************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:12:00 2019 Host name : nazare022.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.64297391 Isotope 1 6 : 0.00000000 0.00000000 -0.85702609 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 -0.8570260885 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6429739115 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 : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.319851 0.000000 1.000000 0.000000 IC 4.319851 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 116989.90 MHz ( 3.902363 cm-1) @ Nuclear repulsion energy : 32.000000000000 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 0.00163476 0.00415515 0.01386008 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 0.57 seconds Total CPU time used in HERMIT: 0.61 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 -20.697824 -11.393157 -1.698447 -0.781376 -0.374084 -0.060011 Huckel EWMO eigenvalues for symmetry : 2 -0.799432 -0.223668 Huckel EWMO eigenvalues for symmetry : 3 -0.799432 -0.223668 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:12:00 2019 Host name : nazare022.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -111.504524211 4.29D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.982707 @ MULPOP C 0.12; O -0.12; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.156340734 1.29D+00 -6.52D-01 5 1 1 0 Virial theorem: -V/T = 1.948717 @ MULPOP C -0.28; O 0.28; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.203993243 2.32D-01 -4.77D-02 5 1 1 0 Virial theorem: -V/T = 1.964450 @ MULPOP C -0.43; O 0.43; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.207496496 8.66D-02 -3.50D-03 5 1 1 0 Virial theorem: -V/T = 1.963487 @ MULPOP C -0.42; O 0.42; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.207895695 1.87D-02 -3.99D-04 5 1 1 0 Virial theorem: -V/T = 1.964034 @ MULPOP C -0.45; O 0.45; ----------------------------------------------------------------------------- @ 6 -112.207923375 2.40D-03 -2.77D-05 5 1 1 0 Virial theorem: -V/T = 1.963972 @ MULPOP C -0.45; O 0.45; ----------------------------------------------------------------------------- @ 7 -112.207923992 2.98D-04 -6.18D-07 5 1 1 0 Virial theorem: -V/T = 1.963985 @ MULPOP C -0.45; O 0.45; ----------------------------------------------------------------------------- @ 8 -112.207924002 4.19D-05 -9.73D-09 5 1 1 0 Virial theorem: -V/T = 1.963985 @ MULPOP C -0.45; O 0.45; ----------------------------------------------------------------------------- @ 9 -112.207924002 4.95D-06 -2.06D-10 5 1 1 0 Virial theorem: -V/T = 1.963985 @ MULPOP C -0.45; O 0.45; ----------------------------------------------------------------------------- @ 10 -112.207924002 7.84D-07 -2.53D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.207924002313 7.84D-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 -20.63432628 -11.23784700 -1.72887451 -0.82212315 -0.49988280 0.26633479 0.35677408 0.66944101 0.82516129 1.00501551 1.23572265 1.28535977 1.87439362 2.11166247 2.60313988 2.81607564 3.23699663 3.23909525 3.43809968 3.64869906 3.89433068 6.31676263 6.48990538 6.64270219 6.77578038 2 B1 -0.83846828 0.24103031 0.46956494 0.79059478 1.22075089 1.70367547 2.44431159 2.93995730 3.36126587 3.71844279 3.92684733 4.88349929 5.63283907 6.90724932 7.87650886 8.47607638 3 B2 -0.83846828 0.24103031 0.46956494 0.79059478 1.22075089 1.70367547 2.44431159 2.93995730 3.36126587 3.71844279 3.92684733 4.88349929 5.63283907 6.90724932 7.87650886 8.47607638 4 A2 0.82516129 1.87439362 3.23699663 3.43809968 6.64270219 6.77578038 E(LUMO) : 0.24103031 au (symmetry 3) - E(HOMO) : -0.49988280 au (symmetry 1) ------------------------------------------ gap : 0.74091311 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.385 0.078 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.207924002313 @ Nuclear repulsion: 32.000000000000 @ Electronic energy: -144.207924002313 @ Final gradient norm: 0.000000783844 Date and time (Linux) : Wed Oct 9 15:12:01 2019 Host name : nazare022.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 0.9945 -0.0733 -0.0308 0.0151 0.1213 -0.0133 2 C :s -0.0007 -0.0017 0.5228 0.3334 0.6548 0.2910 0.2532 3 C :s -0.0003 0.0081 -0.0264 -0.0237 -0.0148 -0.3302 0.6251 4 C :s 0.0018 -0.0028 -0.1630 -0.1632 0.2845 3.6660 -2.3668 5 C :pz 0.0007 0.0340 0.6063 0.4607 -0.7386 0.1602 -0.3146 6 C :pz -0.0047 -0.0341 -0.2010 -0.1825 0.1604 0.2201 -0.4978 7 C :pz 0.0002 -0.0117 -0.1941 -0.1706 0.1206 1.6578 1.5465 8 C :dxx 0.0002 -0.0013 -0.0095 -0.0077 0.0065 -0.0470 0.0967 9 C :dyy 0.0002 -0.0013 -0.0095 -0.0077 0.0065 -0.0470 0.0967 10 C :dzz -0.0007 0.0030 0.0285 0.0175 -0.0130 -0.0374 0.0628 11 C :dxx -0.0002 -0.0004 -0.0117 -0.0083 0.0022 -0.2955 0.5730 12 C :dyy -0.0002 -0.0004 -0.0117 -0.0083 0.0022 -0.2955 0.5730 13 C :dzz -0.0012 -0.0017 0.0036 -0.0112 -0.0077 -0.1695 0.6849 14 C :fxxz 0.0006 0.0018 0.0035 0.0041 -0.0051 -0.0096 0.0323 15 C :fyyz 0.0006 0.0018 0.0035 0.0041 -0.0051 -0.0096 0.0323 16 C :fzzz 0.0001 0.0024 0.0089 0.0076 -0.0072 0.0076 0.0451 17 O :s 0.9952 -0.0110 -0.0618 -0.0330 0.0129 -0.0235 0.0439 18 O :s -0.0108 -0.0121 0.7059 -0.4920 -0.1636 -0.3287 0.0391 19 O :s 0.0091 0.0018 -0.0220 -0.0068 0.0043 0.2329 0.0648 20 O :s -0.0017 0.0151 -0.1926 -0.1169 -0.0685 -3.6010 -1.4337 21 O :pz -0.0098 -0.0116 -0.4380 -0.9367 0.1588 -0.1227 0.1289 22 O :pz 0.0072 0.0073 0.1581 0.1226 -0.0458 0.0184 -0.2584 23 O :pz 0.0033 0.0010 0.1588 0.1300 -0.0410 0.2524 -0.0683 24 O :dxx 0.0005 0.0001 -0.0010 -0.0038 0.0018 0.0233 0.0056 25 O :dyy 0.0005 0.0001 -0.0010 -0.0038 0.0018 0.0233 0.0056 26 O :dzz 0.0020 0.0026 0.0161 0.0123 -0.0080 0.0198 -0.0015 27 O :dxx 0.0026 0.0008 -0.0108 -0.0119 0.0063 0.2041 0.0494 28 O :dyy 0.0026 0.0008 -0.0108 -0.0119 0.0063 0.2041 0.0494 29 O :dzz 0.0020 -0.0005 -0.0063 -0.0081 0.0012 0.1910 0.1292 30 O :fxxz -0.0002 0.0009 -0.0023 -0.0003 -0.0021 0.0052 0.0107 31 O :fyyz -0.0002 0.0009 -0.0023 -0.0003 -0.0021 0.0052 0.0107 Orbital 8 9 10 11 12 13 14 1 C :s -0.3115 0.0000 0.1621 -0.3978 -0.2442 -0.0000 0.3363 2 C :s -1.3607 0.0000 0.7645 -1.6845 -1.7343 -0.0000 0.9648 3 C :s -0.6289 -0.0000 -0.8446 -0.8466 2.1461 0.0000 3.1885 4 C :s 1.6626 0.0000 3.0059 -1.2528 -2.0210 0.0000 -0.3286 5 C :pz -0.3425 -0.0000 0.1339 -0.5662 0.6343 0.0000 -0.9954 6 C :pz 0.5051 0.0000 -0.8345 0.2881 0.6850 -0.0000 3.2804 7 C :pz 0.5839 0.0000 1.8068 -0.8413 0.7879 0.0000 0.4884 8 C :dxx -0.0294 0.0119 -0.0813 -0.0057 0.2484 -0.0200 0.1046 9 C :dyy -0.0294 -0.0119 -0.0813 -0.0057 0.2484 0.0200 0.1046 10 C :dzz -0.0016 -0.0000 -0.0234 -0.1391 0.2776 0.0000 0.3193 11 C :dxx -0.4176 -0.4975 -0.7258 -0.8414 1.6180 0.3306 1.2721 12 C :dyy -0.4176 0.4975 -0.7258 -0.8414 1.6180 -0.3306 1.2721 13 C :dzz -0.2076 -0.0000 0.4039 0.2780 2.0616 0.0000 0.4690 14 C :fxxz -0.0324 -0.0244 0.0425 0.0470 0.0057 -0.0011 -0.2289 15 C :fyyz -0.0324 0.0244 0.0425 0.0470 0.0057 0.0011 -0.2289 16 C :fzzz 0.0153 0.0000 0.1427 0.0338 0.0322 0.0000 -0.3367 17 O :s -0.1113 -0.0000 -0.0541 -0.3744 0.0121 0.0000 0.2338 18 O :s -0.2259 -0.0000 0.2047 -1.4897 0.1095 0.0000 1.0580 19 O :s 0.0658 0.0000 0.3369 -1.4020 0.0925 0.0000 0.9263 20 O :s 0.3723 0.0000 -4.5684 10.9257 -5.5633 -0.0000 -9.2246 21 O :pz 0.1784 -0.0000 -0.0468 -0.4200 0.0123 0.0000 0.3256 22 O :pz 0.9108 0.0000 -0.0507 0.2934 -0.0642 -0.0000 -0.4833 23 O :pz -2.4216 -0.0000 -0.6966 -2.4836 1.4887 0.0000 3.6586 24 O :dxx 0.0240 -0.0116 0.0351 -0.1023 0.0117 0.0053 0.0879 25 O :dyy 0.0240 0.0116 0.0351 -0.1023 0.0117 -0.0053 0.0879 26 O :dzz -0.0017 0.0000 0.0502 -0.0765 -0.0017 0.0000 -0.0133 27 O :dxx 0.0587 -0.0126 0.2962 -1.1115 0.0820 -0.5766 1.0043 28 O :dyy 0.0587 0.0126 0.2962 -1.1115 0.0820 0.5766 1.0043 29 O :dzz 0.1924 -0.0000 0.5405 -1.1083 0.1190 0.0000 -0.4815 30 O :fxxz -0.0578 -0.0031 0.0192 -0.0158 0.0058 0.0107 0.0270 31 O :fyyz -0.0578 0.0031 0.0192 -0.0158 0.0058 -0.0107 0.0270 32 O :fzzz -0.0770 -0.0000 -0.0162 -0.0556 0.0013 0.0000 0.1609 Orbital 15 1 C :s -0.5967 2 C :s -2.4809 3 C :s -1.1242 4 C :s 1.0649 5 C :pz -0.2607 6 C :pz -1.3298 7 C :pz -0.3998 8 C :dxx -0.2460 9 C :dyy -0.2460 10 C :dzz 0.2438 11 C :dxx -0.2930 12 C :dyy -0.2930 13 C :dzz -1.1624 14 C :fxxz -0.2045 15 C :fyyz -0.2045 16 C :fzzz -0.0659 17 O :s 0.0325 18 O :s 0.1905 19 O :s 0.4905 20 O :s 2.7464 21 O :pz -1.6397 22 O :pz 1.5515 23 O :pz -0.8474 24 O :dxx 0.0491 25 O :dyy 0.0491 26 O :dzz 0.0192 27 O :dxx 0.4136 28 O :dyy 0.4136 29 O :dzz 0.5890 30 O :fxxz -0.1239 31 O :fyyz -0.1239 32 O :fzzz -0.1395 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.6276 -0.3675 0.3425 0.2214 -0.3507 -3.2059 2.7762 2 C :px -0.1205 0.4052 1.8839 -0.4340 -1.0633 7.1348 -2.0462 3 C :px -0.1717 -1.3144 -0.5237 -1.5881 -0.3754 0.6843 -0.0200 4 C :dxz 0.0510 0.0315 0.0940 -0.1369 -0.0998 0.3759 -0.0529 5 C :dxz 0.0408 -0.1005 0.1592 -1.0391 -1.9506 1.0762 1.1886 6 C :fxxx -0.0000 -0.0384 -0.1159 0.0096 0.0277 -0.4540 0.2264 7 C :fxyy -0.0000 -0.0384 -0.1159 0.0096 0.0277 -0.4540 0.2264 8 C :fxzz 0.0134 -0.0437 -0.0666 -0.1247 -0.1345 -0.1931 0.4121 9 O :px 0.8302 0.4428 -0.1710 -0.4606 0.0334 -0.0221 -0.6905 10 O :px -0.0677 -0.0964 -0.0229 -0.3373 1.9356 -0.9831 0.2155 11 O :px -0.1162 0.6274 -1.0723 2.7507 1.0769 -1.4093 -1.4205 12 O :dxz -0.0243 0.0047 -0.0197 0.0136 0.0079 0.0671 0.0007 13 O :dxz -0.0202 -0.0277 0.1288 -0.3959 -0.2818 1.0918 1.5450 14 O :fxxx 0.0015 0.0103 -0.0087 0.0425 -0.0922 0.0296 -0.0689 15 O :fxyy 0.0015 0.0103 -0.0087 0.0425 -0.0922 0.0296 -0.0689 16 O :fxzz 0.0079 0.0083 -0.0394 0.0729 -0.0655 -0.1418 -0.0542 Orbital 8 9 10 11 1 C :px 0.0000 0.1361 0.0496 0.3515 2 C :px -0.0000 0.0085 -4.4797 -4.8480 3 C :px -0.0000 0.2619 0.2152 0.4426 4 C :dxz -0.0000 -0.3906 -0.5714 -0.1071 5 C :dxz -0.0000 1.2337 -0.2761 -0.7481 6 C :fxxx -0.2016 -0.0336 0.7521 0.5443 7 C :fxyy 0.6047 -0.0336 0.7521 0.5443 8 C :fxzz 0.0000 0.8905 0.1293 0.5723 9 O :px 0.0000 1.0919 2.0584 -3.5234 10 O :px 0.0000 -2.8013 -2.3274 5.8996 11 O :px 0.0000 -0.7755 0.1073 1.0850 12 O :dxz -0.0000 0.0903 0.0103 -0.0149 13 O :dxz -0.0000 0.1203 -0.3154 -0.6108 14 O :fxxx -0.0090 0.1051 0.1979 -0.3574 15 O :fxyy 0.0271 0.1051 0.1979 -0.3574 16 O :fxzz 0.0000 0.0571 0.3585 -0.3761 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.6276 -0.3675 0.3425 0.2214 -0.3507 -3.2059 2.7762 2 C :py -0.1205 0.4052 1.8839 -0.4340 -1.0633 7.1348 -2.0462 3 C :py -0.1717 -1.3144 -0.5237 -1.5881 -0.3754 0.6843 -0.0200 4 C :dyz 0.0510 0.0315 0.0940 -0.1369 -0.0998 0.3759 -0.0529 5 C :dyz 0.0408 -0.1005 0.1592 -1.0391 -1.9506 1.0762 1.1886 6 C :fxxy -0.0000 -0.0384 -0.1159 0.0096 0.0277 -0.4540 0.2264 7 C :fyyy -0.0000 -0.0384 -0.1159 0.0096 0.0277 -0.4540 0.2264 8 C :fyzz 0.0134 -0.0437 -0.0666 -0.1247 -0.1345 -0.1931 0.4121 9 O :py 0.8302 0.4428 -0.1710 -0.4606 0.0334 -0.0221 -0.6905 10 O :py -0.0677 -0.0964 -0.0229 -0.3373 1.9356 -0.9831 0.2155 11 O :py -0.1162 0.6274 -1.0723 2.7507 1.0769 -1.4093 -1.4205 12 O :dyz -0.0243 0.0047 -0.0197 0.0136 0.0079 0.0671 0.0007 13 O :dyz -0.0202 -0.0277 0.1288 -0.3959 -0.2818 1.0918 1.5450 14 O :fxxy 0.0015 0.0103 -0.0087 0.0425 -0.0922 0.0296 -0.0689 15 O :fyyy 0.0015 0.0103 -0.0087 0.0425 -0.0922 0.0296 -0.0689 16 O :fyzz 0.0079 0.0083 -0.0394 0.0729 -0.0655 -0.1418 -0.0542 Orbital 8 9 10 11 1 C :py 0.0000 0.1361 0.0496 0.3515 2 C :py -0.0000 0.0085 -4.4797 -4.8480 3 C :py -0.0000 0.2619 0.2152 0.4426 4 C :dyz -0.0000 -0.3906 -0.5714 -0.1071 5 C :dyz -0.0000 1.2337 -0.2761 -0.7481 6 C :fxxy 0.6047 -0.0336 0.7521 0.5443 7 C :fyyy -0.2016 -0.0336 0.7521 0.5443 8 C :fyzz 0.0000 0.8905 0.1293 0.5723 9 O :py -0.0000 1.0919 2.0584 -3.5234 10 O :py 0.0000 -2.8013 -2.3274 5.8996 11 O :py 0.0000 -0.7755 0.1073 1.0850 12 O :dyz -0.0000 0.0903 0.0103 -0.0149 13 O :dyz -0.0000 0.1203 -0.3154 -0.6108 14 O :fxxy 0.0271 0.1051 0.1979 -0.3574 15 O :fyyy -0.0090 0.1051 0.1979 -0.3574 16 O :fyzz 0.0000 0.0571 0.3585 -0.3761 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0238 -0.0401 -1.0299 -0.4919 0.5956 0.4434 2 C :dxy 0.9951 0.6612 0.6169 -0.2231 -0.0164 0.3011 3 C :fxyz 0.0488 -0.0023 0.4708 -1.2476 0.6049 0.5470 4 O :dxy 0.0232 0.0105 -0.0363 -0.0459 -0.8145 0.8588 5 O :dxy 0.0253 -1.1531 -0.1677 1.0188 -0.1045 -1.0368 6 O :fxyz 0.0062 0.0214 0.1199 -0.0378 0.9383 0.9293 Total CPU time used in SIRIUS : 0.46 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:12:01 2019 Host name : nazare022.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6343 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2378 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -112.5197141357029409 Iter. 1: Coupled cluster CC2 energy : -112.5196733517697112 Iter. 2: Coupled cluster CC2 energy : -112.5213517716743041 Iter. 3: Coupled cluster CC2 energy : -112.5215387593767815 Iter. 4: Coupled cluster CC2 energy : -112.5214899429451663 Iter. 5: Coupled cluster CC2 energy : -112.5214909033066419 Iter. 6: Coupled cluster CC2 energy : -112.5214917629295570 Iter. 7: Coupled cluster CC2 energy : -112.5214917182786252 Iter. 8: Coupled cluster CC2 energy : -112.5214916903233586 Iter. 9: Coupled cluster CC2 energy : -112.5214916912989054 CC2 energy converged to within 0.10D-07 is -112.521491691299 Final 2-norm of the CC vector function: 2.25246643D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.2079240023 Total MP2 energy: -112.5197141357 Total CC2 energy: -112.5214916913 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4916392050 13.3781833008 2 0.5786452276 15.7457376099 3 0.7073493791 19.2479557267 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.029852486267444 @@ 1 2 -111.942846463684972 @@ 1 3 -111.814142312149727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8246 % Double Excitation Contribution : 3.1754 % ||T1||/||T2|| : 5.5220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.974429 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.064211 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.071961 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.063805 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.063805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196799 Printed all double excitations greater than 0.035639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9322 % Double Excitation Contribution : 2.0678 % ||T1||/||T2|| : 6.8819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.971143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.031001 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.084851 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.036360 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.036361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197921 Printed all double excitations greater than 0.028760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3754 % Double Excitation Contribution : 2.6246 % ||T1||/||T2|| : 6.0910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.647530 | | 2 2 | 2 1 | 83 | | 0.227315 | | 3 3 | 1 1 | 97 | | 0.647575 | | 3 3 | 2 1 | 98 | | -0.227322 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.038609 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.038612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197358 Printed all double excitations greater than 0.032402 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4614490340 12.5566669569 2 0.5081878230 13.8284941026 3 0.6423718071 17.4798260481 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.060042657320864 @@ 1 2 -112.013303868293448 @@ 1 3 -111.879119884217729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2516 % Double Excitation Contribution (+/-): 0.1906 % / 0.5578 % ||T1||/||T2|| : 11.5159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.936479 | | 1 1 | 2 3 | 56 | | -0.304607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.028175 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.018728 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | 0.019209 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.028492 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | 0.019209 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.028493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5047 % Double Excitation Contribution (+/-): 0.1055 % / 0.3897 % ||T1||/||T2|| : 14.1743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.309147 | | 1 1 | 2 3 | 56 | | 0.938119 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031726 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.020671 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.017103 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.017102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.014075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2767 % Double Excitation Contribution (+/-): 0.2826 % / 0.4407 % ||T1||/||T2|| : 11.7153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.219825 | | 2 2 | 1 1 | 82 | | 0.597275 | | 2 2 | 2 1 | 83 | | -0.275360 | | 3 3 | 1 1 | 97 | | 0.597278 | | 3 3 | 2 1 | 98 | | -0.275351 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.023404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017010 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4396335706 11.9630380003 2 0.6106580201 16.6168500047 3 0.6648092589 18.0903801709 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.081858120730345 @@ 2 2 -111.910833671239331 @@ 2 3 -111.856682432375436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7893 % Double Excitation Contribution : 3.2107 % ||T1||/||T2|| : 5.4905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.963797 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.063788 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.076348 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.039231 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.046413 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.045058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5356 % Double Excitation Contribution : 2.4644 % ||T1||/||T2|| : 6.2911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.954124 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.042382 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.057184 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.048133 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.037215 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.037348 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.035681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.031397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6374 % Double Excitation Contribution : 4.3626 % ||T1||/||T2|| : 4.6821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.920473 | | 2 1 | 2 2 | 17 | | -0.235467 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.082805 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.052929 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | 0.046947 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069255 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.051458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.041774 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3565262286 9.7015721864 2 0.5703739642 15.5206650827 3 0.6280876013 17.0911330375 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.164965462734884 @@ 2 2 -111.951117727117094 @@ 2 3 -111.893404089960072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4829 % Double Excitation Contribution (+/-): 0.1153 % / 0.4018 % ||T1||/||T2|| : 13.8707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.907050 | | 2 1 | 2 3 | 32 | | -0.366712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016796 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023039 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.015898 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.018675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3374 % Double Excitation Contribution (+/-): 0.1558 % / 0.5068 % ||T1||/||T2|| : 12.2440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.385328 | | 2 1 | 2 3 | 32 | | 0.900690 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.016385 | | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | -0.017242 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.020722 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.023322 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.022454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.016280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6787 % Double Excitation Contribution (+/-): 0.3958 % / 0.9255 % ||T1||/||T2|| : 8.6419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.896293 | | 2 1 | 2 2 | 17 | | -0.367103 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.027625 | | 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.023339 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | -0.023968 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.026122 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.032052 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.024020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022990 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4396335706 11.9630380003 2 0.6106580201 16.6168500047 3 0.6648092589 18.0903801709 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.081858120730331 @@ 3 2 -111.910833671239331 @@ 3 3 -111.856682432375422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7893 % Double Excitation Contribution : 3.2107 % ||T1||/||T2|| : 5.4905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.963797 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.063788 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.076348 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.039231 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.045058 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.046413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5356 % Double Excitation Contribution : 2.4644 % ||T1||/||T2|| : 6.2911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.954124 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.042382 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.057184 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.037215 