************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 16 09:43:30 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.07563587 Isotope 1 1 : 0.00000000 0.00000000 -2.62436413 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.6243641256 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0756358744 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.999748 0.000000 1.000000 0.000000 IC 1.999748 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 252721.36 MHz ( 8.429877 cm-1) @ Nuclear repulsion energy : 6.296296296296 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.33855426 -3.40226535 -11.34873562 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.29 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884298 -10.685800 -8.072590 -2.455972 -0.688900 -0.296425 -0.222224 -0.149865 -0.020073 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 09:43:30 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -460.019452055 1.26D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003831 @ MULPOP H 0.12; Cl -0.12; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.088597059 2.53D-01 -6.91D-02 5 2 2 0 Virial theorem: -V/T = 1.999754 @ MULPOP H 0.15; Cl -0.15; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.093492733 7.13D-02 -4.90D-03 5 2 2 0 Virial theorem: -V/T = 2.000771 @ MULPOP H 0.15; Cl -0.15; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.094049239 2.02D-02 -5.57D-04 5 2 2 0 Virial theorem: -V/T = 2.000476 @ MULPOP H 0.17; Cl -0.17; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.094130939 4.69D-03 -8.17D-05 5 2 2 0 Virial theorem: -V/T = 2.000509 @ MULPOP H 0.18; Cl -0.18; ----------------------------------------------------------------------------- @ 6 -460.094135132 1.25D-03 -4.19D-06 5 2 2 0 Virial theorem: -V/T = 2.000510 @ MULPOP H 0.18; Cl -0.18; ----------------------------------------------------------------------------- @ 7 -460.094135341 2.05D-04 -2.09D-07 5 2 2 0 Virial theorem: -V/T = 2.000513 @ MULPOP H 0.18; Cl -0.18; ----------------------------------------------------------------------------- @ 8 -460.094135348 4.02D-05 -7.42D-09 5 2 2 0 Virial theorem: -V/T = 2.000512 @ MULPOP H 0.18; Cl -0.18; ----------------------------------------------------------------------------- @ 9 -460.094135349 3.90D-06 -2.28D-10 5 2 2 0 Virial theorem: -V/T = 2.000513 @ MULPOP H 0.18; Cl -0.18; ----------------------------------------------------------------------------- @ 10 -460.094135349 6.00D-07 -1.36D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.094135348630 6.00D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.85662535 -10.57716402 -8.04394038 -1.09172973 -0.59123190 0.08968456 0.30790747 0.37487743 0.52481116 0.66135094 0.85779061 1.40199947 1.46746007 1.76602546 1.97989110 2.23697832 2.25813382 2.35703403 3.02040550 3.49272095 4.14533266 4.57125259 4.74125383 4.90549920 6.04828750 2 B1 -8.04217150 -0.47204486 0.43409548 0.56486743 1.02157038 1.73251629 2.21889876 2.41105735 2.49842033 3.88137891 4.16283165 4.37469980 3 B2 -8.04217150 -0.47204486 0.43409548 0.56486743 1.02157038 1.73251629 2.21889876 2.41105735 2.49842033 3.88137891 4.16283165 4.37469980 4 A2 0.66135094 2.23697832 2.35703403 3.49272095 E(LUMO) : 0.08968456 au (symmetry 1) - E(HOMO) : -0.47204486 au (symmetry 2) ------------------------------------------ gap : 0.56172942 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.114 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.094135348630 @ Nuclear repulsion: 6.296296296296 @ Electronic energy: -466.390431644926 @ Final gradient norm: 0.000000599695 Date and time (Linux) : Thu Jan 16 09:43:30 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0008 -0.0013 0.2693 0.6027 -0.5214 -0.0303 2 H :s -0.0000 0.0001 0.0013 -0.0562 -0.0199 0.2292 1.6466 3 H :s -0.0000 -0.0002 0.0004 -0.0867 -0.1285 -1.3743 -1.2191 4 H :pz -0.0000 -0.0001 -0.0001 0.0083 0.0097 0.0160 0.0097 5 H :pz -0.0000 -0.0001 0.0006 0.0164 0.0323 -0.0189 -0.0592 6 H :dxx 0.0000 -0.0000 -0.0000 0.0004 -0.0016 -0.0123 -0.0691 7 H :dyy 0.0000 -0.0000 -0.0000 0.0004 -0.0016 -0.0123 -0.0691 8 H :dzz -0.0000 0.0000 0.0001 0.0029 0.0021 -0.0168 -0.0688 9 Cl :s 1.0000 0.0007 0.0001 -0.0013 0.0011 -0.0131 0.0010 10 Cl :s -0.0001 -0.9947 0.0040 -0.0143 0.0009 -0.0770 -0.0110 11 Cl :s -0.0004 0.0115 -0.0027 0.9180 -0.2411 0.1070 -0.0513 12 Cl :s 0.0000 -0.0048 -0.0009 0.0041 0.0053 -0.1136 0.2007 13 Cl :s 0.0002 0.0025 0.0008 -0.0087 -0.1431 1.3175 -0.6256 14 Cl :pz -0.0000 0.0044 1.0065 0.0070 0.0230 0.1481 -0.1507 15 Cl :pz 0.0001 0.0021 0.0248 -0.0435 -0.6955 0.0341 -0.3359 16 Cl :pz 0.0000 -0.0001 -0.0087 -0.0030 -0.0184 -0.2153 0.2235 17 Cl :pz -0.0000 -0.0012 -0.0112 0.0095 0.0455 -0.8868 0.5929 20 Cl :dzz 0.0001 -0.0016 0.0001 0.0086 0.0218 -0.0338 0.0840 21 Cl :dxx 0.0000 -0.0022 0.0001 0.0017 -0.0005 -0.0968 0.0921 22 Cl :dyy 0.0000 -0.0022 0.0001 0.0017 -0.0005 -0.0968 0.0921 23 Cl :dzz 0.0000 -0.0017 -0.0001 0.0075 0.0309 -0.1113 0.2552 24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0010 0.0016 -0.0243 0.0291 25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0010 0.0016 -0.0243 0.0291 26 Cl :fzzz -0.0000 -0.0002 -0.0018 -0.0021 -0.0056 -0.0267 0.0200 Orbital 8 9 10 11 12 13 14 1 H :s 0.0755 -0.3951 0.0000 -0.4661 -1.7436 -0.1940 -4.7245 2 H :s -0.2784 -0.0398 -0.0000 1.4570 -0.2727 -0.3617 5.3606 3 H :s 0.6026 2.2337 -0.0000 -0.1357 -0.7706 0.5519 1.6759 4 H :pz 0.0035 -0.0280 -0.0000 0.0261 0.1176 0.0028 -0.1238 5 H :pz -0.0983 0.2967 0.0000 -0.5516 -2.2771 -0.2555 0.6677 6 H :dxx 0.0080 0.0000 -0.0050 -0.0599 -0.0743 -0.0027 -0.3106 7 H :dyy 0.0080 0.0000 0.0050 -0.0599 -0.0743 -0.0027 -0.3106 8 H :dzz 0.0121 0.0284 -0.0000 -0.0472 -0.1569 -0.0338 -0.3446 9 Cl :s 0.0204 0.0533 0.0000 0.0091 -0.0039 -0.2093 -0.0168 10 Cl :s 0.0505 0.3121 0.0000 0.0327 0.0232 -1.7782 -0.1414 11 Cl :s 0.3461 0.8097 0.0000 0.0429 0.2631 -4.8544 -0.3886 12 Cl :s 1.3358 1.0302 -0.0000 0.4119 -0.4510 2.6337 0.3191 13 Cl :s -5.8598 -6.1327 0.0000 -1.7088 3.4044 -5.0009 -1.4700 14 Cl :pz 0.5085 -1.0586 0.0000 -0.6427 -0.6947 0.3121 -2.2880 15 Cl :pz 2.0947 -4.2458 0.0000 -2.2555 -2.8182 0.8348 -7.1845 16 Cl :pz -0.7144 1.4716 0.0000 0.9100 0.8662 -0.5266 3.6369 17 Cl :pz -1.3052 3.7644 -0.0000 1.5859 -0.1942 -0.2446 3.7776 18 Cl :dxx 0.2135 0.1370 -0.0818 0.1200 -0.0804 0.4954 0.0944 19 Cl :dyy 0.2135 0.1370 0.0818 0.1200 -0.0804 0.4954 0.0944 20 Cl :dzz 0.2133 0.1626 -0.0000 -0.0498 -0.0709 0.4476 -0.0702 21 Cl :dxx 0.9719 0.8286 -0.4464 0.5406 -0.6376 1.8615 0.2452 22 Cl :dyy 0.9719 0.8286 0.4464 0.5406 -0.6376 1.8615 0.2452 23 Cl :dzz 1.0286 0.7242 -0.0000 -0.1002 0.6578 2.0640 0.1285 24 Cl :fxxz -0.0797 0.1516 0.0033 0.1071 0.0481 -0.0823 0.3762 25 Cl :fyyz -0.0797 0.1516 -0.0033 0.1071 0.0481 -0.0823 0.3762 26 Cl :fzzz -0.0831 0.1728 0.0000 0.0824 0.0123 -0.0853 0.5104 Orbital 15 1 H :s -4.7353 2 H :s 7.4557 3 H :s 0.9776 4 H :pz -0.0445 5 H :pz 2.0466 6 H :dxx -0.3210 7 H :dyy -0.3210 8 H :dzz -0.3139 10 Cl :s 0.1044 11 Cl :s 0.3740 12 Cl :s -0.6695 13 Cl :s 1.1099 14 Cl :pz 4.5437 15 Cl :pz 14.9454 16 Cl :pz -6.7261 17 Cl :pz -5.6825 18 Cl :dxx -0.0438 19 Cl :dyy -0.0438 20 Cl :dzz -0.1656 21 Cl :dxx -0.3738 22 Cl :dyy -0.3738 23 Cl :dzz -1.3964 24 Cl :fxxz -0.6866 25 Cl :fyyz -0.6866 26 Cl :fzzz -0.7087 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0039 -0.0018 0.0387 -0.0934 0.0136 0.0669 2 H :px 0.0000 -0.0223 -0.0252 -0.4985 1.1524 -0.0843 0.0819 3 H :dxz -0.0000 -0.0031 -0.0024 0.0028 -0.0029 -0.0112 0.1502 4 Cl :px 1.0057 0.0099 1.2922 -0.0629 0.0463 3.8771 -0.0525 5 Cl :px 0.0176 -0.9393 5.0797 -0.1913 0.1061 12.2451 -0.2034 6 Cl :px -0.0084 -0.0145 -1.8108 0.0886 -0.0652 -5.9865 0.0764 7 Cl :px -0.0084 -0.0424 -3.3918 0.3072 -0.4332 -5.3893 0.0617 8 Cl :dxz -0.0005 0.0038 0.0010 0.1454 0.1274 0.0032 -1.0783 9 Cl :dxz 0.0002 0.0101 0.0223 0.6215 0.7753 -0.0383 0.8518 10 Cl :fxxx -0.0013 -0.0007 -0.2025 0.0087 -0.0099 -0.7095 -0.0570 11 Cl :fxyy -0.0013 -0.0007 -0.2025 0.0087 -0.0099 -0.7095 -0.0570 12 Cl :fxzz -0.0012 -0.0054 -0.1996 0.0096 0.0067 -0.7194 0.2755 Orbital 8 9 10 11 12 1 H :px -0.0000 0.1097 1.2187 -0.4200 0.0810 2 H :px 0.0000 -0.4816 -0.6446 0.7226 -0.1662 3 H :dxz 0.0000 0.1878 0.2709 1.0526 -0.3440 4 Cl :px -0.0000 -0.0039 -0.3889 -1.2413 -2.7298 5 Cl :px 0.0000 -0.0646 -1.4004 -4.8520 -11.3982 6 Cl :px 0.0000 -0.0084 0.5661 1.6754 3.4076 7 Cl :px -0.0000 0.1748 0.7094 1.8378 4.6295 8 Cl :dxz -0.0000 0.6475 0.0223 -0.0624 0.0089 9 Cl :dxz 0.0000 -0.6083 -0.0010 0.5347 -0.1461 10 Cl :fxxx -0.2041 -0.1257 0.1329 0.4512 0.9762 11 Cl :fxyy 0.6124 -0.1257 0.1329 0.4512 0.9762 12 Cl :fxzz -0.0000 0.5261 -0.0725 -0.0134 1.1118 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0039 -0.0018 0.0387 -0.0934 0.0136 0.0669 2 H :py 0.0000 -0.0223 -0.0252 -0.4985 1.1524 -0.0843 0.0819 3 H :dyz -0.0000 -0.0031 -0.0024 0.0028 -0.0029 -0.0112 0.1502 4 Cl :py 1.0057 0.0099 1.2922 -0.0629 0.0463 3.8771 -0.0525 5 Cl :py 0.0176 -0.9393 5.0797 -0.1913 0.1061 12.2451 -0.2034 6 Cl :py -0.0084 -0.0145 -1.8108 0.0886 -0.0652 -5.9865 0.0764 7 Cl :py -0.0084 -0.0424 -3.3918 0.3072 -0.4332 -5.3893 0.0617 8 Cl :dyz -0.0005 0.0038 0.0010 0.1454 0.1274 0.0032 -1.0783 9 Cl :dyz 0.0002 0.0101 0.0223 0.6215 0.7753 -0.0383 0.8518 10 Cl :fxxy -0.0013 -0.0007 -0.2025 0.0087 -0.0099 -0.7095 -0.0570 11 Cl :fyyy -0.0013 -0.0007 -0.2025 0.0087 -0.0099 -0.7095 -0.0570 12 Cl :fyzz -0.0012 -0.0054 -0.1996 0.0096 0.0067 -0.7194 0.2755 Orbital 8 9 10 11 12 1 H :py -0.0000 0.1097 1.2187 -0.4200 0.0810 2 H :py 0.0000 -0.4816 -0.6446 0.7226 -0.1662 3 H :dyz 0.0000 0.1878 0.2709 1.0526 -0.3440 4 Cl :py -0.0000 -0.0039 -0.3889 -1.2413 -2.7298 5 Cl :py 0.0000 -0.0646 -1.4004 -4.8520 -11.3982 6 Cl :py 0.0000 -0.0084 0.5661 1.6754 3.4076 7 Cl :py -0.0000 0.1748 0.7094 1.8378 4.6295 8 Cl :dyz -0.0000 0.6475 0.0223 -0.0624 0.0089 9 Cl :dyz 0.0000 -0.6083 -0.0010 0.5347 -0.1461 10 Cl :fxxy 0.6124 -0.1257 0.1329 0.4512 0.9762 11 Cl :fyyy -0.2041 -0.1257 0.1329 0.4512 0.9762 12 Cl :fyzz 0.0000 0.5261 -0.0725 -0.0134 1.1118 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0100 0.0429 -0.1737 0.9957 2 Cl :dxy 0.1636 -1.2320 -0.0675 0.0902 3 Cl :dxy 0.8927 0.8619 0.0714 -0.1555 4 Cl :fxyz -0.0066 -0.0372 0.9638 0.2888 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 09:43:30 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -460.3415404989393664 Iter. 1: Coupled cluster CC2 energy : -460.3415211984763573 Iter. 2: Coupled cluster CC2 energy : -460.3425107417614868 Iter. 3: Coupled cluster CC2 energy : -460.3425828059433229 Iter. 4: Coupled cluster CC2 energy : -460.3425623994043576 Iter. 5: Coupled cluster CC2 energy : -460.3425618440348330 Iter. 6: Coupled cluster CC2 energy : -460.3425627261496516 Iter. 7: Coupled cluster CC2 energy : -460.3425626360580623 Iter. 8: Coupled cluster CC2 energy : -460.3425626161057380 Iter. 9: Coupled cluster CC2 energy : -460.3425626224255325 CC2 energy converged to within 0.10D-07 is -460.342562622426 Final 2-norm of the CC vector function: 2.21744833D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0941353486 Total MP2 energy: -460.3415404989 Total CC2 energy: -460.3425626224 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4270150013 11.6196692638 2 0.6042455812 16.4423586659 3 0.6165789216 16.7779659318 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.915547621124858 @@ 1 2 -459.738317041271671 @@ 1 3 -459.725983700812264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0817 % Double Excitation Contribution : 2.9183 % ||T1||/||T2|| : 5.7677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.956022 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.038530 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.051543 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.043712 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.039891 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.039891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.034166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6814 % Double Excitation Contribution : 2.3186 % ||T1||/||T2|| : 6.4907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.690174 | | 3 3 | 1 2 | 136 | | -0.690172 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.041328 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.041327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197668 Printed all double excitations greater than 0.030454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9622 % Double Excitation Contribution : 3.0378 % ||T1||/||T2|| : 5.6497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.859778 | | 1 1 | 3 5 | 87 | | 0.218136 | | 2 2 | 2 2 | 117 | | -0.273290 | | 3 3 | 2 2 | 137 | | -0.273292 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.046492 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.043194 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.037451 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.037451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196939 Printed all double excitations greater than 0.034858 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3050114410 8.2997835084 2 0.5539532722 15.0738353253 3 0.5630026585 15.3200816513 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.037551181466029 @@ 1 2 -459.788609350186618 @@ 1 3 -459.779559963938198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4436 % Double Excitation Contribution (+/-): 0.1518 % / 0.4046 % ||T1||/||T2|| : 13.3690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.925017 | | 1 1 | 2 5 | 86 | | -0.300145 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.015602 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.018871 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.016947 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.016947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4396 % Double Excitation Contribution (+/-): 0.2053 % / 0.3552 % ||T1||/||T2|| : 13.3202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.666030 | | 3 3 | 1 2 | 136 | | 0.666029 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.015093 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.015089 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3068 % Double Excitation Contribution (+/-): 0.2016 % / 0.4916 % ||T1||/||T2|| : 11.9692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.274943 | | 1 1 | 2 5 | 86 | | 0.851680 | | 2 2 | 2 2 | 117 | | 0.231664 | | 3 3 | 2 2 | 137 | | 0.231661 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.018297 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.017287 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.017287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016652 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2538961174 6.9088647990 2 0.4774451890 12.9919444774 3 0.5550913542 15.1048041112 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.088666505061269 @@ 2 2 -459.865117433415207 @@ 2 3 -459.787471268208265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3842 % Double Excitation Contribution : 3.6158 % ||T1||/||T2|| : 5.1630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.952038 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.046680 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.038725 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.038576 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.083437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.196351 Printed all double excitations greater than 0.038030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3489 % Double Excitation Contribution : 3.6511 % ||T1||/||T2|| : 5.1371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.939213 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.071290 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.067488 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.047531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.196315 Printed all double excitations greater than 0.038215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9840 % Double Excitation Contribution : 3.0160 % ||T1||/||T2|| : 5.6707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 74 | | 0.963714 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.067699 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.048224 | | 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | -0.036211 | | 1 2 2 2 | 1 2 2 1 | 72 107 | 10672 | -0.035039 | | 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | 0.036211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196961 Printed all double excitations greater than 0.034733 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2311394364 6.2896240098 2 0.4565512992 12.4233928143 3 0.5386075090 14.6562558671 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.111423186030038 @@ 2 2 -459.886011323216735 @@ 2 3 -459.803955113377356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0547 % Double Excitation Contribution (+/-): 0.2114 % / 0.7338 % ||T1||/||T2|| : 10.2368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.951704 | | 1 2 | 2 2 | 73 | | -0.231689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.025592 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.035131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9317 % Double Excitation Contribution (+/-): 0.3125 % / 0.7558 % ||T1||/||T2|| : 9.6231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.209425 | | 1 2 | 2 2 | 73 | | 0.922323 | | 1 2 | 3 2 | 74 | | 0.260310 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.031971 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.032720 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.023432 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.022784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0857 % Double Excitation Contribution (+/-): 0.2523 % / 0.6620 % ||T1||/||T2|| : 10.4105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.243227 | | 1 2 | 3 2 | 74 | | 0.955009 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.019584 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.025534 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.023614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019123 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2538961174 6.9088647990 2 0.4774451890 12.9919444774 3 0.5550913542 15.1048041112 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.088666505061269 @@ 3 2 -459.865117433415207 @@ 3 3 -459.787471268208208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3842 % Double Excitation Contribution : 3.6158 % ||T1||/||T2|| : 5.1630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.952038 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.038576 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.083437 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.038725 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.046680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.196351 Printed all double excitations greater than 0.038030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3489 % Double Excitation Contribution : 3.6511 % ||T1||/||T2|| : 5.1371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.939213 