112.3929585956 2 ^3A2 -112.3723464936 3 ^3A2 -112.1369626152 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 8493.369 883.480 Date and time (Linux) : Wed Oct 9 15:27:04 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 21 minutes 34 seconds Total wall time used in DALTON: 14 minutes 44 seconds Date and time (Linux) : Wed Oct 9 15:27:04 2019 Host name : nazare063.cluster