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.048133 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.037348 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.035681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.031397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6374 % Double Excitation Contribution : 4.3626 % ||T1||/||T2|| : 4.6821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.920473 | | 3 1 | 2 2 | 17 | | -0.235467 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069255 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.051458 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.082805 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.052929 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | 0.046947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.041774 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3565262286 9.7015721864 2 0.5703739642 15.5206650827 3 0.6280876013 17.0911330375 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.164965462734870 @@ 3 2 -111.951117727117094 @@ 3 3 -111.893404089960057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4829 % Double Excitation Contribution (+/-): 0.1153 % / 0.4018 % ||T1||/||T2|| : 13.8707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.907050 | | 3 1 | 2 3 | 32 | | -0.366712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016796 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023039 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.018675 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.015898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3374 % Double Excitation Contribution (+/-): 0.1558 % / 0.5068 % ||T1||/||T2|| : 12.2440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.385328 | | 3 1 | 2 3 | 32 | | 0.900690 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.016385 | | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | -0.017242 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.020722 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.023322 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.022454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.016280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6787 % Double Excitation Contribution (+/-): 0.3958 % / 0.9255 % ||T1||/||T2|| : 8.6419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.896293 | | 3 1 | 2 2 | 17 | | -0.367103 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.032052 | | 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.024020 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.027625 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.023339 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | -0.023968 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.026122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022990 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7012679834 19.0824725298 2 0.7073491307 19.2479489657 3 0.8902230991 24.2242027815 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.820223707924100 @@ 4 2 -111.814142560611742 @@ 4 3 -111.631268592225751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3371 % Double Excitation Contribution : 2.6629 % ||T1||/||T2|| : 6.0459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.639010 | | 2 3 | 2 1 | 35 | | -0.242687 | | 3 2 | 1 1 | 19 | | -0.638946 | | 3 2 | 2 1 | 20 | | 0.242664 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.034110 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.034110 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.034110 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.034110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197319 Printed all double excitations greater than 0.032637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9554 % Double Excitation Contribution : 3.0446 % ||T1||/||T2|| : 5.6431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.646145 | | 2 3 | 2 1 | 35 | | -0.226827 | | 3 2 | 1 1 | 19 | | 0.646165 | | 3 2 | 2 1 | 20 | | -0.226834 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.034974 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.040451 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.036602 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.040449 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.036604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196932 Printed all double excitations greater than 0.034898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6450 % Double Excitation Contribution : 3.3550 % ||T1||/||T2|| : 5.3671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.226522 | | 2 3 | 2 1 | 35 | | 0.646626 | | 3 2 | 1 1 | 19 | | 0.226535 | | 3 2 | 2 1 | 20 | | 0.646657 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 17 2 | 95 | 0.014776 | | 3 2 1 1 | 1 2 3 1 | 31 2 | 109 | -0.008392 | | 3 2 1 1 | 2 2 3 1 | 32 2 | 110 | 0.008522 | | 3 2 1 1 | 2 2 1 2 | 2 17 | 1250 | 0.014775 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1265 | -0.015492 | | 3 2 1 1 | 2 1 1 3 | 2 31 | 2342 | -0.008392 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.014260 | | 3 2 1 1 | 2 2 1 3 | 2 32 | 2420 | 0.008521 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.014252 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.031086 | | 3 2 1 1 | 3 2 3 3 | 33 32 | 2451 | 0.011368 | | 3 2 1 1 | 2 3 3 3 | 32 33 | 2528 | 0.011367 | | 4 2 2 1 | 4 2 1 1 | 49 2 | 127 | -0.011233 | | 4 2 2 1 | 1 2 1 2 | 46 17 | 1294 | 0.010037 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 2386 | -0.016399 | | 4 2 2 1 | 2 1 1 3 | 47 31 | 2387 | 0.014919 | | 4 2 2 1 | 4 2 1 3 | 49 32 | 2467 | -0.007635 | | 1 2 3 1 | 2 2 1 1 | 53 2 | 131 | -0.011475 | | 1 2 3 1 | 22 2 1 1 | 73 2 | 151 | 0.008281 | | 1 2 3 1 | 23 2 1 1 | 74 2 | 152 | -0.009626 | | 3 1 1 2 | 2 1 1 1 | 2 46 | 3512 | 0.008279 | | 3 1 1 2 | 2 2 1 1 | 2 47 | 3590 | -0.009626 | | 3 1 1 2 | 2 7 2 1 | 17 52 | 3995 | 0.010036 | | 3 1 1 2 | 1 7 3 1 | 31 52 | 4009 | -0.016401 | | 3 1 1 2 | 1 8 3 1 | 31 53 | 4087 | 0.014918 | | 3 1 1 2 | 2 10 1 1 | 2 55 | 4214 | 0.011231 | | 3 1 1 2 | 2 10 3 1 | 32 55 | 4244 | 0.007635 | | 3 1 1 2 | 2 14 1 1 | 2 59 | 4526 | 0.011475 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 3556 | 0.008146 | | 4 1 2 2 | 1 7 1 1 | 46 52 | 4024 | 0.010929 | | 1 1 3 2 | 22 7 1 1 | 73 52 | 4051 | 0.008146 | | 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | 0.012413 | | 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | -0.015575 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.021996 | | 4 1 1 1 | 5 17 3 2 | 17 44 | 8165 | 0.009472 | | 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | -0.013980 | | 4 1 1 1 | 2 18 1 2 | 2 45 | 8198 | 0.011036 | | 4 1 1 1 | 5 19 1 2 | 5 46 | 8249 | 0.012270 | | 4 1 1 1 | 1 19 2 2 | 7 46 | 8251 | -0.008041 | | 4 1 1 1 | 2 19 2 2 | 8 46 | 8252 | -0.010953 | | 4 1 1 1 | 1 20 1 2 | 1 47 | 8293 | 0.011092 | | 4 1 1 1 | 3 20 1 2 | 3 47 | 8295 | -0.009342 | | 4 1 1 1 | 2 22 3 2 | 14 49 | 8402 | -0.016193 | | 4 1 1 1 | 2 26 1 2 | 2 53 | 8582 | 0.008277 | | 4 1 1 1 | 5 2 2 3 | 11 56 | 8735 | -0.008063 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.021267 | | 4 1 1 1 | 2 25 1 3 | 2 79 | 9830 | 0.010448 | | 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | -0.012197 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.021993 | | 4 1 1 1 | 5 25 3 3 | 17 79 | 9845 | 0.009472 | | 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | -0.013981 | | 4 1 1 1 | 4 26 2 3 | 10 80 | 9886 | 0.018272 | | 4 1 1 1 | 6 26 2 3 | 12 80 | 9888 | -0.027483 | | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | 0.030808 | | 4 1 1 1 | 6 27 3 3 | 18 81 | 9942 | -0.030577 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.021270 | | 3 1 2 1 | 14 17 1 2 | 32 44 | 8180 | 0.010448 | | 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | -0.012196 | | 3 1 2 1 | 7 18 1 2 | 25 45 | 8221 | 0.018272 | | 3 1 2 1 | 9 18 1 2 | 27 45 | 8223 | -0.027483 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.034689 | | 3 1 2 1 | 15 19 1 2 | 33 46 | 8277 | -0.032821 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.027468 | | 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | -0.012948 | | 3 1 2 1 | 1 26 1 3 | 19 80 | 9895 | 0.011071 | | 3 1 2 1 | 1 27 1 3 | 19 81 | 9943 | 0.011090 | | 3 1 2 1 | 3 27 1 3 | 21 81 | 9945 | -0.009342 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.034687 | | 3 1 2 1 | 15 27 1 3 | 33 81 | 9957 | -0.032819 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.007555 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | 0.027470 | | 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | -0.012948 | | 2 1 3 1 | 1 18 1 2 | 34 45 | 8230 | 0.011071 | | 2 1 3 1 | 1 19 1 2 | 34 46 | 8278 | 0.009625 | | 2 1 3 1 | 3 19 1 2 | 36 46 | 8280 | -0.011169 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.030810 | | 2 1 3 1 | 15 19 1 2 | 48 46 | 8292 | -0.030578 | | 2 1 3 1 | 14 21 1 2 | 47 48 | 8387 | -0.013370 | | 2 1 3 1 | 11 26 1 2 | 44 53 | 8624 | 0.007351 | | 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | 0.012411 | | 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | -0.015577 | | 2 1 3 1 | 2 25 1 3 | 35 79 | 9863 | 0.011034 | | 2 1 3 1 | 5 26 1 3 | 38 80 | 9914 | 0.012267 | | 2 1 3 1 | 7 26 1 3 | 40 80 | 9916 | 0.008041 | | 2 1 3 1 | 8 26 1 3 | 41 80 | 9917 | -0.010953 | | 2 1 3 1 | 1 27 1 3 | 34 81 | 9958 | 0.009623 | | 2 1 3 1 | 3 27 1 3 | 36 81 | 9960 | -0.011168 | | 4 2 1 2 | 2 7 3 1 | 14 88 | 10274 | 0.007351 | | 3 2 2 2 | 14 2 1 1 | 32 83 | 10052 | -0.016193 | | 3 2 2 2 | 11 9 1 1 | 29 90 | 10385 | -0.008062 | | 2 2 3 2 | 14 2 1 1 | 47 83 | 10067 | -0.013370 | | 2 2 3 2 | 2 6 1 1 | 35 87 | 10247 | 0.008276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196616 Printed all double excitations greater than 0.007327 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6734531234 18.3255916870 2 0.7008553005 19.0712428566 3 0.8763254656 23.8460289366 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.848038567943817 @@ 4 2 -111.820636390833585 @@ 4 3 -111.645166225727891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2376 % Double Excitation Contribution (+/-): 0.2071 % / 0.5553 % ||T1||/||T2|| : 11.4091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.625520 | | 2 3 | 2 1 | 35 | | -0.268610 | | 3 2 | 1 1 | 19 | | 0.625539 | | 3 2 | 2 1 | 20 | | -0.268621 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.004616 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.004615 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.003811 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.003807 | | 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004257 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.003865 | | 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.003851 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.004453 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.005212 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.005658 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.007018 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.003722 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.005211 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.007018 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.003722 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.005658 | | 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004256 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.003866 | | 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.003851 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | 0.004454 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.007343 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.007164 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.009173 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.010846 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.015383 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.013605 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.003812 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.004278 | | 4 1 1 1 | 1 24 3 2 | 13 51 | (-) 8497 | 0.003505 | | 4 1 1 1 | 4 24 1 3 | 4 78 | (+) 9784 | 0.003993 | | 4 1 1 1 | 4 24 1 3 | 4 78 | (-) 9784 | -0.003913 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.013488 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.011399 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.004199 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.015385 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.013604 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.003524 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.004163 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.004090 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.004342 | | 3 1 2 1 | 1 16 1 2 | 19 43 | (+) 8119 | 0.003993 | | 3 1 2 1 | 1 16 1 2 | 19 43 | (-) 8119 | -0.003913 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.003989 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.004213 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.013486 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.003524 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.011250 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.011400 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.004977 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.004722 | | 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004692 | | 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.004319 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.005402 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005006 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.003496 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.008156 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.011084 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.003566 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.004839 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.006716 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.006187 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.004963 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.006673 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004192 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.003989 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.004213 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.004978 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.004721 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.005403 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005006 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.003497 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.008156 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.011084 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.003566 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.004839 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.006716 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.006187 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.004963 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.006674 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004192 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.007121 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.004200 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.004163 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.004090 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.004343 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.007344 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.007165 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.009173 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.010846 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.003812 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.004278 | | 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004692 | | 4 2 1 2 | 1 5 3 1 | 13 86 | (-) 10177 | 0.003504 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.011249 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.007120 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | 0.004318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.003493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0318 % Double Excitation Contribution (+/-): 0.2458 % / 0.7224 % ||T1||/||T2|| : 10.1136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.644565 | | 2 3 | 2 1 | 35 | | 0.244327 | | 3 2 | 1 1 | 19 | | 0.644566 | | 3 2 | 2 1 | 20 | | -0.244327 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006044 | | 3 2 1 1 | 1 1 2 1 | 16 1 | (-) 16 | 0.003949 | | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005880 | | 3 2 1 1 | 1 1 3 1 | 31 1 | (-) 31 | 0.005466 | | 3 2 1 1 | 1 1 1 2 | 1 16 | (-) 1171 | 0.003948 | | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | -0.008480 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1187 | 0.005343 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | -0.005880 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1264 | 0.005343 | | 3 2 1 1 | 1 1 1 3 | 1 31 | (+) 2341 | 0.007298 | | 3 2 1 1 | 1 1 1 3 | 1 31 | (-) 2341 | 0.005466 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.017142 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.009672 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.005502 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.009669 | | 3 2 1 1 | 2 2 3 3 | 32 32 | (-) 2450 | 0.004423 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | -0.005502 | | 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004513 | | 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.004179 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.004700 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.004513 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.004700 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | -0.004512 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.004701 | | 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | -0.004512 | | 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | 0.004179 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.004701 | | 4 1 2 2 | 4 10 1 1 | 49 55 | (-) 4261 | 0.006064 | | 4 1 2 2 | 4 14 1 1 | 49 59 | (+) 4573 | 0.004092 | | 1 1 3 2 | 22 1 1 1 | 73 46 | (-) 3583 | -0.006064 | | 1 1 3 2 | 23 1 1 1 | 74 46 | (+) 3584 | -0.004092 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.007929 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.007769 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.009858 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.011655 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.019131 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.014889 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.004539 | | 4 1 1 1 | 4 24 1 3 | 4 78 | (+) 9784 | -0.004258 | | 4 1 1 1 | 4 24 1 3 | 4 78 | (-) 9784 | 0.004165 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.015258 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.011848 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | -0.004887 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.019133 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.014889 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.004046 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.005038 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.004641 | | 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | -0.005062 | | 3 1 2 1 | 1 16 1 2 | 19 43 | (+) 8119 | 0.004257 | | 3 1 2 1 | 1 16 1 2 | 19 43 | (-) 8119 | -0.004164 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.004233 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.004428 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.015257 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.012625 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.011849 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.004171 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.004216 | | 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004970 | | 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.004445 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | -0.005721 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | 0.005317 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.008553 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.012220 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.005062 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | 0.006739 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.006429 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.005271 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.007274 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | -0.004421 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | -0.004232 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | -0.004428 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.004172 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.004216 | | 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.005062 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.005721 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005318 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.008554 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.012221 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.005062 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.006739 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.006429 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.005272 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.007275 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004421 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.008195 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.004888 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.004046 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.005038 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.004642 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.007930 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.007770 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.009859 