************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:41:37 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 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.700 ******************************************************************* *********** 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 0.63 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.692551 -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 14:41:37 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 -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 : 0.384 0.077 .-----------------------------------. | --- 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 14:41:37 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 : 0.43 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 14:41:37 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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -112.9533504146705383 Iter. 1: Coupled cluster CC2 energy : -112.9532554145625767 Iter. 2: Coupled cluster CC2 energy : -112.9559295119660618 Iter. 3: Coupled cluster CC2 energy : -112.9563577971240704 Iter. 4: Coupled cluster CC2 energy : -112.9562748735068425 Iter. 5: Coupled cluster CC2 energy : -112.9562719992388793 Iter. 6: Coupled cluster CC2 energy : -112.9562742973087808 Iter. 7: Coupled cluster CC2 energy : -112.9562742686143508 Iter. 8: Coupled cluster CC2 energy : -112.9562742002986084 Iter. 9: Coupled cluster CC2 energy : -112.9562742028705600 CC2 energy converged to within 0.10D-07 is -112.956274202871 Final 2-norm of the CC vector function: 4.57212236D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5953001076 Total MP2 energy: -112.9533504147 Total CC2 energy: -112.9562742029 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5019626454 13.6590984043 2 0.5820884490 15.8394324305 3 0.5932147721 16.1421950836 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.454311557423154 @@ 1 2 -112.374185753850000 @@ 1 3 -112.363059430735021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5133 % Double Excitation Contribution : 3.4867 % ||T1||/||T2|| : 5.2612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.968566 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.063003 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.069790 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.040410 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.065794 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.040410 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.065794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196482 Printed all double excitations greater than 0.037345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6554 % Double Excitation Contribution : 2.3446 % ||T1||/||T2|| : 6.4538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.960447 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.081701 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.040502 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.040502 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.031581 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.031581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197641 Printed all double excitations greater than 0.030624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3782 % Double Excitation Contribution : 2.6218 % ||T1||/||T2|| : 6.0944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.650573 | | 2 2 | 2 1 | 137 | | 0.229279 | | 3 3 | 1 1 | 151 | | 0.650575 | | 3 3 | 2 1 | 152 | | -0.229281 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.042556 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.042558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197361 Printed all double excitations greater than 0.032384 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4712507267 12.8233845838 2 0.5106020570 13.8941887509 3 0.5280139673 14.3679909316 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.485023476157068 @@ 1 2 -112.445672145891137 @@ 1 3 -112.428260235600945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1398 % Double Excitation Contribution (+/-): 0.2297 % / 0.6305 % ||T1||/||T2|| : 10.7358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.941725 | | 1 1 | 2 5 | 110 | | -0.281370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.027515 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.020625 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (+) 9425 | 0.019662 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.029603 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (+) 11585 | 0.019662 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.029603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4328 % Double Excitation Contribution (+/-): 0.1755 % / 0.3917 % ||T1||/||T2|| : 13.2399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.238867 | | 1 1 | 2 5 | 110 | | 0.741980 | | 2 2 | 1 1 | 136 | | -0.375171 | | 3 3 | 1 1 | 151 | | -0.375154 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.024260 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.015461 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.018249 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.018249 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.015600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3307 % Double Excitation Contribution (+/-): 0.2276 % / 0.4417 % ||T1||/||T2|| : 12.1828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.579506 | | 2 2 | 1 1 | 136 | | 0.508939 | | 3 3 | 1 1 | 151 | | 0.508923 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.018340 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.022133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9245 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016362 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4096266390 11.1465078564 2 0.6022851306 16.3890120917 3 0.6214469449 16.9104315844 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.546647563871574 @@ 2 2 -112.353989072307968 @@ 2 3 -112.334827257946614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6786 % Double Excitation Contribution : 3.3214 % ||T1||/||T2|| : 5.3951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.945078 | | 2 1 | 2 5 | 62 | | -0.199898 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052677 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.053471 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.036569 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.040884 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.044149 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.050840 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.042588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196651 Printed all double excitations greater than 0.036450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7818 % Double Excitation Contribution : 3.2182 % ||T1||/||T2|| : 5.4839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.379899 | | 2 1 | 1 5 | 61 | | 0.237449 | | 2 1 | 2 5 | 62 | | 0.850866 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.049668 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072257 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.036269 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.038053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196755 Printed all double excitations greater than 0.035879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4524 % Double Excitation Contribution : 4.5476 % ||T1||/||T2|| : 4.5814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.836112 | | 2 1 | 2 4 | 47 | | -0.206890 | | 2 1 | 2 5 | 62 | | -0.434024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.089171 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.042945 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.074274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195399 Printed all double excitations greater than 0.042650 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3167980111 8.6205123977 2 0.5720475974 15.5662069585 3 0.5777348355 15.7209645789 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.639476191744819 @@ 2 2 -112.384226605498000 @@ 2 3 -112.378539367420402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4340 % Double Excitation Contribution (+/-): 0.1360 % / 0.4300 % ||T1||/||T2|| : 13.2543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.914155 | | 2 1 | 2 5 | 62 | | -0.362404 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016242 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.019753 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.017033 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.017223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.015047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6414 % Double Excitation Contribution (+/-): 0.4115 % / 0.9471 % ||T1||/||T2|| : 8.5210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.857088 | | 2 1 | 2 4 | 47 | | -0.318722 | | 2 1 | 2 5 | 62 | | -0.317365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.030959 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.029423 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.036605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1906 % Double Excitation Contribution (+/-): 0.1924 % / 0.6169 % ||T1||/||T2|| : 11.0705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.312200 | | 2 1 | 1 5 | 61 | | 0.350631 | | 2 1 | 2 5 | 62 | | 0.853295 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.020803 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021970 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.023928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017993 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4096266390 11.1465078564 2 0.6022851306 16.3890120917 3 0.6214469449 16.9104315844 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.546647563871588 @@ 3 2 -112.353989072307954 @@ 3 3 -112.334827257946614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6786 % Double Excitation Contribution : 3.3214 % ||T1||/||T2|| : 5.3951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.945078 | | 3 1 | 2 5 | 62 | | -0.199898 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052677 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.053471 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.050840 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.042588 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.044149 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.036569 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.040884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196651 Printed all double excitations greater than 0.036450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7818 % Double Excitation Contribution : 3.2182 % ||T1||/||T2|| : 5.4839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.379899 | | 3 1 | 1 5 | 61 | | 0.237449 | | 3 1 | 2 5 | 62 | | 0.850866 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.049668 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072257 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.036269 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.038053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196755 Printed all double excitations greater than 0.035879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4524 % Double Excitation Contribution : 4.5476 % ||T1||/||T2|| : 4.5814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.836112 | | 3 1 | 2 4 | 47 | | -0.206890 | | 3 1 | 2 5 | 62 | | -0.434024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.074274 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.089171 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.042945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195399 Printed all double excitations greater than 0.042650 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3167980111 8.6205123977 2 0.5720475974 15.5662069585 3 0.5777348355 15.7209645789 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.639476191744819 @@ 3 2 -112.384226605498000 @@ 3 3 -112.378539367420387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4340 % Double Excitation Contribution (+/-): 0.1360 % / 0.4300 % ||T1||/||T2|| : 13.2543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.914155 | | 3 1 | 2 5 | 62 | | -0.362404 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016242 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.019753 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.017033 