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.047531 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.067488 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.071290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.196315 Printed all double excitations greater than 0.038215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9840 % Double Excitation Contribution : 3.0160 % ||T1||/||T2|| : 5.6707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 82 | | 0.963714 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | 0.036211 | | 3 2 1 2 | 2 4 4 2 | 32 119 | 11832 | -0.035039 | | 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | 0.036211 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.048224 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.067699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196961 Printed all double excitations greater than 0.034733 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2311394364 6.2896240098 2 0.4565512992 12.4233928143 3 0.5386075090 14.6562558671 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.111423186030038 @@ 3 2 -459.886011323216735 @@ 3 3 -459.803955113377356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0547 % Double Excitation Contribution (+/-): 0.2114 % / 0.7338 % ||T1||/||T2|| : 10.2368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.951704 | | 1 3 | 2 2 | 81 | | -0.231689 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.035131 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.025592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9317 % Double Excitation Contribution (+/-): 0.3125 % / 0.7558 % ||T1||/||T2|| : 9.6231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.209425 | | 1 3 | 2 2 | 81 | | 0.922323 | | 1 3 | 3 2 | 82 | | 0.260310 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.022784 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.023432 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.031971 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.032720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0857 % Double Excitation Contribution (+/-): 0.2523 % / 0.6620 % ||T1||/||T2|| : 10.4105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.243227 | | 1 3 | 3 2 | 82 | | 0.955009 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.019584 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.023614 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.025534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019123 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6042456827 16.4423614289 2 0.6062217316 16.4961324556 3 0.6478985885 17.6302174214 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.738316939736080 @@ 4 2 -459.736340890803888 @@ 4 3 -459.694664033900835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2766 % Double Excitation Contribution : 2.7234 % ||T1||/||T2|| : 5.9765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688734 | | 3 2 | 1 2 | 31 | | 0.688749 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044414 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.038069 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044413 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.038068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4004 % Double Excitation Contribution : 2.5996 % ||T1||/||T2|| : 6.1211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.683039 | | 3 2 | 1 2 | 31 | | -0.683033 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.035686 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.035686 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.035686 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.035686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197383 Printed all double excitations greater than 0.032247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4700 % Double Excitation Contribution : 2.5300 % ||T1||/||T2|| : 6.2069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.681674 | | 3 2 | 2 2 | 32 | | 0.681613 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009295 | | 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | -0.007344 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009293 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.011162 | | 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | 0.007345 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.011166 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.009087 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.013231 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.031239 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.013009 | | 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.006496 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.031240 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.006496 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.007029 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.014010 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.007029 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.014011 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.008504 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.031243 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.007028 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.006496 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.014011 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.009088 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.008505 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.013232 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.031243 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.007028 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.013011 | | 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.006496 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.014012 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.018754 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.007222 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.008673 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.006915 | | 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | -0.007456 | | 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | -0.006632 | | 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | 0.006630 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.018758 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.018759 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.007223 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.007224 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.008671 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.008670 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.018755 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.007222 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.008672 | | 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | -0.006915 | | 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | -0.007456 | | 1 1 3 2 | 5 13 2 2 | 84 84 | 8384 | -0.006630 | | 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | -0.006915 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.006916 | | 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | -0.007457 | | 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | 0.007457 | | 1 1 3 2 | 18 21 1 2 | 76 92 | 9176 | 0.006632 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.017251 | | 4 1 1 1 | 1 14 1 4 | 1 77 | 14561 | 0.006932 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.017250 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.008356 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.019723 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.013110 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.010654 | | 4 1 1 1 | 2 15 4 4 | 14 78 | 14634 | 0.006897 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.011095 | | 4 1 1 1 | 4 17 4 4 | 16 80 | 14756 | 0.009218 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.008892 | | 4 1 1 1 | 2 21 4 4 | 14 84 | 14994 | 0.006962 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.009600 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.008001 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.009150 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.006591 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.014201 | | 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | -0.007071 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.011409 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | 0.008329 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.008001 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | 0.010108 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.013023 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.007517 | | 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | 0.008345 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.011095 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.007097 | | 3 1 2 1 | 10 5 1 5 | 30 89 | 15310 | -0.006909 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.017251 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.008001 | | 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | 0.007411 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.009150 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.009113 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.008785 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.022213 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.010654 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | 0.007638 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.011094 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.007038 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.024451 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.015706 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.011504 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.011095 | | 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | -0.007410 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.009151 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.006590 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.009114 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.008785 | | 3 2 2 2 | 1 10 1 2 | 21 125 | 17461 | -0.006933 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.017252 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.008357 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.019728 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.009151 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.014204 | | 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | 0.007072 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011411 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | -0.008331 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.008002 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.013113 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.010654 | | 4 3 1 3 | 2 1 4 1 | 14 126 | 17514 | -0.006899 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.011096 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.024452 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.015708 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.011505 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.011095 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.009601 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.022217 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.010654 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | -0.007640 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.011096 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.007039 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | -0.010108 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.013024 | | 3 3 2 3 | 4 7 2 1 | 34 132 | 17894 | -0.006963 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.007519 | | 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | -0.008346 | | 2 3 3 3 | 6 3 2 1 | 56 128 | 17676 | -0.009218 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.008894 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.011095 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.007098 | | 2 3 3 3 | 10 2 1 2 | 50 137 | 18210 | 0.006910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197454 Printed all double excitations greater than 0.006362 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5835634232 15.8795685203 2 0.6081429873 16.5484124812 3 0.6203156734 16.8796481197 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.758999199197490 @@ 4 2 -459.734419635156144 @@ 4 3 -459.722246949050657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2786 % Double Excitation Contribution (+/-): 0.1910 % / 0.5304 % ||T1||/||T2|| : 11.7313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.684252 | | 3 2 | 1 2 | 31 | | 0.684252 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.009746 | | 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.003998 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005513 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.003998 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005513 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.009746 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | -0.004717 | | 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.005910 | | 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | 0.010900 | | 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | -0.005843 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | 0.007776 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | -0.013854 | | 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | 0.004243 | | 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | 0.004087 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.004032 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.006813 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | 0.007776 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | 0.013854 | | 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | -0.004087 | | 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | -0.004243 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | 0.004718 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.004032 | | 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.005911 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.006813 | | 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | 0.010900 | | 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | 0.005843 | | 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | 0.006484 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.004677 | | 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | 0.009739 | | 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | -0.006485 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.004179 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.005509 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.004677 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | 0.006141 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | 0.012771 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | 0.009738 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.005743 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.004179 | | 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.004266 | | 1 1 3 2 | 18 14 1 2 | 76 85 | (+) 8476 | -0.003464 | | 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.004266 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.005174 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.003788 | | 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004912 | | 3 1 2 1 | 4 11 2 4 | 34 74 | (+) 14414 | 0.003607 | | 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | -0.007588 | | 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | 0.004167 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.006254 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.005255 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (+) 14417 | 0.004722 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | -0.004756 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | 0.006199 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | 0.008009 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016561 | | 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.005395 | | 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.004000 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.005449 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005446 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.004867 | | 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004909 | | 2 1 3 1 | 1 11 1 4 | 41 74 | (-) 14421 | 0.003466 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | 0.009597 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.012013 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.008394 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.008645 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | 0.006105 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | -0.008231 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.013463 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.008669 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005224 | | 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.004993 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.004639 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.006356 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004971 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005148 | | 2 1 3 1 | 1 19 1 4 | 41 82 | (-) 14901 | 0.003798 | | 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004909 | | 4 2 1 2 | 1 8 1 2 | 1 123 | (-) 17321 | 0.003466 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | 0.009597 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.012012 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.008394 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.008645 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | 0.006105 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | -0.008231 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016561 | | 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.005394 | | 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.004000 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.005174 | | 2 2 3 2 | 4 7 2 2 | 54 122 | (+) 17314 | 0.003607 | | 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | -0.007588 | | 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | 0.004167 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.006255 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.005255 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (+) 17317 | 0.004722 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | -0.004756 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | -0.006199 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | -0.008008 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.013463 | | 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005223 | | 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.004993 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.005449 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005446 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.004639 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.006356 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004971 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005148 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.008669 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004912 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.004867 | | 3 3 2 3 | 1 6 1 1 | 21 131 | (-) 17821 | 0.003798 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.003788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.003397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1604 % Double Excitation Contribution (+/-): 0.1970 % / 0.6426 % ||T1||/||T2|| : 10.8676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.690962 | | 3 2 | 1 2 | 31 | | 0.690963 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021306 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3379 % Double Excitation Contribution (+/-): 0.1721 % / 0.4900 % ||T1||/||T2|| : 12.2492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.679989 | | 3 2 | 2 2 | 32 | | 0.679974 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004501 | | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | 0.003831 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004500 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005509 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | -0.003831 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005510 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.003578 | | 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | -0.003820 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.003868 | | 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | 0.008528 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.005883 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.014532 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.006356 | | 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | -0.003618 | | 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | -0.004009 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.006402 | | 1 2 3 1 | 14 3 1 5 | 72 43 | (-) 4272 | -0.004138 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.005883 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.014533 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.006402 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.003577 | | 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | 0.003819 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.006358 | | 3 1 1 2 | 3 9 5 2 | 43 80 | (-) 7943 | 0.004137 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.003869 | | 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | 0.008528 | | 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | -0.003618 | | 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | 0.004010 | | 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | -0.004555 | | 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | -0.004473 | | 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004307 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.009561 | | 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | 0.004556 | | 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | 0.003647 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | -0.004483 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.008710 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.009560 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | 0.003647 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | -0.004095 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | -0.004484 | | 1 1 3 2 | 20 13 1 2 | 78 84 | (-) 8378 | -0.003469 | | 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | -0.003689 | | 1 1 3 2 | 5 13 2 2 | 84 84 | (-) 8384 | -0.003338 | | 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004307 | | 1 1 3 2 | 18 15 1 2 | 76 86 | (-) 8576 | -0.003469 | | 1 1 3 2 | 18 17 1 2 | 76 88 | (+) 8776 | 0.004088 | | 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | -0.003689 | | 1 1 3 2 | 15 21 1 2 | 73 92 | (+) 9173 | -0.003837 | | 1 1 3 2 | 18 21 1 2 | 76 92 | (-) 9176 | 0.003339 | | 1 1 3 2 | 19 21 1 2 | 77 92 | (+) 9177 | 0.003735 | | 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | -0.004473 | | 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | -0.003347 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | 0.006644 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.008536 | | 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | -0.004114 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.012550 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.009083 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.006275 | | 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.004635 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.004425 | | 4 1 1 1 | 2 15 4 4 | 14 78 | (-) 14634 | -0.003341 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.005524 | | 4 1 1 1 | 4 17 4 4 | 16 80 | (-) 14756 | -0.003373 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.004125 | | 4 1 1 1 | 2 21 4 4 | 14 84 | (-) 14994 | -0.003524 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003607 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.004369 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007790 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | 0.006644 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.003400 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.005923 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.005364 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | 0.003746 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | -0.004085 | | 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | 0.003971 | | 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.004986 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005043 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.003597 | | 3 1 2 1 | 7 1 1 5 | 27 85 | (-) 15067 | -0.003465 | | 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | -0.003514 | | 3 1 2 1 | 10 5 1 5 | 30 89 | (-) 15310 | 0.003324 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | -0.003752 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.003997 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.005765 | | 2 1 3 1 | 8 12 1 4 | 48 75 | (+) 14488 | -0.003268 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.004350 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.004250 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.011180 | | 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.004153 | | 2 1 3 1 | 4 14 2 4 | 54 77 | (-) 14614 | -0.003256 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.003991 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.007290 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.011299 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004939 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.007260 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | -0.003299 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.005347 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | -0.003751 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.004370 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.004350 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.004250 | | 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | -0.003347 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | -0.006644 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.008536 | | 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | -0.004114 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.012553 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.009084 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.003997 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007790 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | 0.006644 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.003400 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.005922 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.005364 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | 0.003746 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | -0.004086 | | 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | -0.003971 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.005765 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.006275 | | 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.004634 | | 4 3 1 3 | 2 1 4 1 | 14 126 | (-) 17514 | -0.003342 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.005524 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.007290 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.011300 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004940 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.007260 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | -0.003299 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.005347 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003607 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.011179 | | 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.004153 | | 3 3 2 3 | 4 1 2 1 | 34 126 | (-) 17534 | -0.003257 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.003991 | | 3 3 2 3 | 6 3 2 1 | 36 128 | (+) 17656 | 0.003268 | | 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.004986 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.004425 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005043 | | 3 3 2 3 | 4 7 2 1 | 34 132 | (-) 17894 | -0.003524 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.003597 | | 3 3 2 3 | 7 8 1 1 | 27 133 | (-) 17947 | -0.003465 | | 2 3 3 3 | 6 3 2 1 | 56 128 | (-) 17676 | -0.003373 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.004125 | | 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | -0.003514 | | 2 3 3 3 | 10 2 1 2 | 50 137 | (-) 18210 | 0.003324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003255 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3425626224255325 Iter. 1: Coupled cluster CCSD energy : -460.3555291900720476 Iter. 2: Coupled cluster CCSD energy : -460.3604370309503793 Iter. 3: Coupled cluster CCSD energy : -460.3603623206695374 Iter. 4: Coupled cluster CCSD energy : -460.3603812013816423 Iter. 5: Coupled cluster CCSD energy : -460.3603882871261703 Iter. 6: Coupled cluster CCSD energy : -460.3603883779256876 Iter. 7: Coupled cluster CCSD energy : -460.3603884933279460 Iter. 8: Coupled cluster CCSD energy : -460.3603885568356304 Iter. 9: Coupled cluster CCSD energy : -460.3603885239380702 Iter. 10: Coupled cluster CCSD energy : -460.3603885158901790 CCSD energy converged to within 0.10D-07 is -460.360388515890 Final 2-norm of the CC vector function: 5.29392118D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0941353486 Total RSTAR energy: -460.3425626224 Total CCSD energy: -460.3603885159 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4243009285 11.5458155864 2 0.5987366211 16.2924522368 3 0.6112950497 16.6341844626 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.936087587376392 @@ 1 2 -459.761651894809859 @@ 1 3 -459.749093466207228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5432 % Double Excitation Contribution : 4.4568 % ||T1||/||T2|| : 4.6301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.944890 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.043236 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.075850 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.052926 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.043557 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.043167 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.043167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.195492 Printed all double excitations greater than 0.042222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4205 % Double Excitation Contribution : 3.5795 % ||T1||/||T2|| : 5.1901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.685279 | | 3 3 | 1 2 | 136 | | -0.685279 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.050163 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.050163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196388 Printed all double excitations greater than 0.037839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0536 % Double Excitation Contribution : 4.9464 % ||T1||/||T2|| : 4.3837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.847382 | | 1 1 | 3 5 | 87 | | 0.221905 | | 2 2 | 2 2 | 117 | | -0.275858 | | 3 3 | 2 2 | 137 | | -0.275858 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.057243 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.075732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194991 Printed all double excitations greater than 0.044481 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3029061494 8.2424956122 2 0.5514434392 15.0055392939 3 0.5604944771 15.2518305640 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.057482366441775 @@ 1 2 -459.808945076700354 @@ 1 3 -459.799894038786647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2308 % Double Excitation Contribution (+/-): 0.1556 % / 0.6136 % ||T1||/||T2|| : 11.3579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.923101 | | 1 1 | 2 5 | 86 | | -0.302356 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.018094 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.023335 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019331 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2280 % Double Excitation Contribution (+/-): 0.2335 % / 0.5385 % ||T1||/||T2|| : 11.3371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.659281 | | 3 3 | 1 2 | 136 | | 0.659282 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.019368 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.019368 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.026258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0574 % Double Excitation Contribution (+/-): 0.2030 % / 0.7396 % ||T1||/||T2|| : 10.2510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.274402 | | 1 1 | 2 5 | 86 | | 0.840198 | | 2 2 | 2 2 | 117 | | 0.228694 | | 3 3 | 2 2 | 137 | | 0.228693 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.023736 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.019922 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.019922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019418 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2487233435 6.7681064619 2 0.4743867550 12.9087202546 3 0.5506437439 14.9837784775 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.111665172390985 @@ 2 2 -459.886001760883005 @@ 2 3 -459.809744772009481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0652 % Double Excitation Contribution : 5.9348 % ||T1||/||T2|| : 3.9812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.937003 | | 1 2 | 2 2 | 73 | | -0.195704 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.050995 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.057831 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.121952 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.054308 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.050102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193974 Printed all double excitations greater than 0.048723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0229 % Double Excitation Contribution : 4.9771 % ||T1||/||T2|| : 4.3694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.924724 | | 1 2 | 3 2 | 74 | | 0.200062 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.085235 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.072977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.194959 Printed all double excitations greater than 0.044619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7098 % Double Excitation Contribution : 4.2902 % ||T1||/||T2|| : 4.7232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 74 | | 0.952970 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.047969 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.080212 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.051735 | | 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | -0.041951 | | 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | 0.041951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.195663 Printed all double excitations greater than 0.041426 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2279734817 6.2034740010 2 0.4543959824 12.3647436604 3 0.5351796653 14.5629794942 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.132415034162477 @@ 2 2 -459.905992533496487 @@ 2 3 -459.825208850578235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6179 % Double Excitation Contribution (+/-): 0.1775 % / 1.2047 % ||T1||/||T2|| : 8.4470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.946886 | | 1 2 | 2 2 | 73 | | -0.240264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.028283 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.051662 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.025909 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.023845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7060 % Double Excitation Contribution (+/-): 0.2640 % / 1.0299 % ||T1||/||T2|| : 8.7340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.218993 | | 1 2 | 2 2 | 73 | | 0.913363 | | 1 2 | 3 2 | 74 | | 0.278718 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.027864 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.041749 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.024570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7984 % Double Excitation Contribution (+/-): 0.2252 % / 0.9764 % ||T1||/||T2|| : 9.0677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.259875 | | 1 2 | 3 2 | 74 | | 0.948174 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.031206 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.030015 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.026559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021923 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2487233435 6.7681064619 2 0.4743867550 12.9087202546 3 0.5506437439 14.9837784775 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.111665172390985 @@ 3 2 -459.886001760883005 @@ 3 3 -459.809744772009481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0652 % Double Excitation Contribution : 5.9348 % ||T1||/||T2|| : 3.9812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.937003 | | 1 3 | 2 2 | 81 | | -0.195704 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.057831 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.121952 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.054308 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.050102 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.050995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193974 Printed