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.011656 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | 0.004539 | | 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | 0.004971 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.012624 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | 0.008194 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | -0.004444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.003936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9692 % Double Excitation Contribution (+/-): 0.2651 % / 0.7656 % ||T1||/||T2|| : 9.7987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.281226 | | 2 3 | 2 1 | 35 | | 0.638106 | | 3 2 | 1 1 | 19 | | 0.281241 | | 3 2 | 2 1 | 20 | | 0.638137 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 3 1 | 31 2 | (-) 109 | 0.004922 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1187 | 0.005936 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1264 | -0.005936 | | 3 2 1 1 | 2 1 1 3 | 2 31 | (+) 2342 | -0.004352 | | 3 2 1 1 | 2 1 1 3 | 2 31 | (-) 2342 | -0.004921 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.011917 | | 3 2 1 1 | 1 2 1 3 | 1 32 | (+) 2419 | 0.004352 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.011925 | | 3 2 1 1 | 3 2 3 3 | 33 32 | (-) 2451 | -0.004070 | | 3 2 1 1 | 2 3 3 3 | 32 33 | (-) 2528 | 0.004070 | | 4 2 2 1 | 4 2 1 1 | 49 2 | (-) 127 | 0.004258 | | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.009013 | | 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | 0.006015 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.005647 | | 1 2 3 1 | 2 2 1 1 | 53 2 | (-) 131 | 0.004723 | | 1 2 3 1 | 22 2 1 1 | 73 2 | (-) 151 | -0.005260 | | 1 2 3 1 | 23 2 1 1 | 74 2 | (-) 152 | 0.005594 | | 3 1 1 2 | 2 1 1 1 | 2 46 | (-) 3512 | 0.005259 | | 3 1 1 2 | 2 2 1 1 | 2 47 | (-) 3590 | -0.005594 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.009015 | | 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | -0.006015 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.005647 | | 3 1 1 2 | 2 10 1 1 | 2 55 | (-) 4214 | 0.004258 | | 3 1 1 2 | 2 14 1 1 | 2 59 | (-) 4526 | 0.004723 | | 4 1 2 2 | 4 7 1 1 | 49 52 | (-) 4027 | 0.004378 | | 4 1 2 2 | 1 10 1 1 | 46 55 | (+) 4258 | 0.005719 | | 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 4258 | 0.004378 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.007754 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.006989 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.008176 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.008956 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.010843 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.009043 | | 4 1 1 1 | 2 18 1 2 | 2 45 | (+) 8198 | 0.005287 | | 4 1 1 1 | 2 18 1 2 | 2 45 | (-) 8198 | -0.005429 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.008518 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.006426 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.005232 | | 4 1 1 1 | 4 19 2 2 | 10 46 | (+) 8254 | -0.004533 | | 4 1 1 1 | 1 20 1 2 | 1 47 | (+) 8293 | 0.004131 | | 4 1 1 1 | 1 20 1 2 | 1 47 | (-) 8293 | -0.005162 | | 4 1 1 1 | 2 20 1 2 | 2 47 | (+) 8294 | -0.006123 | | 4 1 1 1 | 1 22 3 2 | 13 49 | (-) 8401 | -0.004200 | | 4 1 1 1 | 2 22 3 2 | 14 49 | (-) 8402 | 0.004414 | | 4 1 1 1 | 2 26 1 2 | 2 53 | (+) 8582 | 0.004494 | | 4 1 1 1 | 2 26 1 2 | 2 53 | (-) 8582 | -0.004062 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.010336 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.007968 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.010840 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.009043 | | 4 1 1 1 | 4 26 2 3 | 10 80 | (-) 9886 | -0.009041 | | 4 1 1 1 | 6 26 2 3 | 12 80 | (+) 9888 | -0.010918 | | 4 1 1 1 | 6 26 2 3 | 12 80 | (-) 9888 | 0.013591 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | 0.009958 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.014375 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.013639 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.010339 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | -0.009958 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010404 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.007968 | | 3 1 2 1 | 7 18 1 2 | 25 45 | (-) 8221 | -0.009042 | | 3 1 2 1 | 9 18 1 2 | 27 45 | (+) 8223 | -0.010919 | | 3 1 2 1 | 9 18 1 2 | 27 45 | (-) 8223 | 0.013592 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.016280 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.014762 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.004576 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.006717 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.014981 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.004565 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.007168 | | 3 1 2 1 | 1 26 1 3 | 19 80 | (+) 9895 | 0.004545 | | 3 1 2 1 | 1 26 1 3 | 19 80 | (-) 9895 | -0.005444 | | 3 1 2 1 | 1 27 1 3 | 19 81 | (-) 9943 | -0.005161 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.016279 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.014761 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.004574 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.006715 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.014978 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.004565 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.007167 | | 2 1 3 1 | 1 18 1 2 | 34 45 | (+) 8230 | 0.004545 | | 2 1 3 1 | 1 18 1 2 | 34 45 | (-) 8230 | -0.005444 | | 2 1 3 1 | 1 19 1 2 | 34 46 | (-) 8278 | -0.004427 | | 2 1 3 1 | 3 19 1 2 | 36 46 | (-) 8280 | 0.004927 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.014376 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (+) 8292 | -0.007233 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.013641 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.007752 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.006987 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.008176 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.008955 | | 2 1 3 1 | 2 25 1 3 | 35 79 | (+) 9863 | 0.005286 | | 2 1 3 1 | 2 25 1 3 | 35 79 | (-) 9863 | -0.005428 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.008517 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.006425 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.005232 | | 2 1 3 1 | 10 26 1 3 | 43 80 | (+) 9919 | -0.004533 | | 2 1 3 1 | 1 27 1 3 | 34 81 | (-) 9958 | -0.004426 | | 2 1 3 1 | 3 27 1 3 | 36 81 | (-) 9960 | 0.004927 | | 4 2 1 2 | 2 7 3 1 | 14 88 | (+) 10274 | 0.006123 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010404 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (-) 10051 | -0.004200 | | 3 2 2 2 | 14 2 1 1 | 32 83 | (+) 10052 | 0.007233 | | 3 2 2 2 | 14 2 1 1 | 32 83 | (-) 10052 | 0.004413 | | 2 2 3 2 | 14 4 1 1 | 47 85 | (+) 10163 | -0.004130 | | 2 2 3 2 | 2 6 1 1 | 35 87 | (+) 10247 | 0.004493 | | 2 2 3 2 | 2 6 1 1 | 35 87 | (-) 10247 | -0.004062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.004061 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -112.5214916912989054 Iter. 1: Coupled cluster CCSD energy : -112.5263369874122361 Iter. 2: Coupled cluster CCSD energy : -112.5311366463136267 Iter. 3: Coupled cluster CCSD energy : -112.5310678780176943 Iter. 4: Coupled cluster CCSD energy : -112.5310626979837281 Iter. 5: Coupled cluster CCSD energy : -112.5310694292267470 Iter. 6: Coupled cluster CCSD energy : -112.5310680536291130 Iter. 7: Coupled cluster CCSD energy : -112.5310681321903559 Iter. 8: Coupled cluster CCSD energy : -112.5310681096734982 Iter. 9: Coupled cluster CCSD energy : -112.5310680918319974 Iter. 10: Coupled cluster CCSD energy : -112.5310680856754573 CCSD energy converged to within 0.10D-07 is -112.531068085675 Final 2-norm of the CC vector function: 2.02622223D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.2079240023 Total RSTAR energy: -112.5214916913 Total CCSD energy: -112.5310680857 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4892953389 13.3144034598 2 0.5732194269 15.5980940607 3 0.6982452749 19.0002204470 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.041772746746034 @@ 1 2 -111.957848658822087 @@ 1 3 -111.832822810816907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4313 % Double Excitation Contribution : 4.5687 % ||T1||/||T2|| : 4.5703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.967397 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068177 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.087367 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.046587 | | 1 1 1 1 | 7 1 3 3 | 61 55 | 1885 | -0.044128 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.073645 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.073645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195378 Printed all double excitations greater than 0.042749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4062 % Double Excitation Contribution : 3.5938 % ||T1||/||T2|| : 5.1793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.963399 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.045921 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.112794 | | 1 1 1 1 | 7 2 3 3 | 61 56 | 1886 | -0.042930 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.039273 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.039273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0214 % Double Excitation Contribution : 4.9786 % ||T1||/||T2|| : 4.3688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.633590 | | 2 2 | 2 1 | 83 | | 0.237380 | | 3 3 | 1 1 | 97 | | 0.633595 | | 3 3 | 2 1 | 98 | | -0.237380 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.051947 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.066733 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.051947 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.066733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194958 Printed all double excitations greater than 0.044625 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4603923446 12.5279129754 2 0.5076078844 13.8127131715 3 0.6370877090 17.3360384262 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.070675741105134 @@ 1 2 -112.023460201237185 @@ 1 3 -111.893980376633195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9727 % Double Excitation Contribution (+/-): 0.1849 % / 0.8424 % ||T1||/||T2|| : 9.8154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.941004 | | 1 1 | 2 3 | 56 | | -0.285973 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034058 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.022439 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.034449 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.034449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2714 % Double Excitation Contribution (+/-): 0.0986 % / 0.6300 % ||T1||/||T2|| : 11.6728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.290535 | | 1 1 | 2 3 | 56 | | 0.942849 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039941 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.025813 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.020884 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.020884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.017071 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1340 % Double Excitation Contribution (+/-): 0.2859 % / 0.5802 % ||T1||/||T2|| : 10.6989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.597913 | | 2 2 | 2 1 | 83 | | -0.281612 | | 3 3 | 1 1 | 97 | | 0.597914 | | 3 3 | 2 1 | 98 | | -0.281611 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.022495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018612 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4353203206 11.8456684986 2 0.6083079721 16.5529019468 3 0.6679687831 18.1763551962 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.095747765063308 @@ 2 2 -111.922760113573531 @@ 2 3 -111.863099302611658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0704 % Double Excitation Contribution : 4.9296 % ||T1||/||T2|| : 4.3915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.955617 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.074220 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.098518 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.050879 | | 2 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.048930 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.047476 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.056364 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.052424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195008 Printed all double excitations greater than 0.044405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2100 % Double Excitation Contribution : 3.7900 % ||T1||/||T2|| : 5.0384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.948906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.043335 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.079772 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.063079 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.045305 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.043662 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.049046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.196173 Printed all double excitations greater than 0.038936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9421 % Double Excitation Contribution : 5.0579 % ||T1||/||T2|| : 4.3326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.909689 | | 2 1 | 2 2 | 17 | | -0.256822 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.083933 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.052047 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.063240 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.047522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.194877 Printed all double excitations greater than 0.044979 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3559190996 9.6850513665 2 0.5671323520 15.4324563279 3 0.6298517861 17.1391389465 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.175148986089638 @@ 2 2 -111.963935733683783 @@ 2 3 -111.901216299591653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2510 % Double Excitation Contribution (+/-): 0.1098 % / 0.6392 % ||T1||/||T2|| : 11.5113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.907192 | | 2 1 | 2 3 | 32 | | -0.363378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022627 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.031409 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.017582 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.023607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9609 % Double Excitation Contribution (+/-): 0.1575 % / 0.8816 % ||T1||/||T2|| : 9.7589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.381029 | | 2 1 | 2 3 | 32 | | 0.901010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | -0.020763 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.029802 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.032131 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.032962 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.021972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6088 % Double Excitation Contribution (+/-): 0.3190 % / 1.0722 % ||T1||/||T2|| : 8.4191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.885928 | | 2 1 | 2 2 | 17 | | -0.384053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.023867 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.030880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023590 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4353203206 11.8456684986 2 0.6083079721 16.5529019468 3 0.6679687831 18.1763551962 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.095747765063294 @@ 3 2 -111.922760113573545 @@ 3 3 -111.863099302611644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0704 % Double Excitation Contribution : 4.9296 % ||T1||/||T2|| : 4.3915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.955617 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.074220 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.098518 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.050879 | | 3 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.048930 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.052424 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.047476 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.056364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195008 Printed all double excitations greater than 0.044405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2100 % Double Excitation Contribution : 3.7900 % ||T1||/||T2|| : 5.0384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.948906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.043335 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.079772 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.045305 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.063079 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.043662 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.049046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.196173 Printed all double excitations greater than 0.038936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9421 % Double Excitation Contribution : 5.0579 % ||T1||/||T2|| : 4.3326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.909689 | | 3 1 | 2 2 | 17 | | -0.256822 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.063240 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.047522 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.083933 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.052047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.194877 Printed all double excitations greater than 0.044979 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3559190996 9.6850513665 2 0.5671323520 15.4324563279 3 0.6298517861 17.1391389465 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.175148986089638 @@ 3 2 -111.963935733683783 @@ 3 3 -111.901216299591653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2510 % Double Excitation Contribution (+/-): 0.1098 % / 0.6392 % ||T1||/||T2|| : 11.5113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.907192 | | 3 1 | 2 3 | 32 | | -0.363378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022627 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.031409 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.023607 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.017582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9609 % Double Excitation Contribution (+/-): 0.1575 % / 0.8816 % ||T1||/||T2|| : 9.7589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.381029 | | 3 1 | 2 3 | 32 | | 0.901010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | -0.020763 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.029802 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.032131 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.032962 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.021972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6088 % Double Excitation Contribution (+/-): 0.3190 % / 1.0722 % ||T1||/||T2|| : 8.4191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.885928 | | 3 1 | 2 2 | 17 | | -0.384053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.030880 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.023867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023590 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6972548226 18.9732688690 2 0.6982453316 19.0002219917 3 0.8812427861 23.9798360347 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.833813263111779 @@ 4 2 -111.832822754047712 @@ 4 3 -111.649825299580826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5235 % Double Excitation Contribution : 3.4765 % ||T1||/||T2|| : 5.2692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.632943 | | 2 3 | 2 1 | 35 | | -0.248002 | | 3 2 | 1 1 | 19 | | -0.632944 | | 3 2 | 2 1 | 20 | | 0.248003 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | 17 | -0.010220 | | 3 2 1 1 | 3 1 3 1 | 33 1 | 33 | -0.008701 | | 3 2 1 1 | 1 2 1 2 | 1 17 | 1249 | 0.010220 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.023259 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.014561 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.023259 | | 3 2 1 1 | 1 3 1 3 | 1 33 | 2497 | 0.008701 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.014561 | | 4 2 2 1 | 4 1 1 1 | 49 1 | 49 | 0.011642 | | 4 2 2 1 | 2 1 1 3 | 47 31 | 2387 | -0.008940 | | 4 2 2 1 | 4 1 1 3 | 49 31 | 2389 | 0.022824 | | 4 2 2 1 | 4 2 1 3 | 49 32 | 2467 | -0.013771 | | 4 2 2 1 | 4 3 1 3 | 49 33 | 2545 | -0.010339 | | 1 2 3 1 | 2 1 1 1 | 53 1 | 53 | 0.012831 | | 1 2 3 1 | 22 1 1 1 | 73 1 | 73 | -0.011642 | | 1 2 3 1 | 23 1 1 1 | 74 1 | 74 | 0.012831 | | 1 2 3 1 | 2 1 1 2 | 53 16 | 1223 | -0.007974 | | 1 2 3 1 | 23 1 1 2 | 74 16 | 1244 | -0.007974 | | 1 2 3 1 | 22 1 1 3 | 73 31 | 2413 | -0.022824 | | 1 2 3 1 | 22 2 1 3 | 73 32 | 2491 | 0.013771 | | 1 2 3 1 | 22 3 1 3 | 73 33 | 2569 | 0.010339 | | 3 1 1 2 | 1 1 1 1 | 1 46 | 3511 | 0.011642 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 3541 | 0.022824 | | 3 1 1 2 | 2 1 3 1 | 32 46 | 3542 | -0.013771 | | 3 1 1 2 | 3 1 3 1 | 33 46 | 3543 | -0.010339 | | 3 1 1 2 | 1 2 1 1 | 1 47 | 3589 | -0.012831 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 3604 | 0.007974 | | 3 1 1 2 | 1 8 3 1 | 31 53 | 4087 | 0.008940 | | 3 1 1 2 | 1 10 1 1 | 1 55 | 4213 | 0.011642 | | 3 1 1 2 | 1 10 3 1 | 31 55 | 4243 | 0.022824 | | 3 1 1 2 | 2 10 3 1 | 32 55 | 4244 | -0.013771 | | 3 1 1 2 | 3 10 3 1 | 33 55 | 4245 | -0.010339 | | 3 1 1 2 | 1 14 1 1 | 1 59 | 4525 | 0.012831 | | 3 1 1 2 | 1 14 2 1 | 16 59 | 4540 | -0.007974 | | 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | -0.013993 | | 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | 0.020846 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.034148 | | 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | 0.029720 | | 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | 0.011487 | | 4 1 1 1 | 5 19 1 2 | 5 46 | 8249 | -0.010537 | | 4 1 1 1 | 1 19 2 2 | 7 46 | 8251 | -0.008458 | | 4 1 1 1 | 2 22 3 2 | 14 49 | 8402 | -0.008984 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.034148 | | 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | -0.024683 | | 4 1 1 1 | 4 25 1 3 | 4 79 | 9832 | 0.007536 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.034148 | | 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | -0.029720 | | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.009940 | | 4 1 1 1 | 5 27 3 3 | 17 81 | 9941 | 0.010060 | | 4 1 1 1 | 6 27 3 3 | 18 81 | 9942 | 0.008972 | | 3 1 2 1 | 4 3 1 2 | 22 30 | 7498 | 0.016438 | | 3 1 2 1 | 5 3 1 2 | 23 30 | 7499 | -0.008458 | | 3 1 2 1 | 2 17 1 2 | 20 44 | 8168 | 0.007772 | | 3 1 2 1 | 3 17 1 2 | 21 44 | 8169 | 0.010548 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.034148 | | 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | 0.024683 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.012888 | | 3 1 2 1 | 14 19 1 2 | 32 46 | 8276 | -0.010059 | | 3 1 2 1 | 15 19 1 2 | 33 46 | 8277 | -0.012936 | | 3 1 2 1 | 1 21 1 2 | 19 48 | 8359 | 0.007931 | | 3 1 2 1 | 2 21 1 2 | 20 48 | 8360 | -0.009327 | | 3 1 2 1 | 2 23 1 3 | 20 77 | 9752 | 0.009654 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.028640 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.007502 | | 3 1 2 1 | 7 24 1 3 | 25 78 | 9805 | 0.016438 | | 3 1 2 1 | 8 24 1 3 | 26 78 | 9806 | -0.015151 | | 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | -0.017203 | | 3 1 2 1 | 13 24 1 3 | 31 78 | 9811 | -0.009821 | | 3 1 2 1 | 2 25 1 3 | 20 79 | 9848 | -0.007772 | | 3 1 2 1 | 3 25 1 3 | 21 79 | 9849 | -0.010548 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.012889 | | 3 1 2 1 | 14 27 1 3 | 32 81 | 9956 | 0.010060 | | 3 1 2 1 | 15 27 1 3 | 33 81 | 9957 | 0.012936 | | 2 1 3 1 | 4 3 1 2 | 37 30 | 7513 | -0.016438 | | 2 1 3 1 | 5 3 1 2 | 38 30 | 7514 | 0.008458 | | 2 1 3 1 | 2 15 1 2 | 35 42 | 8087 | -0.009654 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.028640 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.007502 | | 2 1 3 1 | 7 16 1 2 | 40 43 | 8140 | 0.016438 | | 2 1 3 1 | 8 16 1 2 | 41 43 | 8141 | 0.015151 | | 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | 0.017203 | | 2 1 3 1 | 13 16 1 2 | 46 43 | 8146 | 0.009821 | | 2 1 3 1 | 1 17 1 2 | 34 44 | 8182 | -0.007536 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.009940 | | 2 1 3 1 | 14 19 1 2 | 47 46 | 8291 | -0.010059 | | 2 1 3 1 | 15 19 1 2 | 48 46 | 8292 | -0.008972 | | 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | 0.013993 | | 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | -0.020846 | | 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | -0.011487 | | 2 1 3 1 | 5 26 1 3 | 38 80 | 9914 | 0.010537 | | 2 1 3 1 | 7 26 1 3 | 40 80 | 9916 | -0.008458 | | 4 2 1 2 | 4 2 1 1 | 4 83 | 10024 | -0.007931 | | 4 2 1 2 | 5 2 1 1 | 5 83 | 10025 | 0.009327 | | 3 2 2 2 | 14 2 1 1 | 32 83 | 10052 | 0.008984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.196493 Printed all double excitations greater than 0.007458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0876 % Double Excitation Contribution : 5.9124 % ||T1||/||T2|| : 3.9892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.630455 | | 2 3 | 2 1 | 35 | | -0.236263 | | 3 2 | 1 1 | 19 | | 0.630455 | | 3 2 | 2 1 | 20 | | -0.236263 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.103378 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.066406 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.066406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.193997 Printed all double excitations greater than 0.048631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5972 % Double Excitation Contribution : 6.4028 % ||T1||/||T2|| : 3.8234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.244717 | | 2 3 | 2 1 | 35 | | 0.610793 | | 3 2 | 1 1 | 19 | | 0.244691 | | 3 2 | 2 1 | 20 | | 0.610725 | | 4 1 | 1 3 | 13 | | -0.250133 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.064069 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.064062 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.093820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193491 Printed all double excitations greater than 0.050608 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6692145984 18.2102555573 2 0.6908576200 18.7991921335 3 0.8691849568 23.6517258094 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.861853487228117 @@ 4 2 -111.840210465628672 @@ 4 3 -111.661883128859557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0788 % Double Excitation Contribution (+/-): 0.1869 % / 0.7342 % ||T1||/||T2|| : 10.3711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.622273 | | 2 3 | 2 1 | 35 | | -0.273158 | | 3 2 | 1 1 | 19 | | 0.622273 | | 3 2 | 2 1 | 20 | | -0.273158 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.004900 | | 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.004316 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.004900 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.009325 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.006080 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.009325 | | 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.004316 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.006080 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | 0.004074 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.005823 | | 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.005087 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.005384 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | 0.004484 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.005178 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.005835 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.006279 | | 1 2 3 1 | 23 1 1 2 | 74 16 | (-) 1244 | -0.003861 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.010480 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.006326 | | 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.004707 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.005835 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.010480 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.006326 | | 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.004707 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.006279 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 3604 | 0.003861 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.005384 | | 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | -0.004074 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.005823 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | 0.004484 | | 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.005087 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | 0.005178 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.006324 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.006730 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.007339 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.009966 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.016196 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.015128 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.004396 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.006202 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.005517 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.004363 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (+) 8252 | 0.003982 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.004041 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.012308 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.010967 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.016196 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.015128 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.005011 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.005446 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.005235 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004105 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.005006 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.012308 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.008899 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.010967 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.006425 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006014 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (+) 8359 | -0.003851 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004418 | | 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004669 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.004422 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.004730 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.004468 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.009065 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.013218 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.004294 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.008094 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.007627 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.007458 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.005519 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008075 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004774 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004105 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005006 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.006425 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006014 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.004422 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.004730 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.004468 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.009065 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.013218 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.004294 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.008094 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.007627 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.007458 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.005519 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008075 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004774 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.005800 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.005011 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.005446 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.005235 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.006324 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.006730 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.007339 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.009966 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.004396 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.006202 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.005517 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.004363 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (+) 9917 | 0.003982 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.004041 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (+) 10024 | -0.003851 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004418 | | 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004669 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.008899 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.005800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.003839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2504 % Double Excitation Contribution (+/-): 0.2177 % / 1.5319 % ||T1||/||T2|| : 7.4936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.636751 | | 2 3 | 2 1 | 35 | | 0.253639 | | 3 2 | 1 1 | 19 | | 0.636750 | | 3 2 | 2 1 | 20 | | -0.253639 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.054233 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.034532 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.034532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.026455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4287 % Double Excitation Contribution (+/-): 0.2330 % / 1.3383 % ||T1||/||T2|| : 7.9146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.283990 | | 2 3 | 2 1 | 35 | | 0.633458 | | 3 2 | 1 1 | 19 | | 0.283993 | | 3 2 | 2 1 | 20 | | 0.633466 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.037234 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.037234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.025070 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -112.5310680856754573 Iter. 1: Coupled cluster CC3 energy : -112.5407365778774817 Iter. 2: Coupled cluster CC3 energy : -112.5407845100356923 Iter. 3: Coupled cluster CC3 energy : -112.5409947829683546 Iter. 4: Coupled cluster CC3 energy : -112.5410182397583156 Iter. 5: Coupled cluster CC3 energy : -112.5410135384201595 Iter. 6: Coupled cluster CC3 energy : -112.5410141369265347 Iter. 7: Coupled cluster CC3 energy : -112.5410141010718377 Iter. 8: Coupled cluster CC3 energy : -112.5410140880821217 Iter. 9: Coupled cluster CC3 energy : -112.5410140845562950 CC3 energy converged to within 0.10D-07 is -112.541014084556 Final 2-norm of the CC vector function: 1.63836663D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.2079240023 Total RSTAR energy: -112.5310680857 Total CC3 energy: -112.5410140846 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.698245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4866313026 13.2419113433 2 0.5709434959 15.5361628289 3 0.6946031064 18.9011120027 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.054382781968997 @@ 1 2 -111.970070588663816 @@ 1 3 -111.846410978120090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4591 % Double Excitation Contribution : 5.5409 % ||T1||/||T2|| : 4.1289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.962515 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.079267 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.094697 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.050389 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.083023 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.083023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.194380 Printed all double excitations greater than 0.047078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9026 % Double Excitation Contribution : 4.0974 % ||T1||/||T2|| : 4.8380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.961987 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.048555 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.118477 | | 1 1 1 1 | 7 2 3 3 | 61 56 | 1886 | -0.043191 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.044406 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.044406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195860 Printed all double excitations greater than 0.040484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3851 % Double Excitation Contribution : 6.6149 % ||T1||/||T2|| : 3.7573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.628433 | | 2 2 | 2 1 | 83 | | 0.233380 | | 3 3 | 1 1 | 97 | | 0.628433 | | 3 3 | 2 1 | 98 | | -0.233380 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.069497 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.082950 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.069497 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.082950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.193272 Printed all double excitations greater than 0.051439 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= 0.694603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486633 13.241971 2 0.570945 15.536200 3 0.694606 18.901179 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.846408525779864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4591 % Double Excitation Contribution : 5.5409 % ||T1||/||T2|| : 4.1289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.962515 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.079267 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.094697 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.050389 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.083023 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.083023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.194380 Printed all double excitations greater than 0.047078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9026 % Double Excitation Contribution : 4.0974 % ||T1||/||T2|| : 4.8380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.961987 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.048556 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.118477 | | 1 1 1 1 | 7 2 3 3 | 61 56 | 1886 | -0.043191 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.044406 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.044406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195860 Printed all double excitations greater than 0.040484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3851 % Double Excitation Contribution : 6.6149 % ||T1||/||T2|| : 3.7573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.628433 | | 2 2 | 2 1 | 83 | | 0.233380 | | 3 3 | 1 1 | 97 | | 0.628433 | | 3 3 | 2 1 | 98 | | -0.233380 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.069497 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.082950 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.069497 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.082950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.193272 Printed all double excitations greater than 0.051439 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= 0.570945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486797 13.246415 2 0.571051 15.539093 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= 0.571051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486797 13.246413 2 0.571051 15.539092 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.969962943872218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5027 % Double Excitation Contribution : 5.4973 % ||T1||/||T2|| : 4.1462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.962744 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.078656 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.094312 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.050227 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.082644 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.082644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.194425 Printed all double excitations greater than 0.046893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9232 % Double Excitation Contribution : 4.0768 % ||T1||/||T2|| : 4.8507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.962067 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.048426 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.118201 | | 1 1 1 1 | 7 2 3 3 | 61 56 | 1886 | -0.043197 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.044190 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.044190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195881 Printed all double excitations greater than 0.040382 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486901 13.249252 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486901 13.249250 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 -112.054113076722871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5288 % Double Excitation Contribution : 5.4712 % ||T1||/||T2|| : 4.