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.017223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.015047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6414 % Double Excitation Contribution (+/-): 0.4115 % / 0.9471 % ||T1||/||T2|| : 8.5210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.857088 | | 3 1 | 2 4 | 47 | | -0.318722 | | 3 1 | 2 5 | 62 | | -0.317365 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.036605 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.030959 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.029423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1906 % Double Excitation Contribution (+/-): 0.1924 % / 0.6169 % ||T1||/||T2|| : 11.0705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.312200 | | 3 1 | 1 5 | 61 | | 0.350631 | | 3 1 | 2 5 | 62 | | 0.853295 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.023928 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.020803 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017993 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5837712108 15.8852227077 2 0.5932152032 16.1422068141 3 0.8236078305 22.4115091141 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.372502992074843 @@ 4 2 -112.363058999645446 @@ 4 3 -112.132666372367865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2945 % Double Excitation Contribution : 2.7055 % ||T1||/||T2|| : 5.9968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.644326 | | 2 3 | 2 1 | 47 | | -0.239637 | | 3 2 | 1 1 | 31 | | -0.644292 | | 3 2 | 2 1 | 32 | | 0.239626 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.037600 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.037598 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.037598 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.037600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197276 Printed all double excitations greater than 0.032897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8622 % Double Excitation Contribution : 3.1378 % ||T1||/||T2|| : 5.5560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.648851 | | 2 3 | 2 1 | 47 | | -0.228674 | | 3 2 | 1 1 | 31 | | 0.648844 | | 3 2 | 2 1 | 32 | | -0.228672 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.040140 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.040140 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.044755 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.044755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0999 % Double Excitation Contribution : 3.9001 % ||T1||/||T2|| : 4.9639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.224847 | | 2 3 | 2 1 | 47 | | 0.652828 | | 3 2 | 1 1 | 31 | | 0.224857 | | 3 2 | 2 1 | 32 | | 0.652861 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.047056 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.047056 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.043509 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.043509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196061 Printed all double excitations greater than 0.039498 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5541416786 15.0789621220 2 0.5830709178 15.8661667658 3 0.8138844921 22.1469236179 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.402132524312961 @@ 4 2 -112.373203285074027 @@ 4 3 -112.142389710739977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2404 % Double Excitation Contribution (+/-): 0.1907 % / 0.5689 % ||T1||/||T2|| : 11.4301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.639208 | | 2 3 | 2 1 | 47 | | -0.256748 | | 3 2 | 1 1 | 31 | | 0.639191 | | 3 2 | 2 1 | 32 | | -0.256741 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.004185 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.004186 | | 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | -0.003905 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.004326 | | 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.004827 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.004321 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.005370 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005856 | | 1 2 3 1 | 23 1 1 4 | 104 46 | (-) 4964 | 0.003833 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.007768 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.003534 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.005370 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.007768 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.003534 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005856 | | 3 1 1 2 | 1 2 4 1 | 46 77 | (-) 8254 | -0.003833 | | 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | -0.003905 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.004326 | | 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.004827 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.004321 | | 4 1 2 2 | 5 10 1 1 | 80 85 | (-) 9152 | 0.004012 | | 4 1 2 2 | 4 11 1 1 | 79 86 | (-) 9259 | 0.004012 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.004899 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.004755 | | 4 1 1 1 | 1 4 1 4 | 1 85 | (+) 16705 | -0.003512 | | 4 1 1 1 | 1 4 1 4 | 1 85 | (-) 16705 | 0.003668 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.004266 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.004763 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.005886 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.003942 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.003701 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.003619 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.004764 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.007696 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.006391 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | -0.003713 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.014974 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010968 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.010912 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | -0.007389 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.004373 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.004109 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.006500 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (+) 16892 | 0.003551 | | 4 1 1 1 | 4 7 2 4 | 10 88 | (-) 16894 | 0.003711 | | 4 1 1 1 | 1 13 1 4 | 1 94 | (-) 17245 | -0.004396 | | 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | -0.005368 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.005948 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.005460 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | 0.007307 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | -0.008895 | | 4 1 1 1 | 4 18 3 5 | 16 126 | (+) 19180 | -0.003512 | | 4 1 1 1 | 4 18 3 5 | 16 126 | (-) 19180 | 0.003668 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.014974 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.010912 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.017254 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.013338 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | -0.003910 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.004373 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.004109 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.006500 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (+) 19367 | 0.003552 | | 4 1 1 1 | 1 21 5 5 | 25 129 | (-) 19369 | 0.003711 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.006241 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | -0.004529 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.004317 | | 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004358 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | 0.007390 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | -0.005369 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.006241 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | -0.004529 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.004317 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.004899 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.004756 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.004267 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.004763 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.005887 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.003942 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.003701 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | 0.003619 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.004764 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.007696 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.006391 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | -0.003714 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010968 | | 3 1 2 1 | 1 27 1 5 | 31 135 | (-) 19735 | -0.004396 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.005948 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.005460 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | 0.007307 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | -0.008895 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.017254 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.013338 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | -0.003910 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.005660 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.006072 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.003939 | | 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004358 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.005660 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.006072 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.003940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.003486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0384 % Double Excitation Contribution (+/-): 0.2246 % / 0.7370 % ||T1||/||T2|| : 10.1486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.650260 | | 2 3 | 2 1 | 47 | | 0.240884 | | 3 2 | 1 1 | 31 | | 0.650263 | | 3 2 | 2 1 | 32 | | -0.240885 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.021280 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.021280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8218 % Double Excitation Contribution (+/-): 0.2959 % / 0.8824 % ||T1||/||T2|| : 9.1582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.255580 | | 2 3 | 2 1 | 47 | | 0.652109 | | 3 2 | 1 1 | 31 | | 0.255556 | | 3 2 | 2 1 | 32 | | 0.652055 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.022210 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.022208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021709 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -112.9562742028705600 Iter. 1: Coupled cluster CCSD energy : -112.9575596659991703 Iter. 2: Coupled cluster CCSD energy : -112.9633225143478228 Iter. 3: Coupled cluster CCSD energy : -112.9635099864937473 Iter. 4: Coupled cluster CCSD energy : -112.9634990750212893 Iter. 5: Coupled cluster CCSD energy : -112.9635128049506392 Iter. 6: Coupled cluster CCSD energy : -112.9635106556352753 Iter. 7: Coupled cluster CCSD energy : -112.9635104752217529 Iter. 8: Coupled cluster CCSD energy : -112.9635103824027027 Iter. 9: Coupled cluster CCSD energy : -112.9635103299383871 Iter. 10: Coupled cluster CCSD energy : -112.9635103170867438 Iter. 11: Coupled cluster CCSD energy : -112.9635103119538542 CCSD energy converged to within 0.10D-07 is -112.963510311954 Final 2-norm of the CC vector function: 9.37897697D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5953001076 Total RSTAR energy: -112.9562742029 Total CCSD energy: -112.9635103120 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4998031308 13.6003350216 2 0.5766005619 15.6900994247 3 0.5820604930 15.8386717081 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.463707181153410 @@ 1 2 -112.386909750085664 @@ 1 3 -112.381449818968107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8876 % Double Excitation Contribution : 5.1124 % ||T1||/||T2|| : 4.3082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.960545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.066630 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.082822 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.048439 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.048451 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.078469 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.048451 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.078469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194821 Printed all