all double excitations greater than 0.048723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0229 % Double Excitation Contribution : 4.9771 % ||T1||/||T2|| : 4.3694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.924724 | | 1 3 | 3 2 | 82 | | 0.200062 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.072977 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.085235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.194959 Printed all double excitations greater than 0.044619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7098 % Double Excitation Contribution : 4.2902 % ||T1||/||T2|| : 4.7232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 82 | | 0.952970 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | 0.041951 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.047969 | | 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | 0.041951 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.051735 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.080212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.195663 Printed all double excitations greater than 0.041426 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2279734817 6.2034740010 2 0.4543959824 12.3647436604 3 0.5351796653 14.5629794942 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.132415034162477 @@ 3 2 -459.905992533496487 @@ 3 3 -459.825208850578235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6179 % Double Excitation Contribution (+/-): 0.1775 % / 1.2047 % ||T1||/||T2|| : 8.4470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.946886 | | 1 3 | 2 2 | 81 | | -0.240264 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.051662 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.025909 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.023845 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.028283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7060 % Double Excitation Contribution (+/-): 0.2640 % / 1.0299 % ||T1||/||T2|| : 8.7340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.218993 | | 1 3 | 2 2 | 81 | | 0.913363 | | 1 3 | 3 2 | 82 | | 0.278718 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.024570 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.027864 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.041749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7984 % Double Excitation Contribution (+/-): 0.2252 % / 0.9764 % ||T1||/||T2|| : 9.0677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.259875 | | 1 3 | 3 2 | 82 | | 0.948174 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.031206 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.026559 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.030015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021923 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5987366879 16.2924540539 2 0.6002141998 16.3326591981 3 0.6403814387 17.4256653707 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.761651828031063 @@ 4 2 -459.760174316126040 @@ 4 3 -459.720007077141815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8228 % Double Excitation Contribution : 4.1772 % ||T1||/||T2|| : 4.7895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.683151 | | 3 2 | 1 2 | 31 | | 0.683153 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.055683 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.044333 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.055683 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.044333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195778 Printed all double excitations greater than 0.040876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0006 % Double Excitation Contribution : 3.9994 % ||T1||/||T2|| : 4.8994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.677047 | | 3 2 | 1 2 | 31 | | -0.677047 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.041642 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.041642 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.041642 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.041642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.195960 Printed all double excitations greater than 0.039997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8378 % Double Excitation Contribution : 4.1622 % ||T1||/||T2|| : 4.7985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.674446 | | 3 2 | 2 2 | 32 | | 0.674418 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.010126 | | 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | -0.008441 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.010126 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010932 | | 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | 0.008441 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010934 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | -0.009471 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | 0.009472 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.012609 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.016310 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.039223 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.017698 | | 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.009277 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.039223 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009277 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.009892 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.017163 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.009892 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.017163 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.013323 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.039224 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.009892 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009278 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.017163 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.012610 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.013324 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.016311 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.039224 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.009892 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.017699 | | 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.009278 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.017163 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.034166 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.012971 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.014802 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.009742 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.034167 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.034167 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.012971 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.012971 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.014802 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.014802 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.034166 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.012971 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.014802 | | 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | -0.009743 | | 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | -0.009743 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.009743 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.026609 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.026608 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.013202 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.017934 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.013018 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.010391 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.015945 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.010781 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.010976 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.011694 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.011613 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.014093 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.011635 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | 0.010327 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.010976 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | 0.008839 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.012767 | | 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | 0.009404 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.015946 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.026608 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.010976 | | 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | 0.009384 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.011694 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.014031 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.013292 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.030031 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.010391 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | 0.009191 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.015945 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010308 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.027452 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.016899 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.012825 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.015945 | | 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | -0.009385 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.011694 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.011613 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.014031 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.013292 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.026609 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.013202 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.017935 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.011694 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.014093 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011636 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | -0.010327 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.010976 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.013018 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.010391 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.015946 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.027453 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.016900 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.012825 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.015945 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.010781 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.030032 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.010391 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | -0.009191 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.015946 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010308 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | -0.008839 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.012768 | | 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | -0.009405 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.015946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195794 Printed all double excitations greater than 0.008161 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5796929012 15.7742462594 2 0.6015279938 16.3684093517 3 0.6154718300 16.7478404359 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.780695614652984 @@ 4 2 -459.758860522112741 @@ 4 3 -459.744916685912813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0116 % Double Excitation Contribution (+/-): 0.1812 % / 0.8071 % ||T1||/||T2|| : 10.0088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.682404 | | 3 2 | 1 2 | 31 | | 0.682404 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.011181 | | 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.005942 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005335 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.005942 | | 3 2 1 1 | 3 1 5 5 | 43 41 | (-) 4043 | 0.004581 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005335 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.011181 | | 3 2 1 1 | 1 3 5 5 | 41 43 | (-) 4241 | -0.004581 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | -0.006033 | | 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.007764 | | 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | 0.011970 | | 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | -0.007124 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | 0.007292 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | -0.016797 | | 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | 0.005663 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.004614 | | 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | 0.005304 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.005543 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.008268 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | 0.007292 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | 0.016797 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.004614 | | 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | -0.005304 | | 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | -0.005663 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | 0.006033 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.005543 | | 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.007764 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.008268 | | 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | 0.011970 | | 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | 0.007124 | | 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | 0.006877 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.007668 | | 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | 0.013285 | | 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | -0.006877 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.005825 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.005499 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.007668 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | 0.006758 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | 0.012797 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | 0.013285 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.006069 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.005825 | | 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.005963 | | 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.005963 | | 4 1 1 1 | 3 12 2 4 | 7 75 | (-) 14447 | 0.004121 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.008211 | | 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004409 | | 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | -0.009891 | | 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | 0.004249 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.005857 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.005857 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (+) 14417 | 0.004138 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | -0.005749 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | 0.005267 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | 0.011976 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.019473 | | 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.006162 | | 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.005502 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.005937 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005157 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005350 | | 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004611 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | 0.009844 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.015409 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.008602 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.009733 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | 0.006089 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | -0.010092 | | 2 1 3 1 | 9 11 2 4 | 59 74 | (-) 14439 | -0.004444 | | 2 1 3 1 | 10 11 2 4 | 60 74 | (-) 14440 | 0.004040 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.015168 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.007598 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005310 | | 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.006801 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.004288 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.004338 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.007045 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004598 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005534 | | 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004611 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | 0.009844 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.015409 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.008602 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.009733 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | 0.006089 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | -0.010092 | | 4 2 1 2 | 3 8 5 2 | 19 123 | (-) 17339 | 0.004444 | | 4 2 1 2 | 4 8 5 2 | 20 123 | (-) 17340 | 0.004040 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.019473 | | 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.006162 | | 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.005502 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.004288 | | 3 2 2 2 | 7 8 1 2 | 27 123 | (-) 17347 | -0.004121 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.008211 | | 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | -0.009891 | | 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | 0.004249 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.005857 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.005857 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (+) 17317 | 0.004138 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | -0.005749 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | -0.005267 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | -0.011976 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.015168 | | 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005310 | | 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.006801 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.005937 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005157 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.004338 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.007045 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004598 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005534 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.007598 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004409 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.003977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7628 % Double Excitation Contribution (+/-): 