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.962880 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.078289 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.094077 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.050139 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.082412 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.082412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.194452 Printed all double excitations greater than 0.046781 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.637088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4581851303 12.4678516201 2 0.5068188776 13.7912432021 3 0.6369410158 17.3320466994 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.082828954248242 @@ 1 2 -112.034195206996358 @@ 1 3 -111.904073068779155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7681 % Double Excitation Contribution (+/-): 0.2220 % / 1.0099 % ||T1||/||T2|| : 8.9540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.940455 | | 1 1 | 2 3 | 56 | | -0.284350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037269 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.023605 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.038570 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.038570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1468 % Double Excitation Contribution (+/-): 0.1178 % / 0.7355 % ||T1||/||T2|| : 10.7797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.276416 | | 1 1 | 2 3 | 56 | | 0.946625 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.043623 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.026342 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.023262 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.023262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9683 % Double Excitation Contribution (+/-): 0.3562 % / 0.6754 % ||T1||/||T2|| : 9.7944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.599782 | | 2 2 | 2 1 | 83 | | -0.279906 | | 3 3 | 1 1 | 97 | | 0.599782 | | 3 3 | 2 1 | 98 | | -0.279906 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.026777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020314 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= 0.636941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458185 12.467852 2 0.506819 13.791243 3 0.636941 17.332043 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.904073192508434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7681 % Double Excitation Contribution (+/-): 0.2220 % / 1.0099 % ||T1||/||T2|| : 8.9540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.940456 | | 1 1 | 2 3 | 56 | | -0.284349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037269 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.023605 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.038570 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.038570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1468 % Double Excitation Contribution (+/-): 0.1178 % / 0.7355 % ||T1||/||T2|| : 10.7797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.276416 | | 1 1 | 2 3 | 56 | | 0.946625 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.043623 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.026342 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.023262 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.023262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9683 % Double Excitation Contribution (+/-): 0.3562 % / 0.6754 % ||T1||/||T2|| : 9.7944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.599782 | | 2 2 | 2 1 | 83 | | -0.279906 | | 3 3 | 1 1 | 97 | | 0.599782 | | 3 3 | 2 1 | 98 | | -0.279906 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.026777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020314 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= 0.506819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458332 12.471836 2 0.506881 13.792921 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.034133566196445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7760 % Double Excitation Contribution (+/-): 0.2206 % / 1.0034 % ||T1||/||T2|| : 8.9834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.940464 | | 1 1 | 2 3 | 56 | | -0.284460 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037093 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.023559 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.038416 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.038416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1517 % Double Excitation Contribution (+/-): 0.1170 % / 0.7314 % ||T1||/||T2|| : 10.8111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.277072 | | 1 1 | 2 3 | 56 | | 0.946459 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.043439 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.026325 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.023175 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.023175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018421 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458382 12.473219 Converged root to diff. -0.000051 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.082631720693314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7784 % Double Excitation Contribution (+/-): 0.2202 % / 1.0014 % ||T1||/||T2|| : 8.9923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.940483 | | 1 1 | 2 3 | 56 | | -0.284436 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037044 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.023548 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.038372 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.038372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022105 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.667969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4332610103 11.7896318157 2 0.6064201689 16.5015322089 3 0.6667864419 18.1441820558 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.107753074209427 @@ 2 2 -111.934593915645323 @@ 2 3 -111.874227642681916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2128 % Double Excitation Contribution : 5.7872 % ||T1||/||T2|| : 4.0348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.951804 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084984 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.105403 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.053834 | | 2 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.049483 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.053633 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.063311 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.059343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194127 Printed all double excitations greater than 0.048113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4483 % Double Excitation Contribution : 4.5517 % ||T1||/||T2|| : 4.5793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.946292 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052039 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089859 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.070213 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.050946 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.048658 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.052056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4141 % Double Excitation Contribution : 6.5859 % ||T1||/||T2|| : 3.7662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.901946 | | 2 1 | 2 2 | 17 | | -0.257289 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.101285 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.058658 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | 0.053128 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.078353 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.053991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.193302 Printed all double excitations greater than 0.051326 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= 0.666786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433262 11.789664 2 0.606421 16.501568 3 0.666785 18.144152 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.874228743510244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2128 % Double Excitation Contribution : 5.7872 % ||T1||/||T2|| : 4.0348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.951804 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084984 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.105403 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.053834 | | 2 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.049483 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.053633 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.063311 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.059343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194127 Printed all double excitations greater than 0.048113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4483 % Double Excitation Contribution : 4.5517 % ||T1||/||T2|| : 4.5793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.946292 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052039 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089859 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.070213 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.050946 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.048658 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.052056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4141 % Double Excitation Contribution : 6.5859 % ||T1||/||T2|| : 3.7662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.901945 | | 2 1 | 2 2 | 17 | | -0.257288 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.101285 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.058658 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | 0.053128 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.078353 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.053991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.193302 Printed all double excitations greater than 0.051326 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= 0.606421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433334 11.791631 2 0.606501 16.503723 Converged root to diff. -0.000079 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.934513414114804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2293 % Double Excitation Contribution : 5.7707 % ||T1||/||T2|| : 4.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.951887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084720 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.105251 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.053783 | | 2 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.049482 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.053553 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.063189 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.059216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194144 Printed all double excitations greater than 0.048045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4632 % Double Excitation Contribution : 4.5368 % ||T1||/||T2|| : 4.5872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.946362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.051802 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089638 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.070110 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.050857 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.048535 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.052002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195411 Printed all double excitations greater than 0.042599 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433530 11.796947 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433530 11.796942 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.107484429984581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2730 % Double Excitation Contribution : 5.7270 % ||T1||/||T2|| : 4.0572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.952113 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084040 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.104869 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.053653 | | 2 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.049480 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.053303 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.062867 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.058885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194189 Printed all double excitations greater than 0.047862 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.629852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3549719346 9.6592776955 2 0.5656541655 15.3922328286 3 0.6293881076 17.1265216142 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.186042149980636 @@ 2 2 -111.975359919011439 @@ 2 3 -111.911625976916042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1314 % Double Excitation Contribution (+/-): 0.1259 % / 0.7428 % ||T1||/||T2|| : 10.6828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.907526 | | 2 1 | 2 3 | 32 | | -0.361356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025708 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.033515 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.019507 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.026520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7712 % Double Excitation Contribution (+/-): 0.1879 % / 1.0409 % ||T1||/||T2|| : 8.9654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.379063 | | 2 1 | 2 3 | 32 | | 0.900895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | -0.023219 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.033731 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.036209 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.035052 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.023349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2056 % Double Excitation Contribution (+/-): 0.4202 % / 1.3742 % ||T1||/||T2|| : 7.3979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.883909 | | 2 1 | 2 2 | 17 | | -0.382199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029256 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | -0.027867 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.027520 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.038006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026791 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= 0.629388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354972 9.659284 2 0.565654 15.392235 3 0.629387 17.126487 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.911627253721051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1314 % Double Excitation Contribution (+/-): 0.1259 % / 0.7428 % ||T1||/||T2|| : 10.6828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.907526 | | 2 1 | 2 3 | 32 | | -0.361356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025708 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.033515 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.019507 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.026520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7712 % Double Excitation Contribution (+/-): 0.1879 % / 1.0409 % ||T1||/||T2|| : 8.9654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.379062 | | 2 1 | 2 3 | 32 | | 0.900895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | -0.023219 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.033731 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.036209 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.035052 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.023349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2056 % Double Excitation Contribution (+/-): 0.4202 % / 1.3742 % ||T1||/||T2|| : 7.3979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.883909 | | 2 1 | 2 2 | 17 | | -0.382199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029256 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | -0.027867 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.027520 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.038006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026791 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= 0.565654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355036 9.661022 2 0.565718 15.393980 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.975295711787382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1331 % Double Excitation Contribution (+/-): 0.1256 % / 0.7412 % ||T1||/||T2|| : 10.6937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.907537 | | 2 1 | 2 3 | 32 | | -0.361358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025649 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.033473 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.019474 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.026480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7743 % Double Excitation Contribution (+/-): 0.1873 % / 1.0384 % ||T1||/||T2|| : 8.9770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.379001 | | 2 1 | 2 3 | 32 | | 0.900939 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | -0.023185 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.033667 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.036145 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.035016 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.023333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022142 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355233 9.666393 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355233 9.666390 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 -112.185780762129781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1395 % Double Excitation Contribution (+/-): 0.1249 % / 0.7356 % ||T1||/||T2|| : 10.7336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.907589 | | 2 1 | 2 3 | 32 | | -0.361329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025425 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.033322 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.019366 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.026330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018553 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.667969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4332610103 11.7896318157 2 0.6064201689 16.5015322089 3 0.6667864419 18.1441820558 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.107753074209413 @@ 3 2 -111.934593915645365 @@ 3 3 -111.874227642681902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2128 % Double Excitation Contribution : 5.7872 % ||T1||/||T2|| : 4.0348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.951804 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084984 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.105403 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.053834 | | 3 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.049483 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.059343 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.053633 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.063311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194127 Printed all double excitations greater than 0.048113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4483 % Double Excitation Contribution : 4.5517 % ||T1||/||T2|| : 4.5793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.946292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052039 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089859 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.050946 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.070213 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.048658 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.052056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4141 % Double Excitation Contribution : 6.5859 % ||T1||/||T2|| : 3.7662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.901946 | | 3 1 | 2 2 | 17 | | -0.257289 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.078353 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.053991 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.101285 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.058658 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | 0.053128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.193302 Printed all double excitations greater than 0.051326 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= 0.666786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433262 11.789664 2 0.606421 16.501568 3 0.666785 18.144152 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.874228743510230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2128 % Double Excitation Contribution : 5.7872 % ||T1||/||T2|| : 4.0348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.951804 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084984 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.105403 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.053834 | | 3 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.049483 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.059343 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.053633 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.063311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194127 Printed all double excitations greater than 0.048113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4483 % Double Excitation Contribution : 4.5517 % ||T1||/||T2|| : 4.5793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.946292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052039 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089859 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.050946 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.070213 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.048658 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.052056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4141 % Double Excitation Contribution : 6.5859 % ||T1||/||T2|| : 3.7662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.901945 | | 3 1 | 2 2 | 17 | | -0.257288 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.078353 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.053991 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.101285 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.058658 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | 0.053128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.193302 Printed all double excitations greater than 0.051326 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= 0.606421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433334 11.791631 2 0.606501 16.503723 Converged root to diff. -0.000079 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.934513414114846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2293 % Double Excitation Contribution : 5.7707 % ||T1||/||T2|| : 4.