double excitations greater than 0.045221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8576 % Double Excitation Contribution : 4.1424 % ||T1||/||T2|| : 4.8105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.951263 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.042514 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.106629 | | 1 1 1 1 | 7 2 5 5 | 115 110 | 6665 | -0.041295 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.044779 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.044779 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.050108 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.050108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195814 Printed all double excitations greater than 0.040706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2154 % Double Excitation Contribution : 4.7846 % ||T1||/||T2|| : 4.4610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.638494 | | 2 2 | 2 1 | 137 | | 0.237985 | | 3 3 | 1 1 | 151 | | 0.638494 | | 3 3 | 2 1 | 152 | | -0.237985 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.049499 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.049499 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.051637 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.055276 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.051637 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.055276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195157 Printed all double excitations greater than 0.043747 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4701516745 12.7934778524 2 0.5071314652 13.7997491439 3 0.5234498973 14.2437962696 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.493358637429722 @@ 1 2 -112.456378846777582 @@ 1 3 -112.440060414673852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8064 % Double Excitation Contribution (+/-): 0.2124 % / 0.9812 % ||T1||/||T2|| : 9.0983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.943490 | | 1 1 | 2 5 | 110 | | -0.268191 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.032273 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.024509 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.023094 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.036881 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.023094 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.036881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2406 % Double Excitation Contribution (+/-): 0.2129 % / 0.5465 % ||T1||/||T2|| : 11.4318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.214306 | | 1 1 | 2 5 | 110 | | 0.603390 | | 2 2 | 1 1 | 136 | | -0.468037 | | 2 2 | 2 1 | 137 | | 0.220199 | | 3 3 | 1 1 | 151 | | -0.468024 | | 3 3 | 2 1 | 152 | | 0.220194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.025588 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.020946 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.020946 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.019971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1036 % Double Excitation Contribution (+/-): 0.1941 % / 0.7024 % ||T1||/||T2|| : 10.5144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.739972 | | 2 2 | 1 1 | 136 | | 0.409629 | | 3 3 | 1 1 | 151 | | 0.409620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.028496 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.019149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018936 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4058445693 11.0435925043 2 0.5998630160 16.3231030013 3 0.6234594688 16.9651951456 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.557665742671361 @@ 2 2 -112.363647295970679 @@ 2 3 -112.340050843126903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8789 % Double Excitation Contribution : 5.1211 % ||T1||/||T2|| : 4.3043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.937598 | | 2 1 | 2 5 | 62 | | -0.196290 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.062192 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.067111 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.048542 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.055837 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.076526 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.053982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194812 Printed all double excitations greater than 0.045260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2868 % Double Excitation Contribution : 4.7132 % ||T1||/||T2|| : 4.4964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.323354 | | 2 1 | 1 5 | 61 | | 0.221404 | | 2 1 | 2 5 | 62 | | 0.871826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052418 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.105843 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.048092 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.049289 | | 1 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.044487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195230 Printed all double excitations greater than 0.043420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1744 % Double Excitation Contribution : 5.8256 % ||T1||/||T2|| : 4.0207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.845783 | | 2 1 | 2 4 | 47 | | -0.235323 | | 2 1 | 2 5 | 62 | | -0.377131 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.094564 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.068994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.194087 Printed all double excitations greater than 0.048273 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3162141237 8.6046240132 2 0.5728667758 15.5884979384 3 0.5749085438 15.6440572709 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.647296188232062 @@ 2 2 -112.390643536116912 @@ 2 3 -112.388601768155524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1938 % Double Excitation Contribution (+/-): 0.1272 % / 0.6790 % ||T1||/||T2|| : 11.0923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.913059 | | 2 1 | 2 5 | 62 | | -0.361803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022048 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026430 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.023684 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.022304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.017958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7413 % Double Excitation Contribution (+/-): 0.2595 % / 0.9993 % ||T1||/||T2|| : 8.8569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.542359 | | 2 1 | 1 5 | 61 | | -0.286102 | | 2 1 | 2 5 | 62 | | -0.734542 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.023960 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.024944 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.027343 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.029307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5664 % Double Excitation Contribution (+/-): 0.2532 % / 1.1804 % ||T1||/||T2|| : 8.2918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.757009 | | 2 1 | 2 4 | 47 | | -0.316873 | | 2 1 | 1 5 | 61 | | 0.208570 | | 2 1 | 2 5 | 62 | | 0.488470 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.024040 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.030705 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.024852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023947 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4058445693 11.0435925043 2 0.5998630160 16.3231030013 3 0.6234594688 16.9651951456 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.557665742671375 @@ 3 2 -112.363647295970651 @@ 3 3 -112.340050843126903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8789 % Double Excitation Contribution : 5.1211 % ||T1||/||T2|| : 4.3043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.937598 | | 3 1 | 2 5 | 62 | | -0.196290 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.062192 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.067111 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.076526 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.053982 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.055837 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.048542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194812 Printed all double excitations greater than 0.045260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2868 % Double Excitation Contribution : 4.7132 % ||T1||/||T2|| : 4.4964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.323354 | | 3 1 | 1 5 | 61 | | 0.221404 | | 3 1 | 2 5 | 62 | | 0.871826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052418 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.105843 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.048092 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.049289 | | 4 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.044487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195230 Printed all double excitations greater than 0.043420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1744 % Double Excitation Contribution : 5.8256 % ||T1||/||T2|| : 4.0207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.845783 | | 3 1 | 2 4 | 47 | | -0.235323 | | 3 1 | 2 5 | 62 | | -0.377131 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.068994 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.094564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.194087 Printed all double excitations greater than 0.048273 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3162141237 8.6046240132 2 0.5728667758 15.5884979384 3 0.5749085438 15.6440572709 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.647296188232062 @@ 3 2 -112.390643536116897 @@ 3 3 -112.388601768155524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1938 % Double Excitation Contribution (+/-): 0.1272 % / 0.6790 % ||T1||/||T2|| : 11.0923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.913059 | | 3 1 | 2 5 | 62 | | -0.361803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022048 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026430 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.023684 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.022304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.017958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7413 % Double Excitation Contribution (+/-): 0.2595 % / 0.9993 % ||T1||/||T2|| : 8.8569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.542359 | | 3 1 | 1 5 | 61 | | -0.286102 | | 3 1 | 2 5 | 62 | | -0.734542 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.023960 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.029307 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.024944 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.027343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5664 % Double Excitation Contribution (+/-): 0.2532 % / 1.1804 % ||T1||/||T2|| : 8.2918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.757009 | | 3 1 | 2 4 | 47 | | -0.316873 | | 3 1 | 1 5 | 61 | | 0.208570 | | 3 1 | 2 5 | 62 | | 0.488470 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.030705 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.024040 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.024852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023947 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5780099817 15.7284516901 2 0.5820605728 15.8386738804 3 0.8157911236 22.1988057003 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.385500330223010 @@ 4 2 -112.381449739136585 @@ 4 3 -112.147719188319584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3675 % Double Excitation Contribution : 3.6325 % ||T1||/||T2|| : 5.1506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.637991 | | 2 3 | 2 1 | 47 | | -0.245569 | | 3 2 | 1 1 | 31 | | -0.637991 | | 3 2 | 2 1 | 32 | | 0.245569 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.041546 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.041546 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.041546 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.041546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196334 Printed all double excitations greater than 0.038118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1034 % Double Excitation Contribution : 5.8966 % ||T1||/||T2|| : 3.9949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.634751 | | 2 3 | 2 1 | 47 | | -0.236604 | | 3 2 | 1 1 | 31 | | 0.634751 | | 3 2 | 2 1 | 32 | | -0.236604 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.102661 