0.1910 % / 1.0463 % ||T1||/||T2|| : 8.9345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.689746 | | 3 2 | 1 2 | 31 | | 0.689746 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.026529 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.026529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0128 % Double Excitation Contribution (+/-): 0.1496 % / 0.8376 % ||T1||/||T2|| : 10.0149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.678366 | | 3 2 | 2 2 | 32 | | 0.678366 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004925 | | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | 0.004080 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004925 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.006076 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | -0.004080 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.006076 | | 3 2 1 1 | 3 2 5 5 | 43 42 | (-) 4143 | 0.003977 | | 3 2 1 1 | 2 3 5 5 | 42 43 | (-) 4242 | -0.003977 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.004776 | | 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | -0.006508 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.004750 | | 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | 0.009319 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.005883 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.019811 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004670 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.012723 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.005672 | | 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | 0.004469 | | 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | -0.004645 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.004561 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008048 | | 1 2 3 1 | 14 3 1 5 | 72 43 | (-) 4272 | -0.007989 | | 1 2 3 1 | 15 3 1 5 | 73 43 | (-) 4273 | 0.003981 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.005883 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.019811 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.004561 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004670 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008048 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.004776 | | 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | 0.006508 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.012723 | | 3 1 1 2 | 3 9 5 2 | 43 80 | (-) 7943 | 0.007989 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.004750 | | 3 1 1 2 | 3 10 5 2 | 43 81 | (-) 8043 | -0.003982 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.005672 | | 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | 0.009319 | | 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | -0.004469 | | 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | 0.004645 | | 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | -0.004606 | | 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | -0.004999 | | 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004266 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.018928 | | 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | 0.004606 | | 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | 0.007078 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | -0.007992 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.005795 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.018928 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | 0.007078 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | -0.007992 | | 1 1 3 2 | 20 13 1 2 | 78 84 | (-) 8378 | -0.005069 | | 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | -0.003993 | | 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004266 | | 1 1 3 2 | 18 15 1 2 | 76 86 | (-) 8576 | -0.005069 | | 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | -0.003993 | | 1 1 3 2 | 15 21 1 2 | 73 92 | (+) 9173 | -0.004060 | | 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | -0.004999 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | 0.007070 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.013913 | | 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | -0.006694 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.011358 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.008653 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.006485 | | 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.005172 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.004280 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.008127 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.005484 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007715 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | 0.006981 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.005355 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.005775 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.004262 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | -0.005294 | | 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | 0.005443 | | 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.004780 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.004442 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | -0.005048 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.005113 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004174 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.004138 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.007125 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.006804 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.014715 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005620 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.006073 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.013244 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.008172 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.006183 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | -0.005048 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.005484 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.007125 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.006804 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | -0.007070 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.013913 | | 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | -0.006694 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.011358 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.008653 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.005113 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.004138 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007715 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | 0.006981 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.005355 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.005775 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.004262 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | -0.005294 | | 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | -0.005443 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004174 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.006485 | | 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.005172 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.008127 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.006073 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.013244 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.008172 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.006183 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.014715 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005620 | | 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.004780 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.004280 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.004442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.003974 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3603885158901790 Iter. 1: Coupled cluster CC3 energy : -460.3689526743949045 Iter. 2: Coupled cluster CC3 energy : -460.3693248961295694 Iter. 3: Coupled cluster CC3 energy : -460.3694889473377998 Iter. 4: Coupled cluster CC3 energy : -460.3694995322224486 Iter. 5: Coupled cluster CC3 energy : -460.3694958634651471 Iter. 6: Coupled cluster CC3 energy : -460.3694957853891196 Iter. 7: Coupled cluster CC3 energy : -460.3694958401404733 Iter. 8: Coupled cluster CC3 energy : -460.3694957556442660 Iter. 9: Coupled cluster CC3 energy : -460.3694957547119770 CC3 energy converged to within 0.10D-07 is -460.369495754712 Final 2-norm of the CC vector function: 3.54514148D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0941353486 Total RSTAR energy: -460.3603885159 Total CC3 energy: -460.3694957547 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.611295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4211315054 11.4595711963 2 0.5966701202 16.2362198863 3 0.6087451697 16.5647986979 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.948364249312874 @@ 1 2 -459.772825634551225 @@ 1 3 -459.760750585039887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6597 % Double Excitation Contribution : 5.3403 % ||T1||/||T2|| : 4.2102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.941274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.047041 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.089030 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.057679 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048933 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.047581 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.047581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.194586 Printed all double excitations greater than 0.046218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4762 % Double Excitation Contribution : 4.5238 % ||T1||/||T2|| : 4.5941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.682984 | | 3 3 | 1 2 | 136 | | -0.682984 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.054670 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.054670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195424 Printed all double excitations greater than 0.042538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2749 % Double Excitation Contribution : 6.7251 % ||T1||/||T2|| : 3.7242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.840786 | | 1 1 | 3 5 | 87 | | 0.214466 | | 2 2 | 2 2 | 117 | | -0.273832 | | 3 3 | 2 2 | 137 | | -0.273832 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.062666 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.100602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.193158 Printed all double excitations greater than 0.051866 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= 0.608745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421135 11.459664 2 0.596672 16.236262 3 0.608749 16.564902 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.760746786654238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6597 % Double Excitation Contribution : 5.3403 % ||T1||/||T2|| : 4.2102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.941275 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.047041 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.089029 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.057679 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048932 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.047581 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.047581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.194586 Printed all double excitations greater than 0.046218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4762 % Double Excitation Contribution : 4.5238 % ||T1||/||T2|| : 4.5941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.682984 | | 3 3 | 1 2 | 136 | | -0.682984 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.054670 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.054670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195424 Printed all double excitations greater than 0.042538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2748 % Double Excitation Contribution : 6.7252 % ||T1||/||T2|| : 3.7242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.840787 | | 1 1 | 3 5 | 87 | | 0.214466 | | 2 2 | 2 2 | 117 | | -0.273833 | | 3 3 | 2 2 | 137 | | -0.273833 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.062666 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.100602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.193158 Printed all double excitations greater than 0.051866 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= 0.596672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421160 11.460342 2 0.596689 16.236734 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.772806753190650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6638 % Double Excitation Contribution : 5.3362 % ||T1||/||T2|| : 4.2119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.941296 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.047021 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.088979 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.057655 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048921 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.047556 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.047556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.194591 Printed all double excitations greater than 0.046200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4868 % Double Excitation Contribution : 4.5132 % ||T1||/||T2|| : 4.5997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.683022 | | 3 3 | 1 2 | 136 | | -0.683022 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.054642 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.054642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195435 Printed all double excitations greater than 0.042489 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.421160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421488 11.469266 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.421488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421487 11.469255 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.948008369936645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7270 % Double Excitation Contribution : 5.2730 % ||T1||/||T2|| : 4.2385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.941609 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.046770 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.088010 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.057354 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048616 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.047283 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.047283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.194656 Printed all double excitations greater than 0.045926 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.560494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3029933882 8.2448695003 2 0.5506241603 14.9832455815 3 0.5594280176 15.2228107242 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.066502366478176 @@ 1 2 -459.818871594400775 @@ 1 3 -459.810067737129941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1107 % Double Excitation Contribution (+/-): 0.1801 % / 0.7092 % ||T1||/||T2|| : 10.5569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.923134 | | 1 1 | 2 5 | 86 | | -0.301110 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.020393 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.025572 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021082 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0849 % Double Excitation Contribution (+/-): 0.2757 % / 0.6394 % ||T1||/||T2|| : 10.4057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.656540 | | 3 3 | 1 2 | 136 | | 0.656541 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.023246 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.023246 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.029234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8883 % Double Excitation Contribution (+/-): 0.2474 % / 0.8642 % ||T1||/||T2|| : 9.4316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.271513 | | 1 1 | 2 5 | 86 | | 0.838087 | | 2 2 | 2 2 | 117 | | 0.222629 | | 3 3 | 2 2 | 137 | | 0.222628 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.026704 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.021367 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.021367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021087 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= 0.559428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302993 8.244868 2 0.550624 14.983242 3 0.559428 15.222812 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.810067693943836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1107 % Double Excitation Contribution (+/-): 0.1801 % / 0.7092 % ||T1||/||T2|| : 10.5569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.923134 | | 1 1 | 2 5 | 86 | | -0.301109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.020393 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.025572 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021082 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0849 % Double Excitation Contribution (+/-): 0.2757 % / 0.6394 % ||T1||/||T2|| : 10.4057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.656540 | | 3 3 | 1 2 | 136 | | 0.656540 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.023246 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.023246 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.029234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8883 % Double Excitation Contribution (+/-): 0.2474 % / 0.8642 % ||T1||/||T2|| : 9.4316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.271512 | | 1 1 | 2 5 | 86 | | 0.838088 | | 2 2 | 2 2 | 117 | | 0.222629 | | 3 3 | 2 2 | 137 | | 0.222629 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.026704 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.021367 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.021367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021087 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= 0.550624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302993 8.244857 2 0.550623 14.983216 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.818872671649615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1107 % Double Excitation Contribution (+/-): 0.1801 % / 0.7092 % ||T1||/||T2|| : 10.5569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.923134 | | 1 1 | 2 5 | 86 | | -0.301109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.020393 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.025572 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021082 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0849 % Double Excitation Contribution (+/-): 0.2757 % / 0.6394 % ||T1||/||T2|| : 10.4057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.656540 | | 3 3 | 1 2 | 136 | | 0.656540 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.023246 