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.951887 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084720 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.105251 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.053783 | | 3 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.049482 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.059216 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.053553 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.063189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194144 Printed all double excitations greater than 0.048045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4632 % Double Excitation Contribution : 4.5368 % ||T1||/||T2|| : 4.5872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.946362 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.051802 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089638 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.050857 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.070110 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.048535 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.052002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195411 Printed all double excitations greater than 0.042599 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433530 11.796947 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433530 11.796942 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.107484429984552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2730 % Double Excitation Contribution : 5.7270 % ||T1||/||T2|| : 4.0572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.952113 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084040 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.104869 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.053653 | | 3 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.049480 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.058885 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.053303 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.062867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194189 Printed all double excitations greater than 0.047862 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.629852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3549719346 9.6592776955 2 0.5656541655 15.3922328286 3 0.6293881076 17.1265216142 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.186042149980622 @@ 3 2 -111.975359919011467 @@ 3 3 -111.911625976916028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1314 % Double Excitation Contribution (+/-): 0.1259 % / 0.7428 % ||T1||/||T2|| : 10.6828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.907526 | | 3 1 | 2 3 | 32 | | -0.361356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025708 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.033515 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.026520 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.019507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7712 % Double Excitation Contribution (+/-): 0.1879 % / 1.0409 % ||T1||/||T2|| : 8.9654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.379063 | | 3 1 | 2 3 | 32 | | 0.900895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | -0.023219 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.033731 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.036209 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.035052 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.023349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2056 % Double Excitation Contribution (+/-): 0.4202 % / 1.3742 % ||T1||/||T2|| : 7.3979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.883909 | | 3 1 | 2 2 | 17 | | -0.382199 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.038006 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029256 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | -0.027867 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.027520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026791 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= 0.629388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354972 9.659284 2 0.565654 15.392235 3 0.629387 17.126487 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.911627253721036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1314 % Double Excitation Contribution (+/-): 0.1259 % / 0.7428 % ||T1||/||T2|| : 10.6828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.907526 | | 3 1 | 2 3 | 32 | | -0.361356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025708 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.033515 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.026520 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.019507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7712 % Double Excitation Contribution (+/-): 0.1879 % / 1.0409 % ||T1||/||T2|| : 8.9654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.379062 | | 3 1 | 2 3 | 32 | | 0.900895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | -0.023219 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.033731 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.036209 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.035052 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.023349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2056 % Double Excitation Contribution (+/-): 0.4202 % / 1.3742 % ||T1||/||T2|| : 7.3979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.883909 | | 3 1 | 2 2 | 17 | | -0.382199 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.038006 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029256 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | -0.027867 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.027520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026791 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= 0.565654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355036 9.661022 2 0.565718 15.393980 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.975295711787396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1331 % Double Excitation Contribution (+/-): 0.1256 % / 0.7412 % ||T1||/||T2|| : 10.6937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.907537 | | 3 1 | 2 3 | 32 | | -0.361358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025649 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.033473 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.026480 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.019474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7743 % Double Excitation Contribution (+/-): 0.1873 % / 1.0384 % ||T1||/||T2|| : 8.9770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.379001 | | 3 1 | 2 3 | 32 | | 0.900939 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | -0.023185 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.033667 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.036145 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.035016 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.023333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022142 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355233 9.666393 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355233 9.666390 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 -112.185780762129767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1395 % Double Excitation Contribution (+/-): 0.1249 % / 0.7356 % ||T1||/||T2|| : 10.7336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.907589 | | 3 1 | 2 3 | 32 | | -0.361329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025425 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.033322 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.026330 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.019366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018553 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.881243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6942840596 18.8924302977 2 0.6952697083 18.9192511628 3 0.8752497442 23.8167570685 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.846730024917747 @@ 4 2 -111.845744376231664 @@ 4 3 -111.665764340379752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7870 % Double Excitation Contribution : 8.2130 % ||T1||/||T2|| : 3.3430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.622979 | | 2 3 | 2 1 | 35 | | -0.231397 | | 3 2 | 1 1 | 19 | | 0.622979 | | 3 2 | 2 1 | 20 | | -0.231397 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.140925 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.083536 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.083536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191611 Printed all double excitations greater than 0.057317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7892 % Double Excitation Contribution : 4.2108 % ||T1||/||T2|| : 4.7695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.631409 | | 2 3 | 2 1 | 35 | | -0.244616 | | 3 2 | 1 1 | 19 | | -0.631410 | | 3 2 | 2 1 | 20 | | 0.244617 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | 17 | -0.011611 | | 3 2 1 1 | 3 1 3 1 | 33 1 | 33 | -0.009065 | | 3 2 1 1 | 1 2 1 2 | 1 17 | 1249 | 0.011611 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.026011 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.016742 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.026011 | | 3 2 1 1 | 1 3 1 3 | 1 33 | 2497 | 0.009065 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.016742 | | 4 2 2 1 | 4 1 1 1 | 49 1 | 49 | 0.012611 | | 4 2 2 1 | 2 1 1 3 | 47 31 | 2387 | -0.010646 | | 4 2 2 1 | 4 1 1 3 | 49 31 | 2389 | 0.025187 | | 4 2 2 1 | 4 2 1 3 | 49 32 | 2467 | -0.014924 | | 4 2 2 1 | 4 3 1 3 | 49 33 | 2545 | -0.011023 | | 1 2 3 1 | 2 1 1 1 | 53 1 | 53 | 0.013360 | | 1 2 3 1 | 22 1 1 1 | 73 1 | 73 | -0.012611 | | 1 2 3 1 | 23 1 1 1 | 74 1 | 74 | 0.013360 | | 1 2 3 1 | 2 1 1 2 | 53 16 | 1223 | -0.008378 | | 1 2 3 1 | 23 1 1 2 | 74 16 | 1244 | -0.008378 | | 1 2 3 1 | 22 1 1 3 | 73 31 | 2413 | -0.025187 | | 1 2 3 1 | 22 2 1 3 | 73 32 | 2491 | 0.014924 | | 1 2 3 1 | 22 3 1 3 | 73 33 | 2569 | 0.011023 | | 3 1 1 2 | 1 1 1 1 | 1 46 | 3511 | 0.012611 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 3541 | 0.025187 | | 3 1 1 2 | 2 1 3 1 | 32 46 | 3542 | -0.014924 | | 3 1 1 2 | 3 1 3 1 | 33 46 | 3543 | -0.011023 | | 3 1 1 2 | 1 2 1 1 | 1 47 | 3589 | -0.013360 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 3604 | 0.008378 | | 3 1 1 2 | 1 8 3 1 | 31 53 | 4087 | 0.010646 | | 3 1 1 2 | 1 10 1 1 | 1 55 | 4213 | 0.012611 | | 3 1 1 2 | 1 10 3 1 | 31 55 | 4243 | 0.025187 | | 3 1 1 2 | 2 10 3 1 | 32 55 | 4244 | -0.014924 | | 3 1 1 2 | 3 10 3 1 | 33 55 | 4245 | -0.011023 | | 3 1 1 2 | 1 14 1 1 | 1 59 | 4525 | 0.013360 | | 3 1 1 2 | 1 14 2 1 | 16 59 | 4540 | -0.008378 | | 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | -0.016826 | | 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | 0.024130 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.040605 | | 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | 0.032643 | | 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | 0.013122 | | 4 1 1 1 | 5 19 1 2 | 5 46 | 8249 | -0.010950 | | 4 1 1 1 | 1 19 2 2 | 7 46 | 8251 | -0.009173 | | 4 1 1 1 | 2 22 3 2 | 14 49 | 8402 | -0.009860 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.040605 | | 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | -0.027546 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.040605 | | 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | -0.032643 | | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.011382 | | 4 1 1 1 | 5 27 3 3 | 17 81 | 9941 | 0.010902 | | 4 1 1 1 | 6 27 3 3 | 18 81 | 9942 | 0.009596 | | 3 1 2 1 | 4 3 1 2 | 22 30 | 7498 | 0.018168 | | 3 1 2 1 | 5 3 1 2 | 23 30 | 7499 | -0.009173 | | 3 1 2 1 | 2 17 1 2 | 20 44 | 8168 | 0.008388 | | 3 1 2 1 | 3 17 1 2 | 21 44 | 8169 | 0.010774 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.040605 | | 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | 0.027546 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.014413 | | 3 1 2 1 | 14 19 1 2 | 32 46 | 8276 | -0.010902 | | 3 1 2 1 | 15 19 1 2 | 33 46 | 8277 | -0.013723 | | 3 1 2 1 | 1 21 1 2 | 19 48 | 8359 | 0.008914 | | 3 1 2 1 | 2 21 1 2 | 20 48 | 8360 | -0.009915 | | 3 1 2 1 | 2 23 1 3 | 20 77 | 9752 | 0.010229 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.035354 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.008566 | | 3 1 2 1 | 7 24 1 3 | 25 78 | 9805 | 0.018168 | | 3 1 2 1 | 8 24 1 3 | 26 78 | 9806 | -0.016757 | | 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | -0.019043 | | 3 1 2 1 | 13 24 1 3 | 31 78 | 9811 | -0.010088 | | 3 1 2 1 | 2 25 1 3 | 20 79 | 9848 | -0.008388 | | 3 1 2 1 | 3 25 1 3 | 21 79 | 9849 | -0.010774 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.014413 | | 3 1 2 1 | 14 27 1 3 | 32 81 | 9956 | 0.010902 | | 3 1 2 1 | 15 27 1 3 | 33 81 | 9957 | 0.013723 | | 2 1 3 1 | 4 3 1 2 | 37 30 | 7513 | -0.018168 | | 2 1 3 1 | 5 3 1 2 | 38 30 | 7514 | 0.009173 | | 2 1 3 1 | 2 15 1 2 | 35 42 | 8087 | -0.010229 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.035354 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.008566 | | 2 1 3 1 | 7 16 1 2 | 40 43 | 8140 | 0.018168 | | 2 1 3 1 | 8 16 1 2 | 41 43 | 8141 | 0.016757 | | 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | 0.019043 | | 2 1 3 1 | 13 16 1 2 | 46 43 | 8146 | 0.010088 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.011382 | | 2 1 3 1 | 14 19 1 2 | 47 46 | 8291 | -0.010902 | | 2 1 3 1 | 15 19 1 2 | 48 46 | 8292 | -0.009596 | | 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | 0.016826 | | 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | -0.024130 | | 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | -0.013122 | | 2 1 3 1 | 5 26 1 3 | 38 80 | 9914 | 0.010950 | | 2 1 3 1 | 7 26 1 3 | 40 80 | 9916 | -0.009173 | | 4 2 1 2 | 4 2 1 1 | 4 83 | 10024 | -0.008914 | | 4 2 1 2 | 5 2 1 1 | 5 83 | 10025 | 0.009915 | | 3 2 2 2 | 14 2 1 1 | 32 83 | 10052 | 0.009860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195744 Printed all double excitations greater than 0.008208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0507 % Double Excitation Contribution : 18.9493 % ||T1||/||T2|| : 2.0681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.250087 | | 2 3 | 2 1 | 35 | | 0.483727 | | 3 2 | 1 1 | 19 | | 0.250087 | | 3 2 | 2 1 | 20 | | 0.483728 | | 4 1 | 1 3 | 13 | | -0.460491 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.238082 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.165915 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.165915 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.127031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.180056 Printed all double excitations greater than 0.087062 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= 0.875250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694296 18.892743 2 0.695275 18.919394 3 0.875273 23.817399 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.665740747941996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7931 % Double Excitation Contribution : 8.2069 % ||T1||/||T2|| : 3.3444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.623001 | | 2 3 | 2 1 | 35 | | -0.231407 | | 3 2 | 1 1 | 19 | | 0.623001 | | 3 2 | 2 1 | 20 | | -0.231407 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.140824 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.083491 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.083491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191617 Printed all double excitations greater than 0.057295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7907 % Double Excitation Contribution : 4.2093 % ||T1||/||T2|| : 4.7704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.631420 | | 2 3 | 2 1 | 35 | | -0.244608 | | 3 2 | 1 1 | 19 | | -0.631420 | | 3 2 | 2 1 | 20 | | 0.244608 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | 17 | -0.011608 | | 3 2 1 1 | 3 1 3 1 | 33 1 | 33 | -0.009064 | | 3 2 1 1 | 1 2 1 2 | 1 17 | 1249 | 0.011608 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.025999 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.016735 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.025999 | | 3 2 1 1 | 1 3 1 3 | 1 33 | 2497 | 0.009064 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.016735 | | 4 2 2 1 | 4 1 1 1 | 49 1 | 49 | 0.012609 | | 4 2 2 1 | 2 1 1 3 | 47 31 | 2387 | -0.010640 | | 4 2 2 1 | 4 1 1 3 | 49 31 | 2389 | 0.025183 | | 4 2 2 1 | 4 2 1 3 | 49 32 | 2467 | -0.014923 | | 4 2 2 1 | 4 3 1 3 | 49 33 | 2545 | -0.011023 | | 1 2 3 1 | 2 1 1 1 | 53 1 | 53 | 0.013359 | | 1 2 3 1 | 22 1 1 1 | 73 1 | 73 | -0.012609 | | 1 2 3 1 | 23 1 1 1 | 74 1 | 74 | 0.013359 | | 1 2 3 1 | 2 1 1 2 | 53 16 | 1223 | -0.008377 | | 1 2 3 1 | 23 1 1 2 | 74 16 | 1244 | -0.008377 | | 1 2 3 1 | 22 1 1 3 | 73 31 | 2413 | -0.025183 | | 1 2 3 1 | 22 2 1 3 | 73 32 | 2491 | 0.014923 | | 1 2 3 1 | 22 3 1 3 | 73 33 | 2569 | 0.011023 | | 3 1 1 2 | 1 1 1 1 | 1 46 | 3511 | 0.012609 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 3541 | 0.025183 | | 3 1 1 2 | 2 1 3 1 | 32 46 | 3542 | -0.014923 | | 3 1 1 2 | 3 1 3 1 | 33 46 | 3543 | -0.011023 | | 3 1 1 2 | 1 2 1 1 | 1 47 | 3589 | -0.013359 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 3604 | 0.008377 | | 3 1 1 2 | 1 8 3 1 | 31 53 | 4087 | 0.010640 | | 3 1 1 2 | 1 10 1 1 | 1 55 | 4213 | 0.012609 | | 3 1 1 2 | 1 10 3 1 | 31 55 | 4243 | 0.025183 | | 3 1 1 2 | 2 10 3 1 | 32 55 | 4244 | -0.014923 | | 3 1 1 2 | 3 10 3 1 | 33 55 | 4245 | -0.011023 | | 3 1 1 2 | 1 14 1 1 | 1 59 | 4525 | 0.013359 | | 3 1 1 2 | 1 14 2 1 | 16 59 | 4540 | -0.008377 | | 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | -0.016818 | | 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | 0.024121 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.040596 | | 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | 0.032639 | | 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | 0.013116 | | 4 1 1 1 | 5 19 1 2 | 5 46 | 8249 | -0.010946 | | 4 1 1 1 | 1 19 2 2 | 7 46 | 8251 | -0.009175 | | 4 1 1 1 | 2 22 3 2 | 14 49 | 8402 | -0.009862 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.040596 | | 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | -0.027540 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.040596 | | 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | -0.032639 | | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.011383 | | 4 1 1 1 | 5 27 3 3 | 17 81 | 9941 | 0.010901 | | 4 1 1 1 | 6 27 3 3 | 18 81 | 9942 | 0.009594 | | 3 1 2 1 | 4 3 1 2 | 22 30 | 7498 | 0.018167 | | 3 1 2 1 | 5 3 1 2 | 23 30 | 7499 | -0.009175 | | 3 1 2 1 | 2 17 1 2 | 20 44 | 8168 | 0.008385 | | 3 1 2 1 | 3 17 1 2 | 21 44 | 8169 | 0.010773 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.040596 | | 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | 0.027540 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.014412 | | 3 1 2 1 | 14 19 1 2 | 32 46 | 8276 | -0.010901 | | 3 1 2 1 | 15 19 1 2 | 33 46 | 8277 | -0.013722 | | 3 1 2 1 | 1 21 1 2 | 19 48 | 8359 | 0.008911 | | 3 1 2 1 | 2 21 1 2 | 20 48 | 8360 | -0.009908 | | 3 1 2 1 | 2 23 1 3 | 20 77 | 9752 | 0.010226 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.035337 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.008566 | | 3 1 2 1 | 7 24 1 3 | 25 78 | 9805 | 0.018167 | | 3 1 2 1 | 8 24 1 3 | 26 78 | 9806 | -0.016754 | | 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | -0.019040 | | 3 1 2 1 | 13 24 1 3 | 31 78 | 9811 | -0.010087 | | 3 1 2 1 | 2 25 1 3 | 20 79 | 9848 | -0.008385 | | 3 1 2 1 | 3 25 1 3 | 21 79 | 9849 | -0.010773 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.014412 | | 3 1 2 1 | 14 27 1 3 | 32 81 | 9956 | 0.010901 | | 3 1 2 1 | 15 27 1 3 | 33 81 | 9957 | 0.013722 | | 2 1 3 1 | 4 3 1 2 | 37 30 | 7513 | -0.018167 | | 2 1 3 1 | 5 3 1 2 | 38 30 | 7514 | 0.009175 | | 2 1 3 1 | 2 15 1 2 | 35 42 | 8087 | -0.010226 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.035337 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.008566 | | 2 1 3 1 | 7 16 1 2 | 40 43 | 8140 | 0.018167 | | 2 1 3 1 | 8 16 1 2 | 41 43 | 8141 | 0.016754 | | 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | 0.019040 | | 2 1 3 1 | 13 16 1 2 | 46 43 | 8146 | 0.010087 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.011383 | | 2 1 3 1 | 14 19 1 2 | 47 46 | 8291 | -0.010901 | | 2 1 3 1 | 15 19 1 2 | 48 46 | 8292 | -0.009594 | | 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | 0.016818 | | 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | -0.024121 | | 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | -0.013116 | | 2 1 3 1 | 5 26 1 3 | 38 80 | 9914 | 0.010946 | | 2 1 3 1 | 7 26 1 3 | 40 80 | 9916 | -0.009175 | | 4 2 1 2 | 4 2 1 1 | 4 83 | 10024 | -0.008911 | | 4 2 1 2 | 5 2 1 1 | 5 83 | 10025 | 0.009908 | | 3 2 2 2 | 14 2 1 1 | 32 83 | 10052 | 0.009862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.008207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1340 % Double Excitation Contribution : 18.8660 % ||T1||/||T2|| : 2.0738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.250115 | | 2 3 | 2 1 | 35 | | 0.484524 | | 3 2 | 1 1 | 19 | | 0.250116 | | 3 2 | 2 1 | 20 | | 0.484524 | | 4 1 | 1 3 | 13 | | -0.459678 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.237070 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.165493 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.165493 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.126955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.180149 Printed all double excitations greater than 0.086870 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= 0.695275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694608 18.901256 2 0.695398 18.922732 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= 0.695398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694608 18.901252 2 0.695398 18.922731 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -111.845616495817367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9676 % Double Excitation Contribution : 8.0324 % ||T1||/||T2|| : 3.3837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.623623 | | 2 3 | 2 1 | 35 | | -0.231660 | | 3 2 | 1 1 | 19 | | 0.623623 | | 3 2 | 2 1 | 20 | | -0.231660 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.137893 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.082300 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.082300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.191799 Printed all double excitations greater than 0.056683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8351 % Double Excitation Contribution : 4.1649 % ||T1||/||T2|| : 4.7969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.631598 | | 2 3 | 2 1 | 35 | | -0.244630 | | 3 2 | 1 1 | 19 | | -0.631598 | | 3 2 | 2 1 | 20 | | 0.244630 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | 17 | -0.011548 | | 3 2 1 1 | 3 1 3 1 | 33 1 | 33 | -0.009050 | | 3 2 1 1 | 1 2 1 2 | 1 17 | 1249 | 0.011548 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.025802 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.016598 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.025802 | | 3 2 1 1 | 1 3 1 3 | 1 33 | 2497 | 0.009050 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.016598 | | 4 2 2 1 | 4 1 1 1 | 49 1 | 49 | 0.012572 | | 4 2 2 1 | 2 1 1 3 | 47 31 | 2387 | -0.010542 | | 4 2 2 1 | 4 1 1 3 | 49 31 | 2389 | 0.025059 | | 4 2 2 1 | 4 2 1 3 | 49 32 | 2467 | -0.014867 | | 4 2 2 1 | 4 3 1 3 | 49 33 | 2545 | -0.010995 | | 