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.054954 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.054954 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.053051 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.053051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194014 Printed all double excitations greater than 0.048566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9890 % Double Excitation Contribution : 6.0110 % ||T1||/||T2|| : 3.9543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.237861 | | 2 3 | 2 1 | 47 | | 0.639026 | | 3 2 | 1 1 | 31 | | 0.237862 | | 3 2 | 2 1 | 32 | | 0.639028 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.069169 | | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.051484 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.051484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.193896 Printed all double excitations greater than 0.049035 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5479174123 14.9095912213 2 0.5715342657 15.5522384939 3 0.8065291645 21.9467749727 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.415592899657142 @@ 4 2 -112.391976046226702 @@ 4 3 -112.156981147418890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0645 % Double Excitation Contribution (+/-): 0.1655 % / 0.7701 % ||T1||/||T2|| : 10.2903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.636052 | | 2 3 | 2 1 | 47 | | -0.261359 | | 3 2 | 1 1 | 31 | | 0.636052 | | 3 2 | 2 1 | 32 | | -0.261359 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.019897 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.019897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3392 % Double Excitation Contribution (+/-): 0.1907 % / 1.4701 % ||T1||/||T2|| : 7.6948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.644046 | | 2 3 | 2 1 | 47 | | 0.248309 | | 3 2 | 1 1 | 31 | | 0.644046 | | 3 2 | 2 1 | 32 | | -0.248309 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.053070 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.028424 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.028424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198332 Printed all double excitations greater than 0.025775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2799 % Double Excitation Contribution (+/-): 0.2413 % / 1.4789 % ||T1||/||T2|| : 7.5588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.260071 | | 2 3 | 2 1 | 47 | | 0.648066 | | 3 2 | 1 1 | 31 | | 0.260058 | | 3 2 | 2 1 | 32 | | 0.648031 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.035194 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.035195 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.026547 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.026548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198272 Printed all double excitations greater than 0.026231 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -112.9635103119538542 Iter. 1: Coupled cluster CC3 energy : -112.9756319019954134 Iter. 2: Coupled cluster CC3 energy : -112.9754556095795266 Iter. 3: Coupled cluster CC3 energy : -112.9757684999691065 Iter. 4: Coupled cluster CC3 energy : -112.9758194065038737 Iter. 5: Coupled cluster CC3 energy : -112.9758116518956115 Iter. 6: Coupled cluster CC3 energy : -112.9758126986167497 Iter. 7: Coupled cluster CC3 energy : -112.9758127517812625 Iter. 8: Coupled cluster CC3 energy : -112.9758127302514765 Iter. 9: Coupled cluster CC3 energy : -112.9758127212501506 CC3 energy converged to within 0.10D-07 is -112.975812721250 Final 2-norm of the CC vector function: 3.05155765D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5953001076 Total RSTAR energy: -112.9635103120 Total CC3 energy: -112.9758127213 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.582060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4953540957 13.4792706187 2 0.5731467824 15.5961173048 3 0.5790821218 15.7576261063 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.480458625526254 @@ 1 2 -112.402665938844194 @@ 1 3 -112.396730599419271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7417 % Double Excitation Contribution : 6.2583 % ||T1||/||T2|| : 3.8703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.955178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.077299 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.089547 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.051602 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.054984 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.088648 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.054984 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.088648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193641 Printed all double excitations greater than 0.050033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1218 % Double Excitation Contribution : 4.8782 % ||T1||/||T2|| : 4.4158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.949897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.045099 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.112312 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.051060 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.051060 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.058568 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.058568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195061 Printed all double excitations greater than 0.044173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9482 % Double Excitation Contribution : 6.0518 % ||T1||/||T2|| : 3.9401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.634847 | | 2 2 | 2 1 | 137 | | 0.234040 | | 3 3 | 1 1 | 151 | | 0.634847 | | 3 3 | 2 1 | 152 | | -0.234040 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.055622 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.055622 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.066758 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.067144 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.066758 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.067144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193854 Printed all double excitations greater than 0.049201 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= 0.579082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495359 13.479394 2 0.573150 15.596196 3 0.579085 15.757705 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 -112.396727712286307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7417 % Double Excitation Contribution : 6.2583 % ||T1||/||T2|| : 3.8703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.955178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.077299 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.089547 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.051602 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.054984 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.088648 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.054984 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.088648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193641 Printed all double excitations greater than 0.050033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1218 % Double Excitation Contribution : 4.8782 % ||T1||/||T2|| : 4.4158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.949897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.045100 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.112311 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.051060 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.051060 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.058568 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.058568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195061 Printed all double excitations greater than 0.044173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9482 % Double Excitation Contribution : 6.0518 % ||T1||/||T2|| : 3.9401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.634847 | | 2 2 | 2 1 | 137 | | 0.234040 | | 3 3 | 1 1 | 151 | | 0.634847 | | 3 3 | 2 1 | 152 | | -0.234040 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.055622 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.055622 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.066758 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.067144 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.066758 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.067144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193854 Printed all double excitations greater than 0.049201 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= 0.573150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495375 13.479846 2 0.573155 15.596351 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 -112.402657347569431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7449 % Double Excitation Contribution : 6.2551 % ||T1||/||T2|| : 3.8713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.955196 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.077262 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.089521 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.051598 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.054974 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.088621 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.054974 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.088621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193644 Printed all double excitations greater than 0.050020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1218 % Double Excitation Contribution : 4.8782 % ||T1||/||T2|| : 4.4158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.949894 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.045098 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.112312 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.051060 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.051060 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.058567 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.058567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195061 Printed all double excitations greater than 0.044173 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495549 13.484585 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495549 13.484578 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 -112.480263568205956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7762 % Double Excitation Contribution : 6.2238 % ||T1||/||T2|| : 3.8817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.955351 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.076900 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.089306 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.051513 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.054826 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.088367 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.054826 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.088367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193676 Printed all double excitations greater than 0.049895 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.523450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4660875945 12.6828886084 2 0.5070613197 13.7978403881 3 0.5218704851 14.2008182783 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.509725126789661 @@ 1 2 -112.468751401558663 @@ 1 3 -112.453942236137010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5487 % Double Excitation Contribution (+/-): 0.2548 % / 1.1965 % ||T1||/||T2|| : 8.2404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.943553 | | 1 1 | 2 5 | 110 | | -0.263787 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035361 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.025772 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.026123 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.041458 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.026123 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.041458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024094 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 : 99.1123 % Double Excitation Contribution (+/-): 0.2405 % / 0.6472 % ||T1||/||T2|| : 10.5666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.210790 | | 1 1 | 2 5 | 110 | | 0.661305 | | 2 2 | 1 1 | 136 | | -0.436423 | | 2 2 | 2 1 | 137 | | 0.206019 | | 3 3 | 1 1 | 151 | | -0.436416 | | 3 3 | 2 1 | 152 | | 0.206016 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029954 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.024250 