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.023246 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.029234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019132 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.302993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303185 8.250077 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303185 8.250077 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.066311006435626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1212 % Double Excitation Contribution (+/-): 0.1779 % / 0.7010 % ||T1||/||T2|| : 10.6201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.923167 | | 1 1 | 2 5 | 86 | | -0.301142 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.020167 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.025380 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020947 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018749 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.550644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2443398392 6.6488252431 2 0.4718343990 12.8392671147 3 0.5481841340 14.9168490887 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.125155915481628 @@ 2 2 -459.897661355710284 @@ 2 3 -459.821311620690949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6202 % Double Excitation Contribution : 7.3798 % ||T1||/||T2|| : 3.5427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.928658 | | 1 2 | 2 2 | 73 | | -0.198705 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.056916 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.062940 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.146771 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.063016 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.056742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192479 Printed all double excitations greater than 0.054331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8024 % Double Excitation Contribution : 6.1976 % ||T1||/||T2|| : 3.8904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.196497 | | 1 2 | 2 2 | 73 | | 0.918507 | | 1 2 | 3 2 | 74 | | 0.197657 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.105450 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.052134 | | 2 2 1 2 | 8 1 3 1 | 28 106 | 10528 | 0.049825 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.082818 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.052153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.193703 Printed all double excitations greater than 0.049790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7622 % Double Excitation Contribution : 5.2378 % ||T1||/||T2|| : 4.2535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 74 | | 0.948116 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.069323 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.087861 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194692 Printed all double excitations greater than 0.045772 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= 0.548184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244344 6.648942 2 0.471834 12.839269 3 0.548186 14.916892 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.821310046168378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6202 % Double Excitation Contribution : 7.3798 % ||T1||/||T2|| : 3.5427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.928661 | | 1 2 | 2 2 | 73 | | -0.198696 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.056916 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.062940 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.146771 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.063016 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.056742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192479 Printed all double excitations greater than 0.054331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8024 % Double Excitation Contribution : 6.1976 % ||T1||/||T2|| : 3.8904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.196484 | | 1 2 | 2 2 | 73 | | 0.918511 | | 1 2 | 3 2 | 74 | | 0.197652 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.105450 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.052134 | | 2 2 1 2 | 8 1 3 1 | 28 106 | 10528 | 0.049826 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.082818 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.052153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.193703 Printed all double excitations greater than 0.049790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7622 % Double Excitation Contribution : 5.2378 % ||T1||/||T2|| : 4.2535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 74 | | 0.948119 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.069323 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.087862 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194692 Printed all double excitations greater than 0.045772 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= 0.471834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244510 6.653449 2 0.471914 12.841431 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 -459.897581828721911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6694 % Double Excitation Contribution : 7.3306 % ||T1||/||T2|| : 3.5555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.928965 | | 1 2 | 2 2 | 73 | | -0.198524 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.056660 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.062809 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.145904 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.062760 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.056563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.192530 Printed all double excitations greater than 0.054150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8465 % Double Excitation Contribution : 6.1535 % ||T1||/||T2|| : 3.9052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.196339 | | 1 2 | 2 2 | 73 | | 0.918779 | | 1 2 | 3 2 | 74 | | 0.197647 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.104704 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.051917 | | 2 2 1 2 | 8 1 3 1 | 28 106 | 10528 | 0.049693 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.082440 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.051851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.193749 Printed all double excitations greater than 0.049613 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244971 6.665997 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244970 6.665978 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.124525562149586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7932 % Double Excitation Contribution : 7.2068 % ||T1||/||T2|| : 3.5883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.929729 | | 1 2 | 2 2 | 73 | | -0.198101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.056048 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.062464 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.143705 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.062105 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.056089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.192658 Printed all double excitations greater than 0.053691 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.535180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2250827506 6.1248132068 2 0.4526822531 12.3181107151 3 0.5329495169 14.5022940693 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.144413004067871 @@ 2 2 -459.916813501575291 @@ 2 3 -459.836546237797791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2921 % Double Excitation Contribution (+/-): 0.2143 % / 1.4937 % ||T1||/||T2|| : 7.5863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.944660 | | 1 2 | 2 2 | 73 | | -0.242011 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.032018 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.062517 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.029908 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.026935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198285 Printed all double excitations greater than 0.026137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3460 % Double Excitation Contribution (+/-): 0.3616 % / 1.2925 % ||T1||/||T2|| : 7.7109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.221148 | | 1 2 | 2 2 | 73 | | 0.912424 | | 1 2 | 3 2 | 74 | | 0.275977 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.035916 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.051417 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.027828 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.026292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.025722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4208 % Double Excitation Contribution (+/-): 0.2811 % / 1.2981 % ||T1||/||T2|| : 7.8944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.259918 | | 1 2 | 3 2 | 74 | | 0.946237 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.049846 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.033254 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.030103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025133 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= 0.532950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225082 6.124801 2 0.452679 12.318017 3 0.532948 14.502261 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.836547439184471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2921 % Double Excitation Contribution (+/-): 0.2143 % / 1.4937 % ||T1||/||T2|| : 7.5862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.944662 | | 1 2 | 2 2 | 73 | | -0.242002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.032019 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.062517 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.029908 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.026936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198285 Printed all double excitations greater than 0.026137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3460 % Double Excitation Contribution (+/-): 0.3616 % / 1.2925 % ||T1||/||T2|| : 7.7109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.221135 | | 1 2 | 2 2 | 73 | | 0.912432 | | 1 2 | 3 2 | 74 | | 0.275963 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.035916 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.051417 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.027828 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.026292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.025722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4208 % Double Excitation Contribution (+/-): 0.2811 % / 1.2981 % ||T1||/||T2|| : 7.8945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.259897 | | 1 2 | 3 2 | 74 | | 0.946244 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.049845 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.033254 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.030103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025133 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= 0.452679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225217 6.128458 2 0.452741 12.319707 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.916754857465719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3036 % Double Excitation Contribution (+/-): 0.2128 % / 1.4835 % ||T1||/||T2|| : 7.6125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.944773 | | 1 2 | 2 2 | 73 | | -0.241845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031854 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.062134 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.029804 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.026854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3602 % Double Excitation Contribution (+/-): 0.3573 % / 1.2825 % ||T1||/||T2|| : 7.7449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.220990 | | 1 2 | 2 2 | 73 | | 0.912548 | | 1 2 | 3 2 | 74 | | 0.275931 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.035571 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.051051 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.027700 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.026142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025611 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225572 6.138138 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225572 6.138138 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.143923338778052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3326 % Double Excitation Contribution (+/-): 0.2097 % / 1.4577 % ||T1||/||T2|| : 7.6794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.945023 | | 1 2 | 2 2 | 73 | | -0.241511 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031480 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.061110 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.029490 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.026628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198326 Printed all double excitations greater than 0.025826 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.550644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2443398392 6.6488252431 2 0.4718343990 12.8392671147 3 0.5481841340 14.9168490887 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.125155915481628 @@ 3 2 -459.897661355710284 @@ 3 3 -459.821311620690949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6202 % Double Excitation Contribution : 7.3798 % ||T1||/||T2|| : 3.5427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.928658 | | 1 3 | 2 2 | 81 | | -0.198705 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.062940 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.146771 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.063016 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.056742 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.056916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192479 Printed all double excitations greater than 0.054331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8024 % Double Excitation Contribution : 6.1976 % ||T1||/||T2|| : 3.8904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.196497 | | 1 3 | 2 2 | 81 | | 0.918507 | | 1 3 | 3 2 | 82 | | 0.197657 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.052153 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.082818 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.105450 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.052134 | | 1 2 3 2 | 9 2 2 2 | 88 117 | 11688 | 0.049825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.193703 Printed all double excitations greater than 0.049790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7622 % Double Excitation Contribution : 5.2378 % ||T1||/||T2|| : 4.2535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 82 | | 0.948116 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.069323 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058738 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.087861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194692 Printed all double excitations greater than 0.045772 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= 0.548184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244344 6.648942 2 0.471834 12.839269 3 0.548186 14.916892 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.821310046168378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6202 % Double Excitation Contribution : 7.3798 % ||T1||/||T2|| : 3.5427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.928661 | | 1 3 | 2 2 | 81 | | -0.198696 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.062940 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.146771 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.063016 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.056742 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.056916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192479 Printed all double excitations greater than 0.054331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8024 % Double Excitation Contribution : 6.1976 % ||T1||/||T2|| : 3.8904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.196484 | | 1 3 | 2 2 | 81 | | 0.918511 | | 1 3 | 3 2 | 82 | | 0.197652 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.052153 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.082818 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.105450 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.052134 | | 1 2 3 2 | 9 2 2 2 | 88 117 | 11688 | 0.049826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.193703 Printed all double excitations greater than 0.049790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7622 % Double Excitation Contribution : 5.2378 % ||T1||/||T2|| : 4.2535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 82 | | 0.948119 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.069323 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058738 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.087862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194692 Printed all double excitations greater than 0.045772 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= 0.471834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244510 6.653449 2 0.471914 12.841431 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 -459.897581828721911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6694 % Double Excitation Contribution : 7.3306 % ||T1||/||T2|| : 3.5555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.928965 | | 1 3 | 2 2 | 81 | | -0.198524 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.062809 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.145904 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.062760 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.056563 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.056660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.192530 Printed all double excitations greater than 0.054150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8465 % Double Excitation Contribution : 6.1535 % ||T1||/||T2|| : 3.9052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.196339 | | 1 3 | 2 2 | 81 | | 0.918779 | | 1 3 | 3 2 | 82 | | 0.197647 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.051851 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.082440 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.104704 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.051917 | | 1 2 3 2 | 9 2 2 2 | 88 117 | 11688 | 0.049693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.193749 Printed all double excitations greater than 0.049613 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244971 6.665997 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244970 6.665978 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.124525562149586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7932 % Double Excitation Contribution : 7.2068 % ||T1||/||T2|| : 3.5883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.929729 | | 1 3 | 2 2 | 81 | | -0.198101 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.062464 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.143705 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.062105 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.056089 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.056048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.192658 Printed all double excitations greater than 0.053691 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.535180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2250827506 6.1248132068 2 0.4526822531 12.3181107151 3 0.5329495169 14.5022940693 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.144413004067928 @@ 3 2 -459.916813501575291 @@ 3 3 -459.836546237797791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2921 % Double Excitation Contribution (+/-): 0.2143 % / 1.4937 % ||T1||/||T2|| : 7.5863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.944660 | | 1 3 | 2 2 | 81 | | -0.242011 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.062517 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.029908 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.026935 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.032018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198285 Printed all double excitations greater than 0.026137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3460 % Double Excitation Contribution (+/-): 0.3616 % / 1.2925 % ||T1||/||T2|| : 7.7109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.221148 | | 1 3 | 2 2 | 81 | | 0.912424 | | 1 3 | 3 2 | 82 | | 0.275977 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.026292 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.027828 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.035916 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.051417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.025722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4208 % Double Excitation Contribution (+/-): 0.2811 % / 1.2981 % ||T1||/||T2|| : 7.8944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.259918 | | 1 3 | 3 2 | 82 | | 0.946237 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.049846 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.030103 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.033254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025133 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= 0.532950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225082 6.124801 2 0.452679 12.318017 3 0.532948 14.502261 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.836547439184471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2921 % Double Excitation Contribution (+/-): 0.2143 % / 1.4937 % ||T1||/||T2|| : 7.5862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.944662 | | 1 3 | 2 2 | 81 | | -0.242002 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.062517 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.029908 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.026936 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.032019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198285 Printed all double excitations greater than 0.026137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3460 % Double Excitation Contribution (+/-): 0.3616 % / 1.2925 % ||T1||/||T2|| : 7.7109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.221135 | | 1 3 | 2 2 | 81 | | 0.912432 | | 1 3 | 3 2 | 82 | | 0.275963 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.026292 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.027828 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.035916 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.051417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.025722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4208 % Double Excitation Contribution (+/-): 0.2811 % / 1.2981 % ||T1||/||T2|| : 7.8945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.259897 | | 1 3 | 3 2 | 82 | | 0.946244 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.049845 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.030103 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.033254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025133 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= 0.452679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225217 6.128458 2 0.452741 12.319707 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.916754857465719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3036 % Double Excitation Contribution (+/-): 0.2128 % / 1.4835 % ||T1||/||T2|| : 7.6125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.944773 | | 1 3 | 2 2 | 81 | | -0.241845 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.062134 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.029804 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.026854 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3602 % Double Excitation Contribution (+/-): 0.3573 % / 1.2825 % ||T1||/||T2|| : 7.7449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.220990 | | 1 3 | 2 2 | 81 | | 0.912548 | | 1 3 | 3 2 | 82 | | 0.275931 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.026142 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.027700 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.035571 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.051051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025611 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225572 6.138138 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225572 6.138138 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.143923338778052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3326 % Double Excitation Contribution (+/-): 0.2097 % / 1.4577 % ||T1||/||T2|| : 7.6794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.945023 | | 1 3 | 2 2 | 81 | | -0.241511 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.061110 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.029490 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.026628 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198326 Printed all double excitations greater than 0.025826 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.640381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5966322974 16.2351906779 2 0.5983800954 16.2827506800 3 0.6392396206 17.3945949172 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.772863457265828 @@ 4 2 -459.771115659294082 @@ 4 3 -459.730256134156264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6042 % Double Excitation Contribution : 5.3958 % ||T1||/||T2|| : 4.1873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.679880 | | 3 2 | 1 2 | 31 | | 0.679880 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.059435 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.059173 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049797 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.059173 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194529 Printed all double excitations greater than 0.046458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2714 % Double Excitation Contribution : 4.7286 % ||T1||/||T2|| : 4.4886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.675286 | | 3 2 | 1 2 | 31 | | -0.675286 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.046684 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.046684 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.046684 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.046684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195214 Printed all double excitations greater than 0.043491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1153 % Double Excitation Contribution : 4.8847 % ||T1||/||T2|| : 4.4127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.672450 | | 3 2 | 2 2 | 32 | | 0.672449 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.010224 | | 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | -0.008864 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.010224 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.011221 | | 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | 0.008864 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.011221 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | -0.009461 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | 0.009461 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.014133 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.017834 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.041354 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.018231 | | 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.009445 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.041354 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009445 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.010651 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.017439 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.010651 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.017439 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.013327 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.041354 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.010651 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009445 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.017439 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.014133 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.013327 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.017834 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.041354 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.010651 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.018231 | | 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.009445 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.017439 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.041599 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.015591 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.016960 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.010339 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.041599 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.041598 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.015590 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.015590 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.016960 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.016960 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.041598 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.015591 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.016960 | | 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | -0.010339 | | 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | -0.010339 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.010339 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.028211 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.028211 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.013797 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.023289 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.015164 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.012320 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.016014 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.010919 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011080 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.012960 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.011445 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.017159 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.013448 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | 0.010891 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.011080 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | 0.009887 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.014215 | | 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | 0.009569 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.016014 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.028211 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011080 | | 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | 0.010382 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.012960 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.015203 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.014401 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.032929 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.012320 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.009280 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | 0.009419 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.016014 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010403 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.030443 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.018472 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.013857 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.016014 | | 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | -0.010381 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.012960 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.011445 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.015203 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.014401 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.028211 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.013797 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.023289 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.012960 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.017159 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.013448 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | -0.010891 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.011080 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.015164 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.012320 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.016014 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.030443 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.018472 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.013857 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.016014 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.010919 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.032929 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.012320 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.009280 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | -0.009419 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.016014 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010403 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | -0.009887 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.014215 | | 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | -0.009569 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.016014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195054 Printed all double excitations greater than 0.008841 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= 0.639240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.596633 16.235220 2 0.598381 16.282776 3 0.639240 17.394618 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.730255295568782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6042 % Double Excitation Contribution : 5.3958 % ||T1||/||T2|| : 4.1873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.679880 | | 3 2 | 1 2 | 31 | | 0.679880 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.059435 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.059173 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049797 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.059173 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194529 Printed all double excitations greater than 0.046458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2717 % Double Excitation Contribution : 4.7283 % ||T1||/||T2|| : 4.4888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.675288 | | 3 2 | 1 2 | 31 | | -0.675288 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.046683 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.046683 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.046683 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.046683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195214 Printed all double excitations greater than 0.043489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1153 % Double Excitation Contribution : 4.8847 % ||T1||/||T2|| : 4.4127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.672450 | | 3 2 | 2 2 | 32 | | 0.672449 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.010224 | | 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | -0.008864 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.010224 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.011221 | | 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | 0.008864 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.011221 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | -0.009461 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | 0.009461 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.014132 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.017833 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.041353 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.018231 | | 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.009445 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.041353 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009445 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.010651 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.017439 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.010651 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.017439 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.013326 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.041353 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.010651 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009445 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.017439 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.014132 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.013326 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.017833 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.041353 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.010651 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.018231 | | 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.009445 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.017439 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.041601 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.015591 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.016961 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.010339 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.041600 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.041600 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.015591 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.015591 