1 2 3 1 | 2 1 1 1 | 53 1 | 53 | 0.013346 | | 1 2 3 1 | 22 1 1 1 | 73 1 | 73 | -0.012572 | | 1 2 3 1 | 23 1 1 1 | 74 1 | 74 | 0.013346 | | 1 2 3 1 | 2 1 1 2 | 53 16 | 1223 | -0.008363 | | 1 2 3 1 | 23 1 1 2 | 74 16 | 1244 | -0.008363 | | 1 2 3 1 | 22 1 1 3 | 73 31 | 2413 | -0.025059 | | 1 2 3 1 | 22 2 1 3 | 73 32 | 2491 | 0.014867 | | 1 2 3 1 | 22 3 1 3 | 73 33 | 2569 | 0.010995 | | 3 1 1 2 | 1 1 1 1 | 1 46 | 3511 | 0.012572 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 3541 | 0.025059 | | 3 1 1 2 | 2 1 3 1 | 32 46 | 3542 | -0.014867 | | 3 1 1 2 | 3 1 3 1 | 33 46 | 3543 | -0.010995 | | 3 1 1 2 | 1 2 1 1 | 1 47 | 3589 | -0.013346 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 3604 | 0.008363 | | 3 1 1 2 | 1 8 3 1 | 31 53 | 4087 | 0.010542 | | 3 1 1 2 | 1 10 1 1 | 1 55 | 4213 | 0.012572 | | 3 1 1 2 | 1 10 3 1 | 31 55 | 4243 | 0.025059 | | 3 1 1 2 | 2 10 3 1 | 32 55 | 4244 | -0.014867 | | 3 1 1 2 | 3 10 3 1 | 33 55 | 4245 | -0.010995 | | 3 1 1 2 | 1 14 1 1 | 1 59 | 4525 | 0.013346 | | 3 1 1 2 | 1 14 2 1 | 16 59 | 4540 | -0.008363 | | 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | -0.016596 | | 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | 0.023936 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.040188 | | 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | 0.032498 | | 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | 0.013010 | | 4 1 1 1 | 5 19 1 2 | 5 46 | 8249 | -0.010897 | | 4 1 1 1 | 1 19 2 2 | 7 46 | 8251 | -0.009137 | | 4 1 1 1 | 2 22 3 2 | 14 49 | 8402 | -0.009819 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.040188 | | 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | -0.027406 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.040188 | | 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | -0.032498 | | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.011292 | | 4 1 1 1 | 5 27 3 3 | 17 81 | 9941 | 0.010856 | | 4 1 1 1 | 6 27 3 3 | 18 81 | 9942 | 0.009566 | | 3 1 2 1 | 4 3 1 2 | 22 30 | 7498 | 0.018071 | | 3 1 2 1 | 5 3 1 2 | 23 30 | 7499 | -0.009137 | | 3 1 2 1 | 2 17 1 2 | 20 44 | 8168 | 0.008368 | | 3 1 2 1 | 3 17 1 2 | 21 44 | 8169 | 0.010770 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.040188 | | 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | 0.027406 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.014315 | | 3 1 2 1 | 14 19 1 2 | 32 46 | 8276 | -0.010856 | | 3 1 2 1 | 15 19 1 2 | 33 46 | 8277 | -0.013684 | | 3 1 2 1 | 1 21 1 2 | 19 48 | 8359 | 0.008854 | | 3 1 2 1 | 2 21 1 2 | 20 48 | 8360 | -0.009868 | | 3 1 2 1 | 2 23 1 3 | 20 77 | 9752 | 0.010209 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.034868 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.008501 | | 3 1 2 1 | 7 24 1 3 | 25 78 | 9805 | 0.018071 | | 3 1 2 1 | 8 24 1 3 | 26 78 | 9806 | -0.016668 | | 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | -0.018960 | | 3 1 2 1 | 13 24 1 3 | 31 78 | 9811 | -0.010086 | | 3 1 2 1 | 2 25 1 3 | 20 79 | 9848 | -0.008368 | | 3 1 2 1 | 3 25 1 3 | 21 79 | 9849 | -0.010770 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.014315 | | 3 1 2 1 | 14 27 1 3 | 32 81 | 9956 | 0.010856 | | 3 1 2 1 | 15 27 1 3 | 33 81 | 9957 | 0.013684 | | 2 1 3 1 | 4 3 1 2 | 37 30 | 7513 | -0.018071 | | 2 1 3 1 | 5 3 1 2 | 38 30 | 7514 | 0.009137 | | 2 1 3 1 | 2 15 1 2 | 35 42 | 8087 | -0.010209 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.034868 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.008501 | | 2 1 3 1 | 7 16 1 2 | 40 43 | 8140 | 0.018071 | | 2 1 3 1 | 8 16 1 2 | 41 43 | 8141 | 0.016668 | | 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | 0.018960 | | 2 1 3 1 | 13 16 1 2 | 46 43 | 8146 | 0.010086 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.011292 | | 2 1 3 1 | 14 19 1 2 | 47 46 | 8291 | -0.010856 | | 2 1 3 1 | 15 19 1 2 | 48 46 | 8292 | -0.009566 | | 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | 0.016596 | | 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | -0.023936 | | 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | -0.013010 | | 2 1 3 1 | 5 26 1 3 | 38 80 | 9914 | 0.010897 | | 2 1 3 1 | 7 26 1 3 | 40 80 | 9916 | -0.009137 | | 4 2 1 2 | 4 2 1 1 | 4 83 | 10024 | -0.008854 | | 4 2 1 2 | 5 2 1 1 | 5 83 | 10025 | 0.009868 | | 3 2 2 2 | 14 2 1 1 | 32 83 | 10052 | 0.009819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195791 Printed all double excitations greater than 0.008163 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.694608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694609 18.901278 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.846404881233767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9676 % Double Excitation Contribution : 8.0324 % ||T1||/||T2|| : 3.3837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.623623 | | 2 3 | 2 1 | 35 | | -0.231660 | | 3 2 | 1 1 | 19 | | 0.623623 | | 3 2 | 2 1 | 20 | | -0.231660 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.137893 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.082300 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.082300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.191799 Printed all double excitations greater than 0.056683 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.869185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6684315892 18.1889487927 2 0.6866536682 18.6847967852 3 0.8666991373 23.5840832202 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.872582495322561 @@ 4 2 -111.854360416334629 @@ 4 3 -111.674314947232730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8833 % Double Excitation Contribution (+/-): 0.2302 % / 0.8865 % ||T1||/||T2|| : 9.4101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.623143 | | 2 3 | 2 1 | 35 | | -0.269851 | | 3 2 | 1 1 | 19 | | 0.623143 | | 3 2 | 2 1 | 20 | | -0.269851 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005565 | | 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.004505 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005565 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.010402 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.007013 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.010402 | | 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.004505 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.007013 | | 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004249 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | 0.004477 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.006269 | | 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.005634 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.005881 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | 0.004800 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.005365 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006339 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.006571 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.011632 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.006864 | | 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.005054 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006339 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.011632 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.006864 | | 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.005054 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.006571 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.005881 | | 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | -0.004477 | | 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004249 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.006269 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | 0.004800 | | 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.005634 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | 0.005365 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.007807 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.007961 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.008655 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.011493 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.019236 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016590 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.004960 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.007050 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.005749 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.004742 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.004337 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.014831 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012184 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.019236 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016590 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.005691 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.006003 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.005604 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004247 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.005131 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.014831 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010000 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012184 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.007228 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006418 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (+) 8359 | -0.004294 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004931 | | 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004969 | | 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.004229 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.004814 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005000 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.005186 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.011328 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.016289 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.004828 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.008995 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.008295 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.008222 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006137 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008953 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004919 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004247 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005131 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.007228 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006418 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.004814 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005000 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.005186 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.011328 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.016289 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.004828 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.008995 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.008295 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.008222 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006137 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008953 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004919 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006314 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.005691 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.006003 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.005604 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.007807 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.007961 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.008655 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.011493 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.004960 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.007050 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.005749 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.004742 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.004337 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (+) 10024 | -0.004294 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004931 | | 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004969 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010000 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006314 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | 0.004229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.004227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5072 % Double Excitation Contribution (+/-): 0.2728 % / 2.2200 % ||T1||/||T2|| : 6.2543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.635007 | | 2 3 | 2 1 | 35 | | 0.250607 | | 3 2 | 1 1 | 19 | | 0.635007 | | 3 2 | 2 1 | 20 | | -0.250607 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.075743 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.044319 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.044319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8461 % Double Excitation Contribution (+/-): 0.3033 % / 1.8506 % ||T1||/||T2|| : 6.7400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.280156 | | 2 3 | 2 1 | 35 | | 0.632875 | | 3 2 | 1 1 | 19 | | 0.280158 | | 3 2 | 2 1 | 20 | | 0.632880 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.047496 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.047496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197834 Printed all double excitations greater than 0.029352 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= 0.866699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.668429 18.188887 2 0.686653 18.684770 3 0.866695 23.583978 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.674318800763999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8833 % Double Excitation Contribution (+/-): 0.2302 % / 0.8865 % ||T1||/||T2|| : 9.4100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.623144 | | 2 3 | 2 1 | 35 | | -0.269849 | | 3 2 | 1 1 | 19 | | 0.623144 | | 3 2 | 2 1 | 20 | | -0.269849 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005565 | | 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.004505 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005565 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.010402 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.007013 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.010402 | | 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.004505 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.007013 | | 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004249 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | 0.004477 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.006269 | | 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.005634 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.005881 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | 0.004800 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.005365 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006339 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.006571 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.011632 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.006864 | | 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.005054 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006339 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.011632 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.006864 | | 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.005054 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.006571 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.005881 | | 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | -0.004477 | | 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004249 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.006269 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | 0.004800 | | 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.005634 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | 0.005365 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.007807 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.007961 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.008655 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.011493 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.019236 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016590 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.004960 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.007050 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.005749 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.004742 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.004337 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.014831 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012184 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.019236 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016590 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.005691 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.006003 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.005604 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004247 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.005131 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.014831 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010000 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012184 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.007228 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006418 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (+) 8359 | -0.004294 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004931 | | 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004969 | | 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.004229 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.004814 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005000 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.005186 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.011328 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.016289 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.004828 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.008995 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.008295 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.008222 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006137 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008953 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004919 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004247 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005131 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.007228 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006418 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.004814 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005000 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.005186 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.011328 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.016289 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.004828 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.008995 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.008295 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.008222 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006137 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008953 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004919 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006314 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.005691 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.006003 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.005604 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.007807 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.007961 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.008655 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.011493 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.004960 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.007050 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.005749 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.004742 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.004337 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (+) 10024 | -0.004294 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004931 | | 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004969 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010000 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006314 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | 0.004229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.004227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5072 % Double Excitation Contribution (+/-): 0.2728 % / 2.2200 % ||T1||/||T2|| : 6.2543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.635007 | | 2 3 | 2 1 | 35 | | 0.250607 | | 3 2 | 1 1 | 19 | | 0.635007 | | 3 2 | 2 1 | 20 | | -0.250607 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.075743 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.044319 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.044319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8461 % Double Excitation Contribution (+/-): 0.3033 % / 1.8506 % ||T1||/||T2|| : 6.7400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.280150 | | 2 3 | 2 1 | 35 | | 0.632877 | | 3 2 | 1 1 | 19 | | 0.280152 | | 3 2 | 2 1 | 20 | | 0.632882 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.047496 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.047496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197834 Printed all double excitations greater than 0.029352 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= 0.686653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.668500 18.190816 2 0.686994 18.694070 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= 0.686994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.668500 18.190823 2 0.686995 18.694073 