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.024250 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.021914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9258 % Double Excitation Contribution (+/-): 0.2650 % / 0.8091 % ||T1||/||T2|| : 9.5966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.675780 | | 2 2 | 1 1 | 136 | | 0.456676 | | 3 3 | 1 1 | 151 | | 0.456668 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.028078 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.023656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020728 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= 0.521870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466089 12.682927 2 0.507061 13.797832 3 0.521871 14.200820 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 -112.453942167163788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5487 % Double Excitation Contribution (+/-): 0.2548 % / 1.1965 % ||T1||/||T2|| : 8.2404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.943554 | | 1 1 | 2 5 | 110 | | -0.263782 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035361 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.025772 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.026123 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.041458 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.026123 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.041458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024094 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 : 99.1123 % Double Excitation Contribution (+/-): 0.2405 % / 0.6472 % ||T1||/||T2|| : 10.5666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.210785 | | 1 1 | 2 5 | 110 | | 0.661275 | | 2 2 | 1 1 | 136 | | -0.436443 | | 2 2 | 2 1 | 137 | | 0.206026 | | 3 3 | 1 1 | 151 | | -0.436436 | | 3 3 | 2 1 | 152 | | 0.206024 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029953 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.024250 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.024250 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.021915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9258 % Double Excitation Contribution (+/-): 0.2650 % / 0.8091 % ||T1||/||T2|| : 9.5966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.675825 | | 2 2 | 1 1 | 136 | | 0.456647 | | 3 3 | 1 1 | 151 | | 0.456639 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.028080 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.023655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020728 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= 0.507061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466102 12.683281 2 0.507058 13.797748 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 -112.468754809850324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5487 % Double Excitation Contribution (+/-): 0.2548 % / 1.1965 % ||T1||/||T2|| : 8.2403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.943563 | | 1 1 | 2 5 | 110 | | -0.263754 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035363 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.025772 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.026123 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.041458 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.026123 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.041458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1123 % Double Excitation Contribution (+/-): 0.2405 % / 0.6472 % ||T1||/||T2|| : 10.5666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.210800 | | 1 1 | 2 5 | 110 | | 0.661271 | | 2 2 | 1 1 | 136 | | -0.436443 | | 2 2 | 2 1 | 137 | | 0.206026 | | 3 3 | 1 1 | 151 | | -0.436436 | | 3 3 | 2 1 | 152 | | 0.206023 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029953 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.024250 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.024250 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.021915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018843 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.466102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466202 12.685998 Converged root to diff. -0.000100 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.509610843625865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5523 % Double Excitation Contribution (+/-): 0.2541 % / 1.1936 % ||T1||/||T2|| : 8.2507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.943589 | | 1 1 | 2 5 | 110 | | -0.263735 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035301 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.025750 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.026095 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.041397 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.026095 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.041397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024064 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.623459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4027029760 10.9581054037 2 0.5966144630 16.2347053786 3 0.6208398307 16.8939111672 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.573109745202316 @@ 2 2 -112.379198258225429 @@ 2 3 -112.354972890506730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8231 % Double Excitation Contribution : 6.1769 % ||T1||/||T2|| : 3.8974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.934051 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.072073 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072194 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.051578 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.055932 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059368 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.088022 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.061710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.193725 Printed all double excitations greater than 0.049707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1389 % Double Excitation Contribution : 5.8611 % ||T1||/||T2|| : 4.0077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.306542 | | 2 1 | 1 5 | 61 | | 0.213396 | | 2 1 | 2 5 | 62 | | 0.874271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.063891 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.120443 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050873 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.055818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.194050 Printed all double excitations greater than 0.048420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0018 % Double Excitation Contribution : 7.9982 % ||T1||/||T2|| : 3.3916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.840309 | | 2 1 | 2 4 | 47 | | -0.239655 | | 2 1 | 2 5 | 62 | | -0.356835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.117878 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.088682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.191835 Printed all double excitations greater than 0.056562 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= 0.620840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402708 10.958239 2 0.596618 16.234809 3 0.620839 16.893897 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.354973400655993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8231 % Double Excitation Contribution : 6.1769 % ||T1||/||T2|| : 3.8974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.934050 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.072073 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072194 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.051577 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.055932 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059368 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.088022 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.061710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.193725 Printed all double excitations greater than 0.049707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1387 % Double Excitation Contribution : 5.8613 % ||T1||/||T2|| : 4.0076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.306611 | | 2 1 | 1 5 | 61 | | 0.213398 | | 2 1 | 2 5 | 62 | | 0.874241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.063891 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.120441 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050871 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.055816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.194050 Printed all double excitations greater than 0.048420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0020 % Double Excitation Contribution : 7.9980 % ||T1||/||T2|| : 3.3916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.840279 | | 2 1 | 2 4 | 47 | | -0.239641 | | 2 1 | 2 5 | 62 | | -0.356919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.117874 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.088679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.191835 Printed all double excitations greater than 0.056562 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= 0.596618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402761 10.959681 2 0.596663 16.236016 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 -112.379150095259519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8300 % Double Excitation Contribution : 6.1700 % ||T1||/||T2|| : 3.8997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.934073 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.071974 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072141 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.051547 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.055884 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059345 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.087975 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.061669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.193732 Printed all double excitations greater than 0.049679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1498 % Double Excitation Contribution : 5.8502 % ||T1||/||T2|| : 4.0116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.306703 | | 2 1 | 1 5 | 61 | | 0.213448 | | 2 1 | 2 5 | 62 | | 0.874253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.063756 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.120315 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050854 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.055763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.194062 Printed all double excitations greater than 0.048375 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.402761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403139 10.969981 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403139 10.969965 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 -112.572673925739366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8883 % Double Excitation Contribution : 6.1117 % ||T1||/||T2|| : 3.9195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.934302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.071251 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.071861 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.051225 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.055500 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059180 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.087410 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.061287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.193792 Printed all double excitations greater than 0.049444 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.574909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3144919648 8.5577616854 2 0.5703045012 15.5187749000 3 0.5737913347 15.6136564644 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.661320756440062 @@ 2 2 -112.405508220006780 @@ 2 3 -112.402021386567654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0416 % Double Excitation Contribution (+/-): 0.1482 % / 0.8102 % ||T1||/||T2|| : 10.1655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.914072 | | 2 1 | 2 5 | 62 | | -0.357955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025317 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.028425 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.027594 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.025700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5633 % Double Excitation Contribution (+/-): 