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.016961 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.016961 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.041600 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.015591 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.016961 | | 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | -0.010339 | | 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | -0.010339 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.010339 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.028211 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.028211 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.013798 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.023287 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.015165 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.012319 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.016014 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.010919 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011080 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.012960 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.011446 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.017158 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.013448 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | 0.010891 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.011080 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | 0.009886 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.014215 | | 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | 0.009569 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.016014 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.028211 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011080 | | 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | 0.010383 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.012960 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.015203 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.014401 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.032930 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.012319 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.009280 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | 0.009419 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.016014 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010403 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.030441 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.018471 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.013856 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.016014 | | 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | -0.010383 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.012960 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.011446 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.015203 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.014401 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.028211 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.013798 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.023287 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.012960 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.017158 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.013448 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | -0.010891 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.011080 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.015165 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.012319 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.016014 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.030441 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.018471 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.013856 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.016014 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.010919 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.032930 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.012319 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.009280 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | -0.009419 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.016014 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010403 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | -0.009886 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.014215 | | 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | -0.009569 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.016014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195054 Printed all double excitations greater than 0.008841 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= 0.598381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.596687 16.236687 2 0.598420 16.283833 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.771075867769696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6506 % Double Excitation Contribution : 5.3494 % ||T1||/||T2|| : 4.2064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.680038 | | 3 2 | 1 2 | 31 | | 0.680038 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.057336 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.059110 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049694 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.059110 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194577 Printed all double excitations greater than 0.046258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2831 % Double Excitation Contribution : 4.7169 % ||T1||/||T2|| : 4.4945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.675329 | | 3 2 | 1 2 | 31 | | -0.675329 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.046598 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.046598 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.046598 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.046598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195226 Printed all double excitations greater than 0.043437 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.596687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.596689 16.236729 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.772806915388514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6506 % Double Excitation Contribution : 5.3494 % ||T1||/||T2|| : 4.2064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.680038 | | 3 2 | 1 2 | 31 | | 0.680038 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.057336 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.059110 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049694 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.059110 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194577 Printed all double excitations greater than 0.046258 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.615472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5782677462 15.7354658178 2 0.5980464597 16.2736719910 3 0.6076595882 16.5352585244 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.791228008523035 @@ 4 2 -459.771449294986894 @@ 4 3 -459.761836166475177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8221 % Double Excitation Contribution (+/-): 0.2169 % / 0.9609 % ||T1||/||T2|| : 9.1596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.683639 | | 3 2 | 1 2 | 31 | | 0.683639 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022067 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6813 % Double Excitation Contribution (+/-): 0.2244 % / 7.0943 % ||T1||/||T2|| : 3.5586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.675179 | | 3 2 | 1 2 | 31 | | 0.675179 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.211472 | | 1 1 3 2 | 15 9 1 2 | 73 80 | (-) 7973 | -0.065808 | | 1 1 3 2 | 14 10 1 2 | 72 81 | (-) 8072 | -0.065808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.192542 Printed all double excitations greater than 0.054106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.2384 % Double Excitation Contribution (+/-): 0.4113 % / 40.3503 % ||T1||/||T2|| : 1.2055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.477684 | | 2 3 | 2 2 | 52 | | -0.258857 | | 3 2 | 1 2 | 31 | | 0.477684 | | 3 2 | 2 2 | 32 | | 0.258857 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.558943 | | 1 1 3 2 | 15 9 1 2 | 73 80 | (-) 7973 | 0.141971 | | 1 1 3 2 | 14 10 1 2 | 72 81 | (-) 8072 | 0.141971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.153933 Printed all double excitations greater than 0.127690 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= 0.607660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578266 15.735423 2 0.598129 16.275916 3 0.607951 16.543188 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= 0.607951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578266 15.735425 2 0.598126 16.275850 3 0.607941 16.542920 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.761554628401313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8221 % Double Excitation Contribution (+/-): 0.2169 % / 0.9609 % ||T1||/||T2|| : 9.1596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.683639 | | 3 2 | 1 2 | 31 | | 0.683639 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022067 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0658 % Double Excitation Contribution (+/-): 0.2245 % / 6.7096 % ||T1||/||T2|| : 3.6635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.676394 | | 3 2 | 1 2 | 31 | | 0.676394 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.204274 | | 1 1 3 2 | 15 9 1 2 | 73 80 | (-) 7973 | -0.063966 | | 1 1 3 2 | 14 10 1 2 | 72 81 | (-) 8072 | -0.063966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.192941 Printed all double excitations greater than 0.052666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.8509 % Double Excitation Contribution (+/-): 0.4144 % / 41.7347 % ||T1||/||T2|| : 1.1716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.468921 | | 2 3 | 2 2 | 52 | | -0.261483 | | 3 2 | 1 2 | 31 | | 0.468921 | | 3 2 | 2 2 | 32 | | 0.261483 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.568516 | | 1 1 3 2 | 15 9 1 2 | 73 80 | (-) 7973 | 0.144856 | | 1 1 3 2 | 14 10 1 2 | 72 81 | (-) 8072 | 0.144856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.152120 Printed all double excitations greater than 0.129845 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= 0.598126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578283 15.735876 2 0.598225 16.278518 Converged root to diff. -0.000098 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.771271196652378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8232 % Double Excitation Contribution (+/-): 0.2167 % / 0.9601 % ||T1||/||T2|| : 9.1639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.683643 | | 3 2 | 1 2 | 31 | | 0.683643 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022057 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5204 % Double Excitation Contribution (+/-): 0.2247 % / 6.2549 % ||T1||/||T2|| : 3.7991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.677816 | | 3 2 | 1 2 | 31 | | 0.677816 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.195456 | | 1 1 3 2 | 15 9 1 2 | 73 80 | (-) 7973 | -0.061654 | | 1 1 3 2 | 14 10 1 2 | 72 81 | (-) 8072 | -0.061654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.193412 Printed all double excitations greater than 0.050910 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578279 15.735775 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.791216658793758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8232 % Double Excitation Contribution (+/-): 0.2167 % / 0.9601 % ||T1||/||T2|| : 9.1639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.683643 | | 3 2 | 1 2 | 31 | | 0.683643 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022057 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021696 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0941353486 Total MP2 energy: -460.3415404989 Total CC2 energy: -460.3425626224 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4270150 | 11.61967 | 93718.959 | 97.08 | | ^1A1 | 2 | 0.6042456 | 16.44236 | 132616.575 | 97.68 | | ^1A1 | 3 | 0.6165789 | 16.77797 | 135323.430 | 96.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3050114 | 8.29978 | 66942.273 | 99.44 | | ^3A1 | 2 | 0.5539533 | 15.07384 | 121578.689 | 99.44 | | ^3A1 | 3 | 0.5630027 | 15.32008 | 123564.800 | 99.31 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2538961 | 6.90886 | 55723.756 | 96.38 | | ^1B1 | 2 | 0.4774452 | 12.99194 | 104787.106 | 96.35 | | ^1B1 | 3 | 0.5550914 | 15.10480 | 121828.469 | 96.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2311394 | 6.28962 | 50729.242 | 99.05 | | ^3B1 | 2 | 0.4565513 | 12.42339 | 100201.427 | 98.93 | | ^3B1 | 3 | 0.5386075 | 14.65626 | 118210.683 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2538961 | 6.90886 | 55723.756 | 96.38 | | ^1B2 | 2 | 0.4774452 | 12.99194 | 104787.106 | 96.35 | | ^1B2 | 3 | 0.5550914 | 15.10480 | 121828.469 | 96.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2311394 | 6.28962 | 50729.242 | 99.05 | | ^3B2 | 2 | 0.4565513 | 12.42339 | 100201.427 | 98.93 | | ^3B2 | 3 | 0.5386075 | 14.65626 | 118210.683 | 99.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6042457 | 16.44236 | 132616.597 | 97.28 | | ^1A2 | 2 | 0.6062217 | 16.49613 | 133050.290 | 97.40 | | ^1A2 | 3 | 0.6478986 | 17.63022 | 142197.303 | 97.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5835634 | 15.87957 | 128077.366 | 99.28 | | ^3A2 | 2 | 0.6081430 | 16.54841 | 133471.957 | 99.16 | | ^3A2 | 3 | 0.6203157 | 16.87965 | 136143.552 | 99.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9155476211 2 ^1A1 -459.7383170413 3 ^1A1 -459.7259837008 1 ^3A1 -460.0375511815 2 ^3A1 -459.7886093502 3 ^3A1 -459.7795599639 1 ^1B1 -460.0886665051 2 ^1B1 -459.8651174334 3 ^1B1 -459.7874712682 1 ^3B1 -460.1114231860 2 ^3B1 -459.8860113232 3 ^3B1 -459.8039551134 1 ^1B2 -460.0886665051 2 ^1B2 -459.8651174334 3 ^1B2 -459.7874712682 1 ^3B2 -460.1114231860 2 ^3B2 -459.8860113232 3 ^3B2 -459.8039551134 1 ^1A2 -459.7383169397 2 ^1A2 -459.7363408908 3 ^1A2 -459.6946640339 1 ^3A2 -459.7589991992 2 ^3A2 -459.7344196352 3 ^3A2 -459.7222469491 Total SCF energy: -460.0941353486 Total RSTAR energy: -460.3425626224 Total CCSD energy: -460.3603885159 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4243009 | 11.54582 | 93123.289 | 95.54 | | ^1A1 | 2 | 0.5987366 | 16.29245 | 131407.498 | 96.42 | | ^1A1 | 3 | 0.6112950 | 16.63418 | 134163.754 | 95.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3029061 | 8.24250 | 66480.215 | 99.23 | | ^3A1 | 2 | 0.5514434 | 15.00554 | 121027.844 | 99.23 | | ^3A1 | 3 | 0.5604945 | 15.25183 | 123014.318 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2487233 | 6.76811 | 54588.464 | 94.07 | | ^1B1 | 2 | 0.4743868 | 12.90872 | 104115.857 | 95.02 | | ^1B1 | 3 | 0.5506437 | 14.98378 | 120852.332 | 95.71 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2279735 | 6.20347 | 50034.395 | 98.62 | | ^3B1 | 2 | 0.4543960 | 12.36474 | 99728.390 | 98.71 | | ^3B1 | 3 | 0.5351797 | 14.56298 | 117458.359 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2487233 | 6.76811 | 54588.464 | 94.07 | | ^1B2 | 2 | 0.4743868 | 12.90872 | 104115.857 | 95.02 | | ^1B2 | 3 | 0.5506437 | 14.98378 | 120852.332 | 95.71 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2279735 | 6.20347 | 50034.395 | 98.62 | | ^3B2 | 2 | 0.4543960 | 12.36474 | 99728.390 | 98.71 | | ^3B2 | 3 | 0.5351797 | 14.56298 | 117458.359 | 98.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5987367 | 16.29245 | 131407.513 | 95.82 | | ^1A2 | 2 | 0.6002142 | 16.33266 | 131731.789 | 96.00 | | ^1A2 | 3 | 0.6403814 | 17.42567 | 140547.479 | 95.84 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5796929 | 15.77425 | 127227.885 | 99.01 | | ^3A2 | 2 | 0.6015280 | 16.36841 | 132020.133 | 98.76 | | ^3A2 | 3 | 0.6154718 | 16.74784 | 135080.452 | 99.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9360875874 2 ^1A1 -459.7616518948 3 ^1A1 -459.7490934662 1 ^3A1 -460.0574823664 2 ^3A1 -459.8089450767 3 ^3A1 -459.7998940388 1 ^1B1 -460.1116651724 2 ^1B1 -459.8860017609 3 ^1B1 -459.8097447720 1 ^3B1 -460.1324150342 2 ^3B1 -459.9059925335 3 ^3B1 -459.8252088506 1 ^1B2 -460.1116651724 2 ^1B2 -459.8860017609 3 ^1B2 -459.8097447720 1 ^3B2 -460.1324150342 2 ^3B2 -459.9059925335 3 ^3B2 -459.8252088506 1 ^1A2 -459.7616518280 2 ^1A2 -459.7601743161 3 ^1A2 -459.7200070771 1 ^3A2 -459.7806956147 2 ^3A2 -459.7588605221 3 ^3A2 -459.7449166859 Total SCF energy: -460.0941353486 Total RSTAR energy: -460.3603885159 Total CC3 energy: -460.3694957547 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4214874 | 11.46926 | 92505.788 | 94.73 | | ^1A1 | 2 | 0.5966890 | 16.23673 | 130958.097 | 95.49 | | ^1A1 | 3 | 0.6087490 | 16.56490 | 133604.954 | 93.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3031847 | 8.25008 | 66541.360 | 99.12 | | ^3A1 | 2 | 0.5506231 | 14.98322 | 120847.797 | 99.08 | | ^3A1 | 3 | 0.5594281 | 15.22281 | 122780.266 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2449702 | 6.66598 | 53764.742 | 92.79 | | ^1B1 | 2 | 0.4719139 | 12.84143 | 103573.134 | 93.85 | | ^1B1 | 3 | 0.5481857 | 14.91689 | 120312.855 | 94.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2255724 | 6.13814 | 49507.422 | 98.33 | | ^3B1 | 2 | 0.4527409 | 12.31971 | 99365.141 | 98.36 | | ^3B1 | 3 | 0.5329483 | 14.50226 | 116968.634 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2449702 | 6.66598 | 53764.742 | 92.79 | | ^1B2 | 2 | 0.4719139 | 12.84143 | 103573.134 | 93.85 | | ^1B2 | 3 | 0.5481857 | 14.91689 | 120312.855 | 94.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2255724 | 6.13814 | 49507.422 | 98.33 | | ^3B2 | 2 | 0.4527409 | 12.31971 | 99365.141 | 98.36 | | ^3B2 | 3 | 0.5329483 | 14.50226 | 116968.634 | 98.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5966888 | 16.23673 | 130958.062 | 94.65 | | ^1A2 | 2 | 0.5984199 | 16.28383 | 131337.983 | 95.28 | | ^1A2 | 3 | 0.6392405 | 17.39462 | 140297.063 | 95.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5782791 | 15.73577 | 126917.590 | 98.82 | | ^3A2 | 2 | 0.5982246 | 16.27852 | 131295.113 | 93.52 | | ^3A2 | 3 | 0.6079411 | 16.54292 | 133427.653 | 57.85 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9480083699 2 ^1A1 -459.7728067532 3 ^1A1 -459.7607467867 1 ^3A1 -460.0663110064 2 ^3A1 -459.8188726716 3 ^3A1 -459.8100676939 1 ^1B1 -460.1245255621 2 ^1B1 -459.8975818287 3 ^1B1 -459.8213100462 1 ^3B1 -460.1439233388 2 ^3B1 -459.9167548575 3 ^3B1 -459.8365474392 1 ^1B2 -460.1245255621 2 ^1B2 -459.8975818287 3 ^1B2 -459.8213100462 1 ^3B2 -460.1439233388 2 ^3B2 -459.9167548575 3 ^3B2 -459.8365474392 1 ^1A2 -459.7728069154 2 ^1A2 -459.7710758678 3 ^1A2 -459.7302552956 1 ^3A2 -459.7912166588 2 ^3A2 -459.7712711967 3 ^3A2 -459.7615546284 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 5050.628 1280.209 Date and time (Linux) : Thu Jan 16 10:04:50 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 24 minutes 11 seconds Total wall time used in DALTON: 21 minutes 20 seconds Date and time (Linux) : Thu Jan 16 10:04:50 2020 Host name : nazare094.cluster