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -111.854019511491188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8952 % Double Excitation Contribution (+/-): 0.2275 % / 0.8773 % ||T1||/||T2|| : 9.4611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.623189 | | 2 3 | 2 1 | 35 | | -0.269884 | | 3 2 | 1 1 | 19 | | 0.623189 | | 3 2 | 2 1 | 20 | | -0.269884 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005536 | | 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.004496 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005536 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.010323 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.006954 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.010323 | | 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.004496 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.006954 | | 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004232 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | 0.004459 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.006247 | | 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.005608 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.005849 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | 0.004786 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.005359 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006319 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.006562 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.011574 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.006840 | | 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.005042 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006319 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.011574 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.006840 | | 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.005042 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.006562 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.005849 | | 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | -0.004459 | | 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004232 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.006247 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | 0.004786 | | 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.005608 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | 0.005359 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.007690 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.007866 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.008578 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.011408 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.019047 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016521 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.004923 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.006986 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.005734 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.004724 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.004320 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.014661 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012125 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.019047 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016521 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.005649 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.005973 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.005587 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004245 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.005129 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.014661 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.009946 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012125 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.007181 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006400 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (+) 8359 | -0.004269 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004895 | | 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004953 | | 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.004210 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.004800 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.004992 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.005137 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.011157 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.016065 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.004797 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.008947 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.008259 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.008179 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006111 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008913 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004917 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004245 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005129 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.007181 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006400 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.004800 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.004992 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.005137 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.011157 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.016065 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.004797 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.008947 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.008259 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.008179 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006111 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008913 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004917 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006295 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.005649 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.005973 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.005587 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.007690 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.007866 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.008578 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.011408 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.004923 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.006986 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.005734 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.004724 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.004320 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (+) 10024 | -0.004269 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004895 | | 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004953 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.009946 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006295 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | 0.004210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.004204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5651 % Double Excitation Contribution (+/-): 0.2693 % / 2.1656 % ||T1||/||T2|| : 6.3301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.635191 | | 2 3 | 2 1 | 35 | | 0.250743 | | 3 2 | 1 1 | 19 | | 0.635191 | | 3 2 | 2 1 | 20 | | -0.250743 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.074019 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.043641 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.043641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197550 Printed all double excitations greater than 0.031208 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.668500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.668508 18.191022 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.872506307415193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8961 % Double Excitation Contribution (+/-): 0.2273 % / 0.8766 % ||T1||/||T2|| : 9.4652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.623191 | | 2 3 | 2 1 | 35 | | -0.269894 | | 3 2 | 1 1 | 19 | | 0.623191 | | 3 2 | 2 1 | 20 | | -0.269894 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005532 | | 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.004496 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005532 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.010316 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.006950 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.010316 | | 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.004496 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.006950 | | 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004229 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | 0.004458 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.006246 | | 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.005607 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.005848 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | 0.004785 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.005358 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006317 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.006561 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.011571 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.006839 | | 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.005042 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006317 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.011571 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.006839 | | 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.005042 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.006561 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.005848 | | 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | -0.004458 | | 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004229 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.006246 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | 0.004785 | | 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.005607 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | 0.005358 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.007682 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.007858 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.008569 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.011398 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.019032 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016515 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.004920 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.006983 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.005733 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.004724 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.004319 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.014647 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012119 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.019032 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016515 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.005649 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.005971 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.005587 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004246 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.005129 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.014647 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.009936 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012119 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.007181 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006399 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (+) 8359 | -0.004267 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004893 | | 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004949 | | 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.004205 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.004796 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.004990 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.005135 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.011149 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.016053 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.004795 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.008944 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.008256 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.008176 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006107 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008909 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004917 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004246 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005129 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.007181 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006399 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.004796 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.004990 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.005135 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.011149 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.016053 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.004795 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.008944 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.008256 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.008176 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006107 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008909 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004917 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006291 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.005649 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.005971 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.005587 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.007682 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.007858 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.008569 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.011398 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.004920 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.006983 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.005733 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.004724 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.004319 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (+) 10024 | -0.004267 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004893 | | 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004949 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.009936 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006291 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | 0.004205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.004203 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.2079240023 Total MP2 energy: -112.5197141357 Total CC2 energy: -112.5214916913 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4916392 | 13.37818 | 107902.332 | 96.82 | | ^1A1 | 2 | 0.5786452 | 15.74574 | 126997.947 | 97.93 | | ^1A1 | 3 | 0.7073494 | 19.24796 | 155245.243 | 97.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4614490 | 12.55667 | 101276.356 | 99.25 | | ^3A1 | 2 | 0.5081878 | 13.82849 | 111534.334 | 99.50 | | ^3A1 | 3 | 0.6423718 | 17.47983 | 140984.314 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4396336 | 11.96304 | 96488.415 | 96.79 | | ^1B1 | 2 | 0.6106580 | 16.61685 | 134023.943 | 97.54 | | ^1B1 | 3 | 0.6648093 | 18.09038 | 145908.766 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3565262 | 9.70157 | 78248.462 | 99.48 | | ^3B1 | 2 | 0.5703740 | 15.52067 | 125182.614 | 99.34 | | ^3B1 | 3 | 0.6280876 | 17.09113 | 137849.293 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4396336 | 11.96304 | 96488.415 | 96.79 | | ^1B2 | 2 | 0.6106580 | 16.61685 | 134023.943 | 97.54 | | ^1B2 | 3 | 0.6648093 | 18.09038 | 145908.766 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3565262 | 9.70157 | 78248.462 | 99.48 | | ^3B2 | 2 | 0.5703740 | 15.52067 | 125182.614 | 99.34 | | ^3B2 | 3 | 0.6280876 | 17.09113 | 137849.293 | 98.68 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7012680 | 19.08247 | 153910.531 | 97.34 | | ^1A2 | 2 | 0.7073491 | 19.24795 | 155245.188 | 96.96 | | ^1A2 | 3 | 0.8902231 | 24.22420 | 195381.385 | 96.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6734531 | 18.32559 | 147805.875 | 99.24 | | ^3A2 | 2 | 0.7008553 | 19.07124 | 153819.957 | 99.03 | | ^3A2 | 3 | 0.8763255 | 23.84603 | 192331.207 | 98.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.0298524863 2 ^1A1 -111.9428464637 3 ^1A1 -111.8141423121 1 ^3A1 -112.0600426573 2 ^3A1 -112.0133038683 3 ^3A1 -111.8791198842 1 ^1B1 -112.0818581207 2 ^1B1 -111.9108336712 3 ^1B1 -111.8566824324 1 ^3B1 -112.1649654627 2 ^3B1 -111.9511177271 3 ^3B1 -111.8934040900 1 ^1B2 -112.0818581207 2 ^1B2 -111.9108336712 3 ^1B2 -111.8566824324 1 ^3B2 -112.1649654627 2 ^3B2 -111.9511177271 3 ^3B2 -111.8934040900 1 ^1A2 -111.8202237079 2 ^1A2 -111.8141425606 3 ^1A2 -111.6312685922 1 ^3A2 -111.8480385679 2 ^3A2 -111.8206363908 3 ^3A2 -111.6451662257 Total SCF energy: -112.2079240023 Total RSTAR energy: -112.5214916913 Total CCSD energy: -112.5310680857 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4892953 | 13.31440 | 107387.913 | 95.43 | | ^1A1 | 2 | 0.5732194 | 15.59809 | 125807.121 | 96.41 | | ^1A1 | 3 | 0.6982453 | 19.00022 | 153247.123 | 95.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4603923 | 12.52791 | 101044.439 | 98.97 | | ^3A1 | 2 | 0.5076079 | 13.81271 | 111407.052 | 99.27 | | ^3A1 | 3 | 0.6370877 | 17.33604 | 139824.589 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4353203 | 11.84567 | 95541.766 | 95.07 | | ^1B1 | 2 | 0.6083080 | 16.55290 | 133508.167 | 96.21 | | ^1B1 | 3 | 0.6679688 | 18.17636 | 146602.201 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3559191 | 9.68505 | 78115.212 | 99.25 | | ^3B1 | 2 | 0.5671324 | 15.43246 | 124471.163 | 98.96 | | ^3B1 | 3 | 0.6298518 | 17.13914 | 138236.487 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4353203 | 11.84567 | 95541.766 | 95.07 | | ^1B2 | 2 | 0.6083080 | 16.55290 | 133508.167 | 96.21 | | ^1B2 | 3 | 0.6679688 | 18.17636 | 146602.201 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3559191 | 9.68505 | 78115.212 | 99.25 | | ^3B2 | 2 | 0.5671324 | 15.43246 | 124471.163 | 98.96 | | ^3B2 | 3 | 0.6298518 | 17.13914 | 138236.487 | 98.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6972548 | 18.97327 | 153029.744 | 96.52 | | ^1A2 | 2 | 0.6982453 | 19.00022 | 153247.135 | 94.09 | | ^1A2 | 3 | 0.8812428 | 23.97984 | 193410.434 | 93.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6692146 | 18.21026 | 146875.626 | 99.08 | | ^3A2 | 2 | 0.6908576 | 18.79919 | 151625.720 | 98.25 | | ^3A2 | 3 | 0.8691850 | 23.65173 | 190764.046 | 98.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.0417727467 2 ^1A1 -111.9578486588 3 ^1A1 -111.8328228108 1 ^3A1 -112.0706757411 2 ^3A1 -112.0234602012 3 ^3A1 -111.8939803766 1 ^1B1 -112.0957477651 2 ^1B1 -111.9227601136 3 ^1B1 -111.8630993026 1 ^3B1 -112.1751489861 2 ^3B1 -111.9639357337 3 ^3B1 -111.9012162996 1 ^1B2 -112.0957477651 2 ^1B2 -111.9227601136 3 ^1B2 -111.8630993026 1 ^3B2 -112.1751489861 2 ^3B2 -111.9639357337 3 ^3B2 -111.9012162996 1 ^1A2 -111.8338132631 2 ^1A2 -111.8328227540 3 ^1A2 -111.6498252996 1 ^3A2 -111.8618534872 2 ^3A2 -111.8402104656 3 ^3A2 -111.6618831289 Total SCF energy: -112.2079240023 Total RSTAR energy: -112.5310680857 Total CC3 energy: -112.5410140846 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4869010 | 13.24925 | 106862.418 | 94.53 | | ^1A1 | 2 | 0.5710511 | 15.53909 | 125331.237 | 95.92 | | ^1A1 | 3 | 0.6946056 | 18.90118 | 152448.298 | 93.39 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4583824 | 12.47322 | 100603.299 | 98.78 | | ^3A1 | 2 | 0.5068805 | 13.79292 | 111247.414 | 99.15 | | ^3A1 | 3 | 0.6369409 | 17.33204 | 139792.366 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4335297 | 11.79694 | 95148.760 | 94.27 | | ^1B1 | 2 | 0.6065007 | 16.50372 | 133111.510 | 95.46 | | ^1B1 | 3 | 0.6667853 | 18.14415 | 146342.466 | 93.41 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3552333 | 9.66639 | 77964.702 | 99.14 | | ^3B1 | 2 | 0.5657184 | 15.39398 | 124160.830 | 98.77 | | ^3B1 | 3 | 0.6293868 | 17.12649 | 138134.441 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4335297 | 11.79694 | 95148.760 | 94.27 | | ^1B2 | 2 | 0.6065007 | 16.50372 | 133111.510 | 95.46 | | ^1B2 | 3 | 0.6667853 | 18.14415 | 146342.466 | 93.41 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3552333 | 9.66639 | 77964.702 | 99.14 | | ^3B2 | 2 | 0.5657184 | 15.39398 | 124160.830 | 98.77 | | ^3B2 | 3 | 0.6293868 | 17.12649 | 138134.441 | 98.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6946092 | 18.90128 | 152449.097 | 91.97 | | ^1A2 | 2 | 0.6953976 | 18.92273 | 152622.128 | 95.84 | | ^1A2 | 3 | 0.8752733 | 23.81740 | 192100.291 | 81.13 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6685078 | 18.19102 | 146720.497 | 98.90 | | ^3A2 | 2 | 0.6869946 | 18.69407 | 150777.879 | 97.57 | | ^3A2 | 3 | 0.8666953 | 23.58398 | 190217.626 | 97.85 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.0541130767 2 ^1A1 -111.9699629439 3 ^1A1 -111.8464085258 1 ^3A1 -112.0826317207 2 ^3A1 -112.0341335662 3 ^3A1 -111.9040731925 1 ^1B1 -112.1074844300 2 ^1B1 -111.9345134141 3 ^1B1 -111.8742287435 1 ^3B1 -112.1857807621 2 ^3B1 -111.9752957118 3 ^3B1 -111.9116272537 1 ^1B2 -112.1074844300 2 ^1B2 -111.9345134141 3 ^1B2 -111.8742287435 1 ^3B2 -112.1857807621 2 ^3B2 -111.9752957118 3 ^3B2 -111.9116272537 1 ^1A2 -111.8464048812 2 ^1A2 -111.8456164958 3 ^1A2 -111.6657407479 1 ^3A2 -111.8725063074 2 ^3A2 -111.8540195115 3 ^3A2 -111.6743188008 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 9004.682 933.478 Date and time (Linux) : Wed Oct 9 15:27:34 2019 Host name : nazare022.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 30 minutes 6 seconds Total wall time used in DALTON: 15 minutes 34 seconds Date and time (Linux) : Wed Oct 9 15:27:34 2019 Host name : nazare022.cluster