0.2555 % / 1.1812 % ||T1||/||T2|| : 8.2826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.256924 | | 2 1 | 1 5 | 61 | | -0.344018 | | 2 1 | 2 5 | 62 | | -0.877667 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.033369 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.034478 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.024140 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.042425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0085 % Double Excitation Contribution (+/-): 0.4038 % / 1.5877 % ||T1||/||T2|| : 7.0151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.865336 | | 2 1 | 2 4 | 47 | | -0.353732 | | 2 1 | 2 5 | 62 | | 0.239048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.034667 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.031504 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.045215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197998 Printed all double excitations greater than 0.028224 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= 0.573791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314493 8.557797 2 0.570305 15.518788 3 0.573788 15.613566 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 -112.402024710707835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0416 % Double Excitation Contribution (+/-): 0.1482 % / 0.8102 % ||T1||/||T2|| : 10.1655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.914072 | | 2 1 | 2 5 | 62 | | -0.357955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025317 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.028425 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.027594 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.025700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5632 % Double Excitation Contribution (+/-): 0.2556 % / 1.1812 % ||T1||/||T2|| : 8.2823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.257237 | | 2 1 | 1 5 | 61 | | -0.343975 | | 2 1 | 2 5 | 62 | | -0.877576 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.033366 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.034474 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.024138 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.042419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 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 : 15.6136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0085 % Double Excitation Contribution (+/-): 0.4038 % / 1.5877 % ||T1||/||T2|| : 7.0153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.865254 | | 2 1 | 2 4 | 47 | | -0.353707 | | 2 1 | 2 5 | 62 | | 0.239342 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.034663 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.031501 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.045210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197999 Printed all double excitations greater than 0.028224 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= 0.570305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314497 8.557908 2 0.570306 15.518828 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.405506256813609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0416 % Double Excitation Contribution (+/-): 0.1482 % / 0.8102 % ||T1||/||T2|| : 10.1655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.914072 | | 2 1 | 2 5 | 62 | | -0.357955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025317 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.028425 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.027594 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.025700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5632 % Double Excitation Contribution (+/-): 0.2556 % / 1.1812 % ||T1||/||T2|| : 8.2823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.257237 | | 2 1 | 1 5 | 61 | | -0.343969 | | 2 1 | 2 5 | 62 | | -0.877579 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.033366 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.034474 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.024138 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.042419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023974 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314924 8.569523 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314924 8.569511 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 -112.660888961656340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0510 % Double Excitation Contribution (+/-): 0.1472 % / 0.8018 % ||T1||/||T2|| : 10.2166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.914050 | | 2 1 | 2 5 | 62 | | -0.358103 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025040 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.028263 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.027379 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.025495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019483 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.623459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4027029760 10.9581054037 2 0.5966144630 16.2347053786 3 0.6208398307 16.8939111672 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.573109745202302 @@ 3 2 -112.379198258225429 @@ 3 3 -112.354972890506730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8231 % Double Excitation Contribution : 6.1769 % ||T1||/||T2|| : 3.8974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.934051 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.072073 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072194 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.088022 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.061710 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059368 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.051578 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.055932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.193725 Printed all double excitations greater than 0.049707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1389 % Double Excitation Contribution : 5.8611 % ||T1||/||T2|| : 4.0077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.306542 | | 3 1 | 1 5 | 61 | | 0.213396 | | 3 1 | 2 5 | 62 | | 0.874271 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.063891 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.120443 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050873 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.055818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.194050 Printed all double excitations greater than 0.048420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0018 % Double Excitation Contribution : 7.9982 % ||T1||/||T2|| : 3.3916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.840309 | | 3 1 | 2 4 | 47 | | -0.239655 | | 3 1 | 2 5 | 62 | | -0.356835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.088682 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.117878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.191835 Printed all double excitations greater than 0.056562 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= 0.620840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402708 10.958239 2 0.596618 16.234809 3 0.620839 16.893897 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.354973400655993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8231 % Double Excitation Contribution : 6.1769 % ||T1||/||T2|| : 3.8974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.934050 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.072073 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072194 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.088022 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.061710 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059368 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.051577 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.055932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.193725 Printed all double excitations greater than 0.049707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1387 % Double Excitation Contribution : 5.8613 % ||T1||/||T2|| : 4.0076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.306611 | | 3 1 | 1 5 | 61 | | 0.213398 | | 3 1 | 2 5 | 62 | | 0.874241 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.063891 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.120441 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050871 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.055816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.194050 Printed all double excitations greater than 0.048420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0020 % Double Excitation Contribution : 7.9980 % ||T1||/||T2|| : 3.3916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.840279 | | 3 1 | 2 4 | 47 | | -0.239641 | | 3 1 | 2 5 | 62 | | -0.356919 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.088679 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.117874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.191835 Printed all double excitations greater than 0.056562 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= 0.596618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402761 10.959681 2 0.596663 16.236016 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 -112.379150095259519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8300 % Double Excitation Contribution : 6.1700 % ||T1||/||T2|| : 3.8997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.934073 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.071974 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072141 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.087975 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.061669 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059345 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.051547 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.055884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.193732 Printed all double excitations greater than 0.049679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1498 % Double Excitation Contribution : 5.8502 % ||T1||/||T2|| : 4.0116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.306703 | | 3 1 | 1 5 | 61 | | 0.213448 | | 3 1 | 2 5 | 62 | | 0.874253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.063756 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.120315 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050854 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.055763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.194062 Printed all double excitations greater than 0.048375 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.402761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403139 10.969981 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403139 10.969965 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 -112.572673925739352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8883 % Double Excitation Contribution : 6.1117 % ||T1||/||T2|| : 3.9195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.934302 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.071251 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.071861 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.087410 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.061287 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059180 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.051225 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.055500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.193792 Printed all double excitations greater than 0.049444 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.574909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3144919648 8.5577616854 2 0.5703045012 15.5187749000 3 0.5737913347 15.6136564644 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.661320756440048 @@ 3 2 -112.405508220006766 @@ 3 3 -112.402021386567654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0416 % Double Excitation Contribution (+/-): 0.1482 % / 0.8102 % ||T1||/||T2|| : 10.1655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.914072 | | 3 1 | 2 5 | 62 | | -0.357955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025317 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.028425 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.027594 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.025700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5633 % Double Excitation Contribution (+/-): 0.2555 % / 1.1812 % ||T1||/||T2|| : 8.2826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.256924 | | 3 1 | 1 5 | 61 | | -0.344018 | | 3 1 | 2 5 | 62 | | -0.877667 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.042425 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.033369 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.034478 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.024140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0085 % Double Excitation Contribution (+/-): 0.4038 % / 1.5877 % ||T1||/||T2|| : 7.0151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.865336 | | 3 1 | 2 4 | 47 | | -0.353732 | | 3 1 | 2 5 | 62 | | 0.239048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.045215 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.034667 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.031504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197998 Printed all double excitations greater than 0.028224 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= 0.573791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314493 8.557797 2 0.570305 15.518788 3 0.573788 15.613566 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 -112.402024710707835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0416 % Double Excitation Contribution (+/-): 0.1482 % / 0.8102 % ||T1||/||T2|| : 10.1655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.914072 | | 3 1 | 2 5 | 62 | | -0.357955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025317 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.028425 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.027594 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.025700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5632 % Double Excitation Contribution (+/-): 0.2556 % / 1.1812 % ||T1||/||T2|| : 8.2823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.257237 | | 3 1 | 1 5 | 61 | | -0.343975 | | 3 1 | 2 5 | 62 | | -0.877576 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.042419 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.033366 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.034474 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.024138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 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 : 15.6136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0085 % Double Excitation Contribution (+/-): 0.4038 % / 1.5877 % ||T1||/||T2|| : 7.0153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.865254 | | 3 1 | 2 4 | 47 | | -0.353707 | | 3 1 | 2 5 | 62 | | 0.239342 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.045210 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.034663 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.031501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197999 Printed all double excitations greater than 0.028224 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= 0.570305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314497 8.557908 2 0.570306 15.518828 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.405506256813609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0416 % Double Excitation Contribution (+/-): 0.1482 % / 0.8102 % ||T1||/||T2|| : 10.1655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.914072 | | 3 1 | 2 5 | 62 | | -0.357955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025317 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.028425 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.027594 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.025700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5632 % Double Excitation Contribution (+/-): 0.2556 % / 1.1812 % ||T1||/||T2|| : 8.2823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.257237 | | 3 1 | 1 5 | 61 | | -0.343969 | | 3 1 | 2 5 | 62 | | -0.877579 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.042419 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.033366 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.034474 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.024138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023974 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314924 8.569523 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314924 8.569511 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 -112.660888961656340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0510 % Double Excitation Contribution (+/-): 0.1472 % / 0.8018 % ||T1||/||T2|| : 10.2166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.914050 | | 3 1 | 2 5 | 62 | | -0.358103 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025040 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.028263 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.027379 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.025495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019483 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.815791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5761865163 15.6788326713 2 0.5786129875 15.7448603130 3 0.8123534143 22.1052608702 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.399626204961265 @@ 4 2 -112.397199733704028 @@ 4 3 -112.163459306970893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6137 % Double Excitation Contribution : 4.3863 % ||T1||/||T2|| : 4.6689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.636196 | | 2 3 | 2 1 | 47 | | -0.242449 | | 3 2 | 1 1 | 31 | | -0.636196 | | 3 2 | 2 1 | 32 | | 0.242449 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.049213 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.049213 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.049213 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.049213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195565 Printed all double excitations greater than 0.041887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1961 % Double Excitation Contribution : 7.8039 % ||T1||/||T2|| : 3.4372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.628902 | | 2 3 | 2 1 | 47 | | -0.231738 | | 3 2 | 1 1 | 31 | | 0.628902 | | 3 2 | 2 1 | 32 | | -0.231738 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.135714 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.067709 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.067709 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.060291 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.060291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.192038 Printed all double excitations greater than 0.055871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0826 % Double Excitation Contribution : 10.9174 % ||T1||/||T2|| : 2.8565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.249602 | | 2 3 | 2 1 | 47 | | 0.610254 | | 3 2 | 1 1 | 31 | | 0.249602 | | 3 2 | 2 1 | 32 | | 0.610254 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.102343 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.101551 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.101551 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.089937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.188767 Printed all double excitations greater than 0.066083 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= 0.812353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576189 15.678905 2 0.578619 15.745034 3 0.812358 22.105375 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 -112.163455128133279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6137 % Double Excitation Contribution : 4.3863 % ||T1||/||T2|| : 4.6689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.636196 | | 2 3 | 2 1 | 47 | | -0.242449 | | 3 2 | 1 1 | 31 | | -0.636196 | | 3 2 | 2 1 | 32 | | 0.242449 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.049213 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.049213 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.049213 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.049213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195565 Printed all double excitations greater than 0.041887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1961 % Double Excitation Contribution : 7.8039 % ||T1||/||T2|| : 3.4372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.628905 | | 2 3 | 2 1 | 47 | | -0.231731 | | 3 2 | 1 1 | 31 | | 0.628905 | | 3 2 | 2 1 | 32 | | -0.231731 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.135713 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.067708 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.067708 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.060291 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.060291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.192038 Printed all double excitations greater than 0.055871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0825 % Double Excitation Contribution : 10.9175 % ||T1||/||T2|| : 2.8565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.249585 | | 2 3 | 2 1 | 47 | | 0.610260 | | 3 2 | 1 1 | 31 | | 0.249586 | | 3 2 | 2 1 | 32 | | 0.610260 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.102347 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.101552 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.101553 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.089938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.188767 Printed all double excitations greater than 0.066083 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= 0.578619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576437 15.685654 2 0.579088 15.757792 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= 0.579088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576437 15.685645 2 0.579087 15.757772 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 -112.396725226489139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6736 % Double Excitation Contribution : 4.3264 % ||T1||/||T2|| : 4.7025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.636412 | | 2 3 | 2 1 | 47 | | -0.242543 | | 3 2 | 1 1 | 31 | | -0.636412 | | 3 2 | 2 1 | 32 | | 0.242543 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.048558 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.048558 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.048558 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.048558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195626 Printed all double excitations greater than 0.041600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3810 % Double Excitation Contribution : 7.6190 % ||T1||/||T2|| : 3.4821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.629524 | | 2 3 | 2 1 | 47 | | -0.232093 | | 3 2 | 1 1 | 31 | | 0.629524 | | 3 2 | 2 1 | 32 | | -0.232093 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.132361 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.066569 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.066569 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.059612 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.059612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.192230 Printed all double excitations greater than 0.055205 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.576437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576439 15.685696 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 -112.399373964614156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6736 % Double Excitation Contribution : 4.3264 % ||T1||/||T2|| : 4.7025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.636412 | | 2 3 | 2 1 | 47 | | -0.242543 | | 3 2 | 1 1 | 31 | | -0.636412 | | 3 2 | 2 1 | 32 | | 0.242543 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.048558 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.048558 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.048558 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.048558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195626 Printed all double excitations greater than 0.041600 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.806529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5475958418 14.9008408437 2 0.5679285464 15.4541218794 3 0.8039874559 21.8776115627 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.428216879426017 @@ 4 2 -112.407884174866979 @@ 4 3 -112.171825265343713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8741 % Double Excitation Contribution (+/-): 0.1965 % / 0.9295 % ||T1||/||T2|| : 9.3709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.636569 | | 2 3 | 2 1 | 47 | | -0.258267 | | 3 2 | 1 1 | 31 | | 0.636569 | | 3 2 | 2 1 | 32 | | -0.258268 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.023609 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.023609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7397 % Double Excitation Contribution (+/-): 0.2319 % / 2.0285 % ||T1||/||T2|| : 6.5758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.642850 | | 2 3 | 2 1 | 47 | | 0.244996 | | 3 2 | 1 1 | 31 | | 0.642850 | | 3 2 | 2 1 | 32 | | -0.244996 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.071966 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.035839 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.035839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197727 Printed all double excitations greater than 0.030069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6082 % Double Excitation Contribution (+/-): 0.3171 % / 2.0747 % ||T1||/||T2|| : 6.3883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.258361 | | 2 3 | 2 1 | 47 | | 0.646189 | | 3 2 | 1 1 | 31 | | 0.258353 | | 3 2 | 2 1 | 32 | | 0.646170 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.043965 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.043963 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.033816 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.033817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197594 Printed all double excitations greater than 0.030931 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= 0.803987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547594 14.900800 2 0.567929 15.454124 3 0.803983 21.877483 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.171829976120719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8741 % Double Excitation Contribution (+/-): 0.1965 % / 0.9295 % ||T1||/||T2|| : 9.3709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.636569 | | 2 3 | 2 1 | 47 | | -0.258267 | | 3 2 | 1 1 | 31 | | 0.636569 | | 3 2 | 2 1 | 32 | | -0.258267 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.023609 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.023609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7397 % Double Excitation Contribution (+/-): 0.2319 % / 2.0285 % ||T1||/||T2|| : 6.5758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.642850 | | 2 3 | 2 1 | 47 | | 0.244996 | | 3 2 | 1 1 | 31 | | 0.642850 | | 3 2 | 2 1 | 32 | | -0.244996 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.071966 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.035839 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.035839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197727 Printed all double excitations greater than 0.030069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6082 % Double Excitation Contribution (+/-): 0.3171 % / 2.0747 % ||T1||/||T2|| : 6.3883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.258357 | | 2 3 | 2 1 | 47 | | 0.646191 | | 3 2 | 1 1 | 31 | | 0.258349 | | 3 2 | 2 1 | 32 | | 0.646171 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.043965 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.043963 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.033816 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.033817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197594 Printed all double excitations greater than 0.030931 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= 0.567929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547742 14.904823 2 0.568422 15.467558 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= 0.568422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547742 14.904829 2 0.568422 15.467558 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 -112.407390401300901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8891 % Double Excitation Contribution (+/-): 0.1942 % / 0.9168 % ||T1||/||T2|| : 9.4347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.636604 | | 2 3 | 2 1 | 47 | | -0.258372 | | 3 2 | 1 1 | 31 | | 0.636604 | | 3 2 | 2 1 | 32 | | -0.258372 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.023287 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.023287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7991 % Double Excitation Contribution (+/-): 0.2287 % / 1.9722 % ||T1||/||T2|| : 6.6661 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 | 46 | | -0.643014 | | 2 3 | 2 1 | 47 | | 0.245228 | | 3 2 | 1 1 | 31 | | 0.643014 | | 3 2 | 2 1 | 32 | | -0.245228 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.070026 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.035167 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.035167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197787 Printed all double excitations greater than 0.029671 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547755 14.905175 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 -112.428057591538490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8900 % Double Excitation Contribution (+/-): 0.1940 % / 0.9160 % ||T1||/||T2|| : 9.4389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.636606 | | 2 3 | 2 1 | 47 | | -0.258382 | | 3 2 | 1 1 | 31 | | 0.636606 | | 3 2 | 2 1 | 32 | | -0.258382 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.023270 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.023270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021071 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.5953001076 Total MP2 energy: -112.9533504147 Total CC2 energy: -112.9562742029 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5019626 | 13.65910 | 110168.066 | 96.51 | | ^1A1 | 2 | 0.5820884 | 15.83943 | 127753.647 | 97.66 | | ^1A1 | 3 | 0.5932148 | 16.14220 | 130195.592 | 97.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4712507 | 12.82338 | 103427.579 | 99.14 | | ^3A1 | 2 | 0.5106021 | 13.89419 | 112064.197 | 99.43 | | ^3A1 | 3 | 0.5280140 | 14.36799 | 115885.670 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4096266 | 11.14651 | 89902.655 | 96.68 | | ^1B1 | 2 | 0.6022851 | 16.38901 | 132186.306 | 96.78 | | ^1B1 | 3 | 0.6214469 | 16.91043 | 136391.838 | 95.45 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3167980 | 8.62051 | 69529.126 | 99.43 | | ^3B1 | 2 | 0.5720476 | 15.56621 | 125549.934 | 98.64 | | ^3B1 | 3 | 0.5777348 | 15.72096 | 126798.139 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4096266 | 11.14651 | 89902.655 | 96.68 | | ^1B2 | 2 | 0.6022851 | 16.38901 | 132186.306 | 96.78 | | ^1B2 | 3 | 0.6214469 | 16.91043 | 136391.838 | 95.45 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3167980 | 8.62051 | 69529.126 | 99.43 | | ^3B2 | 2 | 0.5720476 | 15.56621 | 125549.934 | 98.64 | | ^3B2 | 3 | 0.5777348 | 15.72096 | 126798.139 | 99.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5837712 | 15.88522 | 128122.970 | 97.29 | | ^1A2 | 2 | 0.5932152 | 16.14221 | 130195.687 | 96.86 | | ^1A2 | 3 | 0.8236078 | 22.41151 | 180761.023 | 96.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5541417 | 15.07896 | 121620.040 | 99.24 | | ^3A2 | 2 | 0.5830709 | 15.86617 | 127969.274 | 99.04 | | ^3A2 | 3 | 0.8138845 | 22.14692 | 178626.997 | 98.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.4543115574 2 ^1A1 -112.3741857538 3 ^1A1 -112.3630594307 1 ^3A1 -112.4850234762 2 ^3A1 -112.4456721459 3 ^3A1 -112.4282602356 1 ^1B1 -112.5466475639 2 ^1B1 -112.3539890723 3 ^1B1 -112.3348272579 1 ^3B1 -112.6394761917 2 ^3B1 -112.3842266055 3 ^3B1 -112.3785393674 1 ^1B2 -112.5466475639 2 ^1B2 -112.3539890723 3 ^1B2 -112.3348272579 1 ^3B2 -112.6394761917 2 ^3B2 -112.3842266055 3 ^3B2 -112.3785393674 1 ^1A2 -112.3725029921 2 ^1A2 -112.3630589996 3 ^1A2 -112.1326663724 1 ^3A2 -112.4021325243 2 ^3A2 -112.3732032851 3 ^3A2 -112.1423897107 Total SCF energy: -112.5953001076 Total RSTAR energy: -112.9562742029 Total CCSD energy: -112.9635103120 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4998031 | 13.60034 | 109694.107 | 94.89 | | ^1A1 | 2 | 0.5766006 | 15.69010 | 126549.195 | 95.86 | | ^1A1 | 3 | 0.5820605 | 15.83867 | 127747.511 | 95.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4701517 | 12.79348 | 103186.365 | 98.81 | | ^3A1 | 2 | 0.5071315 | 13.79975 | 111302.490 | 99.24 | | ^3A1 | 3 | 0.5234499 | 14.24380 | 114883.972 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4058446 | 11.04359 | 89072.586 | 94.88 | | ^1B1 | 2 | 0.5998630 | 16.32310 | 131654.713 | 95.29 | | ^1B1 | 3 | 0.6234595 | 16.96520 | 136833.536 | 94.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3162141 | 8.60462 | 69400.978 | 99.19 | | ^3B1 | 2 | 0.5728668 | 15.58850 | 125729.723 | 98.74 | | ^3B1 | 3 | 0.5749085 | 15.64406 | 126177.840 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4058446 | 11.04359 | 89072.586 | 94.88 | | ^1B2 | 2 | 0.5998630 | 16.32310 | 131654.713 | 95.29 | | ^1B2 | 3 | 0.6234595 | 16.96520 | 136833.536 | 94.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3162141 | 8.60462 | 69400.978 | 99.19 | | ^3B2 | 2 | 0.5728668 | 15.58850 | 125729.723 | 98.74 | | ^3B2 | 3 | 0.5749085 | 15.64406 | 126177.840 | 98.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5780100 | 15.72845 | 126858.526 | 96.37 | | ^1A2 | 2 | 0.5820606 | 15.83867 | 127747.528 | 94.10 | | ^1A2 | 3 | 0.8157911 | 22.19881 | 179045.454 | 93.99 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5479174 | 14.90959 | 120253.971 | 99.06 | | ^3A2 | 2 | 0.5715343 | 15.55224 | 125437.271 | 98.34 | | ^3A2 | 3 | 0.8065292 | 21.94677 | 177012.689 | 98.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.4637071812 2 ^1A1 -112.3869097501 3 ^1A1 -112.3814498190 1 ^3A1 -112.4933586374 2 ^3A1 -112.4563788468 3 ^3A1 -112.4400604147 1 ^1B1 -112.5576657427 2 ^1B1 -112.3636472960 3 ^1B1 -112.3400508431 1 ^3B1 -112.6472961882 2 ^3B1 -112.3906435361 3 ^3B1 -112.3886017682 1 ^1B2 -112.5576657427 2 ^1B2 -112.3636472960 3 ^1B2 -112.3400508431 1 ^3B2 -112.6472961882 2 ^3B2 -112.3906435361 3 ^3B2 -112.3886017682 1 ^1A2 -112.3855003302 2 ^1A2 -112.3814497391 3 ^1A2 -112.1477191883 1 ^3A2 -112.4155928997 2 ^3A2 -112.3919760462 3 ^3A2 -112.1569811474 Total SCF energy: -112.5953001076 Total RSTAR energy: -112.9635103120 Total CC3 energy: -112.9758127213 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4955492 | 13.48458 | 108760.467 | 93.78 | | ^1A1 | 2 | 0.5731554 | 15.59635 | 125793.063 | 95.12 | | ^1A1 | 3 | 0.5790850 | 15.75770 | 127094.468 | 93.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4662019 | 12.68600 | 102319.484 | 98.55 | | ^3A1 | 2 | 0.5070579 | 13.79775 | 111286.347 | 99.11 | | ^3A1 | 3 | 0.5218706 | 14.20082 | 114537.346 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4031388 | 10.96996 | 88478.738 | 93.89 | | ^1B1 | 2 | 0.5966626 | 16.23602 | 130952.309 | 94.15 | | ^1B1 | 3 | 0.6208393 | 16.89390 | 136258.480 | 92.00 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3149238 | 8.56951 | 69117.775 | 99.05 | | ^3B1 | 2 | 0.5703065 | 15.51883 | 125167.800 | 98.56 | | ^3B1 | 3 | 0.5737880 | 15.61357 | 125931.911 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4031388 | 10.96996 | 88478.738 | 93.89 | | ^1B2 | 2 | 0.5966626 | 16.23602 | 130952.309 | 94.15 | | ^1B2 | 3 | 0.6208393 | 16.89390 | 136258.480 | 92.00 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3149238 | 8.56951 | 69117.775 | 99.05 | | ^3B2 | 2 | 0.5703065 | 15.51883 | 125167.800 | 98.56 | | ^3B2 | 3 | 0.5737880 | 15.61357 | 125931.911 | 98.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5764388 | 15.68570 | 126513.682 | 95.67 | | ^1A2 | 2 | 0.5790875 | 15.75777 | 127095.013 | 92.38 | | ^1A2 | 3 | 0.8123576 | 22.10537 | 178291.882 | 89.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5477551 | 14.90518 | 120218.354 | 98.89 | | ^3A2 | 2 | 0.5684223 | 15.46756 | 124754.278 | 97.80 | | ^3A2 | 3 | 0.8039827 | 21.87748 | 176453.815 | 97.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.4802635682 2 ^1A1 -112.4026573476 3 ^1A1 -112.3967277123 1 ^3A1 -112.5096108436 2 ^3A1 -112.4687548099 3 ^3A1 -112.4539421672 1 ^1B1 -112.5726739257 2 ^1B1 -112.3791500953 3 ^1B1 -112.3549734007 1 ^3B1 -112.6608889617 2 ^3B1 -112.4055062568 3 ^3B1 -112.4020247107 1 ^1B2 -112.5726739257 2 ^1B2 -112.3791500953 3 ^1B2 -112.3549734007 1 ^3B2 -112.6608889617 2 ^3B2 -112.4055062568 3 ^3B2 -112.4020247107 1 ^1A2 -112.3993739646 2 ^1A2 -112.3967252265 3 ^1A2 -112.1634551281 1 ^3A2 -112.4280575915 2 ^3A2 -112.4073904013 3 ^3A2 -112.1718299761 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 18312.104 1840.796 Date and time (Linux) : Wed Oct 9 15:12:18 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 hours 5 minutes 13 seconds Total wall time used in DALTON: 30 minutes 41 seconds Date and time (Linux) : Wed Oct 9 15:12:18 2019 Host name : nazare063.cluster